vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.03.18 14:33:54 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = M6_341_750_noD2_0.05_e4_normal PREC = Normal ENCUT = 750 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.050000000000000003 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0006 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M6_341_750_noD2_0.05_e4_normal positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.000- 25 2.04 27 2.04 29 2.05 31 2.05 33 2.06 35 2.06 2 0.000 0.000 0.500- 26 2.04 28 2.04 30 2.05 32 2.05 34 2.06 36 2.06 3 0.061 0.878 0.250- 42 2.04 41 2.04 45 2.05 46 2.05 37 2.08 38 2.08 4 0.939 0.122 0.750- 44 2.04 43 2.04 47 2.05 48 2.05 39 2.08 40 2.08 5 0.423 0.893 0.123- 13 1.46 21 1.47 9 1.48 17 1.48 6 0.685 0.893 0.377- 14 1.46 22 1.47 10 1.48 18 1.48 7 0.577 0.107 0.877- 15 1.46 23 1.47 11 1.48 19 1.48 8 0.315 0.107 0.623- 16 1.46 24 1.47 12 1.48 20 1.48 9 0.182 0.187 0.136- 5 1.48 10 0.632 0.187 0.364- 6 1.48 11 0.818 0.813 0.864- 7 1.48 12 0.368 0.813 0.636- 8 1.48 13 0.547 0.883 0.166- 5 1.46 14 0.570 0.883 0.334- 6 1.46 15 0.453 0.117 0.834- 7 1.46 16 0.430 0.117 0.666- 8 1.46 17 0.422 0.977 0.068- 5 1.48 18 0.601 0.977 0.432- 6 1.48 19 0.578 0.023 0.932- 7 1.48 20 0.399 0.023 0.568- 8 1.48 21 0.535 0.530 0.119- 5 1.47 22 0.936 0.530 0.381- 6 1.47 23 0.465 0.470 0.881- 7 1.47 24 0.064 0.470 0.619- 8 1.47 25 0.871 0.432 0.047- 53 0.78 49 0.82 1 2.04 26 0.697 0.432 0.453- 54 0.78 50 0.82 2 2.04 27 0.129 0.568 0.953- 55 0.78 51 0.82 1 2.04 28 0.303 0.568 0.547- 56 0.78 52 0.82 2 2.04 29 0.211 0.649 0.067- 57 0.78 61 0.83 1 2.05 30 0.140 0.649 0.433- 58 0.78 62 0.83 2 2.05 31 0.789 0.351 0.933- 59 0.78 63 0.83 1 2.05 32 0.860 0.351 0.567- 60 0.78 64 0.83 2 2.05 33 0.759 0.104 0.021- 65 0.79 69 0.80 1 2.06 34 0.136 0.104 0.479- 66 0.79 70 0.80 2 2.06 35 0.241 0.896 0.979- 67 0.79 71 0.80 1 2.06 36 0.864 0.896 0.521- 68 0.79 72 0.80 2 2.06 37 0.742 0.288 0.282- 73 0.78 77 0.82 3 2.08 38 0.969 0.288 0.218- 74 0.78 78 0.82 3 2.08 39 0.258 0.712 0.718- 75 0.78 79 0.82 4 2.08 40 0.031 0.712 0.782- 76 0.78 80 0.82 4 2.08 41 0.143 0.483 0.281- 85 0.75 81 0.79 3 2.04 42 0.374 0.483 0.219- 86 0.75 82 0.79 3 2.04 43 0.857 0.517 0.719- 87 0.75 83 0.79 4 2.04 44 0.626 0.517 0.781- 88 0.75 84 0.79 4 2.04 45 0.918 0.881 0.179- 89 0.81 93 0.83 3 2.05 46 0.201 0.881 0.321- 90 0.81 94 0.83 3 2.05 47 0.082 0.119 0.821- 91 0.81 95 0.83 4 2.05 48 0.799 0.119 0.679- 92 0.81 96 0.83 4 2.05 49 0.949 0.388 0.075- 25 0.82 50 0.663 0.388 0.425- 26 0.82 51 0.051 0.612 0.925- 27 0.82 52 0.337 0.612 0.575- 28 0.82 53 0.747 0.604 0.056- 25 0.78 54 0.649 0.604 0.444- 26 0.78 55 0.253 0.396 0.944- 27 0.78 56 0.351 0.396 0.556- 28 0.78 57 0.274 0.454 0.068- 29 0.78 58 0.272 0.454 0.432- 30 0.78 59 0.726 0.546 0.932- 31 0.78 60 0.728 0.546 0.568- 32 0.78 61 0.302 0.618 0.087- 29 0.83 62 0.080 0.618 0.413- 30 0.83 63 0.698 0.382 0.913- 31 0.83 64 0.920 0.382 0.587- 32 0.83 65 0.679 0.246 0.046- 33 0.79 66 0.075 0.246 0.454- 34 0.79 67 0.321 0.754 0.954- 35 0.79 68 0.925 0.754 0.546- 36 0.79 69 0.711 0.064 0.001- 33 0.80 70 0.225 0.064 0.499- 34 0.80 71 0.289 0.936 0.999- 35 0.80 72 0.775 0.936 0.501- 36 0.80 73 0.735 0.212 0.303- 37 0.78 74 0.053 0.212 0.197- 38 0.78 75 0.265 0.788 0.697- 39 0.78 76 0.947 0.788 0.803- 40 0.78 77 0.685 0.478 0.296- 37 0.82 78 0.837 0.478 0.204- 38 0.82 79 0.315 0.522 0.704- 39 0.82 80 0.163 0.522 0.796- 40 0.82 81 0.264 0.300 0.296- 41 0.79 82 0.436 0.300 0.204- 42 0.79 83 0.736 0.700 0.704- 43 0.79 84 0.564 0.700 0.796- 44 0.79 85 0.090 0.440 0.272- 41 0.75 86 0.470 0.440 0.228- 42 0.75 87 0.910 0.560 0.728- 43 0.75 88 0.530 0.560 0.772- 44 0.75 89 0.993 0.690 0.163- 45 0.81 90 0.317 0.690 0.337- 46 0.81 91 0.007 0.310 0.837- 47 0.81 92 0.683 0.310 0.663- 48 0.81 93 0.807 0.066 0.159- 45 0.83 94 0.127 0.066 0.341- 46 0.83 95 0.193 0.934 0.841- 47 0.83 96 0.873 0.934 0.659- 48 0.83 LATTYP: Found a base centered monoclinic cell. ALAT = 9.9750000000 B/A-ratio = 0.7204010025 C/A-ratio = 2.4327819548 COS(beta) = -0.1526408703 Lattice vectors: A1 = ( 4.9875000000, -3.5930000000, 0.0000000000) A2 = ( 4.9875000000, 3.5930000000, 0.0000000000) A3 = ( -3.7041360000, 0.0000000000, 23.9826325800) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry S_2 . The point group associated with its full space group is C_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry S_2 . The point group associated with its full space group is C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 859.5417 direct lattice vectors reciprocal lattice vectors 9.975000000 0.000000000 0.000000000 0.100250627 -0.139159477 0.015483786 4.987500000 3.593000000 0.000000000 0.000000000 0.278318954 0.000000000 -3.704136000 0.000000000 23.982632580 0.000000000 0.000000000 0.041696840 length of vectors 9.975000000 6.146934622 24.266999999 0.172207130 0.278318954 0.041696840 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.061040000 0.877920000 0.250000000 0.938960000 0.122080000 0.750000000 0.422630000 0.892840000 0.123080000 0.684530000 0.892840000 0.376920000 0.577370000 0.107160000 0.876920000 0.315470000 0.107160000 0.623080000 0.181820000 0.186680000 0.136010000 0.631500000 0.186680000 0.363990000 0.818180000 0.813320000 0.863990000 0.368500000 0.813320000 0.636010000 0.547140000 0.882520000 0.166420000 0.570340000 0.882520000 0.333580000 0.452860000 0.117480000 0.833580000 0.429660000 0.117480000 0.666420000 0.421710000 0.977320000 0.068330000 0.600970000 0.977320000 0.431670000 0.578290000 0.022680000 0.931670000 0.399030000 0.022680000 0.568330000 0.534800000 0.529660000 0.119160000 0.935540000 0.529660000 0.380840000 0.465200000 0.470340000 0.880840000 0.064460000 0.470340000 0.619160000 0.871470000 0.431800000 0.046830000 0.696730000 0.431800000 0.453170000 0.128530000 0.568200000 0.953170000 0.303270000 0.568200000 0.546830000 0.210830000 0.649400000 0.067220000 0.139770000 0.649400000 0.432780000 0.789170000 0.350600000 0.932780000 0.860230000 0.350600000 0.567220000 0.759420000 0.104200000 0.021440000 0.136380000 0.104200000 0.478560000 0.240580000 0.895800000 0.978560000 0.863620000 0.895800000 0.521440000 0.742190000 0.288400000 0.281920000 0.969410000 0.288400000 0.218080000 0.257810000 0.711600000 0.718080000 0.030590000 0.711600000 0.781920000 0.142530000 0.483000000 0.280580000 0.374470000 0.483000000 0.219420000 0.857470000 0.517000000 0.719420000 0.625530000 0.517000000 0.780580000 0.917970000 0.881000000 0.179280000 0.201030000 0.881000000 0.320720000 0.082030000 0.119000000 0.820720000 0.798970000 0.119000000 0.679280000 0.949000000 0.388000000 0.074800000 0.663000000 0.388000000 0.425200000 0.051000000 0.612000000 0.925200000 0.337000000 0.612000000 0.574800000 0.747000000 0.604000000 0.055800000 0.649000000 0.604000000 0.444200000 0.253000000 0.396000000 0.944200000 0.351000000 0.396000000 0.555800000 0.274000000 0.454000000 0.068100000 0.272000000 0.454000000 0.431900000 0.726000000 0.546000000 0.931900000 0.728000000 0.546000000 0.568100000 0.302000000 0.618000000 0.086800000 0.080000000 0.618000000 0.413200000 0.698000000 0.382000000 0.913200000 0.920000000 0.382000000 0.586800000 0.679000000 0.246000000 0.045600000 0.075000000 0.246000000 0.454400000 0.321000000 0.754000000 0.954400000 0.925000000 0.754000000 0.545600000 0.711000000 0.064000000 0.000800000 0.225000000 0.064000000 0.499200000 0.289000000 0.936000000 0.999200000 0.775000000 0.936000000 0.500800000 0.735000000 0.212000000 0.302700000 0.053000000 0.212000000 0.197300000 0.265000000 0.788000000 0.697300000 0.947000000 0.788000000 0.802700000 0.685000000 0.478000000 0.295700000 0.837000000 0.478000000 0.204300000 0.315000000 0.522000000 0.704300000 0.163000000 0.522000000 0.795700000 0.264000000 0.300000000 0.295800000 0.436000000 0.300000000 0.204200000 0.736000000 0.700000000 0.704200000 0.564000000 0.700000000 0.795800000 0.090000000 0.440000000 0.271500000 0.470000000 0.440000000 0.228500000 0.910000000 0.560000000 0.728500000 0.530000000 0.560000000 0.771500000 0.993000000 0.690000000 0.162700000 0.317000000 0.690000000 0.337300000 0.007000000 0.310000000 0.837300000 0.683000000 0.310000000 0.662700000 0.807000000 0.066000000 0.159200000 0.127000000 0.066000000 0.340800000 0.193000000 0.934000000 0.840800000 0.873000000 0.934000000 0.659200000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 4 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033416876 -0.046386492 0.005161262 0.333333333 -0.000000000 0.000000000 0.000000000 0.069579738 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000 0.000000000 0.041696840 0.000000000 0.000000000 1.000000000 Length of vectors 0.057402377 0.069579738 0.041696840 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | Your reciprocal lattice and k-lattice belong to different lattice | | classes: | | | | The reciprocal lattice is base-centered monoclinic, | | whereas your k-lattice is triclinic. | | | | Results are often still useful ... | | | ----------------------------------------------------------------------------- WARNING: IBZKPT: internal override: KBLOWUP is changed to .FALSE. ... skipping the blow-up phase ... Subroutine IBZKPT returns following result: =========================================== Found 7 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 2.000000 0.000000 0.250000 0.000000 2.000000 0.333333 0.250000 0.000000 2.000000 -0.333333 0.250000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.033417 -0.046386 0.005161 2.000000 0.000000 0.069580 0.000000 2.000000 0.033417 0.023193 0.005161 2.000000 -0.033417 0.115966 -0.005161 2.000000 0.000000 0.139159 0.000000 1.000000 0.033417 0.092773 0.005161 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 7 k-points in BZ NKDIM = 7 number of bands NBANDS= 224 number of dos NEDOS = 301 number of ions NIONS = 96 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 493920 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 24607 dimension x,y,z NGX = 70 NGY = 42 NGZ = 168 dimension x,y,z NGXF= 140 NGYF= 84 NGZF= 336 support grid NGXF= 140 NGYF= 84 NGZF= 336 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 11.67, 11.36, 11.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.33, 22.72, 23.02 a.u. SYSTEM = M6_341_750_noD2_0.05_e4_normal POSCAR = M6_341_750_noD2_0.05_e4_normal Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 750.0 eV 55.12 Ry 7.42 a.u. 22.27 13.73 54.19*2*pi/ulx,y,z ENINI = 750.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.5E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.227E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 32.07 16.00 1.00 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 320.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.11E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 8.95 60.42 Fermi-wavevector in a.u.,A,eV,Ry = 1.177703 2.225536 18.871072 1.386985 Thomas-Fermi vector in A = 2.314045 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 64 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 859.54 direct lattice vectors reciprocal lattice vectors 9.975000000 0.000000000 0.000000000 0.100250627 -0.139159477 0.015483786 4.987500000 3.593000000 0.000000000 0.000000000 0.278318954 0.000000000 -3.704136000 0.000000000 23.982632580 0.000000000 0.000000000 0.041696840 length of vectors 9.975000000 6.146934622 24.266999999 0.172207130 0.278318954 0.041696840 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.03341688 -0.04638649 0.00516126 0.167 0.00000000 0.06957974 0.00000000 0.167 0.03341688 0.02319325 0.00516126 0.167 -0.03341688 0.11596623 -0.00516126 0.167 0.00000000 0.13915948 0.00000000 0.083 0.03341688 0.09277298 0.00516126 0.167 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.33333333 0.00000000 0.00000000 0.167 0.00000000 0.25000000 0.00000000 0.167 0.33333333 0.25000000 0.00000000 0.167 -0.33333333 0.25000000 0.00000000 0.167 0.00000000 0.50000000 0.00000000 0.083 0.33333333 0.50000000 0.00000000 0.167 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.06104000 0.87792000 0.25000000 0.93896000 0.12208000 0.75000000 0.42263000 0.89284000 0.12308000 0.68453000 0.89284000 0.37692000 0.57737000 0.10716000 0.87692000 0.31547000 0.10716000 0.62308000 0.18182000 0.18668000 0.13601000 0.63150000 0.18668000 0.36399000 0.81818000 0.81332000 0.86399000 0.36850000 0.81332000 0.63601000 0.54714000 0.88252000 0.16642000 0.57034000 0.88252000 0.33358000 0.45286000 0.11748000 0.83358000 0.42966000 0.11748000 0.66642000 0.42171000 0.97732000 0.06833000 0.60097000 0.97732000 0.43167000 0.57829000 0.02268000 0.93167000 0.39903000 0.02268000 0.56833000 0.53480000 0.52966000 0.11916000 0.93554000 0.52966000 0.38084000 0.46520000 0.47034000 0.88084000 0.06446000 0.47034000 0.61916000 0.87147000 0.43180000 0.04683000 0.69673000 0.43180000 0.45317000 0.12853000 0.56820000 0.95317000 0.30327000 0.56820000 0.54683000 0.21083000 0.64940000 0.06722000 0.13977000 0.64940000 0.43278000 0.78917000 0.35060000 0.93278000 0.86023000 0.35060000 0.56722000 0.75942000 0.10420000 0.02144000 0.13638000 0.10420000 0.47856000 0.24058000 0.89580000 0.97856000 0.86362000 0.89580000 0.52144000 0.74219000 0.28840000 0.28192000 0.96941000 0.28840000 0.21808000 0.25781000 0.71160000 0.71808000 0.03059000 0.71160000 0.78192000 0.14253000 0.48300000 0.28058000 0.37447000 0.48300000 0.21942000 0.85747000 0.51700000 0.71942000 0.62553000 0.51700000 0.78058000 0.91797000 0.88100000 0.17928000 0.20103000 0.88100000 0.32072000 0.08203000 0.11900000 0.82072000 0.79897000 0.11900000 0.67928000 0.94900000 0.38800000 0.07480000 0.66300000 0.38800000 0.42520000 0.05100000 0.61200000 0.92520000 0.33700000 0.61200000 0.57480000 0.74700000 0.60400000 0.05580000 0.64900000 0.60400000 0.44420000 0.25300000 0.39600000 0.94420000 0.35100000 0.39600000 0.55580000 0.27400000 0.45400000 0.06810000 0.27200000 0.45400000 0.43190000 0.72600000 0.54600000 0.93190000 0.72800000 0.54600000 0.56810000 0.30200000 0.61800000 0.08680000 0.08000000 0.61800000 0.41320000 0.69800000 0.38200000 0.91320000 0.92000000 0.38200000 0.58680000 0.67900000 0.24600000 0.04560000 0.07500000 0.24600000 0.45440000 0.32100000 0.75400000 0.95440000 0.92500000 0.75400000 0.54560000 0.71100000 0.06400000 0.00080000 0.22500000 0.06400000 0.49920000 0.28900000 0.93600000 0.99920000 0.77500000 0.93600000 0.50080000 0.73500000 0.21200000 0.30270000 0.05300000 0.21200000 0.19730000 0.26500000 0.78800000 0.69730000 0.94700000 0.78800000 0.80270000 0.68500000 0.47800000 0.29570000 0.83700000 0.47800000 0.20430000 0.31500000 0.52200000 0.70430000 0.16300000 0.52200000 0.79570000 0.26400000 0.30000000 0.29580000 0.43600000 0.30000000 0.20420000 0.73600000 0.70000000 0.70420000 0.56400000 0.70000000 0.79580000 0.09000000 0.44000000 0.27150000 0.47000000 0.44000000 0.22850000 0.91000000 0.56000000 0.72850000 0.53000000 0.56000000 0.77150000 0.99300000 0.69000000 0.16270000 0.31700000 0.69000000 0.33730000 0.00700000 0.31000000 0.83730000 0.68300000 0.31000000 0.66270000 0.80700000 0.06600000 0.15920000 0.12700000 0.06600000 0.34080000 0.19300000 0.93400000 0.84080000 0.87300000 0.93400000 0.65920000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -1.85206800 0.00000000 11.99131629 4.06146600 3.15436656 5.99565815 7.19689800 0.43863344 17.98697444 8.21286869 3.20797412 2.95178242 9.88506331 3.20797412 9.03953387 3.04549531 0.38502588 21.03085016 1.37330069 0.38502588 14.94309871 2.24092146 0.67074124 3.26187786 5.88201054 0.67074124 8.72943843 9.01744254 2.92225876 20.72075472 5.37635346 2.92225876 15.25319415 9.24284769 3.17089436 3.99118971 8.85508431 3.17089436 8.00012658 2.01551631 0.42210564 19.99144287 2.40327969 0.42210564 15.98250600 8.82783714 3.51151076 1.63873328 9.27009486 3.51151076 10.35258301 2.43052686 0.08148924 22.34389930 1.98826914 0.08148924 13.63004957 7.53492440 1.90306838 2.85777050 10.56300760 1.90306838 9.13354579 3.72343960 1.68993162 21.12486208 0.69535640 1.68993162 14.84908679 10.67305106 1.55145740 1.12310668 7.42488094 1.55145740 10.86820961 0.58531294 2.04154260 22.85952590 3.83348306 2.04154260 13.11442297 5.09291973 2.33329420 1.61211256 3.03001227 2.33329420 10.37920373 6.16544427 1.25970580 22.37052002 8.22835173 1.25970580 13.60342885 8.01549532 0.37439060 0.51418764 0.10743668 0.37439060 11.47712865 3.24286868 3.21860940 23.46844494 11.15092732 3.21860940 12.50550393 7.79747023 1.03622120 6.76118378 10.30046177 1.03622120 5.23013251 3.46089377 2.55677880 17.22144880 0.95790223 2.55677880 18.75250007 2.79139277 1.73541900 6.72904705 5.33153923 1.73541900 5.26226924 8.46697123 1.85758100 17.25358553 5.92682477 1.85758100 18.72036334 12.88666075 3.16543300 4.29960637 5.21127125 3.16543300 7.69170992 -1.62829675 0.42756700 19.68302621 6.04709275 0.42756700 16.29092266 11.12435563 1.39408400 1.79390092 6.97357637 1.39408400 10.19741537 0.13400837 2.19891600 22.18873166 4.28478763 2.19891600 13.78521721 10.25708421 2.17017200 1.33823090 7.84084779 2.17017200 10.65308539 1.00127979 1.42282800 22.64440168 3.41751621 1.42282800 13.32954719 4.74522334 1.63122200 1.63321728 3.37770866 1.63122200 10.35809901 6.51314066 1.96177800 22.34941530 7.88065534 1.96177800 13.62453357 5.77320600 2.22047400 2.08169251 2.34972600 2.22047400 9.90962378 5.48515800 1.37252600 21.90094007 8.90863800 1.37252600 14.07300880 7.83104140 0.88387800 1.09360805 0.29189060 0.88387800 10.89770824 3.42732260 2.70912200 22.88902453 10.96647340 2.70912200 13.08492434 7.40846169 0.22995200 0.01918611 0.71447031 0.22995200 11.97213018 3.84990231 3.36304800 23.96344647 10.54389369 3.36304800 12.01050240 7.26773303 0.76171600 7.25954288 0.85519897 0.76171600 4.73177341 3.99063097 2.83128400 16.72308970 10.40316503 2.83128400 19.25085917 8.12158698 1.71745400 7.09166445 9.97634502 1.71745400 4.89965184 3.13677702 1.87554600 16.89096813 1.28201898 1.87554600 19.08298074 3.03396657 1.07790000 7.09406272 5.08896543 1.07790000 4.89725357 8.22439743 2.51510000 16.88856986 6.16939857 2.51510000 19.08537901 2.08657708 1.58092000 6.51128475 6.03635492 1.58092000 5.48003154 9.17178692 2.01208000 17.47134783 5.22200908 2.01208000 18.50260104 12.74388707 2.47917000 3.90197432 5.35404493 2.47917000 8.08934197 -1.48552307 1.11383000 20.08065826 5.90431907 1.11383000 15.89329061 7.78930155 0.23713800 3.81803511 0.33363045 0.23713800 8.17328118 3.46906245 3.35586200 20.16459747 10.92473355 3.35586200 15.80935140 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40103 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 40086 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 40040 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 40078 k-point 5 : -0.3333 0.2500 0.0000 plane waves: 40076 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 40022 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 40111 maximum and minimum number of plane-waves per node : 40111 40022 maximum number of plane-waves: 40111 maximum index in each direction: IXMAX= 22 IYMAX= 13 IZMAX= 54 IXMIN= -22 IYMIN= -14 IZMIN= -54 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 90 to avoid them WARNING: aliasing errors must be expected set NGY to 56 to avoid them WARNING: aliasing errors must be expected set NGZ to 224 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 277906. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 178489. kBytes fftplans : 6641. kBytes grid : 30011. kBytes one-center: 778. kBytes wavefun : 31987. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 27 NGZ =109 (NGX =140 NGY = 84 NGZ =336) gives a total of 132435 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 320.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 1289 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.186 Maximum number of real-space cells 4x 6x 1 Maximum number of reciprocal cells 3x 2x 6 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2529904E+04 (-0.2035642E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -7474.78867358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1112.64256526 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01390824 eigenvalues EBANDS = -1183.74661195 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2529.90448615 eV energy without entropy = 2529.91839439 energy(sigma->0) = 2529.91144027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2866760E+04 (-0.2786087E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -7474.78867358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1112.64256526 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4050.52048293 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.85547659 eV energy without entropy = -336.85547659 energy(sigma->0) = -336.85547659 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1892664E+03 (-0.1883986E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -7474.78867358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1112.64256526 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4239.78690101 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.12189467 eV energy without entropy = -526.12189467 energy(sigma->0) = -526.12189467 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2147956E+01 (-0.2141785E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -7474.78867358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1112.64256526 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4241.93485705 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.26985072 eV energy without entropy = -528.26985072 energy(sigma->0) = -528.26985072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.3136917E-01 (-0.3135721E-01) number of electron 319.9999972 magnetization augmentation part 32.9019610 magnetization Broyden mixing: rms(total) = 0.10282E+02 rms(broyden)= 0.10282E+02 rms(prec ) = 0.10456E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -7474.78867358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1112.64256526 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4241.96622622 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.30121988 eV energy without entropy = -528.30121988 energy(sigma->0) = -528.30121988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8372540E+02 (-0.2531131E+02) number of electron 319.9999974 magnetization augmentation part 27.5581100 magnetization Broyden mixing: rms(total) = 0.43876E+01 rms(broyden)= 0.43875E+01 rms(prec ) = 0.44129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 1.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8298.45946498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1167.35114020 PAW double counting = 23950.92662156 -23820.83168877 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3371.53424665 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.57582400 eV energy without entropy = -444.57582400 energy(sigma->0) = -444.57582400 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2630643E+01 (-0.1710082E+01) number of electron 319.9999975 magnetization augmentation part 26.7686762 magnetization Broyden mixing: rms(total) = 0.23425E+01 rms(broyden)= 0.23425E+01 rms(prec ) = 0.23512E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6714 0.9976 2.3453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8531.03204733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1183.11786405 PAW double counting = 33723.33601896 -33595.23477148 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3150.10405997 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.94518113 eV energy without entropy = -441.94518113 energy(sigma->0) = -441.94518113 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.4067609E+00 (-0.1349568E+00) number of electron 319.9999975 magnetization augmentation part 26.9582972 magnetization Broyden mixing: rms(total) = 0.20667E+00 rms(broyden)= 0.20667E+00 rms(prec ) = 0.21151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 2.1969 0.9832 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8590.50568675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.08520568 PAW double counting = 41028.82550306 -40900.52859694 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3095.38665993 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.53842024 eV energy without entropy = -441.53842024 energy(sigma->0) = -441.53842024 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1526505E-01 (-0.1667988E-01) number of electron 319.9999975 magnetization augmentation part 26.9503972 magnetization Broyden mixing: rms(total) = 0.92599E-01 rms(broyden)= 0.92598E-01 rms(prec ) = 0.96464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 2.3196 1.0190 1.0190 1.5839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8586.35609053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1187.85272165 PAW double counting = 40392.34670979 -40264.10110968 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3099.26773116 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.55368529 eV energy without entropy = -441.55368529 energy(sigma->0) = -441.55368529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1812768E-01 (-0.2172997E-02) number of electron 319.9999975 magnetization augmentation part 26.9449543 magnetization Broyden mixing: rms(total) = 0.36105E-01 rms(broyden)= 0.36105E-01 rms(prec ) = 0.37896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5655 2.3656 2.2864 0.9766 1.0994 1.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8594.57061969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.52916245 PAW double counting = 40553.28274920 -40425.06340372 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3091.72151585 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.57181296 eV energy without entropy = -441.57181296 energy(sigma->0) = -441.57181296 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.5106865E-02 (-0.6733877E-03) number of electron 319.9999975 magnetization augmentation part 26.9430273 magnetization Broyden mixing: rms(total) = 0.10127E-01 rms(broyden)= 0.10127E-01 rms(prec ) = 0.11024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 2.5991 2.2943 1.0245 1.0245 1.0759 1.0759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8598.11113401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.79810997 PAW double counting = 40474.43486136 -40346.22309434 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3088.44747745 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.57691983 eV energy without entropy = -441.57691983 energy(sigma->0) = -441.57691983 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.5026885E-03 (-0.9632300E-04) number of electron 319.9999975 magnetization augmentation part 26.9421864 magnetization Broyden mixing: rms(total) = 0.87641E-02 rms(broyden)= 0.87641E-02 rms(prec ) = 0.92225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 2.6124 2.4188 1.3378 1.3378 1.0598 1.0598 0.8892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8598.82756760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.85045781 PAW double counting = 40457.48299255 -40329.27146455 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3087.78365537 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.57742252 eV energy without entropy = -441.57742252 energy(sigma->0) = -441.57742252 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.7152399E-04 (-0.2428046E-04) number of electron 319.9999975 magnetization augmentation part 26.9421864 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8599.02796034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.85945941 PAW double counting = 40437.49800796 -40309.28490835 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3087.59390735 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 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21.03085 -0.140933 -0.273933 0.426833 1.37330 0.38503 14.94310 0.140933 -0.273933 -0.426833 2.24092 0.67074 3.26188 -0.828373 0.778024 0.353498 5.88201 0.67074 8.72944 0.828373 0.778024 -0.353498 9.01744 2.92226 20.72075 0.828373 -0.778024 -0.353498 5.37635 2.92226 15.25319 -0.828373 -0.778024 0.353498 9.24285 3.17089 3.99119 0.898922 -0.081883 0.934957 8.85508 3.17089 8.00013 -0.898922 -0.081883 -0.934957 2.01552 0.42211 19.99144 -0.898922 0.081883 -0.934957 2.40328 0.42211 15.98251 0.898922 0.081883 0.934957 8.82784 3.51151 1.63873 0.406829 0.139498 -0.741411 9.27009 3.51151 10.35258 -0.406829 0.139498 0.741411 2.43053 0.08149 22.34390 -0.406829 -0.139498 0.741411 1.98827 0.08149 13.63005 0.406829 -0.139498 -0.741411 7.53492 1.90307 2.85777 -0.635709 -1.124907 -0.010594 10.56301 1.90307 9.13355 0.635709 -1.124907 0.010594 3.72344 1.68993 21.12486 0.635709 1.124907 0.010594 0.69536 1.68993 14.84909 -0.635709 1.124907 -0.010594 10.67305 1.55146 1.12311 4.290751 -13.822906 -15.326481 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18.72036 17.738810 -19.493003 -1.000558 12.88666 3.16543 4.29961 4.392582 3.309794 14.864201 5.21127 3.16543 7.69171 -4.392582 3.309794 -14.864201 -1.62830 0.42757 19.68303 -4.392582 -3.309794 -14.864201 6.04709 0.42757 16.29092 4.392582 -3.309794 14.864201 11.12436 1.39408 1.79390 8.093599 -3.487151 10.666687 6.97358 1.39408 10.19742 -8.093599 -3.487151 -10.666687 0.13401 2.19892 22.18873 -8.093599 3.487151 -10.666687 4.28479 2.19892 13.78522 8.093599 3.487151 10.666687 10.25708 2.17017 1.33823 -12.290980 17.434025 4.870147 7.84085 2.17017 10.65309 12.290980 17.434025 -4.870147 1.00128 1.42283 22.64440 12.290980 -17.434025 -4.870147 3.41752 1.42283 13.32955 -12.290980 -17.434025 4.870147 4.74522 1.63122 1.63322 -9.906359 -17.825357 -0.078537 3.37771 1.63122 10.35810 9.906359 -17.825357 0.078537 6.51314 1.96178 22.34942 9.906359 17.825357 0.078537 7.88066 1.96178 13.62453 -9.906359 17.825357 -0.078537 5.77321 2.22047 2.08169 10.234497 -0.744841 6.773862 2.34973 2.22047 9.90962 -10.234497 -0.744841 -6.773862 5.48516 1.37253 21.90094 -10.234497 0.744841 -6.773862 8.90864 1.37253 14.07301 10.234497 0.744841 6.773862 7.83104 0.88388 1.09361 -4.025679 11.539683 13.390496 0.29189 0.88388 10.89771 4.025679 11.539683 -13.390496 3.42732 2.70912 22.88902 4.025679 -11.539683 -13.390496 10.96647 2.70912 13.08492 -4.025679 -11.539683 13.390496 7.40846 0.22995 0.01919 -13.312662 -3.349190 -11.059662 0.71447 0.22995 11.97213 13.312662 -3.349190 11.059662 3.84990 3.36305 23.96345 13.312662 3.349190 11.059662 10.54389 3.36305 12.01050 -13.312662 3.349190 -11.059662 7.26773 0.76172 7.25954 -14.706594 -7.796389 13.531099 0.85520 0.76172 4.73177 14.706594 -7.796389 -13.531099 3.99063 2.83128 16.72309 14.706594 7.796389 -13.531099 10.40317 2.83128 19.25086 -14.706594 7.796389 13.531099 8.12159 1.71745 7.09166 5.711775 11.442760 5.181583 9.97635 1.71745 4.89965 -5.711775 11.442760 -5.181583 3.13678 1.87555 16.89097 -5.711775 -11.442760 -5.181583 1.28202 1.87555 19.08298 5.711775 -11.442760 5.181583 3.03397 1.07790 7.09406 6.927256 -15.405369 9.168798 5.08897 1.07790 4.89725 -6.927256 -15.405369 -9.168798 8.22440 2.51510 16.88857 -6.927256 15.405369 -9.168798 6.16940 2.51510 19.08538 6.927256 15.405369 9.168798 2.08658 1.58092 6.51128 -24.717596 -4.269836 -8.015912 6.03635 1.58092 5.48003 24.717596 -4.269836 8.015912 9.17179 2.01208 17.47135 24.717596 4.269836 8.015912 5.22201 2.01208 18.50260 -24.717596 4.269836 -8.015912 12.74389 2.47917 3.90197 -2.869688 -13.862812 -7.839771 5.35404 2.47917 8.08934 2.869688 -13.862812 7.839771 -1.48552 1.11383 20.08066 2.869688 13.862812 7.839771 5.90432 1.11383 15.89329 -2.869688 13.862812 -7.839771 7.78930 0.23714 3.81804 -1.605181 10.499045 -7.296753 0.33363 0.23714 8.17328 1.605181 10.499045 7.296753 3.46906 3.35586 20.16460 1.605181 -10.499045 7.296753 10.92473 3.35586 15.80935 -1.605181 -10.499045 -7.296753 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -441.5774940400 eV energy without entropy= -441.5774940400 energy(sigma->0) = -441.57749404 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.6315074E+03 (-0.5057592E+04) number of electron 319.9999972 magnetization augmentation part 20.8489097 magnetization free energy = 0.189930012128E+03 energy without entropy= 0.189970520833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.5349472E+03 (-0.5881219E+03) number of electron 319.9999946 magnetization augmentation part 31.8990920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4767 0.4767 free energy = -0.345017167371E+03 energy without entropy= -0.345003910073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.1707726E+03 (-0.3350389E+02) number of electron 319.9999966 magnetization augmentation part 24.1458586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4685 0.5455 0.3916 free energy = -0.174244551110E+03 energy without entropy= -0.174220087990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1778105E+02 (-0.6616448E+01) number of electron 319.9999982 magnetization augmentation part 21.1220253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4880 0.8087 0.3277 0.3277 free energy = -0.156463496255E+03 energy without entropy= -0.156435575729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1275848E+01 (-0.3899480E+01) number of electron 320.0000012 magnetization augmentation part 19.0712101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6156 0.9987 0.6347 0.6347 0.1943 free energy = -0.157739343971E+03 energy without entropy= -0.157737103937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.3613353E+01 (-0.2021324E+01) number of electron 319.9999978 magnetization augmentation part 21.6045565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7022 1.5878 0.7139 0.5127 0.5127 0.1838 free energy = -0.154125990643E+03 energy without entropy= -0.154046840970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.8355304E+01 (-0.2172530E+01) number of electron 319.9999983 magnetization augmentation part 20.1571761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6967 1.8441 0.5866 0.5866 0.4864 0.4864 0.1902 free energy = -0.145770686342E+03 energy without entropy= -0.145725566833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1481705E+01 (-0.9376469E+00) number of electron 319.9999966 magnetization augmentation part 21.5217629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6723 1.9347 0.5461 0.5461 0.5828 0.5787 0.1907 0.3269 free energy = -0.144288981780E+03 energy without entropy= -0.144232902801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.1382899E+01 (-0.1933402E+00) number of electron 319.9999972 magnetization augmentation part 20.3679032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6241 1.9222 0.5367 0.5367 0.5912 0.5912 0.1900 0.3125 0.3125 free energy = -0.142906083084E+03 energy without entropy= -0.142837447558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1458100E+00 (-0.3838312E-01) number of electron 319.9999970 magnetization augmentation part 20.7221735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7370 1.9830 1.0208 1.0208 0.5781 0.5781 0.5478 0.4363 0.1904 0.2775 free energy = -0.142760273122E+03 energy without entropy= -0.142689409897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.3355604E+00 (-0.2176593E+00) number of electron 319.9999981 magnetization augmentation part 20.4964236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7631 2.3122 1.1669 1.1669 0.5575 0.5575 0.6200 0.4084 0.4084 0.1907 0.2424 free energy = -0.143095833565E+03 energy without entropy= -0.143007318371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.4717901E+00 (-0.1637888E+00) number of electron 319.9999981 magnetization augmentation part 20.1172575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7467 2.3378 1.2353 1.2353 0.7017 0.5278 0.5278 0.4358 0.4358 0.1906 0.2879 0.2978 free energy = -0.142624043438E+03 energy without entropy= -0.142536744008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.8284123E-01 (-0.2135331E-01) number of electron 319.9999979 magnetization augmentation part 20.3646118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7761 2.4987 1.2682 1.2682 0.6201 0.6201 0.6580 0.6580 0.4677 0.4677 0.1906 0.3338 0.2618 free energy = -0.142541202210E+03 energy without entropy= -0.142443603637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1520790E-01 (-0.7791406E-02) number of electron 319.9999978 magnetization augmentation part 20.4553320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7847 2.5355 1.2540 1.2540 0.8574 0.8574 0.5809 0.5809 0.6277 0.4358 0.4358 0.1906 0.3263 0.2646 free energy = -0.142525994306E+03 energy without entropy= -0.142429650413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1758909E-01 (-0.2160661E-02) number of electron 319.9999979 magnetization augmentation part 20.3730829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8318 2.6677 1.6004 1.2608 1.0682 1.0682 0.5573 0.5573 0.5709 0.5653 0.4711 0.4711 0.1906 0.3338 0.2629 free energy = -0.142543583399E+03 energy without entropy= -0.142447798416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2945482E-01 (-0.4178088E-02) number of electron 319.9999977 magnetization augmentation part 20.4738274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7974 2.6798 1.4181 1.4181 1.1249 1.1249 0.5615 0.5615 0.4681 0.4681 0.5698 0.5042 0.1906 0.3389 0.2660 0.2660 free energy = -0.142514128584E+03 energy without entropy= -0.142425060367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2471606E-02 (-0.5916786E-03) number of electron 319.9999977 magnetization augmentation part 20.4577228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8284 2.6527 1.3741 1.3741 1.3803 1.3803 0.6084 0.6084 0.5729 0.5729 0.5154 0.5154 0.4555 0.4555 0.1906 0.3342 0.2628 free energy = -0.142516600191E+03 energy without entropy= -0.142427652966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.7096028E-03 (-0.1483375E-03) number of electron 319.9999977 magnetization augmentation part 20.4539795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8882 2.6839 1.9729 1.9729 1.2260 1.2260 0.8468 0.8468 0.5697 0.5697 0.1906 0.4697 0.4697 0.5125 0.4737 0.4737 0.2629 0.3327 free energy = -0.142517309793E+03 energy without entropy= -0.142428428768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.3475116E-02 (-0.9190435E-03) number of electron 319.9999976 magnetization augmentation part 20.4949200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9018 2.6437 2.2225 2.2225 1.2326 1.2326 0.8819 0.8819 0.5782 0.5782 0.6479 0.1906 0.4632 0.4632 0.2629 0.3329 0.4520 0.4520 0.4931 free energy = -0.142513834677E+03 energy without entropy= -0.142428330667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1820732E-03 (-0.1172685E-03) number of electron 319.9999976 magnetization augmentation part 20.4957711 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9112 2.6456 2.3005 2.3005 1.2995 1.2995 0.9696 0.9696 0.5863 0.5863 0.1906 0.6149 0.4718 0.4718 0.5104 0.5104 0.5435 0.2629 0.3327 0.4472 free energy = -0.142514016751E+03 energy without entropy= -0.142427959067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1053397E-03 (-0.1929662E-04) number of electron 319.9999976 magnetization augmentation part 20.4939821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9390 2.5599 2.2736 2.2736 1.6685 1.1141 1.1141 1.1296 0.8448 0.7430 0.7430 0.5801 0.5801 0.1906 0.4679 0.4679 0.2629 0.4796 0.4796 0.3328 0.4745 free energy = -0.142513911411E+03 energy without entropy= -0.142427437166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7313098E-04 (-0.1294283E-04) number of electron 319.9999976 magnetization augmentation part 20.4939821 magnetization free energy = -0.142513838280E+03 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0.592E-01 -.845E+01 0.336E+02 0.210E+00 -.287E+00 -.986E+00 -.572E+00 0.103E-02 0.153E-02 -.949E-02 ----------------------------------------------------------------------------------------------- -.500E-10 0.116E-10 0.137E-09 -.187E-12 0.270E-12 -.496E-12 0.833E-15 0.422E-14 -.178E-14 -.993E-12 -.789E-12 0.129E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.69493 -0.00000 13.09036 -0.000000 0.000000 0.000000 4.75198 3.61735 6.70506 0.000000 99.966036 0.000000 8.65650 0.48800 19.95529 -0.000000 -99.966036 0.000000 9.32215 3.68052 3.47784 -0.241309 -0.435995 3.941385 11.38071 3.68052 10.25202 0.241309 -0.435995 -3.941385 4.08634 0.42483 23.18251 0.241309 0.435995 -3.941385 2.02777 0.42483 16.40833 -0.241309 0.435995 3.941385 2.57611 0.80927 3.66624 -4.207272 5.248204 1.344144 6.92785 0.80927 9.74387 4.207272 5.248204 -1.344144 10.83237 3.29608 22.99411 4.207272 -5.248204 -1.344144 6.48063 3.29608 16.91648 -4.207272 -5.248204 1.344144 10.55498 3.61854 4.72389 6.025348 -1.060371 6.584748 10.14788 3.61854 9.00597 -6.025348 -1.060371 -6.584748 2.85350 0.48681 21.93646 -6.025348 1.060371 -6.584748 3.26060 0.48681 17.65438 6.025348 1.060371 6.584748 9.98440 4.01993 2.04142 3.993689 2.541382 -5.751775 10.71847 4.01993 11.68844 -3.993689 2.541382 5.751775 3.42409 0.08542 24.61893 -3.993689 -2.541382 5.751775 2.69002 0.08542 14.97192 3.993689 -2.541382 -5.751775 8.51659 2.11243 3.37383 -1.816260 -8.144350 -3.400722 12.18627 2.11243 10.35603 1.816260 -8.144350 3.400722 4.89190 1.99292 23.28652 1.816260 8.144350 3.400722 1.22221 1.99292 16.30432 -1.816260 8.144350 -3.400722 12.22729 1.01075 0.76954 11.476840 10.715325 4.053739 8.47557 1.01075 12.96032 -11.476840 10.715325 -4.053739 1.18119 3.09460 25.89081 -11.476840 -10.715325 -4.053739 4.93291 3.09460 13.70004 11.476840 -10.715325 4.053739 5.74494 3.68162 1.58580 1.161557 -6.402944 18.565212 3.75902 3.68162 11.82431 -1.161557 -6.402944 -18.565212 7.66354 0.42373 25.07455 -1.161557 6.402944 -18.565212 9.64946 0.42373 14.83604 1.161557 6.402944 18.565212 9.93449 -0.01899 0.72589 -35.279711 -1.498201 11.777598 -0.43053 -0.01899 12.68422 35.279711 -1.498201 -11.777598 -2.12546 0.01899 25.77459 35.279711 1.498201 -11.777598 8.23956 0.01899 13.81626 -35.279711 1.498201 11.777598 9.42474 0.98984 6.70216 -10.624510 7.235835 -1.350607 11.27812 0.98984 7.02770 10.624510 7.235835 1.350607 3.98374 3.11551 19.95819 10.624510 -7.235835 1.350607 2.13036 3.11551 19.63265 -10.624510 -7.235835 -1.350607 4.30881 3.05737 7.44308 -50.170886 -58.041666 81.082593 5.19516 3.05737 5.96703 50.170886 -58.041666 -81.082593 9.09968 1.04797 19.21727 50.170886 58.041666 -81.082593 8.21332 1.04797 20.69332 -50.170886 58.041666 81.082593 14.86653 3.79925 5.92120 -9.435244 3.051469 -9.496880 5.83634 3.79925 7.80866 9.435244 3.051469 9.496880 -1.45804 0.30609 20.73915 9.435244 -3.051469 9.496880 7.57215 0.30609 18.85170 -9.435244 -3.051469 -9.496880 1.80274 1.40066 2.58086 -0.324177 0.084539 0.264520 7.70123 1.40066 10.82925 0.324177 0.084539 -0.264520 0.40685 2.70469 23.75974 0.324177 -0.084539 -0.264520 5.70726 2.70469 15.83110 -0.324177 -0.084539 0.264520 10.90032 3.44063 2.03494 -0.011653 -0.067765 -0.661935 9.80255 3.44063 11.69492 0.011653 -0.067765 0.661935 2.50817 0.66472 24.62541 0.011653 0.067765 0.661935 3.60594 0.66472 14.96543 -0.011653 0.067765 -0.661935 4.84313 0.88126 1.92363 -0.211733 0.072002 -0.578381 4.66084 0.88126 11.48649 0.211733 0.072002 0.578381 8.56536 3.22409 24.73672 0.211733 -0.072002 0.578381 8.74765 3.22409 15.17387 -0.211733 -0.072002 -0.578381 7.11308 2.49605 2.84204 -0.673347 -0.001900 -0.442590 2.39089 2.49605 10.56807 0.673347 -0.001900 0.442590 6.29541 1.60930 23.81831 0.673347 0.001900 0.442590 11.01760 1.60930 16.09228 -0.673347 0.001900 -0.442590 8.62961 1.64600 2.15245 -0.641258 0.564850 3.146084 0.87436 1.64600 11.25766 0.641258 0.564850 -3.146084 4.77888 2.45934 24.50790 0.641258 -0.564850 -3.146084 12.53413 2.45934 15.40269 -0.641258 -0.564850 3.146084 7.57993 0.07813 -0.34716 0.297028 0.075975 1.902982 1.92404 0.07813 13.75727 -0.297028 0.075975 -1.902982 9.21842 4.02722 0.82678 -0.297028 -0.075975 -1.902982 11.48445 4.02722 12.90308 0.297028 -0.075975 1.902982 7.61655 0.44058 8.88691 -0.733063 0.887213 1.295885 1.88742 0.44058 4.52320 0.733063 0.887213 -1.295885 5.79194 3.66477 17.77344 0.733063 -0.887213 -1.295885 11.52107 3.66477 22.13715 -0.733063 -0.887213 1.295885 9.66277 2.59310 8.32004 0.521335 2.014891 0.761297 11.04009 2.59310 5.40982 -0.521335 2.014891 -0.761297 3.74571 1.51225 18.34031 -0.521335 -2.014891 -0.761297 2.36839 1.51225 21.25053 0.521335 -2.014891 0.761297 4.02299 0.38243 8.37241 1.042202 -1.737911 0.814332 5.48097 0.38243 5.03771 -1.042202 -1.737911 -0.814332 9.38549 3.72292 18.28795 -1.042202 1.737911 -0.814332 7.92751 3.72292 21.62264 1.042202 1.737911 0.814332 1.20016 1.57099 6.74490 -3.791068 -2.097835 -0.405830 8.30380 1.57099 6.66521 3.791068 -2.097835 0.405830 1.00942 2.53436 19.59570 3.791068 2.097835 0.405830 5.10468 2.53436 19.99514 -3.791068 2.097835 -0.405830 3.06615 2.06855 3.94849 -0.926414 -0.367609 0.171768 6.43782 2.06855 9.46162 0.926414 -0.367609 -0.171768 -0.85656 2.03680 22.39211 0.926414 0.367609 -0.171768 6.97066 2.03680 17.19873 -0.926414 0.367609 0.171768 8.76918 0.84968 4.04806 -0.419495 0.764555 -0.312237 0.73478 0.84968 9.36206 0.419495 0.764555 0.312237 4.63930 3.25567 22.61229 0.419495 -0.764555 0.312237 12.67370 3.25567 17.29830 -0.419495 -0.764555 -0.312237 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -142.5138382799 eV energy without entropy= -142.4273056185 energy(sigma->0) = -142.47057195 d Force = 0.3811027E+03[-0.667E+03, 0.143E+04] d Energy =-0.2990637E+03 0.680E+03 d Force =-0.9724506E+03[-0.109E+05, 0.899E+04] d Ewald =-0.3840539E+04 0.287E+04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 299.063656 1 .order -439.507644-1364.794061 485.778772 (g-gl).g = 0.136E+04 g.g = 0.136E+04 gl.gl = 0.000E+00 g(Force) = 0.127E+04 g(Stress)= 0.931E+02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.73750 (harmonic = 0.73750) maximal distance =0.87942410 next E = -944.844049 (d E =-503.26655) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8559422E+02 (-0.9435495E+03) number of electron 320.0000039 magnetization augmentation part 17.2736560 magnetization free energy = -0.228108134319E+03 energy without entropy= -0.228073712581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.9486091E+02 (-0.9138217E+02) number of electron 320.0000078 magnetization augmentation part 25.3358116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5903 0.5903 free energy = -0.322969048679E+03 energy without entropy= -0.322969048679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6735576E+02 (-0.8620143E+01) number of electron 320.0000062 magnetization augmentation part 19.2744972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4821 0.4821 0.4821 free energy = -0.255613288428E+03 energy without entropy= -0.255562660525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5779962E+01 (-0.2928526E+01) number of electron 320.0000048 magnetization augmentation part 21.2212376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5088 0.6026 0.6026 0.3211 free energy = -0.249833326167E+03 energy without entropy= -0.249776628985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.3655271E+01 (-0.1228232E+01) number of electron 320.0000067 magnetization augmentation part 20.4090205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5268 0.7643 0.7643 0.3820 0.1963 free energy = -0.253488597042E+03 energy without entropy= -0.253425587105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5989526E+01 (-0.7578176E+00) number of electron 320.0000056 magnetization augmentation part 20.4223436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6358 1.1196 1.1196 0.4806 0.2873 0.1718 free energy = -0.247499070837E+03 energy without entropy= -0.247458611645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.1779231E+01 (-0.7755871E+00) number of electron 320.0000045 magnetization augmentation part 18.8491260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6220 1.2143 1.2143 0.6551 0.2806 0.1839 0.1839 free energy = -0.249278302232E+03 energy without entropy= -0.249243703864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.3077961E+01 (-0.2480247E+00) number of electron 320.0000062 magnetization augmentation part 20.1359468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6316 1.5355 1.1671 0.5153 0.5153 0.3270 0.1805 0.1805 free energy = -0.246200340776E+03 energy without entropy= -0.246144995681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.7313574E+00 (-0.3869323E+00) number of electron 320.0000045 magnetization augmentation part 19.2764773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7002 2.2844 1.1740 0.5654 0.5654 0.3723 0.3111 0.1643 0.1643 free energy = -0.246931698223E+03 energy without entropy= -0.246883945562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1321183E+01 (-0.6815504E-01) number of electron 320.0000050 magnetization augmentation part 19.7029020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 2.2636 1.1316 0.6186 0.6186 0.4648 0.3447 0.3447 0.1674 0.1674 free energy = -0.245610514992E+03 energy without entropy= -0.245523391564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1316570E+00 (-0.1718894E-01) number of electron 320.0000048 magnetization augmentation part 19.6098106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6980 2.2473 1.1207 0.8116 0.8116 0.6296 0.3540 0.3540 0.3184 0.1665 0.1665 free energy = -0.245742171965E+03 energy without entropy= -0.245673628000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2665214E+00 (-0.9540212E-01) number of electron 320.0000057 magnetization augmentation part 20.0336619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6966 2.3928 1.2922 0.8144 0.8144 0.5398 0.5398 0.3485 0.2941 0.2941 0.1664 0.1664 free energy = -0.245475650561E+03 energy without entropy= -0.245396044215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.7066550E-01 (-0.3584761E-01) number of electron 320.0000053 magnetization augmentation part 20.0326658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6737 2.4160 1.2342 0.8720 0.8720 0.5088 0.5088 0.3520 0.3520 0.3177 0.3177 0.1664 0.1664 free energy = -0.245404985066E+03 energy without entropy= -0.245303012434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1566450E-02 (-0.1203310E-01) number of electron 320.0000055 magnetization augmentation part 20.1315088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7103 2.3964 1.0567 1.0567 0.9417 0.9417 0.7575 0.4468 0.1664 0.1664 0.3921 0.3461 0.2824 0.2824 free energy = -0.245403418616E+03 energy without entropy= -0.245312109836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2261374E-01 (-0.8712493E-02) number of electron 320.0000054 magnetization augmentation part 20.1179518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7127 2.3057 1.0824 1.0824 1.0774 1.0774 0.5970 0.5970 0.5978 0.1664 0.1664 0.3374 0.3374 0.2764 0.2764 free energy = -0.245380804874E+03 energy without entropy= -0.245272970540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1365628E-02 (-0.3488295E-03) number of electron 320.0000054 magnetization augmentation part 20.1451952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8336 2.1431 2.0172 2.0172 0.8399 0.8399 0.9332 0.9332 0.6783 0.5235 0.1664 0.1664 0.3443 0.3443 0.2783 0.2783 free energy = -0.245382170502E+03 energy without entropy= -0.245274288809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1416468E-03 (-0.4920104E-03) number of electron 320.0000055 magnetization augmentation part 20.1436446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8343 2.3748 1.4499 1.4499 1.4069 1.4069 0.8537 0.8537 0.7332 0.7332 0.5073 0.1664 0.1664 0.3450 0.3450 0.2781 0.2781 free energy = -0.245382028855E+03 energy without entropy= -0.245271846121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1631986E-03 (-0.3834832E-03) number of electron 320.0000055 magnetization augmentation part 20.1426177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8551 2.4533 1.7626 1.6292 1.6292 0.9395 0.9395 0.8331 0.8331 0.7335 0.6812 0.5251 0.1664 0.1664 0.3446 0.3446 0.2782 0.2782 free energy = -0.245382192054E+03 energy without entropy= -0.245273848553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1303747E-02 (-0.2639737E-03) number of electron 320.0000055 magnetization augmentation part 20.1244922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 2.5178 1.7393 1.7393 1.8460 1.0170 1.0170 0.8367 0.8367 0.7374 0.7374 0.6248 0.5232 0.1664 0.1664 0.3446 0.3446 0.2781 0.2781 free energy = -0.245380888307E+03 energy without entropy= -0.245271392801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3635295E-04 (-0.2026700E-04) number of electron 320.0000055 magnetization augmentation part 20.1244922 magnetization free energy = -0.245380924660E+03 energy without entropy= -0.245271444633E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -36.6780 2 -36.6781 3 -37.7081 4 -37.7081 5 -97.8565 6 -97.8565 7 -97.8565 8 -97.8565 9 -79.8508 10 -79.8508 11 -79.8508 12 -79.8508 13 -78.6909 14 -78.6909 15 -78.6909 16 -78.6909 17 -81.2188 18 -81.2188 19 -81.2188 20 -81.2188 21 -78.9889 22 -78.9889 23 -78.9889 24 -78.9889 25 -76.0019 26 -76.0018 27 -76.0019 28 -76.0018 29 -74.9945 30 -74.9945 31 -74.9945 32 -74.9945 33 -76.1099 34 -76.1098 35 -76.1099 36 -76.1098 37 -76.3474 38 -76.3474 39 -76.3474 40 -76.3474 41 -75.2750 42 -75.2750 43 -75.2750 44 -75.2750 45 -75.9608 46 -75.9608 47 -75.9608 48 -75.9608 49 -38.3223 50 -38.3223 51 -38.3223 52 -38.3223 53 -40.1279 54 -40.1279 55 -40.1279 56 -40.1279 57 -40.3783 58 -40.3783 59 -40.3783 60 -40.3783 61 -38.0032 62 -38.0032 63 -38.0032 64 -38.0032 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0.133E+00 0.896E-03 0.351E-02 0.201E-01 ----------------------------------------------------------------------------------------------- 0.314E-10 -.926E-11 0.969E-10 0.906E-13 -.213E-12 -.142E-12 -.139E-16 -.827E-14 0.411E-14 -.118E-11 0.213E-12 0.155E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.73618 -0.00000 12.80186 0.000000 -0.000000 0.000000 4.57072 3.49592 6.51884 0.000000 53.140085 -0.000000 8.27335 0.47494 19.43861 -0.000000 -53.140085 0.000000 9.03098 3.55659 3.33964 -0.865520 -1.431580 4.245825 10.98809 3.55659 9.93385 0.865520 -1.431580 -4.245825 3.81310 0.41427 22.61781 0.865520 1.431580 -4.245825 1.85599 0.41427 16.02359 -0.865520 1.431580 4.245825 2.48786 0.77323 3.56013 -3.439079 3.244896 1.646090 6.65359 0.77323 9.47755 3.439079 3.244896 -1.646090 10.35622 3.19763 22.39732 3.439079 -3.244896 -1.646090 6.19049 3.19763 16.47990 -3.439079 -3.244896 1.646090 10.21095 3.50100 4.53190 3.370540 0.300165 3.249428 9.80811 3.50100 8.74159 -3.370540 0.300165 -3.249428 2.63313 0.46986 21.42554 -3.370540 -0.300165 -3.249428 3.03596 0.46986 17.21586 3.370540 -0.300165 3.249428 9.68088 3.88653 1.93554 2.887609 1.459857 -3.906276 10.33818 3.88653 11.33795 -2.887609 1.459857 3.906276 3.16319 0.08433 24.02191 -2.887609 -1.459857 3.906276 2.50589 0.08433 14.61949 2.887609 -1.459857 -3.906276 8.25867 2.05701 3.23831 -0.429519 -2.711114 -2.443242 11.76039 2.05701 10.03518 0.429519 -2.711114 2.443242 4.58540 1.91385 22.71914 0.429519 2.711114 2.443242 1.08368 1.91385 15.92226 -0.429519 2.711114 -2.443242 11.81952 1.14695 0.85828 6.851130 7.543504 4.673608 8.19954 1.14695 12.41521 -6.851130 7.543504 -4.673608 1.02455 2.82391 25.09917 -6.851130 -7.543504 -4.673608 4.64453 2.82391 13.54223 6.851130 -7.543504 4.673608 5.57312 3.33533 1.59079 2.138389 -7.022733 11.265779 3.56832 3.33533 11.44689 -2.138389 -7.022733 -11.265779 7.27095 0.63553 24.36665 -2.138389 7.022733 -11.265779 9.27576 0.63553 14.51056 2.138389 7.022733 11.265779 9.43670 0.08091 0.67113 -17.266000 0.400914 3.984340 -0.29526 0.08091 12.36655 17.266000 0.400914 -3.984340 -2.03144 -0.08091 25.16841 17.266000 -0.400914 -3.984340 7.70052 -0.08091 13.47299 -17.266000 -0.400914 3.984340 8.99920 1.00056 6.71307 -8.693868 8.033002 1.865433 11.01987 1.00056 6.56042 8.693868 8.033002 -1.865433 3.84488 2.97030 19.24438 8.693868 -8.033002 -1.865433 1.82421 2.97030 19.39702 -8.693868 -8.033002 1.865433 3.91680 2.71845 7.25689 -26.392307 -32.439674 29.597322 5.22465 2.71845 5.78078 26.392307 -32.439674 -29.597322 8.92728 1.25241 18.70055 26.392307 32.439674 -29.597322 7.61943 1.25241 20.17666 -26.392307 32.439674 29.597322 14.34968 3.63425 5.50023 -5.627193 0.044131 -9.669033 5.66938 3.63425 7.77326 5.627193 0.044131 9.669033 -1.50561 0.33661 20.45722 5.627193 -0.044131 9.669033 7.17469 0.33661 18.18418 -5.627193 -0.044131 -9.669033 1.63507 1.39748 2.37808 -0.713142 -0.310165 -1.322284 7.50637 1.39748 10.65960 0.713142 -0.310165 1.322284 0.33138 2.57337 23.34355 0.713142 0.310165 1.322284 5.33770 2.57337 15.29785 -0.713142 0.310165 -1.322284 10.72745 3.11436 1.85240 0.138753 -0.152994 -0.715978 9.29161 3.11436 11.42109 -0.138753 -0.152994 0.715978 2.11662 0.85649 24.10504 -0.138753 0.152994 0.715978 3.55247 0.85649 14.53636 0.138753 0.152994 -0.715978 4.81385 1.07073 1.84651 -0.119819 0.169326 -0.500125 4.32760 1.07073 11.19116 0.119819 0.169326 0.500125 8.03023 2.90012 24.11093 0.119819 -0.169326 0.500125 8.51648 2.90012 14.76628 -0.119819 -0.169326 -0.500125 6.76564 2.42340 2.64530 -1.547190 0.992797 -1.454813 2.37580 2.42340 10.39238 1.547190 0.992797 1.454813 6.07843 1.54746 23.31215 1.547190 -0.992797 1.454813 10.46827 1.54746 15.56507 -1.547190 -0.992797 -1.454813 8.41969 1.45073 1.87804 -0.054392 -0.444612 0.943822 0.72175 1.45073 11.15963 0.054392 -0.444612 -0.943822 4.42439 2.52012 24.07940 0.054392 0.444612 -0.943822 12.12232 2.52012 14.79781 -0.054392 0.444612 0.943822 7.52916 0.11659 -0.25536 1.007161 0.092528 0.928770 1.61229 0.11659 13.29303 -1.007161 0.092528 -0.928770 8.78728 3.85426 0.60908 -1.007161 -0.092528 -0.928770 11.23179 3.85426 12.66441 1.007161 -0.092528 0.928770 7.52085 0.52165 8.46238 -0.704523 0.661038 1.181419 1.62059 0.52165 4.57530 0.704523 0.661038 -1.181419 5.32322 3.44921 17.49507 0.704523 -0.661038 -1.181419 11.22348 3.44921 21.38215 -0.704523 -0.661038 1.181419 9.26072 2.36799 7.99959 0.339999 -0.021876 -0.506499 10.75835 2.36799 5.27390 -0.339999 -0.021876 0.506499 3.58336 1.60287 17.95785 -0.339999 0.021876 0.506499 2.08573 1.60287 20.68355 0.339999 0.021876 -0.506499 3.76667 0.55860 8.04010 1.105890 -0.659189 0.745206 5.37478 0.55860 4.99758 -1.105890 -0.659189 -0.745206 9.07741 3.41225 17.91734 -1.105890 0.659189 -0.745206 7.46930 3.41225 20.95987 1.105890 0.659189 0.745206 1.42324 1.57183 6.67911 -3.863258 -1.949021 -1.159999 7.71821 1.57183 6.35857 3.863258 -1.949021 1.159999 0.54322 2.39903 19.04252 3.863258 1.949021 1.159999 5.12587 2.39903 19.59888 -3.863258 1.949021 -1.159999 2.98640 2.17058 3.93376 -0.094872 0.542640 1.032201 6.15504 2.17058 9.10392 0.094872 0.542640 -1.032201 -1.01995 1.80027 21.78787 0.094872 -0.542640 -1.032201 6.68903 1.80027 16.85353 -0.094872 -0.542640 1.032201 8.51075 0.69324 3.98542 0.448925 -0.748375 1.774528 0.63069 0.69324 9.05226 -0.448925 -0.748375 -1.774528 4.33332 3.27761 21.97203 -0.448925 0.748375 -1.774528 12.21338 3.27761 16.90519 0.448925 0.748375 1.774528 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -245.3809246601 eV energy without entropy= -245.2714446332 energy(sigma->0) = -245.32618465 d Force = 0.1265329E+03[ 0.996E+02, 0.153E+03] d Energy = 0.1028671E+03 0.237E+02 d Force = 0.2101241E+04[ 0.171E+04, 0.249E+04] d Ewald = 0.2319905E+04-0.219E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5246155E+02 (-0.3148015E+03) number of electron 319.9999984 magnetization augmentation part 18.4923948 magnetization free energy = -0.297842440801E+03 energy without entropy= -0.297807567593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2716145E+02 (-0.2198294E+02) number of electron 319.9999974 magnetization augmentation part 23.3849472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4636 0.4636 free energy = -0.325003889052E+03 energy without entropy= -0.324979508318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2433274E+02 (-0.2074512E+01) number of electron 319.9999976 magnetization augmentation part 20.6522557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6349 0.6349 0.6349 free energy = -0.300671152586E+03 energy without entropy= -0.300649534642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1142195E+02 (-0.4007367E+01) number of electron 319.9999987 magnetization augmentation part 20.6634832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5102 0.7699 0.4067 0.3539 free energy = -0.312093099355E+03 energy without entropy= -0.312088362962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1312567E+02 (-0.5778962E+00) number of electron 319.9999975 magnetization augmentation part 21.0032612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5564 1.0828 0.6054 0.2686 0.2686 free energy = -0.298967427220E+03 energy without entropy= -0.298940941807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.2097876E+00 (-0.3966748E+00) number of electron 319.9999984 magnetization augmentation part 20.3233995 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5551 1.1351 0.5574 0.4506 0.4506 0.1817 free energy = -0.299177214813E+03 energy without entropy= -0.299127856756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1153856E+01 (-0.1109065E+00) number of electron 319.9999978 magnetization augmentation part 20.5337974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5493 1.3285 0.5005 0.5005 0.5073 0.2760 0.1830 free energy = -0.298023358876E+03 energy without entropy= -0.297949315342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2711661E-01 (-0.5451467E-01) number of electron 319.9999979 magnetization augmentation part 20.5014966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5920 1.7010 0.5901 0.5901 0.4340 0.4340 0.1914 0.2034 free energy = -0.297996242268E+03 energy without entropy= -0.297912777425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1063500E+00 (-0.1108725E+00) number of electron 319.9999980 magnetization augmentation part 20.3450990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6706 1.8792 1.1042 0.7822 0.4111 0.4111 0.4192 0.1788 0.1788 free energy = -0.298102592243E+03 energy without entropy= -0.298024555966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1926962E-01 (-0.1476243E+00) number of electron 319.9999977 magnetization augmentation part 20.5900862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6594 1.9588 1.2461 0.6034 0.6034 0.5111 0.3326 0.3326 0.1732 0.1732 free energy = -0.298121861860E+03 energy without entropy= -0.298069788569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1881282E+00 (-0.2309011E-01) number of electron 319.9999978 magnetization augmentation part 20.5479271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6782 2.0388 1.4231 0.6691 0.6691 0.5687 0.3860 0.3400 0.3400 0.1739 0.1739 free energy = -0.297933733698E+03 energy without entropy= -0.297851774802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.2335069E-01 (-0.5646302E-02) number of electron 319.9999979 magnetization augmentation part 20.5068132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 2.2612 1.2926 0.5920 0.5920 0.6151 0.6151 0.4014 0.3382 0.3382 0.1739 0.1739 free energy = -0.297910383005E+03 energy without entropy= -0.297818687435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1014272E-01 (-0.2173699E-02) number of electron 319.9999980 magnetization augmentation part 20.4570723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6994 2.2593 1.4127 0.8045 0.8045 0.6108 0.6108 0.4809 0.3607 0.3607 0.3409 0.1738 0.1738 free energy = -0.297920525725E+03 energy without entropy= -0.297829301010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.9384579E-02 (-0.2149281E-02) number of electron 319.9999979 magnetization augmentation part 20.4856008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7516 2.2777 2.1008 0.8584 0.8584 0.6264 0.6264 0.5660 0.3648 0.3648 0.4220 0.3578 0.1738 0.1738 free energy = -0.297911141146E+03 energy without entropy= -0.297818494987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.1022631E-02 (-0.1047905E-02) number of electron 319.9999979 magnetization augmentation part 20.4884123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7538 2.4418 2.0384 0.8226 0.8226 0.5939 0.5939 0.6761 0.6761 0.4723 0.3580 0.3580 0.3514 0.1738 0.1738 free energy = -0.297912163778E+03 energy without entropy= -0.297818552286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2350813E-02 (-0.3409707E-03) number of electron 319.9999979 magnetization augmentation part 20.4814056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7815 2.4926 2.0746 1.0693 1.0693 0.7339 0.7339 0.6100 0.6100 0.4580 0.4580 0.3579 0.3579 0.3496 0.1738 0.1738 free energy = -0.297909812964E+03 energy without entropy= -0.297814924075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.3090313E-04 (-0.5438820E-04) number of electron 319.9999979 magnetization augmentation part 20.4814056 magnetization free energy = -0.297909843867E+03 energy without entropy= -0.297814426049E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -36.6316 2 -36.6316 3 -36.9669 4 -36.9669 5 -98.5814 6 -98.5814 7 -98.5814 8 -98.5814 9 -79.3112 10 -79.3112 11 -79.3112 12 -79.3112 13 -78.6405 14 -78.6405 15 -78.6405 16 -78.6405 17 -80.2835 18 -80.2835 19 -80.2835 20 -80.2835 21 -78.6250 22 -78.6250 23 -78.6250 24 -78.6250 25 -75.3448 26 -75.3448 27 -75.3448 28 -75.3448 29 -74.8389 30 -74.8389 31 -74.8389 32 -74.8389 33 -75.4937 34 -75.4937 35 -75.4937 36 -75.4937 37 -76.3187 38 -76.3187 39 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----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -297.9098438675 eV energy without entropy= -297.8144260488 energy(sigma->0) = -297.86213496 d Force = 0.5631722E+02[ 0.553E+02, 0.574E+02] d Energy = 0.5252892E+02 0.379E+01 d Force = 0.8539688E+03[ 0.722E+03, 0.986E+03] d Ewald = 0.9988193E+03-0.145E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7347979E+02 (-0.1154571E+04) number of electron 319.9999934 magnetization augmentation part 19.0544134 magnetization free energy = -0.371389600888E+03 energy without entropy= -0.371389600888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6622741E+02 (-0.9487035E+02) number of electron 319.9999937 magnetization augmentation part 24.4317744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6142 0.6142 free energy = -0.437617013799E+03 energy without entropy= -0.437617013799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1489470E+02 (-0.3615841E+01) number of electron 319.9999936 magnetization augmentation part 22.5104579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 0.8003 1.4587 free energy = -0.422722310942E+03 energy without entropy= -0.422722310942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1704322E+01 (-0.1920296E+01) number of electron 319.9999936 magnetization augmentation part 21.7603422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 2.2486 0.8850 0.8850 free energy = -0.421017988840E+03 energy without entropy= -0.421017988840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1534803E+00 (-0.1003262E+00) number of electron 319.9999937 magnetization augmentation part 21.9673571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 2.5049 0.8908 0.8908 0.9679 free energy = -0.420864508577E+03 energy without entropy= -0.420864508577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2383236E-01 (-0.2955293E-01) number of electron 319.9999936 magnetization augmentation part 21.8603808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 2.6548 1.2350 0.8170 0.8170 0.8759 free energy = -0.420840676215E+03 energy without entropy= -0.420840676215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1326347E-01 (-0.3693769E-02) number of electron 319.9999936 magnetization augmentation part 21.8831614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 3.1869 1.8281 0.9667 0.8582 0.8582 0.6577 free energy = -0.420827412747E+03 energy without entropy= -0.420827412747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1183357E-02 (-0.1823678E-02) number of electron 319.9999936 magnetization augmentation part 21.8997276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 2.5538 1.9602 1.1261 1.1261 0.8320 0.8320 0.7037 free energy = -0.420826229390E+03 energy without entropy= -0.420826229390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5819953E-03 (-0.3388721E-03) number of electron 319.9999936 magnetization augmentation part 21.8902561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2936 2.7130 1.9133 1.5878 0.9858 0.8531 0.8531 0.7214 0.7214 free energy = -0.420825647394E+03 energy without entropy= -0.420825647394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.3166406E-04 (-0.2594718E-04) number of electron 319.9999936 magnetization augmentation part 21.8902561 magnetization free energy = -0.420825679058E+03 energy without entropy= -0.420825679058E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -37.3778 2 -37.3778 3 -37.4299 4 -37.4299 5 -97.6429 6 -97.6430 7 -97.6429 8 -97.6430 9 -77.3523 10 -77.3523 11 -77.3523 12 -77.3523 13 -77.0385 14 -77.0385 15 -77.0385 16 -77.0385 17 -77.8744 18 -77.8745 19 -77.8744 20 -77.8745 21 -77.0106 22 -77.0107 23 -77.0106 24 -77.0107 25 -75.1172 26 -75.1172 27 -75.1172 28 -75.1172 29 -74.8304 30 -74.8304 31 -74.8304 32 -74.8304 33 -75.2373 34 -75.2373 35 -75.2373 36 -75.2373 37 -76.0488 38 -76.0488 39 -76.0488 40 -76.0488 41 -74.4657 42 -74.4657 43 -74.4657 44 -74.4657 45 -75.2471 46 -75.2471 47 -75.2471 48 -75.2471 49 -37.6339 50 -37.6340 51 -37.6339 52 -37.6340 53 -37.8418 54 -37.8417 55 -37.8418 56 -37.8417 57 -37.5461 58 -37.5461 59 -37.5461 60 -37.5461 61 -37.4090 62 -37.4089 63 -37.4090 64 -37.4089 65 -37.5551 66 -37.5550 67 -37.5551 68 -37.5550 69 -37.6963 70 -37.6962 71 -37.6963 72 -37.6962 73 -38.0926 74 -38.0925 75 -38.0926 76 -38.0925 77 -38.0281 78 -38.0281 79 -38.0281 80 -38.0281 81 -37.2519 82 -37.2519 83 -37.2519 84 -37.2519 85 -37.1692 86 -37.1692 87 -37.1692 88 -37.1692 89 -37.6626 90 -37.6626 91 -37.6626 92 -37.6626 93 -37.6751 94 -37.6752 95 -37.6751 96 -37.6752 E-fermi : -0.1844 XC(G=0): -8.1340 alpha+bet : -6.1031 Fermi energy: -0.1843600915 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1695 2.00000 2 -25.1691 2.00000 3 -25.1687 2.00000 4 -25.1684 2.00000 5 -21.7043 2.00000 6 -21.7031 2.00000 7 -21.7018 2.00000 8 -21.7006 2.00000 9 -21.1838 2.00000 10 -21.1836 2.00000 11 -21.1827 2.00000 12 -21.1825 2.00000 13 -20.9750 2.00000 14 -20.9743 2.00000 15 -20.9732 2.00000 16 -20.9725 2.00000 17 -18.9722 2.00000 18 -18.9720 2.00000 19 -18.4204 2.00000 20 -18.4165 2.00000 21 -18.4116 2.00000 22 -18.4082 2.00000 23 -18.0268 2.00000 24 -18.0266 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----------------------------------------------------------------------------------------------- 0.147E-10 0.254E-10 0.182E-10 0.782E-13 0.533E-13 0.497E-13 0.955E-14 0.000E+00 0.799E-14 0.331E-12 -.683E-12 0.111E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.80587 -0.00000 12.31447 0.000000 -0.000000 -0.000000 4.26450 3.29099 6.20424 -0.000000 4.833729 -0.000000 7.62606 0.45265 18.56571 0.000000 -4.833729 -0.000000 8.53909 3.34748 3.10590 -0.653605 -1.298928 2.316109 10.32476 3.34748 9.39659 0.653605 -1.298928 -2.316109 3.35146 0.39616 21.66405 0.653605 1.298928 -2.316109 1.56580 0.39616 15.37336 -0.653605 1.298928 2.316109 2.33814 0.71309 3.38092 0.778284 -0.746878 0.027534 6.19086 0.71309 9.02756 -0.778284 -0.746878 -0.027534 9.55242 3.03056 21.38903 -0.778284 0.746878 -0.027534 5.69970 3.03056 15.74239 0.778284 0.746878 0.027534 9.63068 3.30234 4.20837 -1.231252 0.012107 -1.484677 9.23317 3.30234 8.29413 1.231252 0.012107 1.484677 2.25988 0.44130 20.56158 1.231252 -0.012107 1.484677 2.65739 0.44130 16.47583 -1.231252 -0.012107 -1.484677 9.16831 3.66129 1.75624 0.751074 0.242322 0.079584 9.69555 3.66129 10.74625 -0.751074 0.242322 -0.079584 2.72225 0.08236 23.01371 -0.751074 -0.242322 -0.079584 2.19501 0.08236 14.02370 0.751074 -0.242322 0.079584 7.82241 1.96229 3.00921 1.017705 2.213077 -0.264676 11.04144 1.96229 9.49328 -1.017705 2.213077 0.264676 4.06815 1.78135 21.76074 -1.017705 -2.213077 0.264676 0.84912 1.78135 15.27667 1.017705 -2.213077 -0.264676 11.13105 1.36376 0.99887 1.399205 7.347997 8.378997 7.73280 1.36376 11.50363 -1.399205 7.347997 -8.378997 0.75950 2.37988 23.77109 -1.399205 -7.347997 -8.378997 4.15776 2.37988 13.26632 1.399205 -7.347997 8.378997 5.28129 2.76801 1.59483 2.306922 -8.557817 6.414521 3.24770 2.76801 10.81365 -2.306922 -8.557817 -6.414521 6.60927 0.97564 23.17512 -2.306922 8.557817 -6.414521 8.64285 0.97564 13.95630 2.306922 8.557817 6.414521 8.60945 0.24189 0.58059 -10.884261 4.299796 1.894661 -0.08045 0.24189 11.82789 10.884261 4.299796 -1.894661 -1.88632 -0.24189 24.14235 10.884261 -4.299796 -1.894661 6.80358 -0.24189 12.89506 -10.884261 -4.299796 1.894661 8.28390 1.01527 6.72106 -4.624995 4.825090 6.563514 10.57995 1.01527 5.78144 4.624995 4.825090 -6.563514 3.60666 2.72837 18.04890 4.624995 -4.825090 -6.563514 1.31060 2.72837 18.98851 -4.624995 -4.825090 6.563514 3.26911 2.16460 6.94533 -8.089802 -10.719344 4.358952 5.25989 2.16460 5.46315 8.089802 -10.719344 -4.358952 8.62145 1.57905 17.82463 8.089802 10.719344 -4.358952 6.63067 1.57905 19.30680 -8.089802 10.719344 4.358952 13.48324 3.35867 4.79983 -4.178336 -0.537899 -9.404251 5.38061 3.35867 7.70267 4.178336 -0.537899 9.404251 -1.59268 0.38498 19.97013 4.178336 0.537899 9.404251 6.50994 0.38498 17.06728 -4.178336 0.537899 -9.404251 1.36074 1.38877 2.04427 -1.900137 -0.852129 -4.608453 7.16825 1.38877 10.36421 1.900137 -0.852129 4.608453 0.19495 2.35487 22.63167 1.900137 0.852129 4.608453 4.72231 2.35487 14.40574 -1.900137 0.852129 -4.608453 10.42618 2.57993 1.54473 1.220458 -3.264337 -2.023751 8.43767 2.57993 10.95776 -1.220458 -3.264337 2.023751 1.46438 1.16371 23.22522 -1.220458 3.264337 2.023751 3.45289 1.16371 13.81219 1.220458 3.264337 -2.023751 4.75611 1.37369 1.71415 0.834924 3.806763 -0.760841 3.77288 1.37369 10.69434 -0.834924 3.806763 0.760841 7.13445 2.36995 23.05581 -0.834924 -3.806763 0.760841 8.11767 2.36995 14.07562 0.834924 -3.806763 -0.760841 6.18859 2.29995 2.31954 -3.160885 2.370131 -2.865569 2.34040 2.29995 10.08894 3.160885 2.370131 2.865569 5.70196 1.44369 22.45041 3.160885 -2.370131 2.865569 9.55016 1.44369 14.68102 -3.160885 -2.370131 -2.865569 8.06446 1.13193 1.42254 2.434721 -3.187060 -2.688190 0.46454 1.13193 10.98594 -2.434721 -3.187060 2.688190 3.82610 2.61171 23.34742 -2.434721 3.187060 2.688190 11.42602 2.61171 13.78401 2.434721 3.187060 -2.688190 7.43002 0.17836 -0.11037 4.670658 -0.029777 2.204340 1.09898 0.17836 12.51885 -4.670658 -0.029777 -2.204340 8.07227 3.56529 0.25139 -4.670658 0.029777 -2.204340 10.79158 3.56529 12.25111 4.670658 0.029777 2.204340 7.34971 0.65110 7.75115 2.379563 0.633522 -2.790690 1.17928 0.65110 4.65733 -2.379563 0.633522 2.790690 4.54085 3.09254 17.01880 -2.379563 -0.633522 2.790690 10.71127 3.09254 20.11262 2.379563 -0.633522 -2.790690 8.58731 1.99869 7.46284 -0.478215 -3.091804 -2.657817 10.27654 1.99869 5.03965 0.478215 -3.091804 2.657817 3.30325 1.74496 17.30711 0.478215 3.091804 2.657817 1.61402 1.74496 19.73030 -0.478215 3.091804 -2.657817 3.34128 0.84142 7.48623 0.638426 4.376780 -1.428686 5.18771 0.84142 4.92225 -0.638426 4.376780 1.428686 8.54927 2.90223 17.28372 -0.638426 -4.376780 1.428686 6.70285 2.90223 19.84770 0.638426 -4.376780 -1.428686 1.77785 1.56913 6.55753 2.159590 1.305561 0.098080 6.75114 1.56913 5.85095 -2.159590 1.305561 -0.098080 -0.22215 2.17451 18.11840 -2.159590 -1.305561 -0.098080 5.13942 2.17451 18.91901 2.159590 -1.305561 0.098080 2.84767 2.32964 3.90305 1.403680 3.351017 3.235234 5.68132 2.32964 8.50543 -1.403680 3.351017 -3.235234 -1.29197 1.41400 20.77289 -1.403680 -3.351017 -3.235234 6.20924 1.41400 16.26453 1.403680 -3.351017 3.235234 8.07132 0.43905 3.87441 1.265439 -2.766766 3.694900 0.45768 0.43905 8.53407 -1.265439 -2.766766 -3.694900 3.81924 3.30460 20.89554 -1.265439 2.766766 -3.694900 11.43288 3.30460 16.23588 1.265439 2.766766 3.694900 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -420.8256790585 eV energy without entropy= -420.8256790585 energy(sigma->0) = -420.82567906 d Force = 0.1136383E+03[ 0.120E+03, 0.107E+03] d Energy = 0.1229158E+03-0.928E+01 d Force = 0.8360761E+03[ 0.275E+03, 0.140E+04] d Ewald = 0.1189051E+04-0.353E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5382868E+02 (-0.3308738E+03) number of electron 320.0000026 magnetization augmentation part 22.1569872 magnetization free energy = -0.474654330157E+03 energy without entropy= -0.474654330157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.8312965E+01 (-0.1247999E+02) number of electron 320.0000026 magnetization augmentation part 23.4076268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8731 0.8731 free energy = -0.482967295494E+03 energy without entropy= -0.482967295494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.9013007E+00 (-0.2687430E+00) number of electron 320.0000026 magnetization augmentation part 23.2778936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 1.0053 1.7595 free energy = -0.482065994834E+03 energy without entropy= -0.482065994834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4141689E+00 (-0.1639488E+00) number of electron 320.0000026 magnetization augmentation part 23.1684594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2913 1.9421 0.9660 0.9660 free energy = -0.481651825890E+03 energy without entropy= -0.481651825890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1756560E-01 (-0.2392908E-01) number of electron 320.0000026 magnetization augmentation part 23.2057744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 2.0056 1.0999 0.9302 0.9302 free energy = -0.481634260290E+03 energy without entropy= -0.481634260290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1805426E-02 (-0.3150355E-02) number of electron 320.0000026 magnetization augmentation part 23.2010880 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 1.8314 1.8314 0.9202 0.8740 0.8740 free energy = -0.481636065717E+03 energy without entropy= -0.481636065717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.5151466E-03 (-0.2536641E-03) number of electron 320.0000026 magnetization augmentation part 23.2023299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 2.4623 2.4623 0.9214 0.9214 0.9856 0.9856 free energy = -0.481635550570E+03 energy without entropy= -0.481635550570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.9655942E-04 (-0.2104710E-03) number of electron 320.0000026 magnetization augmentation part 23.1975925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 2.7290 2.0456 1.2960 1.0128 0.8452 0.9614 0.9614 free energy = -0.481635647130E+03 energy without entropy= -0.481635647130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.7227786E-04 (-0.5391774E-04) number of electron 320.0000026 magnetization augmentation part 23.1975925 magnetization free energy = -0.481635574852E+03 energy without entropy= -0.481635574852E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.0404 2 -38.0404 3 -38.2971 4 -38.2971 5 -96.2756 6 -96.2756 7 -96.2756 8 -96.2756 9 -75.9088 10 -75.9088 11 -75.9088 12 -75.9088 13 -75.7709 14 -75.7709 15 -75.7709 16 -75.7709 17 -76.1684 18 -76.1684 19 -76.1684 20 -76.1684 21 -75.7719 22 -75.7719 23 -75.7719 24 -75.7719 25 -75.3491 26 -75.3491 27 -75.3491 28 -75.3491 29 -75.1147 30 -75.1147 31 -75.1147 32 -75.1147 33 -75.4545 34 -75.4545 35 -75.4545 36 -75.4545 37 -75.9760 38 -75.9760 39 -75.9760 40 -75.9760 41 -75.3347 42 -75.3347 43 -75.3347 44 -75.3347 45 -75.5141 46 -75.5141 47 -75.5141 48 -75.5141 49 -38.3224 50 -38.3224 51 -38.3224 52 -38.3224 53 -37.8528 54 -37.8528 55 -37.8528 56 -37.8528 57 -37.5707 58 -37.5708 59 -37.5707 60 -37.5708 61 -38.1442 62 -38.1442 63 -38.1442 64 -38.1442 65 -38.2110 66 -38.2110 67 -38.2110 68 -38.2110 69 -38.1097 70 -38.1097 71 -38.1097 72 -38.1097 73 -38.3478 74 -38.3477 75 -38.3478 76 -38.3477 77 -38.5866 78 -38.5866 79 -38.5866 80 -38.5866 81 -37.8350 82 -37.8350 83 -37.8350 84 -37.8350 85 -37.6953 86 -37.6953 87 -37.6953 88 -37.6953 89 -38.1819 90 -38.1819 91 -38.1819 92 -38.1819 93 -38.4914 94 -38.4915 95 -38.4914 96 -38.4915 E-fermi : -1.0882 XC(G=0): -8.1914 alpha+bet : -6.4271 Fermi energy: -1.0881700805 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3165 2.00000 2 -24.3159 2.00000 3 -24.3152 2.00000 4 -24.3146 2.00000 5 -20.4743 2.00000 6 -20.4663 2.00000 7 -20.4564 2.00000 8 -20.4482 2.00000 9 -20.1959 2.00000 10 -20.1956 2.00000 11 -20.1947 2.00000 12 -20.1939 2.00000 13 -20.1478 2.00000 14 -20.1478 2.00000 15 -20.1404 2.00000 16 -20.1371 2.00000 17 -19.9488 2.00000 18 -19.9426 2.00000 19 -19.6364 2.00000 20 -19.6303 2.00000 21 -19.4838 2.00000 22 -19.4829 2.00000 23 -19.4277 2.00000 24 -19.4255 2.00000 25 -19.3991 2.00000 26 -19.3990 2.00000 27 -19.1374 2.00000 28 -19.1374 2.00000 29 -19.0263 2.00000 30 -19.0263 2.00000 31 -18.9131 2.00000 32 -18.9130 2.00000 33 -18.8155 2.00000 34 -18.8152 2.00000 35 -18.7271 2.00000 36 -18.7266 2.00000 37 -18.6105 2.00000 38 -18.6103 2.00000 39 -18.4373 2.00000 40 -18.4373 2.00000 41 -10.5022 2.00000 42 -10.4939 2.00000 43 -10.4742 2.00000 44 -10.4654 2.00000 45 -8.2704 2.00000 46 -8.2652 2.00000 47 -8.2077 2.00000 48 -8.2009 2.00000 49 -8.1129 2.00000 50 -8.0622 2.00000 51 -8.0609 2.00000 52 -8.0255 2.00000 53 -7.9407 2.00000 54 -7.9371 2.00000 55 -7.8228 2.00000 56 -7.8213 2.00000 57 -7.2464 2.00000 58 -7.2373 2.00000 59 -7.1548 2.00000 60 -7.1241 2.00000 61 -7.0416 2.00000 62 -7.0258 2.00000 63 -7.0064 2.00000 64 -6.9824 2.00000 65 -6.9698 2.00000 66 -6.9613 2.00000 67 -6.8593 2.00000 68 -6.7887 2.00000 69 -6.7698 2.00000 70 -6.7109 2.00000 71 -6.6033 2.00000 72 -6.5730 2.00000 73 -6.5437 2.00000 74 -6.5068 2.00000 75 -6.0979 2.00000 76 -6.0682 2.00000 77 -5.9848 2.00000 78 -5.9713 2.00000 79 -5.9073 2.00000 80 -5.8913 2.00000 81 -5.8709 2.00000 82 -5.8286 2.00000 83 -5.7996 2.00000 84 -5.7623 2.00000 85 -5.5826 2.00000 86 -5.5696 2.00000 87 -5.5569 2.00000 88 -5.5457 2.00000 89 -5.5006 2.00000 90 -5.4818 2.00000 91 -5.4390 2.00000 92 -5.4160 2.00000 93 -5.3071 2.00000 94 -5.3041 2.00000 95 -5.2308 2.00000 96 -5.1905 2.00000 97 -5.0702 2.00000 98 -4.9976 2.00000 99 -4.9714 2.00000 100 -4.8933 2.00000 101 -4.8590 2.00000 102 -4.8331 2.00000 103 -4.8088 2.00000 104 -4.7707 2.00000 105 -4.2229 2.00000 106 -4.1961 2.00000 107 -4.1381 2.00000 108 -4.0265 2.00000 109 -3.9529 2.00000 110 -3.9369 2.00000 111 -3.9030 2.00000 112 -3.8962 2.00000 113 -3.8958 2.00000 114 -3.8609 2.00000 115 -3.7967 2.00000 116 -3.7555 2.00000 117 -3.7414 2.00000 118 -3.7068 2.00000 119 -3.6695 2.00000 120 -3.6599 2.00000 121 -3.6413 2.00000 122 -3.5861 2.00000 123 -3.5763 2.00000 124 -3.5478 2.00000 125 -3.2452 2.00000 126 -3.2397 2.00000 127 -3.0566 2.00000 128 -3.0435 2.00000 129 -2.8259 2.00000 130 -2.8222 2.00000 131 -2.4419 2.00000 132 -2.4083 2.00000 133 -2.3965 2.00000 134 -2.3790 2.00000 135 -2.3647 2.00000 136 -2.3188 2.00000 137 -2.2897 2.00000 138 -2.2835 2.00000 139 -2.2695 2.00000 140 -2.2572 2.00000 141 -2.2181 2.00000 142 -2.2141 2.00000 143 -2.2112 2.00000 144 -2.2050 2.00000 145 -2.1368 2.00000 146 -2.1024 2.00000 147 -2.0909 2.00000 148 -2.0819 2.00000 149 -2.0570 2.00000 150 -2.0291 2.00000 151 -1.9836 2.00000 152 -1.9769 2.00000 153 -1.9172 2.00000 154 -1.9115 2.00000 155 -1.7984 2.00000 156 -1.7786 2.00000 157 -1.6291 2.00000 158 -1.5982 2.00000 159 -1.3813 2.00000 160 -1.3793 2.00000 161 2.5760 0.00000 162 2.9150 0.00000 163 3.0762 0.00000 164 3.8659 0.00000 165 3.9706 0.00000 166 4.6227 0.00000 167 4.7816 0.00000 168 4.8050 0.00000 169 5.3273 0.00000 170 5.4265 0.00000 171 5.5508 0.00000 172 5.5668 0.00000 173 5.7035 0.00000 174 5.7562 0.00000 175 5.8027 0.00000 176 5.8485 0.00000 177 5.8738 0.00000 178 5.8917 0.00000 179 5.9018 0.00000 180 6.0573 0.00000 181 6.2870 0.00000 182 6.2950 0.00000 183 6.4027 0.00000 184 6.4176 0.00000 185 6.6068 0.00000 186 6.6157 0.00000 187 6.6248 0.00000 188 6.6504 0.00000 189 6.8817 0.00000 190 6.9401 0.00000 191 6.9539 0.00000 192 6.9765 0.00000 193 7.1827 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3.64952 3.31107 20.53994 -0.722442 1.295212 -1.890188 11.17344 3.31107 16.01274 0.722442 1.295212 1.890188 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -481.6355748519 eV energy without entropy= -481.6355748519 energy(sigma->0) = -481.63557485 d Force = 0.5388587E+02[ 0.466E+02, 0.612E+02] d Energy = 0.6080990E+02-0.692E+01 d Force =-0.5175893E+02[-0.243E+03, 0.139E+03] d Ewald = 0.1276380E+03-0.179E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1658045E+02 (-0.8964840E+02) number of electron 320.0000022 magnetization augmentation part 23.7828354 magnetization free energy = -0.498216097008E+03 energy without entropy= -0.498216097008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1922503E+01 (-0.2601681E+01) number of electron 320.0000023 magnetization augmentation part 24.2008234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0553 1.0553 free energy = -0.500138599727E+03 energy without entropy= -0.500138599727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3020245E+00 (-0.5453564E-01) number of electron 320.0000023 magnetization augmentation part 24.2388104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 1.0827 1.8325 free energy = -0.499836575193E+03 energy without entropy= -0.499836575193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8877291E-01 (-0.3092498E-01) number of electron 320.0000023 magnetization augmentation part 24.1907451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.1275 0.9656 0.9656 free energy = -0.499747802283E+03 energy without entropy= -0.499747802283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1287650E-02 (-0.5112404E-02) number of electron 320.0000023 magnetization augmentation part 24.1941171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 2.0323 0.9046 0.9046 0.9969 free energy = -0.499749089933E+03 energy without entropy= -0.499749089933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.4029132E-03 (-0.4184265E-03) number of electron 320.0000023 magnetization augmentation part 24.1946393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2968 1.9674 1.4512 1.0022 1.0315 1.0315 free energy = -0.499748687020E+03 energy without entropy= -0.499748687020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2646348E-03 (-0.8620920E-04) number of electron 320.0000023 magnetization augmentation part 24.1941779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 2.4680 2.3837 0.9715 0.9715 0.9723 0.9723 free energy = -0.499748422385E+03 energy without entropy= -0.499748422385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.7090624E-05 (-0.4937437E-04) number of electron 320.0000023 magnetization augmentation part 24.1941779 magnetization free energy = -0.499748429475E+03 energy without entropy= -0.499748429475E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge 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19.48371 0.142330 0.226447 -0.333412 8.25481 1.81950 7.19781 0.609008 0.524219 -0.052375 10.03460 1.81950 4.92130 -0.609008 0.524219 0.052375 3.16160 1.81116 16.98166 -0.609008 -0.524219 0.052375 1.38182 1.81116 19.25816 0.609008 -0.524219 -0.052375 3.13287 0.97605 7.21385 0.935352 1.413006 -0.089515 5.09158 0.97605 4.88176 -0.935352 1.413006 0.089515 8.28355 2.65461 16.96561 -0.935352 -1.413006 0.089515 6.32483 2.65461 19.29771 0.935352 -1.413006 -0.089515 1.94520 1.56613 6.49284 2.723189 1.796624 0.410032 6.27925 1.56613 5.60277 -2.723189 1.796624 -0.410032 -0.59375 2.06453 17.66312 -2.723189 -1.796624 -0.410032 5.13716 2.06453 18.57670 2.723189 -1.796624 0.410032 2.77706 2.40334 3.88545 0.336227 0.376883 0.705280 5.44739 2.40334 8.21016 -0.336227 0.376883 -0.705280 -1.42561 1.22732 20.27051 -0.336227 -0.376883 -0.705280 5.96902 1.22732 15.96930 0.336227 -0.376883 0.705280 7.85164 0.31673 3.81712 0.138079 0.818402 -0.126286 0.37280 0.31673 8.27848 -0.138079 0.818402 0.126286 3.56477 3.31393 20.36234 -0.138079 -0.818402 0.126286 11.04361 3.31393 15.90098 0.138079 -0.818402 -0.126286 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -499.7484294754 eV energy without entropy= -499.7484294754 energy(sigma->0) = -499.74842948 d Force = 0.1623943E+02[ 0.897E+01, 0.235E+02] d Energy = 0.1811285E+02-0.187E+01 d Force =-0.1846422E+03[-0.247E+03,-0.123E+03] d Ewald =-0.9755691E+02-0.871E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.9121311E+00 (-0.2006976E+02) number of electron 320.0000036 magnetization augmentation part 24.5827211 magnetization free energy = -0.500660553498E+03 energy without entropy= -0.500660553498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.4071769E+00 (-0.5681434E+00) number of electron 320.0000036 magnetization augmentation part 24.7633425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0913 1.0913 free energy = -0.501067730432E+03 energy without entropy= -0.501067730432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.8842720E-01 (-0.1377603E-01) number of electron 320.0000036 magnetization augmentation part 24.7861426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 1.1420 1.7397 free energy = -0.500979303230E+03 energy without entropy= -0.500979303230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2152400E-01 (-0.7307657E-02) number of electron 320.0000036 magnetization augmentation part 24.7641397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 2.2473 1.0014 1.0014 free energy = -0.500957779232E+03 energy without entropy= -0.500957779232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3359149E-03 (-0.1175685E-02) number of electron 320.0000036 magnetization augmentation part 24.7642104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2160 2.1136 0.9475 0.9475 0.8555 free energy = -0.500958115146E+03 energy without entropy= -0.500958115146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2052783E-03 (-0.7379999E-04) number of electron 320.0000036 magnetization augmentation part 24.7637886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 2.1524 1.3552 1.0027 1.1645 1.1645 free energy = -0.500957909868E+03 energy without entropy= -0.500957909868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.7545665E-04 (-0.2523228E-04) number of electron 320.0000036 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0.597E+01 0.733E-03 0.357E-02 0.419E-02 ----------------------------------------------------------------------------------------------- 0.325E-10 0.348E-10 -.102E-09 0.355E-14 0.149E-12 -.348E-12 -.149E-13 0.444E-14 0.124E-13 -.765E-12 0.810E-12 0.340E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 -1.84587 -0.00000 12.03468 0.000000 0.000000 -0.000000 4.08871 3.17347 6.02365 -0.000000 0.849931 -0.000000 7.25449 0.43974 18.06464 0.000000 -0.849931 -0.000000 8.25675 3.22758 2.97161 -0.143770 -0.110418 0.329655 9.94397 3.22758 9.08831 0.143770 -0.110418 -0.329655 3.08645 0.38564 21.11668 0.143770 0.110418 -0.329655 1.39924 0.38564 14.99998 -0.143770 0.110418 0.329655 2.25189 0.67893 3.27808 -0.331564 0.387736 0.228849 5.92553 0.67893 8.76922 0.331564 0.387736 -0.228849 9.09131 2.93429 20.81021 0.331564 -0.387736 -0.228849 5.41767 2.93429 15.31907 -0.331564 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-1.731867 2.129328 7.36659 0.21224 -0.03205 -0.557286 -0.413747 -0.885408 0.81084 0.21224 12.07935 0.557286 -0.413747 0.885408 7.66835 3.40097 0.05098 0.557286 0.413747 0.885408 10.53236 3.40097 12.00894 -0.557286 0.413747 -0.885408 7.24690 0.72176 7.34572 -2.010879 -1.226886 1.814267 0.93052 0.72176 4.70158 2.010879 -1.226886 -1.814267 4.09630 2.89145 16.74257 2.010879 1.226886 -1.814267 10.41268 2.89145 19.38671 -2.010879 1.226886 1.814267 8.20359 1.79205 7.15698 1.284346 2.179239 0.890988 9.99712 1.79205 4.90294 -1.284346 2.179239 -0.890988 3.13961 1.82117 16.93131 -1.284346 -2.179239 -0.890988 1.34608 1.82117 19.18535 1.284346 -2.179239 0.890988 3.10084 0.99655 7.17194 1.393219 -0.638292 0.897728 5.07658 0.99655 4.87535 -1.393219 -0.638292 -0.897728 8.24236 2.61667 16.91634 -1.393219 0.638292 -0.897728 6.26662 2.61667 19.21293 1.393219 0.638292 0.897728 1.97059 1.56559 6.48264 0.898947 1.260502 -0.108546 6.20683 1.56559 5.56466 -0.898947 1.260502 0.108546 -0.65068 2.04763 17.59303 -0.898947 -1.260502 0.108546 5.13637 2.04763 18.52363 0.898947 -1.260502 -0.108546 2.76608 2.41446 3.88262 -0.158265 -1.394535 -0.507472 5.41135 2.41446 8.16468 0.158265 -1.394535 0.507472 -1.44617 1.19876 20.19306 0.158265 1.394535 0.507472 5.93185 1.19876 15.92361 -0.158265 1.394535 -0.507472 7.81767 0.29805 3.80818 -0.238485 2.370773 -1.448866 0.35976 0.29805 8.23912 0.238485 2.370773 1.448866 3.52553 3.31517 20.28011 0.238485 -2.370773 1.448866 10.98345 3.31517 15.84917 -0.238485 -2.370773 -1.448866 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.9578344115 eV energy without entropy= -500.9578344115 energy(sigma->0) = -500.95783441 d Force = 0.1269531E+01[-0.164E+01, 0.417E+01] d Energy = 0.1209405E+01 0.601E-01 d Force =-0.1305547E+03[-0.146E+03,-0.115E+03] d Ewald =-0.9114320E+02-0.394E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2759041E+00 (-0.2355669E+01) number of electron 320.0000027 magnetization augmentation part 24.6271394 magnetization free energy = -0.501233813946E+03 energy without entropy= -0.501233813946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.4470305E-01 (-0.6510881E-01) number of electron 320.0000027 magnetization augmentation part 24.5694668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 1.1331 free energy = -0.501278517000E+03 energy without entropy= -0.501278517000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1025850E-01 (-0.1591870E-02) number of electron 320.0000027 magnetization augmentation part 24.5547485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 1.1143 1.8158 free energy = -0.501268258501E+03 energy without entropy= -0.501268258501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2137361E-02 (-0.8648723E-03) number of electron 320.0000027 magnetization augmentation part 24.5579334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.1529 1.0125 1.0125 free energy = -0.501266121140E+03 energy without entropy= -0.501266121140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.6789673E-04 (-0.1277887E-03) number of electron 320.0000027 magnetization augmentation part 24.5591885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2148 2.0242 1.1026 0.8662 0.8662 free energy = -0.501266189036E+03 energy without entropy= -0.501266189036E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2555527E-04 (-0.4580554E-05) number of electron 320.0000027 magnetization augmentation part 24.5591885 magnetization free energy = -0.501266163481E+03 energy without entropy= -0.501266163481E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5854 2 -38.5854 3 -38.9521 4 -38.9521 5 -95.4399 6 -95.4399 7 -95.4399 8 -95.4399 9 -75.0847 10 -75.0846 11 -75.0847 12 -75.0846 13 -75.0329 14 -75.0329 15 -75.0329 16 -75.0329 17 -75.1416 18 -75.1416 19 -75.1416 20 -75.1416 21 -75.0450 22 -75.0450 23 -75.0450 24 -75.0450 25 -75.6713 26 -75.6713 27 -75.6713 28 -75.6713 29 -75.4352 30 -75.4352 31 -75.4352 32 -75.4352 33 -75.7530 34 -75.7530 35 -75.7530 36 -75.7530 37 -76.1495 38 -76.1495 39 -76.1495 40 -76.1495 41 -75.9111 42 -75.9111 43 -75.9111 44 -75.9111 45 -75.8455 46 -75.8455 47 -75.8455 48 -75.8455 49 -39.6097 50 -39.6096 51 -39.6097 52 -39.6096 53 -39.0294 54 -39.0294 55 -39.0294 56 -39.0294 57 -38.6465 58 -38.6465 59 -38.6465 60 -38.6465 61 -39.3207 62 -39.3206 63 -39.3207 64 -39.3206 65 -39.7174 66 -39.7175 67 -39.7174 68 -39.7175 69 -39.3069 70 -39.3068 71 -39.3069 72 -39.3068 73 -39.9154 74 -39.9154 75 -39.9154 76 -39.9154 77 -39.7671 78 -39.7671 79 -39.7671 80 -39.7671 81 -39.2889 82 -39.2889 83 -39.2889 84 -39.2889 85 -39.0396 86 -39.0396 87 -39.0396 88 -39.0396 89 -39.4278 90 -39.4279 91 -39.4278 92 -39.4279 93 -39.7508 94 -39.7507 95 -39.7508 96 -39.7507 E-fermi : -1.1509 XC(G=0): -8.2091 alpha+bet : -6.6513 Fermi energy: -1.1508768778 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8739 2.00000 2 -23.8727 2.00000 3 -23.8716 2.00000 4 -23.8704 2.00000 5 -21.3015 2.00000 6 -21.3011 2.00000 7 -21.0923 2.00000 8 -21.0915 2.00000 9 -20.8610 2.00000 10 -20.8601 2.00000 11 -20.7596 2.00000 12 -20.7575 2.00000 13 -20.7454 2.00000 14 -20.7432 2.00000 15 -20.6028 2.00000 16 -20.6026 2.00000 17 -20.5551 2.00000 18 -20.5541 2.00000 19 -20.4768 2.00000 20 -20.4767 2.00000 21 -20.4487 2.00000 22 -20.4479 2.00000 23 -20.3902 2.00000 24 -20.3902 2.00000 25 -20.2611 2.00000 26 -20.2611 2.00000 27 -20.2070 2.00000 28 -20.2070 2.00000 29 -19.6409 2.00000 30 -19.6372 2.00000 31 -19.6367 2.00000 32 -19.6333 2.00000 33 -19.6086 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-0.050470 7.82925 0.30443 3.81122 -0.101018 1.788974 -0.965023 0.36421 0.30443 8.25255 0.101018 1.788974 0.965023 3.53892 3.31473 20.30816 0.101018 -1.788974 0.965023 11.00396 3.31473 15.86683 -0.101018 -1.788974 -0.965023 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.2661634811 eV energy without entropy= -501.2661634811 energy(sigma->0) = -501.26616348 d Force = 0.1744661E+00[-0.212E+00, 0.561E+00] d Energy = 0.3083291E+00-0.134E+00 d Force = 0.4825759E+02[ 0.463E+02, 0.502E+02] d Ewald = 0.3481355E+02 0.134E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.5784385E-02 (-0.3256549E-01) number of electron 320.0000028 magnetization augmentation part 24.5761016 magnetization free energy = -0.501271973421E+03 energy without entropy= -0.501271973421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.6238767E-03 (-0.8809401E-03) number of electron 320.0000028 magnetization augmentation part 24.5827319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 1.1728 free energy = -0.501272597298E+03 energy without entropy= -0.501272597298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1417991E-03 (-0.2110997E-04) number of electron 320.0000028 magnetization augmentation part 24.5841095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 1.0619 1.9696 free energy = -0.501272455499E+03 energy without entropy= -0.501272455499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2946865E-04 (-0.1249366E-04) number of electron 320.0000028 magnetization augmentation part 24.5841095 magnetization free energy = -0.501272426030E+03 energy without entropy= -0.501272426030E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -38.5911 2 -38.5911 3 -38.9572 4 -38.9572 5 -95.4306 6 -95.4306 7 -95.4306 8 -95.4306 9 -75.0750 10 -75.0750 11 -75.0750 12 -75.0750 13 -75.0245 14 -75.0245 15 -75.0245 16 -75.0245 17 -75.1293 18 -75.1292 19 -75.1293 20 -75.1292 21 -75.0365 22 -75.0365 23 -75.0365 24 -75.0365 25 -75.6782 26 -75.6781 27 -75.6782 28 -75.6781 29 -75.4414 30 -75.4414 31 -75.4414 32 -75.4414 33 -75.7591 34 -75.7590 35 -75.7591 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0.00000 213 9.7476 0.00000 214 9.8199 0.00000 215 9.8939 0.00000 216 10.0355 0.00000 217 10.0564 0.00000 218 10.1122 0.00000 219 10.1521 0.00000 220 10.1998 0.00000 221 10.2554 0.00000 222 10.2941 0.00000 223 10.3072 0.00000 224 10.4877 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8660 2.00000 2 -23.8649 2.00000 3 -23.8643 2.00000 4 -23.8628 2.00000 5 -21.3028 2.00000 6 -21.3027 2.00000 7 -21.1301 2.00000 8 -21.1297 2.00000 9 -20.8614 2.00000 10 -20.8516 2.00000 11 -20.8101 2.00000 12 -20.8040 2.00000 13 -20.7759 2.00000 14 -20.7676 2.00000 15 -20.6637 2.00000 16 -20.6493 2.00000 17 -20.6073 2.00000 18 -20.5633 2.00000 19 -20.5180 2.00000 20 -20.4942 2.00000 21 -20.4909 2.00000 22 -20.4896 2.00000 23 -20.4141 2.00000 24 -20.4136 2.00000 25 -20.3111 2.00000 26 -20.2862 2.00000 27 -20.2730 2.00000 28 -20.2501 2.00000 29 -19.6335 2.00000 30 -19.6286 2.00000 31 -19.6234 2.00000 32 -19.6191 2.00000 33 -19.5961 2.00000 34 -19.5949 2.00000 35 -19.5699 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9.04893 1.38685 14.19702 1.469480 -0.607505 0.704437 7.86850 0.96143 1.17528 -0.130656 1.100845 1.482132 0.32307 0.96143 10.88655 0.130656 1.100845 -1.482132 3.49673 2.65703 22.94043 0.130656 -1.100845 -1.482132 11.04215 2.65703 13.22916 -0.130656 -1.100845 1.482132 7.36920 0.21089 -0.03516 0.058061 -0.326109 -0.456551 0.82237 0.21089 12.09699 -0.058061 -0.326109 0.456551 7.68454 3.40757 0.05900 -0.058061 0.326109 0.456551 10.54285 3.40757 12.01872 0.058061 0.326109 -0.456551 7.25108 0.71895 7.36201 -1.245138 -0.863636 1.059363 0.94049 0.71895 4.69982 1.245138 -0.863636 -1.059363 4.11415 2.89951 16.75371 1.245138 0.863636 -1.059363 10.42473 2.89951 19.41589 -1.245138 0.863636 1.059363 8.21900 1.80031 7.16926 1.053947 1.629390 0.587388 10.00839 1.80031 4.90846 -1.053947 1.629390 -0.587388 3.14622 1.81815 16.94645 -1.053947 -1.629390 -0.587388 1.35683 1.81815 19.20725 1.053947 -1.629390 0.587388 3.11048 0.99037 7.18455 1.222854 0.069274 0.553903 5.08109 0.99037 4.87727 -1.222854 0.069274 -0.553903 8.25474 2.62809 16.93116 -1.222854 -0.069274 -0.553903 6.28413 2.62809 19.23844 1.222854 -0.069274 0.553903 1.96294 1.56575 6.48570 1.587004 1.460090 0.092814 6.22863 1.56575 5.57613 -1.587004 1.460090 -0.092814 -0.63354 2.05272 17.61412 -1.587004 -1.460090 -0.092814 5.13659 2.05272 18.53958 1.587004 -1.460090 0.092814 2.76938 2.41110 3.88346 0.007643 -0.786915 -0.101450 5.42219 2.41110 8.17837 -0.007643 -0.786915 0.101450 -1.43998 1.20736 20.21636 -0.007643 0.786915 0.101450 5.94303 1.20736 15.93735 0.007643 0.786915 -0.101450 7.82788 0.30368 3.81086 -0.116620 1.854134 -1.019782 0.36368 0.30368 8.25096 0.116620 1.854134 1.019782 3.53734 3.31479 20.30485 0.116620 -1.854134 1.019782 11.00154 3.31479 15.86475 -0.116620 -1.854134 -1.019782 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.2724260299 eV energy without entropy= -501.2724260299 energy(sigma->0) = -501.27242603 d Force = 0.1990848E-01[ 0.149E-01, 0.250E-01] d Energy = 0.6262549E-02 0.136E-01 d Force =-0.5491710E+01[-0.552E+01,-0.547E+01] d Ewald =-0.3907355E+01-0.158E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3222000E+01 (-0.1370752E+03) number of electron 320.0000025 magnetization augmentation part 25.1578340 magnetization free energy = -0.498050455384E+03 energy without entropy= -0.498050455384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1189971E+01 (-0.4253251E+01) number of electron 320.0000024 magnetization augmentation part 24.4627694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 1.3890 free energy = -0.499240426398E+03 energy without entropy= -0.499240426398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6017511E+00 (-0.5489280E+00) number of electron 320.0000023 magnetization augmentation part 24.0262940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2293 0.9436 1.5149 free energy = -0.498638675296E+03 energy without entropy= -0.498638675296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1111618E+00 (-0.4749736E-01) number of electron 320.0000023 magnetization augmentation part 24.1686832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.1394 1.0083 1.0083 free energy = -0.498527513530E+03 energy without entropy= -0.498527513530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.9916334E-02 (-0.1161408E-01) number of electron 320.0000024 magnetization augmentation part 24.1933017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 2.0254 0.9513 0.9513 1.1956 free energy = -0.498517597196E+03 energy without entropy= -0.498517597196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3276504E-03 (-0.1094402E-02) number of electron 320.0000024 magnetization augmentation part 24.1969376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3855 1.9837 1.9837 0.9977 0.9977 0.9649 free energy = -0.498517269546E+03 energy without entropy= -0.498517269546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1959883E-03 (-0.5282772E-03) number of electron 320.0000023 magnetization augmentation part 24.1926737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3912 2.2594 2.2594 0.9594 0.9594 0.9548 0.9548 free energy = -0.498517465534E+03 energy without entropy= -0.498517465534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1940888E-03 (-0.9017127E-04) number of electron 320.0000024 magnetization augmentation part 24.1943771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 2.4400 2.4400 1.0617 1.0617 0.9824 0.9824 0.7549 free energy = -0.498517271445E+03 energy without entropy= -0.498517271445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.9718529E-05 (-0.3433962E-04) number of electron 320.0000024 magnetization augmentation part 24.1943771 magnetization free energy = 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----------------------------------------------------------------------------------------------- -.867E-11 0.439E-10 0.160E-09 0.139E-12 -.128E-12 0.327E-12 0.155E-14 0.107E-13 -.178E-14 -.608E-12 -.205E-12 0.165E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 -1.85458 0.00000 12.22593 0.000000 0.000000 0.000000 4.14837 3.25333 6.12557 0.000000 -0.595428 0.000000 7.36945 0.40900 18.36411 0.000000 0.595428 0.000000 8.35943 3.26561 3.04574 1.226611 0.729569 -1.398917 10.08863 3.26561 9.23061 -1.226611 0.729569 1.398917 3.15839 0.39672 21.44393 -1.226611 -0.729569 1.398917 1.42919 0.39672 15.25906 1.226611 -0.729569 -1.398917 2.27355 0.70161 3.34234 0.385955 -0.728851 -0.080020 6.02319 0.70161 8.90880 -0.385955 -0.728851 0.080020 9.24428 2.96072 21.14734 -0.385955 0.728851 0.080020 5.49463 2.96072 15.58087 0.385955 0.728851 -0.080020 9.43374 3.22873 4.10826 -0.840928 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-9.851207 2.153819 -3.719098 2.80372 2.40280 3.93687 0.154739 0.166810 0.264523 5.49302 2.40280 8.31427 -0.154739 0.166810 -0.264523 -1.43722 1.25954 20.52759 -0.154739 -0.166810 -0.264523 6.02481 1.25954 16.17541 0.154739 -0.166810 0.264523 7.91601 0.38554 3.83158 0.558740 -2.110854 1.957260 0.38073 0.38554 8.41956 -0.558740 -2.110854 -1.957260 3.60181 3.27679 20.65810 -0.558740 2.110854 -1.957260 11.13709 3.27679 16.07011 0.558740 2.110854 1.957260 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -498.5172811637 eV energy without entropy= -498.5172811637 energy(sigma->0) = -498.51728116 d Force =-0.3503396E+01[-0.186E+02, 0.115E+02] d Energy =-0.2755145E+01-0.748E+00 d Force = 0.1731688E+03[ 0.111E+03, 0.235E+03] d Ewald = 0.4131784E+02 0.132E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 2.755145 1 .order 3.083149 -12.544708 18.711005 (g-gl).g = 0.160E+02 g.g = 0.155E+02 gl.gl = 0.136E+04 g(Force) = 0.142E+02 g(Stress)= 0.129E+01 ortho =-0.480E+00 gamma = 0.01170 trial = 0.80994 opt step = 0.33747 (harmonic = 0.32508) maximal distance =0.05846851 next E = -503.909599 (d E = -2.63717) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.5537985E+01 (-0.4721812E+02) number of electron 320.0000006 magnetization augmentation part 23.9341952 magnetization free energy = -0.504055256774E+03 energy without entropy= -0.504055256774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.4580483E-01 (-0.1850014E+01) number of electron 320.0000006 magnetization augmentation part 24.4177302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1133 1.1133 free energy = -0.504101061607E+03 energy without entropy= -0.504101061607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1822837E+00 (-0.7216952E-01) number of electron 320.0000006 magnetization augmentation part 24.4322703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4521 1.0550 1.8492 free energy = -0.503918777857E+03 energy without entropy= -0.503918777857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4170326E-01 (-0.2606199E-01) number of electron 320.0000006 magnetization augmentation part 24.3743744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3604 2.1180 0.9816 0.9816 free energy = -0.503877074597E+03 energy without entropy= -0.503877074597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6787886E-03 (-0.3179400E-02) number of electron 320.0000006 magnetization augmentation part 24.3880079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2733 2.0522 1.0682 1.0682 0.9046 free energy = -0.503876395808E+03 energy without entropy= -0.503876395808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1122781E-03 (-0.5404906E-03) number of electron 320.0000006 magnetization augmentation part 24.3924276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3132 1.7778 1.7778 1.0009 1.0049 1.0049 free energy = -0.503876283530E+03 energy without entropy= -0.503876283530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2496640E-04 (-0.6170575E-04) number of electron 320.0000006 magnetization augmentation part 24.3924276 magnetization free energy = -0.503876258564E+03 energy without entropy= -0.503876258564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 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0.369727 0.045529 7.86457 0.33810 3.81928 0.300587 -0.316554 0.665430 0.37082 0.33810 8.32143 -0.300587 -0.316554 -0.665430 3.56423 3.29864 20.45225 -0.300587 0.316554 -0.665430 11.05799 3.29864 15.95010 0.300587 0.316554 0.665430 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8762585636 eV energy without entropy= -503.8762585636 energy(sigma->0) = -503.87625856 d Force = 0.5450952E+01[ 0.289E+00, 0.106E+02] d Energy = 0.5358977E+01 0.920E-01 d Force =-0.8398012E+02[-0.104E+03,-0.635E+02] d Ewald =-0.8171356E+01-0.758E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2022524E+01 (-0.5366670E+02) number of electron 320.0000023 magnetization augmentation part 24.9717827 magnetization free energy = -0.505898807088E+03 energy without entropy= -0.505898807088E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4257867E+00 (-0.1023666E+01) number of electron 320.0000023 magnetization augmentation part 24.5557716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2384 1.2384 free energy = -0.505473020347E+03 energy without entropy= -0.505473020347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1489543E+00 (-0.5731857E-01) number of electron 320.0000023 magnetization augmentation part 24.4408290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3646 1.2729 1.4564 free energy = -0.505324066001E+03 energy without entropy= -0.505324066001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2440857E-01 (-0.9134887E-02) number of electron 320.0000023 magnetization augmentation part 24.5068446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 2.3411 1.0455 1.0455 free energy = -0.505299657429E+03 energy without entropy= -0.505299657429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.9167618E-03 (-0.1735904E-02) number of electron 320.0000023 magnetization augmentation part 24.4996725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3306 2.1544 1.0466 1.0466 1.0748 free energy = -0.505298740668E+03 energy without entropy= -0.505298740668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3089457E-03 (-0.2166390E-03) number of electron 320.0000023 magnetization augmentation part 24.4963253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.3901 1.0079 1.0079 1.4697 1.4697 free energy = -0.505298431722E+03 energy without entropy= -0.505298431722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4398901E-04 (-0.8971410E-04) number of electron 320.0000023 magnetization augmentation part 24.4963253 magnetization free energy = -0.505298387733E+03 energy without entropy= -0.505298387733E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4606 2 -39.4606 3 -39.6795 4 -39.6795 5 -95.7813 6 -95.7813 7 -95.7813 8 -95.7813 9 -75.3629 10 -75.3628 11 -75.3629 12 -75.3628 13 -75.3510 14 -75.3510 15 -75.3510 16 -75.3510 17 -75.5177 18 -75.5177 19 -75.5177 20 -75.5177 21 -75.2801 22 -75.2801 23 -75.2801 24 -75.2801 25 -75.7969 26 -75.7969 27 -75.7969 28 -75.7969 29 -75.6019 30 -75.6019 31 -75.6019 32 -75.6019 33 -75.9075 34 -75.9075 35 -75.9075 36 -75.9075 37 -76.1340 38 -76.1340 39 -76.1340 40 -76.1340 41 -75.9389 42 -75.9389 43 -75.9389 44 -75.9389 45 -75.8465 46 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0.088718 0.604490 0.368523 1.99252 1.63109 6.53748 -1.028270 -0.376677 -0.357690 6.33113 1.63109 5.66995 1.028270 -0.376677 0.357690 -0.60914 2.02873 17.83120 1.028270 0.376677 0.357690 5.22820 2.02873 18.72952 -1.028270 0.376677 -0.357690 2.81541 2.39860 3.92657 -0.023471 0.104097 -0.162884 5.50825 2.39860 8.28086 0.023471 0.104097 0.162884 -1.43203 1.26122 20.44211 0.023471 -0.104097 0.162884 6.05109 1.26122 16.11860 -0.023471 -0.104097 -0.162884 7.94931 0.35284 3.85590 -0.050166 0.350902 -0.422006 0.37435 0.35284 8.35153 0.050166 0.350902 0.422006 3.61003 3.30697 20.54357 0.050166 -0.350902 0.422006 11.18499 3.30697 16.04793 -0.050166 -0.350902 -0.422006 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2983877329 eV energy without entropy= -505.2983877329 energy(sigma->0) = -505.29838773 d Force = 0.1361973E+01[-0.755E+00, 0.348E+01] d Energy = 0.1422129E+01-0.602E-01 d Force =-0.1479629E+02[-0.203E+02,-0.925E+01] d Ewald =-0.8219349E+02 0.674E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.422129 1 .order -1.451005 -3.651951 0.749940 (g-gl).g = 0.532E+01 g.g = 0.520E+01 gl.gl = 0.155E+02 g(Force) = 0.504E+01 g(Stress)= 0.156E+00 ortho =-0.270E+00 gamma = 0.34349 trial = 0.71545 opt step = 0.58947 (harmonic = 0.59356) maximal distance =0.04373535 next E = -505.364569 (d E = -1.48831) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8648910E-01 (-0.1661341E+01) number of electron 320.0000022 magnetization augmentation part 24.3985876 magnetization free energy = -0.505384920823E+03 energy without entropy= -0.505384920823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1484434E-01 (-0.4103895E-01) number of electron 320.0000022 magnetization augmentation part 24.4876667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 1.0884 free energy = -0.505370076487E+03 energy without entropy= -0.505370076487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4249904E-02 (-0.1000120E-02) number of electron 320.0000022 magnetization augmentation part 24.4874884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 1.0706 1.9156 free energy = -0.505365826583E+03 energy without entropy= -0.505365826583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.9217042E-03 (-0.6311359E-03) number of electron 320.0000022 magnetization augmentation part 24.4772419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.1264 1.0067 1.0067 free energy = -0.505364904879E+03 energy without entropy= -0.505364904879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4058994E-04 (-0.7534035E-04) number of electron 320.0000022 magnetization augmentation part 24.4772419 magnetization free energy = -0.505364945469E+03 energy without entropy= -0.505364945469E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3606 2 -39.3605 3 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3.60196 3.30550 20.52749 -0.006941 -0.213331 0.225135 11.16263 3.30550 16.03071 0.006941 -0.213331 -0.225135 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.3649454689 eV energy without entropy= -505.3649454689 energy(sigma->0) = -505.36494547 d Force = 0.7013061E-01[ 0.819E-02, 0.132E+00] d Energy = 0.6655774E-01 0.357E-02 d Force = 0.3453636E+01[ 0.332E+01, 0.359E+01] d Ewald = 0.1514414E+02-0.117E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2140261E+00 (-0.1208439E+02) number of electron 319.9999964 magnetization augmentation part 24.5837553 magnetization free energy = -0.505150878826E+03 energy without entropy= -0.505150878826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1424058E+00 (-0.3713900E+00) number of electron 319.9999964 magnetization augmentation part 24.3934951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 1.3094 free energy = -0.505293284654E+03 energy without entropy= -0.505293284654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.6630891E-01 (-0.1831200E-01) number of electron 319.9999964 magnetization augmentation part 24.3944149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3296 1.0439 1.6153 free energy = -0.505226975745E+03 energy without entropy= -0.505226975745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6905096E-02 (-0.4236858E-02) number of electron 319.9999964 magnetization augmentation part 24.4116087 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2374 1.6265 1.0428 1.0428 free energy = -0.505220070649E+03 energy without entropy= -0.505220070649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1152680E-02 (-0.6385734E-03) number of electron 319.9999964 magnetization augmentation part 24.4082180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 2.0844 1.0463 1.3563 1.3563 free energy = -0.505218917969E+03 energy without entropy= -0.505218917969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1223121E-02 (-0.1533565E-03) number of electron 319.9999964 magnetization augmentation part 24.4089944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4187 2.5182 1.3206 1.3206 0.9671 0.9671 free energy = -0.505217694849E+03 energy without entropy= -0.505217694849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.4773722E-03 (-0.6146290E-04) number of electron 319.9999964 magnetization augmentation part 24.4089703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 2.5619 1.4564 1.0164 1.0164 1.1948 0.8591 free energy = -0.505217217477E+03 energy without entropy= -0.505217217477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.9716234E-04 (-0.6114596E-04) number of electron 319.9999964 magnetization augmentation part 24.4089703 magnetization free energy = -0.505217120314E+03 energy without entropy= -0.505217120314E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3609 2 -39.3609 3 -39.8415 4 -39.8415 5 -95.7843 6 -95.7843 7 -95.7843 8 -95.7843 9 -75.4996 10 -75.4996 11 -75.4996 12 -75.4996 13 -75.4229 14 -75.4229 15 -75.4229 16 -75.4229 17 -75.1909 18 -75.1909 19 -75.1909 20 -75.1909 21 -75.5502 22 -75.5502 23 -75.5502 24 -75.5502 25 -75.6134 26 -75.6134 27 -75.6134 28 -75.6134 29 -75.4445 30 -75.4445 31 -75.4445 32 -75.4445 33 -75.7763 34 -75.7763 35 -75.7763 36 -75.7763 37 -76.3828 38 -76.3828 39 -76.3828 40 -76.3828 41 -75.9166 42 -75.9166 43 -75.9166 44 -75.9166 45 -75.9672 46 -75.9672 47 -75.9672 48 -75.9672 49 -39.0760 50 -39.0760 51 -39.0760 52 -39.0760 53 -39.0029 54 -39.0029 55 -39.0029 56 -39.0029 57 -38.6880 58 -38.6880 59 -38.6880 60 -38.6880 61 -38.9892 62 -38.9891 63 -38.9892 64 -38.9891 65 -39.1594 66 -39.1594 67 -39.1594 68 -39.1594 69 -39.5451 70 -39.5451 71 -39.5451 72 -39.5451 73 -39.8052 74 -39.8052 75 -39.8052 76 -39.8052 77 -39.7306 78 -39.7307 79 -39.7306 80 -39.7307 81 -39.1502 82 -39.1502 83 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.86164 -0.00000 12.19889 0.000000 0.000000 0.000000 4.16907 3.24040 6.11278 0.000000 -0.108103 0.000000 7.40733 0.42062 18.32500 0.000000 0.108103 -0.000000 8.40220 3.26531 3.03986 0.818482 0.660548 -0.980567 10.13574 3.26531 9.21236 -0.818482 0.660548 0.980567 3.17421 0.39571 21.39791 -0.818482 -0.660548 0.980567 1.44067 0.39571 15.22542 0.818482 -0.660548 -0.980567 2.30741 0.67699 3.33115 -0.208050 0.190639 0.170665 6.03073 0.67699 8.89440 0.208050 0.190639 -0.170665 9.26899 2.98403 21.10662 0.208050 -0.190639 -0.170665 5.54567 2.98403 15.54337 -0.208050 -0.190639 0.170665 9.45474 3.22540 4.08193 0.062658 -0.075927 0.367435 9.08319 3.22540 8.17029 -0.062658 -0.075927 -0.367435 2.12166 0.43561 20.35584 -0.062658 0.075927 -0.367435 2.49321 0.43561 16.26748 0.062658 0.075927 0.367435 9.04478 3.58083 1.69462 -0.220767 -0.075971 0.511373 9.49315 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1.216669 7.97793 1.08359 6.84151 -0.275512 -0.506788 -0.543109 10.56001 1.08359 5.41071 0.275512 -0.506788 0.543109 3.59847 2.57743 17.59627 0.275512 0.506788 0.543109 1.01640 2.57743 19.02706 -0.275512 0.506788 -0.543109 2.90066 1.81140 6.89000 -1.563477 -0.653603 -0.474042 5.43749 1.81140 5.33555 1.563477 -0.653603 0.474042 8.67574 1.84962 17.54777 1.563477 0.653603 0.474042 6.13892 1.84962 19.10222 -1.563477 0.653603 -0.474042 13.18561 3.22958 4.44490 0.017309 0.312431 0.186113 5.35232 3.22958 7.80732 -0.017309 0.312431 -0.186113 -1.60921 0.43144 19.99288 -0.017309 -0.312431 -0.186113 6.22408 0.43144 16.63045 0.017309 -0.312431 0.186113 1.29687 1.33854 1.92048 -0.315633 0.257230 -0.289031 7.04128 1.33854 10.30507 0.315633 0.257230 0.289031 0.07975 2.32247 22.49063 0.315633 -0.257230 0.289031 4.53513 2.32247 14.13270 -0.315633 -0.257230 -0.289031 10.36048 2.35476 1.36360 0.155659 -0.224043 0.120824 8.17746 2.35476 10.88862 -0.155659 -0.224043 -0.120824 1.21593 1.30626 23.07417 -0.155659 0.224043 -0.120824 3.39895 1.30626 13.54915 0.155659 0.224043 0.120824 4.73076 1.53508 1.63299 0.337020 0.450033 0.153494 3.60739 1.53508 10.59256 -0.337020 0.450033 -0.153494 6.84565 2.12594 22.80478 -0.337020 -0.450033 -0.153494 7.96901 2.12594 13.84521 0.337020 -0.450033 0.153494 6.04151 2.29335 2.20717 -0.403309 -0.164641 -0.197722 2.29664 2.29335 10.01838 0.403309 -0.164641 0.197722 5.53490 1.36767 22.23060 0.403309 0.164641 0.197722 9.27976 1.36767 14.41939 -0.403309 0.164641 -0.197722 7.99779 1.00572 1.25864 -0.009601 -0.710596 -0.740849 0.34036 1.00572 10.96691 0.009601 -0.710596 0.740849 3.57861 2.65529 23.17913 0.009601 0.710596 0.740849 11.23604 2.65529 13.47086 -0.009601 0.710596 -0.740849 7.47919 0.19659 -0.05984 -0.699549 0.031462 -0.368422 0.85896 0.19659 12.28540 0.699549 0.031462 0.368422 7.82049 3.46443 0.09984 0.699549 -0.031462 0.368422 10.71744 3.46443 12.15238 -0.699549 -0.031462 -0.368422 7.34249 0.69903 7.48924 -0.065584 0.170319 0.323300 0.99566 0.69903 4.73631 0.065584 0.170319 -0.323300 4.23392 2.96198 16.94853 0.065584 -0.170319 -0.323300 10.58074 2.96198 19.70146 -0.065584 -0.170319 0.323300 8.39971 1.85552 7.27141 0.177325 0.545401 0.515067 10.13823 1.85552 4.98081 -0.177325 0.545401 -0.515067 3.17670 1.80549 17.16636 -0.177325 -0.545401 -0.515067 1.43817 1.80549 19.45696 0.177325 -0.545401 0.515067 3.24241 0.97935 7.32903 -0.223172 0.317311 -0.098290 5.09574 0.97935 4.89652 0.223172 0.317311 0.098290 8.33400 2.68166 17.10874 0.223172 -0.317311 0.098290 6.48066 2.68166 19.54125 -0.223172 -0.317311 -0.098290 1.95457 1.62509 6.53160 1.679615 0.175226 0.615045 6.38358 1.62509 5.69395 -1.679615 0.175226 -0.615045 -0.57795 2.03593 17.87950 -1.679615 -0.175226 -0.615045 5.19282 2.03593 18.74382 1.679615 -0.175226 0.615045 2.82035 2.39694 3.92795 -0.047191 -0.056496 -0.309115 5.51780 2.39694 8.29760 0.047191 -0.056496 0.309115 -1.44373 1.26408 20.48316 0.047191 0.056496 0.309115 6.05860 1.26408 16.14017 -0.047191 0.056496 -0.309115 7.96765 0.36159 3.85312 0.007065 -0.237498 -0.083155 0.37050 0.36159 8.37244 -0.007065 -0.237498 0.083155 3.60875 3.29943 20.58465 -0.007065 0.237498 0.083155 11.20591 3.29943 16.06534 0.007065 0.237498 -0.083155 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2171203143 eV energy without entropy= -505.2171203143 energy(sigma->0) = -505.21712031 d Force =-0.8413610E-01[-0.131E+01, 0.114E+01] d Energy =-0.1478252E+00 0.637E-01 d Force =-0.2990755E+02[-0.370E+02,-0.228E+02] d Ewald =-0.5818774E+02 0.283E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.147825 1 .order 0.099775 -1.158411 1.357962 (g-gl).g = 0.160E+01 g.g = 0.168E+01 gl.gl = 0.520E+01 g(Force) = 0.167E+01 g(Stress)= 0.155E-01 ortho =-0.127E-01 gamma = 0.30762 trial = 0.69025 opt step = 0.29835 (harmonic = 0.31776) maximal distance =0.01938789 next E = -505.611417 (d E = -0.24647) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3704382E+00 (-0.3883800E+01) number of electron 320.0000010 magnetization augmentation part 24.3635449 magnetization free energy = -0.505587655673E+03 energy without entropy= -0.505587655673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.4770100E-01 (-0.1303690E+00) number of electron 320.0000010 magnetization augmentation part 24.4730394 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 1.0208 free energy = -0.505635356673E+03 energy without entropy= -0.505635356673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1879941E-01 (-0.4027258E-02) number of electron 320.0000010 magnetization augmentation part 24.4586639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 1.0566 1.8844 free energy = -0.505616557266E+03 energy without entropy= -0.505616557266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4801054E-02 (-0.1809559E-02) number of electron 320.0000010 magnetization augmentation part 24.4413533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4879 2.4513 1.0062 1.0062 free energy = -0.505611756212E+03 energy without entropy= -0.505611756212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2501462E-04 (-0.3975925E-03) number of electron 320.0000010 magnetization augmentation part 24.4456983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 2.4451 0.9382 1.2288 1.2288 free energy = -0.505611731198E+03 energy without entropy= -0.505611731198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2076866E-03 (-0.5271480E-04) number of electron 320.0000010 magnetization augmentation part 24.4470580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 2.8508 0.9966 0.9966 1.3374 1.3100 free energy = -0.505611523511E+03 energy without entropy= -0.505611523511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1025751E-03 (-0.1178329E-04) number of electron 320.0000010 magnetization augmentation part 24.4475954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 2.6565 1.7544 1.0056 1.0056 1.1674 1.1674 free energy = -0.505611420936E+03 energy without entropy= -0.505611420936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2061871E-04 (-0.8447936E-05) number of electron 320.0000010 magnetization augmentation part 24.4475954 magnetization free energy = -0.505611400317E+03 energy without entropy= -0.505611400317E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3453 2 -39.3453 3 -39.7054 4 -39.7054 5 -95.7664 6 -95.7664 7 -95.7664 8 -95.7664 9 -75.4182 10 -75.4182 11 -75.4182 12 -75.4182 13 -75.3720 14 -75.3720 15 -75.3720 16 -75.3720 17 -75.3342 18 -75.3342 19 -75.3342 20 -75.3342 21 -75.3984 22 -75.3983 23 -75.3984 24 -75.3983 25 -75.7045 26 -75.7045 27 -75.7045 28 -75.7045 29 -75.5223 30 -75.5223 31 -75.5223 32 -75.5223 33 -75.8306 34 -75.8306 35 -75.8306 36 -75.8306 37 -76.2348 38 -76.2348 39 -76.2348 40 -76.2348 41 -75.9428 42 -75.9428 43 -75.9428 44 -75.9428 45 -75.9007 46 -75.9007 47 -75.9007 48 -75.9007 49 -39.2502 50 -39.2502 51 -39.2502 52 -39.2502 53 -39.1976 54 -39.1976 55 -39.1976 56 -39.1976 57 -38.9595 58 -38.9596 59 -38.9595 60 -38.9596 61 -39.1263 62 -39.1263 63 -39.1263 64 -39.1263 65 -39.4080 66 -39.4080 67 -39.4080 68 -39.4080 69 -39.4623 70 -39.4624 71 -39.4623 72 -39.4624 73 -39.6730 74 -39.6730 75 -39.6730 76 -39.6730 77 -39.4633 78 -39.4633 79 -39.4633 80 -39.4633 81 -39.3110 82 -39.3110 83 -39.3110 84 -39.3110 85 -39.5401 86 -39.5402 87 -39.5401 88 -39.5402 89 -39.4258 90 -39.4258 91 -39.4258 92 -39.4258 93 -39.3867 94 -39.3867 95 -39.3867 96 -39.3867 E-fermi : -1.4234 XC(G=0): -8.0822 alpha+bet : -6.4183 Fermi energy: -1.4233878854 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9645 2.00000 2 -23.9635 2.00000 3 -23.9627 2.00000 4 -23.9617 2.00000 5 -21.0423 2.00000 6 -21.0415 2.00000 7 -20.8348 2.00000 8 -20.8328 2.00000 9 -20.6555 2.00000 10 -20.6553 2.00000 11 -20.5759 2.00000 12 -20.5746 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-0.098069 -0.023420 0.33671 0.99689 10.96390 0.171777 -0.098069 0.023420 3.56927 2.66114 23.15854 0.171777 0.098069 0.023420 11.21696 2.66114 13.43933 -0.171777 0.098069 -0.023420 7.46248 0.19645 -0.05782 -0.234719 0.079666 -0.052685 0.85861 0.19645 12.26642 0.234719 0.079666 0.052685 7.80310 3.46157 0.09968 0.234719 -0.079666 0.052685 10.69505 3.46157 12.13682 -0.234719 -0.079666 -0.052685 7.32977 0.69951 7.47605 -0.077150 0.105472 0.244680 0.99133 0.69951 4.73254 0.077150 0.105472 -0.244680 4.22390 2.95852 16.92718 0.077150 -0.105472 -0.244680 10.56233 2.95852 19.67069 -0.077150 -0.105472 0.244680 8.37964 1.85586 7.26357 0.035558 0.123683 0.204266 10.11852 1.85586 4.97293 -0.035558 0.123683 -0.204266 3.17402 1.80217 17.13966 -0.035558 -0.123683 -0.204266 1.43515 1.80217 19.43030 0.035558 -0.123683 0.204266 3.22578 0.98889 7.30774 -0.000297 -0.139372 0.163247 5.09532 0.98889 4.90086 0.000297 -0.139372 -0.163247 8.32789 2.66914 17.09550 0.000297 0.139372 -0.163247 6.45834 2.66914 19.50238 -0.000297 0.139372 0.163247 1.97644 1.62510 6.53390 0.301556 -0.045789 0.102061 6.34466 1.62510 5.67470 -0.301556 -0.045789 -0.102061 -0.59983 2.03293 17.84143 -0.301556 0.045789 -0.102061 5.20901 2.03293 18.72854 0.301556 0.045789 0.102061 2.81437 2.39876 3.92507 -0.026389 -0.017081 -0.209355 5.50672 2.39876 8.28352 0.026389 -0.017081 0.209355 -1.43777 1.25926 20.45026 0.026389 0.017081 0.209355 6.04694 1.25926 16.11971 -0.026389 0.017081 -0.209355 7.94877 0.35515 3.85103 0.008250 0.020775 -0.165461 0.37233 0.35515 8.35756 -0.008250 0.020775 0.165461 3.60489 3.30287 20.55220 -0.008250 -0.020775 0.165461 11.18134 3.30287 16.04567 0.008250 -0.020775 -0.165461 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.6114003172 eV energy without entropy= -505.6114003172 energy(sigma->0) = -505.61140032 d Force = 0.3668051E+00[-0.578E-02, 0.739E+00] d Energy = 0.3942800E+00-0.275E-01 d Force = 0.1869804E+02[ 0.165E+02, 0.209E+02] d Ewald = 0.3472901E+02-0.160E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3013870E-01 (-0.1428697E+01) number of electron 320.0000002 magnetization augmentation part 24.4391442 magnetization free energy = -0.505641559635E+03 energy without entropy= -0.505641559635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2464096E-01 (-0.3584333E-01) number of electron 320.0000002 magnetization augmentation part 24.4442888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 1.4267 free energy = -0.505666200590E+03 energy without entropy= -0.505666200590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5514064E-02 (-0.1969004E-02) number of electron 320.0000002 magnetization augmentation part 24.4744976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5311 1.0148 2.0473 free energy = -0.505660686526E+03 energy without entropy= -0.505660686526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2038629E-03 (-0.5445125E-03) number of electron 320.0000002 magnetization augmentation part 24.4677643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 2.2444 1.0072 1.0072 free energy = -0.505660482663E+03 energy without entropy= -0.505660482663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2856925E-04 (-0.3824013E-04) number of electron 320.0000002 magnetization augmentation part 24.4677643 magnetization free energy = -0.505660454094E+03 energy without entropy= -0.505660454094E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3571 2 -39.3570 3 -39.7027 4 -39.7027 5 -95.7444 6 -95.7443 7 -95.7444 8 -95.7443 9 -75.4366 10 -75.4366 11 -75.4366 12 -75.4366 13 -75.3577 14 -75.3577 15 -75.3577 16 -75.3577 17 -75.3396 18 -75.3396 19 -75.3396 20 -75.3396 21 -75.3966 22 -75.3966 23 -75.3966 24 -75.3966 25 -75.6989 26 -75.6989 27 -75.6989 28 -75.6989 29 -75.5116 30 -75.5116 31 -75.5116 32 -75.5116 33 -75.8305 34 -75.8304 35 -75.8305 36 -75.8304 37 -76.1874 38 -76.1874 39 -76.1874 40 -76.1874 41 -75.9104 42 -75.9104 43 -75.9104 44 -75.9104 45 -75.8924 46 -75.8924 47 -75.8924 48 -75.8924 49 -39.1933 50 -39.1933 51 -39.1933 52 -39.1933 53 -39.1765 54 -39.1764 55 -39.1765 56 -39.1764 57 -38.9242 58 -38.9243 59 -38.9242 60 -38.9243 61 -39.0694 62 -39.0693 63 -39.0694 64 -39.0693 65 -39.4414 66 -39.4414 67 -39.4414 68 -39.4414 69 -39.3748 70 -39.3748 71 -39.3748 72 -39.3748 73 -39.5966 74 -39.5967 75 -39.5966 76 -39.5967 77 -39.3850 78 -39.3850 79 -39.3850 80 -39.3850 81 -39.1288 82 -39.1288 83 -39.1288 84 -39.1288 85 -39.6495 86 -39.6496 87 -39.6495 88 -39.6496 89 -39.3949 90 -39.3949 91 -39.3949 92 -39.3949 93 -39.3193 94 -39.3193 95 -39.3193 96 -39.3193 E-fermi : -1.3563 XC(G=0): -8.0847 alpha+bet : -6.4247 Fermi energy: -1.3562702620 k-point 1 : 0.0000 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-0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.6604540940 eV energy without entropy= -505.6604540940 energy(sigma->0) = -505.66045409 d Force = 0.3980713E-01[-0.530E-01, 0.133E+00] d Energy = 0.4905378E-01-0.925E-02 d Force =-0.2648027E+02[-0.272E+02,-0.258E+02] d Ewald =-0.2523056E+02-0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.049054 1 .order -0.048444 -0.140977 0.044089 (g-gl).g = 0.246E+00 g.g = 0.231E+00 gl.gl = 0.168E+01 g(Force) = 0.215E+00 g(Stress)= 0.168E-01 ortho =-0.685E-02 gamma = 0.14613 trial = 0.61187 opt step = 0.46828 (harmonic = 0.46610) maximal distance =0.00707714 next E = -505.665620 (d E = -0.05422) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4078042E-02 (-0.7815191E-01) number of electron 320.0000004 magnetization augmentation part 24.4674365 magnetization free energy = -0.505664560706E+03 energy without entropy= -0.505664560706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1259560E-02 (-0.1949692E-02) number of electron 320.0000004 magnetization augmentation part 24.4661945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 1.4108 free energy = -0.505665820266E+03 energy without entropy= -0.505665820266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.3194720E-03 (-0.1145545E-03) number of electron 320.0000004 magnetization augmentation part 24.4584044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 1.0134 2.0722 free energy = -0.505665500794E+03 energy without entropy= -0.505665500794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.8070681E-05 (-0.2976144E-04) number of electron 320.0000004 magnetization augmentation part 24.4584044 magnetization free energy = -0.505665492723E+03 energy without entropy= -0.505665492723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3600 2 -39.3599 3 -39.6978 4 -39.6978 5 -95.7567 6 -95.7567 7 -95.7567 8 -95.7567 9 -75.4329 10 -75.4328 11 -75.4329 12 -75.4328 13 -75.3612 14 -75.3612 15 -75.3612 16 -75.3612 17 -75.3416 18 -75.3415 19 -75.3416 20 -75.3415 21 -75.3983 22 -75.3983 23 -75.3983 24 -75.3983 25 -75.7029 26 -75.7029 27 -75.7029 28 -75.7029 29 -75.5165 30 -75.5164 31 -75.5165 32 -75.5164 33 -75.8339 34 -75.8338 35 -75.8339 36 -75.8338 37 -76.1937 38 -76.1937 39 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0.121E+02 -.484E+02 0.438E+02 -.974E+00 0.641E+01 -.456E+01 0.234E-03 -.761E-04 0.374E-03 0.112E+02 0.421E+02 0.392E+02 -.121E+02 -.484E+02 -.438E+02 0.974E+00 0.641E+01 0.456E+01 -.234E-03 -.761E-04 -.374E-03 ----------------------------------------------------------------------------------------------- -.305E-10 0.256E-10 0.178E-09 0.400E-12 -.284E-13 0.355E-13 -.433E-14 -.124E-13 -.133E-13 0.303E-11 -.412E-11 -.985E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.86394 -0.00000 12.18260 0.000000 0.000000 0.000000 4.15584 3.23334 6.10181 -0.000000 -0.087276 0.000000 7.37972 0.42222 18.29492 0.000000 0.087276 0.000000 8.38777 3.26634 3.02027 0.139420 0.033427 -0.078531 10.09955 3.26634 9.20438 -0.139420 0.033427 0.078531 3.14779 0.38921 21.37646 -0.139420 -0.033427 0.078531 1.43601 0.38921 15.19236 0.139420 -0.033427 -0.078531 2.29703 0.67903 3.32660 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0.102906 -1.62081 0.42838 19.95716 0.089117 -0.056219 0.102906 6.20461 0.42838 16.61166 -0.089117 -0.056219 -0.102906 1.28547 1.34395 1.91324 -0.070326 0.090867 -0.029626 7.02622 1.34395 10.29039 0.070326 0.090867 0.029626 0.07446 2.31160 22.46247 0.070326 -0.090867 0.029626 4.50934 2.31160 14.10635 -0.070326 -0.090867 -0.029626 10.34309 2.34472 1.36015 -0.045622 -0.012121 0.087049 8.14423 2.34472 10.86450 0.045622 -0.012121 -0.087049 1.19247 1.31083 23.03659 0.045622 0.012121 -0.087049 3.39133 1.31083 13.53224 -0.045622 0.012121 0.087049 4.72878 1.54068 1.63233 0.013680 0.024742 0.068357 3.58291 1.54068 10.57129 -0.013680 0.024742 -0.068357 6.80678 2.11488 22.76440 -0.013680 -0.024742 -0.068357 7.95265 2.11488 13.82544 0.013680 -0.024742 0.068357 6.01727 2.28503 2.19684 -0.067388 -0.126221 -0.003738 2.29442 2.28503 10.00678 0.067388 -0.126221 0.003738 5.51829 1.37053 22.19989 0.067388 0.126221 0.003738 9.24114 1.37053 14.38996 -0.067388 0.126221 -0.003738 7.97781 0.99540 1.24112 -0.172729 -0.033209 0.043305 0.33387 0.99540 10.96250 0.172729 -0.033209 -0.043305 3.55775 2.66016 23.15561 0.172729 0.033209 -0.043305 11.20169 2.66016 13.43423 -0.172729 0.033209 0.043305 7.45619 0.19811 -0.06423 -0.022884 0.110305 0.102041 0.85549 0.19811 12.26786 0.022884 0.110305 -0.102041 7.80725 3.45744 0.09577 0.022884 -0.110305 -0.102041 10.68007 3.45744 12.12888 -0.022884 -0.110305 0.102041 7.32147 0.70123 7.47757 0.008636 0.145629 0.133330 0.99021 0.70123 4.72606 -0.008636 0.145629 -0.133330 4.21409 2.95432 16.91917 -0.008636 -0.145629 -0.133330 10.54535 2.95432 19.67068 0.008636 -0.145629 0.133330 8.37476 1.85707 7.26259 -0.008523 0.049945 0.146629 10.11256 1.85707 4.96206 0.008523 0.049945 -0.146629 3.16080 1.79848 17.13415 0.008523 -0.049945 -0.146629 1.42300 1.79848 19.43468 -0.008523 -0.049945 0.146629 3.22218 0.98327 7.31154 -0.164145 0.219151 -0.039934 5.08951 0.98327 4.89208 0.164145 0.219151 0.039934 8.31338 2.67229 17.08519 0.164145 -0.219151 0.039934 6.44605 2.67229 19.50465 -0.164145 -0.219151 -0.039934 1.97411 1.62273 6.53318 -0.108914 -0.130169 -0.055297 6.33757 1.62273 5.67045 0.108914 -0.130169 0.055297 -0.61418 2.03282 17.84254 0.108914 0.130169 0.055297 5.19799 2.03282 18.72629 -0.108914 0.130169 -0.055297 2.81077 2.39610 3.91820 -0.006475 0.043901 -0.143350 5.50092 2.39610 8.28542 0.006475 0.043901 0.143350 -1.45084 1.25946 20.45751 0.006475 -0.043901 0.143350 6.03464 1.25946 16.11132 -0.006475 -0.043901 -0.143350 7.94554 0.35645 3.84167 0.034980 -0.111506 -0.038735 0.36615 0.35645 8.36195 -0.034980 -0.111506 0.038735 3.59002 3.29910 20.55506 -0.034980 0.111506 0.038735 11.16941 3.29910 16.03478 0.034980 0.111506 -0.038735 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.6654927229 eV energy without entropy= -505.6654927229 energy(sigma->0) = -505.66549272 d Force = 0.7145511E-02[ 0.184E-02, 0.125E-01] d Energy = 0.5038629E-02 0.211E-02 d Force = 0.6344090E+01[ 0.630E+01, 0.638E+01] d Ewald = 0.6048432E+01 0.296E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5984462E-01 (-0.9513768E+00) number of electron 319.9999992 magnetization augmentation part 24.4488013 magnetization free energy = -0.505725345413E+03 energy without entropy= -0.505725345413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.9591326E-02 (-0.1965706E-01) number of electron 319.9999992 magnetization augmentation part 24.4767915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 1.4400 free energy = -0.505734936740E+03 energy without entropy= -0.505734936740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.4095438E-02 (-0.1237567E-02) number of electron 319.9999992 magnetization augmentation part 24.4980847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 0.9884 1.9516 free energy = -0.505730841302E+03 energy without entropy= -0.505730841302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.4773057E-03 (-0.2580756E-03) number of electron 319.9999992 magnetization augmentation part 24.4905228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 2.2963 1.0358 1.0358 free energy = -0.505730363996E+03 energy without entropy= -0.505730363996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3469258E-04 (-0.3121077E-04) number of electron 319.9999992 magnetization augmentation part 24.4905228 magnetization free energy = -0.505730329303E+03 energy without entropy= -0.505730329303E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3910 2 -39.3910 3 -39.7152 4 -39.7152 5 -95.7384 6 -95.7384 7 -95.7384 8 -95.7384 9 -75.4094 10 -75.4094 11 -75.4094 12 -75.4094 13 -75.3456 14 -75.3456 15 -75.3456 16 -75.3456 17 -75.3807 18 -75.3807 19 -75.3807 20 -75.3807 21 -75.3661 22 -75.3661 23 -75.3661 24 -75.3661 25 -75.7091 26 -75.7091 27 -75.7091 28 -75.7091 29 -75.5194 30 -75.5194 31 -75.5194 32 -75.5194 33 -75.8357 34 -75.8357 35 -75.8357 36 -75.8357 37 -76.1555 38 -76.1555 39 -76.1555 40 -76.1555 41 -75.8960 42 -75.8960 43 -75.8960 44 -75.8960 45 -75.8836 46 -75.8836 47 -75.8836 48 -75.8836 49 -39.2472 50 -39.2472 51 -39.2472 52 -39.2472 53 -39.1913 54 -39.1913 55 -39.1913 56 -39.1913 57 -38.9676 58 -38.9676 59 -38.9676 60 -38.9676 61 -39.1035 62 -39.1034 63 -39.1035 64 -39.1034 65 -39.4418 66 -39.4418 67 -39.4418 68 -39.4418 69 -39.4185 70 -39.4185 71 -39.4185 72 -39.4185 73 -39.5723 74 -39.5723 75 -39.5723 76 -39.5723 77 -39.3180 78 -39.3181 79 -39.3180 80 -39.3181 81 -39.2486 82 -39.2486 83 -39.2486 84 -39.2486 85 -39.5733 86 -39.5735 87 -39.5733 88 -39.5735 89 -39.3728 90 -39.3727 91 -39.3728 92 -39.3727 93 -39.3483 94 -39.3483 95 -39.3483 96 -39.3483 E-fermi : -1.3336 XC(G=0): -8.0892 alpha+bet : -6.4344 Fermi energy: -1.3336144458 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1223 2.00000 2 -24.1214 2.00000 3 -24.1206 2.00000 4 -24.1197 2.00000 5 -20.9567 2.00000 6 -20.9553 2.00000 7 -20.7340 2.00000 8 -20.7269 2.00000 9 -20.6548 2.00000 10 -20.6509 2.00000 11 -20.5235 2.00000 12 -20.5208 2.00000 13 -20.5024 2.00000 14 -20.4928 2.00000 15 -20.4890 2.00000 16 -20.4797 2.00000 17 -20.4533 2.00000 18 -20.4365 2.00000 19 -20.4219 2.00000 20 -20.4202 2.00000 21 -20.3545 2.00000 22 -20.3535 2.00000 23 -20.3164 2.00000 24 -20.3160 2.00000 25 -20.2085 2.00000 26 -20.2070 2.00000 27 -20.1449 2.00000 28 -20.1445 2.00000 29 -19.8902 2.00000 30 -19.8891 2.00000 31 -19.8880 2.00000 32 -19.8874 2.00000 33 -19.8590 2.00000 34 -19.8561 2.00000 35 -19.8475 2.00000 36 -19.8466 2.00000 37 -19.8394 2.00000 38 -19.8315 2.00000 39 -19.8165 2.00000 40 -19.8115 2.00000 41 -9.9465 2.00000 42 -9.9123 2.00000 43 -9.8962 2.00000 44 -9.8596 2.00000 45 -8.9987 2.00000 46 -8.9853 2.00000 47 -8.9057 2.00000 48 -8.8918 2.00000 49 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0.026245 -0.138979 0.053496 2.27754 2.27592 9.99983 -0.026245 -0.138979 -0.053496 5.48185 1.37433 22.18662 -0.026245 0.138979 -0.053496 9.21794 1.37433 14.37634 0.026245 0.138979 0.053496 7.96580 0.99236 1.23124 -0.151322 0.005394 0.093551 0.32536 0.99236 10.95815 0.151322 0.005394 -0.093551 3.52968 2.65788 23.14493 0.151322 -0.005394 -0.093551 11.17012 2.65788 13.41803 -0.151322 -0.005394 0.093551 7.44998 0.20237 -0.07404 -0.050716 0.080871 0.053456 0.84118 0.20237 12.26343 0.050716 0.080871 -0.053456 7.81058 3.44788 0.08184 0.050716 -0.080871 -0.053456 10.65430 3.44788 12.11274 -0.050716 -0.080871 0.053456 7.30692 0.70608 7.47403 0.002728 0.122662 0.100440 0.98424 0.70608 4.71536 -0.002728 0.122662 -0.100440 4.18856 2.94417 16.90214 -0.002728 -0.122662 -0.100440 10.51124 2.94417 19.66082 0.002728 -0.122662 0.100440 8.36263 1.85777 7.25638 -0.055812 -0.030706 0.066159 10.10225 1.85777 4.93821 0.055812 -0.030706 -0.066159 3.13285 1.79248 17.11979 0.055812 0.030706 -0.066159 1.39323 1.79248 19.43797 -0.055812 0.030706 0.066159 3.20704 0.98400 7.30914 -0.035402 -0.106969 0.114860 5.08412 0.98400 4.88024 0.035402 -0.106969 -0.114860 8.28844 2.66624 17.06703 0.035402 0.106969 -0.114860 6.41136 2.66624 19.49593 -0.035402 0.106969 0.114860 1.96244 1.61570 6.52806 -0.064757 -0.124145 -0.040383 6.32873 1.61570 5.66132 0.064757 -0.124145 0.040383 -0.64066 2.03455 17.84291 0.064757 0.124145 0.040383 5.16675 2.03455 18.71485 -0.064757 0.124145 -0.040383 2.80353 2.39301 3.90520 0.003569 0.055267 -0.092517 5.48764 2.39301 8.28419 -0.003569 0.055267 0.092517 -1.48175 1.25724 20.46577 -0.003569 -0.055267 0.092517 6.00784 1.25724 16.09199 0.003569 -0.055267 -0.092517 7.93945 0.35405 3.82443 0.023352 -0.001668 -0.080674 0.35171 0.35405 8.36496 -0.023352 -0.001668 0.080674 3.55603 3.29620 20.55175 -0.023352 0.001668 0.080674 11.14377 3.29620 16.01121 0.023352 0.001668 -0.080674 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.7303293033 eV energy without entropy= -505.7303293033 energy(sigma->0) = -505.73032930 d Force = 0.5288111E-01[ 0.303E-01, 0.754E-01] d Energy = 0.6483658E-01-0.120E-01 d Force =-0.7909122E+01[-0.807E+01,-0.775E+01] d Ewald =-0.5618558E+01-0.229E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.064837 1 .order -0.064709 -0.090747 -0.038671 (g-gl).g = 0.150E+00 g.g = 0.155E+00 gl.gl = 0.231E+00 g(Force) = 0.138E+00 g(Stress)= 0.169E-01 ortho = 0.164E-02 gamma = 0.64853 trial = 0.58315 opt step = 1.01620 (harmonic = 1.01620) maximal distance =0.01507476 next E = -505.744561 (d E = -0.07907) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1151746E-01 (-0.5255165E+00) number of electron 319.9999981 magnetization augmentation part 24.4802095 magnetization free energy = -0.505741881461E+03 energy without entropy= -0.505741881461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.5437787E-02 (-0.1097114E-01) number of electron 319.9999981 magnetization augmentation part 24.5005796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 1.4240 free energy = -0.505747319248E+03 energy without entropy= -0.505747319248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2290333E-02 (-0.6775584E-03) number of electron 319.9999981 magnetization augmentation part 24.5165315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 0.9875 1.9718 free energy = -0.505745028915E+03 energy without entropy= -0.505745028915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2882971E-03 (-0.1474498E-03) number of electron 319.9999981 magnetization augmentation part 24.5110203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.3477 1.0343 1.0343 free energy = -0.505744740618E+03 energy without entropy= -0.505744740618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2684262E-04 (-0.1764794E-04) number of electron 319.9999981 magnetization augmentation part 24.5110203 magnetization free energy = -0.505744713775E+03 energy without entropy= -0.505744713775E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4193 2 -39.4193 3 -39.7243 4 -39.7243 5 -95.7272 6 -95.7271 7 -95.7272 8 -95.7271 9 -75.3913 10 -75.3913 11 -75.3913 12 -75.3913 13 -75.3318 14 -75.3318 15 -75.3318 16 -75.3318 17 -75.4111 18 -75.4111 19 -75.4111 20 -75.4111 21 -75.3421 22 -75.3421 23 -75.3421 24 -75.3421 25 -75.7162 26 -75.7161 27 -75.7162 28 -75.7161 29 -75.5234 30 -75.5234 31 -75.5234 32 -75.5234 33 -75.8404 34 -75.8404 35 -75.8404 36 -75.8404 37 -76.1236 38 -76.1236 39 -76.1236 40 -76.1236 41 -75.8789 42 -75.8790 43 -75.8789 44 -75.8790 45 -75.8754 46 -75.8754 47 -75.8754 48 -75.8754 49 -39.2794 50 -39.2794 51 -39.2794 52 -39.2794 53 -39.1987 54 -39.1987 55 -39.1987 56 -39.1987 57 -38.9942 58 -38.9943 59 -38.9942 60 -38.9943 61 -39.1202 62 -39.1201 63 -39.1202 64 -39.1201 65 -39.4473 66 -39.4472 67 -39.4473 68 -39.4472 69 -39.4371 70 -39.4371 71 -39.4371 72 -39.4371 73 -39.5410 74 -39.5410 75 -39.5410 76 -39.5410 77 -39.2548 78 -39.2548 79 -39.2548 80 -39.2548 81 -39.3142 82 -39.3142 83 -39.3142 84 -39.3142 85 -39.5344 86 -39.5345 87 -39.5344 88 -39.5345 89 -39.3503 90 -39.3503 91 -39.3503 92 -39.3503 93 -39.3584 94 -39.3584 95 -39.3584 96 -39.3584 E-fermi : -1.3292 XC(G=0): -8.0931 alpha+bet : -6.4428 Fermi energy: -1.3291901620 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1554 2.00000 2 -24.1545 2.00000 3 -24.1537 2.00000 4 -24.1528 2.00000 5 -20.9316 2.00000 6 -20.9298 2.00000 7 -20.7078 2.00000 8 -20.6897 2.00000 9 -20.6678 2.00000 10 -20.6537 2.00000 11 -20.5109 2.00000 12 -20.5070 2.00000 13 -20.5045 2.00000 14 -20.4988 2.00000 15 -20.4934 2.00000 16 -20.4861 2.00000 17 -20.4634 2.00000 18 -20.4457 2.00000 19 -20.4261 2.00000 20 -20.4251 2.00000 21 -20.3699 2.00000 22 -20.3686 2.00000 23 -20.3318 2.00000 24 -20.3313 2.00000 25 -20.2276 2.00000 26 -20.2253 2.00000 27 -20.1623 2.00000 28 -20.1616 2.00000 29 -19.8967 2.00000 30 -19.8964 2.00000 31 -19.8931 2.00000 32 -19.8926 2.00000 33 -19.8852 2.00000 34 -19.8767 2.00000 35 -19.8726 2.00000 36 -19.8632 2.00000 37 -19.8401 2.00000 38 -19.8399 2.00000 39 -19.8394 2.00000 40 -19.8383 2.00000 41 -9.9318 2.00000 42 -9.8970 2.00000 43 -9.8799 2.00000 44 -9.8425 2.00000 45 -8.9793 2.00000 46 -8.9605 2.00000 47 -8.9080 2.00000 48 -8.8857 2.00000 49 -8.8368 2.00000 50 -8.8216 2.00000 51 -8.7619 2.00000 52 -8.7399 2.00000 53 -8.7059 2.00000 54 -8.6746 2.00000 55 -8.6540 2.00000 56 -8.6463 2.00000 57 -8.6377 2.00000 58 -8.6134 2.00000 59 -8.5261 2.00000 60 -8.5074 2.00000 61 -8.4062 2.00000 62 -8.3905 2.00000 63 -8.3429 2.00000 64 -8.3370 2.00000 65 -8.2508 2.00000 66 -8.2427 2.00000 67 -8.1704 2.00000 68 -8.1646 2.00000 69 -7.2788 2.00000 70 -7.2545 2.00000 71 -7.2511 2.00000 72 -7.2342 2.00000 73 -7.1207 2.00000 74 -7.0673 2.00000 75 -6.9880 2.00000 76 -6.9229 2.00000 77 -6.8284 2.00000 78 -6.8244 2.00000 79 -6.7118 2.00000 80 -6.6994 2.00000 81 -6.3831 2.00000 82 -6.3663 2.00000 83 -6.3252 2.00000 84 -6.3228 2.00000 85 -5.7688 2.00000 86 -5.7454 2.00000 87 -5.6049 2.00000 88 -5.5825 2.00000 89 -5.4447 2.00000 90 -5.4413 2.00000 91 -5.2485 2.00000 92 -5.2325 2.00000 93 -5.1577 2.00000 94 -5.1545 2.00000 95 -5.0067 2.00000 96 -4.9619 2.00000 97 -4.9599 2.00000 98 -4.9547 2.00000 99 -4.9391 2.00000 100 -4.8599 2.00000 101 -4.8133 2.00000 102 -4.7984 2.00000 103 -4.6786 2.00000 104 -4.6624 2.00000 105 -3.9758 2.00000 106 -3.9529 2.00000 107 -3.9374 2.00000 108 -3.9243 2.00000 109 -3.9192 2.00000 110 -3.9162 2.00000 111 -3.8836 2.00000 112 -3.8520 2.00000 113 -3.7905 2.00000 114 -3.7690 2.00000 115 -3.6929 2.00000 116 -3.6511 2.00000 117 -3.5802 2.00000 118 -3.5745 2.00000 119 -3.5592 2.00000 120 -3.5463 2.00000 121 -3.5406 2.00000 122 -3.5338 2.00000 123 -3.5042 2.00000 124 -3.4999 2.00000 125 -3.4656 2.00000 126 -3.4564 2.00000 127 -3.3929 2.00000 128 -3.3869 2.00000 129 -3.1811 2.00000 130 -3.1796 2.00000 131 -2.8240 2.00000 132 -2.8180 2.00000 133 -2.7631 2.00000 134 -2.7603 2.00000 135 -2.7582 2.00000 136 -2.7508 2.00000 137 -2.6370 2.00000 138 -2.6106 2.00000 139 -2.5708 2.00000 140 -2.5706 2.00000 141 -2.5691 2.00000 142 -2.5221 2.00000 143 -2.4528 2.00000 144 -2.4392 2.00000 145 -2.2953 2.00000 146 -2.2758 2.00000 147 -2.1291 2.00000 148 -2.1171 2.00000 149 -1.8167 2.00000 150 -1.8082 2.00000 151 -1.8067 2.00000 152 -1.8002 2.00000 153 -1.7602 2.00000 154 -1.7596 2.00000 155 -1.7573 2.00000 156 -1.7546 2.00000 157 -1.7319 2.00000 158 -1.7016 2.00000 159 -1.6844 2.00000 160 -1.6538 2.00000 161 3.4286 0.00000 162 3.8352 0.00000 163 3.8980 0.00000 164 4.7765 0.00000 165 5.0962 0.00000 166 5.9164 0.00000 167 6.3034 0.00000 168 6.5636 0.00000 169 6.6324 0.00000 170 6.7688 0.00000 171 6.7838 0.00000 172 6.8897 0.00000 173 6.9292 0.00000 174 6.9986 0.00000 175 7.1367 0.00000 176 7.1522 0.00000 177 7.2426 0.00000 178 7.3146 0.00000 179 7.3155 0.00000 180 7.4755 0.00000 181 7.4954 0.00000 182 7.6065 0.00000 183 7.6116 0.00000 184 7.7212 0.00000 185 7.7403 0.00000 186 7.7749 0.00000 187 7.8012 0.00000 188 7.9835 0.00000 189 8.0729 0.00000 190 8.0952 0.00000 191 8.1735 0.00000 192 8.2178 0.00000 193 8.3100 0.00000 194 8.3519 0.00000 195 8.3753 0.00000 196 8.4606 0.00000 197 8.5809 0.00000 198 8.5938 0.00000 199 8.6548 0.00000 200 8.7309 0.00000 201 8.7877 0.00000 202 8.8302 0.00000 203 8.9174 0.00000 204 8.9345 0.00000 205 8.9425 0.00000 206 9.0483 0.00000 207 9.1105 0.00000 208 9.1849 0.00000 209 9.2461 0.00000 210 9.3140 0.00000 211 9.3423 0.00000 212 9.3614 0.00000 213 9.5113 0.00000 214 9.6637 0.00000 215 9.7323 0.00000 216 9.7350 0.00000 217 9.7481 0.00000 218 9.8757 0.00000 219 9.8853 0.00000 220 9.9070 0.00000 221 9.9760 0.00000 222 10.0099 0.00000 223 10.0779 0.00000 224 10.1237 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1513 2.00000 2 -24.1507 2.00000 3 -24.1501 2.00000 4 -24.1492 2.00000 5 -20.8936 2.00000 6 -20.8931 2.00000 7 -20.7386 2.00000 8 -20.7341 2.00000 9 -20.6422 2.00000 10 -20.6329 2.00000 11 -20.5744 2.00000 12 -20.5700 2.00000 13 -20.5341 2.00000 14 -20.5070 2.00000 15 -20.4957 2.00000 16 -20.4814 2.00000 17 -20.4742 2.00000 18 -20.4635 2.00000 19 -20.4391 2.00000 20 -20.4282 2.00000 21 -20.4042 2.00000 22 -20.3560 2.00000 23 -20.3482 2.00000 24 -20.3322 2.00000 25 -20.2751 2.00000 26 -20.2377 2.00000 27 -20.2318 2.00000 28 -20.1960 2.00000 29 -19.9073 2.00000 30 -19.8978 2.00000 31 -19.8814 2.00000 32 -19.8719 2.00000 33 -19.8708 2.00000 34 -19.8584 2.00000 35 -19.8556 2.00000 36 -19.8417 2.00000 37 -19.7957 2.00000 38 -19.7880 2.00000 39 -19.7495 2.00000 40 -19.7436 2.00000 41 -10.1317 2.00000 42 -10.0832 2.00000 43 -10.0540 2.00000 44 -9.9971 2.00000 45 -8.9384 2.00000 46 -8.9194 2.00000 47 -8.8348 2.00000 48 -8.8186 2.00000 49 -8.8120 2.00000 50 -8.7516 2.00000 51 -8.7014 2.00000 52 -8.6788 2.00000 53 -8.6511 2.00000 54 -8.6442 2.00000 55 -8.5984 2.00000 56 -8.5898 2.00000 57 -8.5377 2.00000 58 -8.5178 2.00000 59 -8.4948 2.00000 60 -8.4674 2.00000 61 -8.4369 2.00000 62 -8.4326 2.00000 63 -8.3644 2.00000 64 -8.2902 2.00000 65 -8.2279 2.00000 66 -8.1688 2.00000 67 -8.1574 2.00000 68 -8.1067 2.00000 69 -7.2026 2.00000 70 -7.2012 2.00000 71 -7.1163 2.00000 72 -7.1027 2.00000 73 -7.0150 2.00000 74 -7.0038 2.00000 75 -6.9617 2.00000 76 -6.9394 2.00000 77 -6.8427 2.00000 78 -6.8235 2.00000 79 -6.7642 2.00000 80 -6.7598 2.00000 81 -6.5396 2.00000 82 -6.5372 2.00000 83 -6.3656 2.00000 84 -6.3550 2.00000 85 -5.7304 2.00000 86 -5.7241 2.00000 87 -5.5857 2.00000 88 -5.4694 2.00000 89 -5.4217 2.00000 90 -5.4050 2.00000 91 -5.2928 2.00000 92 -5.2745 2.00000 93 -5.2265 2.00000 94 -5.1504 2.00000 95 -5.0372 2.00000 96 -5.0130 2.00000 97 -5.0014 2.00000 98 -4.9555 2.00000 99 -4.9118 2.00000 100 -4.8905 2.00000 101 -4.8267 2.00000 102 -4.7896 2.00000 103 -4.7636 2.00000 104 -4.7437 2.00000 105 -4.0878 2.00000 106 -4.0620 2.00000 107 -4.0204 2.00000 108 -3.9925 2.00000 109 -3.9644 2.00000 110 -3.9180 2.00000 111 -3.9001 2.00000 112 -3.8778 2.00000 113 -3.8037 2.00000 114 -3.7317 2.00000 115 -3.7007 2.00000 116 -3.6866 2.00000 117 -3.6765 2.00000 118 -3.6501 2.00000 119 -3.6118 2.00000 120 -3.5854 2.00000 121 -3.5434 2.00000 122 -3.5219 2.00000 123 -3.4985 2.00000 124 -3.4898 2.00000 125 -3.4703 2.00000 126 -3.4668 2.00000 127 -3.2379 2.00000 128 -3.2294 2.00000 129 -3.1042 2.00000 130 -3.1006 2.00000 131 -2.8868 2.00000 132 -2.8717 2.00000 133 -2.8434 2.00000 134 -2.7766 2.00000 135 -2.7315 2.00000 136 -2.7036 2.00000 137 -2.6746 2.00000 138 -2.6567 2.00000 139 -2.6181 2.00000 140 -2.5880 2.00000 141 -2.5358 2.00000 142 -2.5101 2.00000 143 -2.5001 2.00000 144 -2.4702 2.00000 145 -2.3315 2.00000 146 -2.2977 2.00000 147 -2.1805 2.00000 148 -2.0518 2.00000 149 -1.8419 2.00000 150 -1.8350 2.00000 151 -1.8085 2.00000 152 -1.8009 2.00000 153 -1.7820 2.00000 154 -1.7742 2.00000 155 -1.7695 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----------------------------------------------------------------------------------------------- -.114E-10 -.136E-10 -.192E-10 -.128E-12 -.355E-12 -.355E-12 -.174E-13 0.000E+00 0.266E-14 0.791E-12 0.209E-11 0.312E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.89635 -0.00000 12.18537 0.000000 -0.000000 -0.000000 4.13796 3.21659 6.08941 0.000000 -0.003552 -0.000000 7.32775 0.42972 18.27150 0.000000 0.003552 -0.000000 8.38321 3.26140 2.99192 -0.200963 -0.155707 0.313395 10.06500 3.26140 9.18034 0.200963 -0.155707 -0.313395 3.08251 0.38491 21.36899 0.200963 0.155707 -0.313395 1.40072 0.38491 15.18056 -0.200963 0.155707 0.313395 2.29421 0.67516 3.32051 -0.183375 0.332944 -0.020152 5.98171 0.67516 8.85831 0.183375 0.332944 0.020152 9.17150 2.97115 21.04040 0.183375 -0.332944 0.020152 5.48400 2.97115 15.50260 -0.183375 -0.332944 -0.020152 9.41197 3.21055 4.05492 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2.03583 18.70636 -0.032203 0.120045 -0.029730 2.79816 2.39071 3.89555 0.010572 0.064313 -0.052997 5.47777 2.39071 8.28327 -0.010572 0.064313 0.052997 -1.50472 1.25559 20.47191 -0.010572 -0.064313 0.052997 5.98795 1.25559 16.07764 0.010572 -0.064313 -0.052997 7.93494 0.35226 3.81162 0.015396 0.079459 -0.111137 0.34099 0.35226 8.36719 -0.015396 0.079459 0.111137 3.53078 3.29404 20.54928 -0.015396 -0.079459 0.111137 11.12473 3.29404 15.99371 0.015396 -0.079459 -0.111137 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.7447137749 eV energy without entropy= -505.7447137749 energy(sigma->0) = -505.74471377 d Force = 0.9960754E-02[-0.261E-02, 0.225E-01] d Energy = 0.1438447E-01-0.442E-02 d Force =-0.6078790E+01[-0.617E+01,-0.599E+01] d Ewald =-0.4361654E+01-0.172E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3556727E-01 (-0.2032461E+00) number of electron 319.9999977 magnetization augmentation part 24.4917229 magnetization free energy = -0.505780307887E+03 energy without entropy= -0.505780307887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1820652E-02 (-0.4148798E-02) number of electron 319.9999977 magnetization augmentation part 24.5006726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0166 1.0166 free energy = -0.505782128539E+03 energy without entropy= -0.505782128539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.7982984E-03 (-0.1288375E-03) number of electron 319.9999977 magnetization augmentation part 24.5025305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 1.0677 1.7228 free energy = -0.505781330240E+03 energy without entropy= -0.505781330240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2236317E-03 (-0.6271798E-04) number of electron 319.9999977 magnetization augmentation part 24.5018638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 2.3379 0.9626 0.9626 free energy = -0.505781106609E+03 energy without entropy= -0.505781106609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3356559E-05 (-0.8963915E-05) number of electron 319.9999977 magnetization augmentation part 24.5018638 magnetization free energy = -0.505781103252E+03 energy without entropy= -0.505781103252E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4303 2 -39.4303 3 -39.7344 4 -39.7344 5 -95.7398 6 -95.7398 7 -95.7398 8 -95.7398 9 -75.3985 10 -75.3984 11 -75.3985 12 -75.3984 13 -75.3450 14 -75.3450 15 -75.3450 16 -75.3450 17 -75.4082 18 -75.4082 19 -75.4082 20 -75.4082 21 -75.3589 22 -75.3589 23 -75.3589 24 -75.3589 25 -75.7094 26 -75.7094 27 -75.7094 28 -75.7094 29 -75.5162 30 -75.5161 31 -75.5162 32 -75.5161 33 -75.8335 34 -75.8334 35 -75.8335 36 -75.8334 37 -76.1114 38 -76.1114 39 -76.1114 40 -76.1114 41 -75.8644 42 -75.8644 43 -75.8644 44 -75.8644 45 -75.8734 46 -75.8734 47 -75.8734 48 -75.8734 49 -39.2655 50 -39.2655 51 -39.2655 52 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-.488E+02 -.445E+02 0.880E+00 0.647E+01 0.469E+01 -.403E-03 0.381E-03 -.162E-02 ----------------------------------------------------------------------------------------------- 0.247E-10 0.450E-11 0.808E-10 0.515E-13 -.320E-12 0.242E-12 0.477E-14 -.977E-14 -.444E-14 -.189E-11 -.122E-11 -.241E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.90622 -0.00000 12.18891 0.000000 0.000000 0.000000 4.13340 3.21259 6.08712 0.000000 0.021570 0.000000 7.31370 0.43166 18.26869 0.000000 -0.021570 0.000000 8.38182 3.25947 2.98633 -0.179713 -0.108685 0.244516 10.05802 3.25947 9.17322 0.179713 -0.108685 -0.244516 3.06528 0.38479 21.36948 0.179713 0.108685 -0.244516 1.38908 0.38479 15.18259 -0.179713 0.108685 0.244516 2.29238 0.67624 3.31930 -0.156388 0.296329 -0.039923 5.97443 0.67624 8.85493 0.156388 0.296329 0.039923 9.15472 2.96802 21.03651 0.156388 -0.296329 0.039923 5.47267 2.96802 15.50088 -0.156388 -0.296329 -0.039923 9.40958 3.20813 4.05093 0.268237 -0.034723 0.209309 9.03026 3.20813 8.10863 -0.268237 -0.034723 -0.209309 2.03752 0.43613 20.30488 -0.268237 0.034723 -0.209309 2.41684 0.43613 16.24718 0.268237 0.034723 0.209309 9.01150 3.56771 1.66629 0.193425 0.122092 -0.287163 9.42834 3.56771 10.49327 -0.193425 0.122092 0.287163 2.43560 0.07655 22.68952 -0.193425 -0.122092 0.287163 2.01876 0.07655 13.86254 0.193425 -0.122092 -0.287163 7.68281 1.94450 2.88132 -0.088756 -0.258252 -0.132531 10.75702 1.94450 9.27823 0.088756 -0.258252 0.132531 3.76429 1.69975 21.47449 0.088756 0.258252 0.132531 0.69008 1.69975 15.07758 -0.088756 0.258252 -0.132531 10.90926 1.57353 1.11233 -0.103380 0.056107 -0.110525 7.53058 1.57353 11.04723 0.103380 0.056107 0.110525 0.53784 2.07073 23.24348 0.103380 -0.056107 0.110525 3.91652 2.07073 13.30858 -0.103380 -0.056107 -0.110525 5.19407 2.39528 1.64955 -0.001943 0.081913 -0.092257 3.07274 2.39528 10.52468 0.001943 0.081913 0.092257 6.25303 1.24898 22.70626 0.001943 -0.081913 0.092257 8.37436 1.24898 13.83113 -0.001943 -0.081913 -0.092257 8.20238 0.35244 0.51689 -0.014168 0.041930 -0.027069 0.06443 0.35244 11.65734 0.014168 0.041930 0.027069 -1.84179 -0.35244 23.84626 0.014168 -0.041930 0.027069 6.29615 -0.35244 12.70580 -0.014168 -0.041930 -0.027069 7.91389 1.07912 6.79484 0.020290 0.118230 0.193237 10.52595 1.07912 5.36472 -0.020290 0.118230 -0.193237 3.53321 2.56514 17.56097 -0.020290 -0.118230 -0.193237 0.92115 2.56514 18.99109 0.020290 -0.118230 0.193237 2.85008 1.78760 6.86212 -0.093575 0.316179 -0.176620 5.41673 1.78760 5.31212 0.093575 0.316179 0.176620 8.59702 1.85666 17.49369 0.093575 -0.316179 0.176620 6.03037 1.85666 19.04369 -0.093575 -0.316179 -0.176620 13.12777 3.21745 4.38784 -0.055825 -0.112237 -0.072979 5.31207 3.21745 7.77172 0.055825 -0.112237 0.072979 -1.68067 0.42680 19.96797 0.055825 0.112237 0.072979 6.13503 0.42680 16.58409 -0.055825 0.112237 -0.072979 1.27922 1.34462 1.91489 0.048356 0.053654 0.166002 6.98759 1.34462 10.25934 -0.048356 0.053654 -0.166002 -0.00515 2.29963 22.45560 -0.048356 -0.053654 -0.166002 4.45951 2.29963 14.09647 0.048356 -0.053654 0.166002 10.32591 2.34046 1.33221 -0.011001 -0.023799 0.099513 8.11392 2.34046 10.82734 0.011001 -0.023799 -0.099513 1.12119 1.30380 23.02360 0.011001 0.023799 -0.099513 3.33318 1.30380 13.52847 -0.011001 0.023799 0.099513 4.71699 1.53169 1.62169 -0.044427 -0.112049 0.056568 3.54981 1.53169 10.55254 0.044427 -0.112049 -0.056568 6.73011 2.11257 22.73412 0.044427 0.112049 -0.056568 7.89729 2.11257 13.80327 -0.044427 0.112049 0.056568 6.01060 2.26443 2.18130 0.083050 -0.139450 0.083634 2.25621 2.26443 9.99293 -0.083050 -0.139450 -0.083634 5.43650 1.37983 22.17451 -0.083050 0.139450 -0.083634 9.19089 1.37983 14.36288 0.083050 0.139450 0.083634 7.95189 0.98905 1.21970 -0.105300 0.006911 0.101614 0.31492 0.98905 10.95453 0.105300 0.006911 -0.101614 3.49521 2.65521 23.13611 0.105300 -0.006911 -0.101614 11.13218 2.65521 13.40128 -0.105300 -0.006911 0.101614 7.44338 0.20778 -0.08640 -0.092924 0.043506 -0.014754 0.82343 0.20778 12.26064 0.092924 0.043506 0.014754 7.81616 3.43648 0.06438 0.092924 -0.043506 0.014754 10.62367 3.43648 12.09517 -0.092924 -0.043506 -0.014754 7.29000 0.71250 7.47107 -0.001831 0.097277 0.058302 0.97681 0.71250 4.70317 0.001831 0.097277 -0.058302 4.15710 2.93175 16.88474 0.001831 -0.097277 -0.058302 10.47029 2.93175 19.65264 -0.001831 -0.097277 0.058302 8.34819 1.85821 7.24968 -0.088653 -0.072315 -0.002219 10.09164 1.85821 4.90988 0.088653 -0.072315 0.002219 3.09891 1.78605 17.10613 0.088653 0.072315 0.002219 1.35546 1.78605 19.44593 -0.088653 0.072315 -0.002219 3.18920 0.98276 7.30897 0.061685 -0.333113 0.219766 5.07761 0.98276 4.86526 -0.061685 -0.333113 -0.219766 8.25790 2.66150 17.04684 -0.061685 0.333113 -0.219766 6.36949 2.66150 19.49055 0.061685 0.333113 0.219766 1.94800 1.60679 6.52303 -0.015993 -0.106827 -0.030957 6.31881 1.60679 5.65121 0.015993 -0.106827 0.030957 -0.67393 2.03747 17.84746 0.015993 0.106827 0.030957 5.12829 2.03747 18.70460 -0.015993 0.106827 -0.030957 2.79504 2.38993 3.89003 0.007527 0.031528 -0.053674 5.47177 2.38993 8.28421 -0.007527 0.031528 0.053674 -1.52097 1.25433 20.48046 -0.007527 -0.031528 0.053674 5.97533 1.25433 16.07160 0.007527 -0.031528 -0.053674 7.93317 0.35171 3.80328 0.016966 0.077594 -0.095280 0.33363 0.35171 8.37096 -0.016966 0.077594 0.095280 3.51393 3.29255 20.55253 -0.016966 -0.077594 0.095280 11.11347 3.29255 15.98485 0.016966 -0.077594 -0.095280 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.7811032522 eV energy without entropy= -505.7811032522 energy(sigma->0) = -505.78110325 d Force = 0.3362859E-01[ 0.311E-01, 0.362E-01] d Energy = 0.3638948E-01-0.276E-02 d Force = 0.8644284E+01[ 0.861E+01, 0.868E+01] d Ewald = 0.7861501E+01 0.783E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.036389 1 .order -0.036260 -0.039138 -0.033382 (g-gl).g = 0.318E+00 g.g = 0.315E+00 gl.gl = 0.155E+00 g(Force) = 0.302E+00 g(Stress)= 0.130E-01 ortho =-0.807E-03 gamma = 2.05614 trial = 0.12482 opt step = 0.49927 (harmonic = 0.84876) maximal distance =0.01839050 next E = -505.877782 (d E = -0.13307) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6812737E-01 (-0.1825989E+01) number of electron 319.9999975 magnetization augmentation part 24.4468317 magnetization free energy = -0.505849233980E+03 energy without entropy= -0.505849233980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1595181E-01 (-0.3712836E-01) number of electron 319.9999975 magnetization augmentation part 24.4757673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9902 0.9902 free energy = -0.505865185790E+03 energy without entropy= -0.505865185790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.6969010E-02 (-0.1104289E-02) number of electron 319.9999975 magnetization augmentation part 24.4795302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 1.0675 1.7462 free energy = -0.505858216779E+03 energy without entropy= -0.505858216779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2148640E-02 (-0.5775484E-03) number of electron 319.9999975 magnetization augmentation part 24.4772715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4143 2.3395 0.9518 0.9518 free energy = -0.505856068140E+03 energy without entropy= -0.505856068140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1561982E-04 (-0.9716406E-04) number of electron 319.9999975 magnetization augmentation part 24.4772715 magnetization free energy = -0.505856052520E+03 energy without entropy= -0.505856052520E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4496 2 -39.4496 3 -39.7751 4 -39.7751 5 -95.7760 6 -95.7760 7 -95.7760 8 -95.7760 9 -75.4210 10 -75.4210 11 -75.4210 12 -75.4210 13 -75.3900 14 -75.3900 15 -75.3900 16 -75.3900 17 -75.3991 18 -75.3991 19 -75.3991 20 -75.3991 21 -75.4080 22 -75.4080 23 -75.4080 24 -75.4080 25 -75.6815 26 -75.6815 27 -75.6815 28 -75.6815 29 -75.4883 30 -75.4883 31 -75.4883 32 -75.4883 33 -75.8023 34 -75.8023 35 -75.8023 36 -75.8023 37 -76.0812 38 -76.0811 39 -76.0812 40 -76.0811 41 -75.8339 42 -75.8339 43 -75.8339 44 -75.8339 45 -75.8736 46 -75.8736 47 -75.8736 48 -75.8736 49 -39.2134 50 -39.2134 51 -39.2134 52 -39.2134 53 -39.1851 54 -39.1851 55 -39.1851 56 -39.1851 57 -38.9469 58 -38.9469 59 -38.9469 60 -38.9469 61 -39.0793 62 -39.0792 63 -39.0793 64 -39.0792 65 -39.3685 66 -39.3684 67 -39.3685 68 -39.3684 69 -39.4287 70 -39.4287 71 -39.4287 72 -39.4287 73 -39.4986 74 -39.4986 75 -39.4986 76 -39.4986 77 -39.2130 78 -39.2131 79 -39.2130 80 -39.2131 81 -39.2415 82 -39.2415 83 -39.2415 84 -39.2415 85 -39.4514 86 -39.4515 87 -39.4514 88 -39.4515 89 -39.3652 90 -39.3652 91 -39.3652 92 -39.3652 93 -39.3490 94 -39.3490 95 -39.3490 96 -39.3490 E-fermi : -1.4458 XC(G=0): -8.1020 alpha+bet : -6.4512 Fermi energy: -1.4457979339 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1311 2.00000 2 -24.1302 2.00000 3 -24.1294 2.00000 4 -24.1285 2.00000 5 -20.8909 2.00000 6 -20.8886 2.00000 7 -20.6775 2.00000 8 -20.6572 2.00000 9 -20.6322 2.00000 10 -20.6157 2.00000 11 -20.5055 2.00000 12 -20.4976 2.00000 13 -20.4896 2.00000 14 -20.4799 2.00000 15 -20.4500 2.00000 16 -20.4348 2.00000 17 -20.4218 2.00000 18 -20.4160 2.00000 19 -20.4034 2.00000 20 -20.3996 2.00000 21 -20.3339 2.00000 22 -20.3333 2.00000 23 -20.3027 2.00000 24 -20.3023 2.00000 25 -20.1995 2.00000 26 -20.1953 2.00000 27 -20.1338 2.00000 28 -20.1323 2.00000 29 -19.9052 2.00000 30 -19.9040 2.00000 31 -19.8982 2.00000 32 -19.8973 2.00000 33 -19.8781 2.00000 34 -19.8753 2.00000 35 -19.8643 2.00000 36 -19.8635 2.00000 37 -19.8351 2.00000 38 -19.8266 2.00000 39 -19.8123 2.00000 40 -19.8061 2.00000 41 -9.9944 2.00000 42 -9.9602 2.00000 43 -9.9458 2.00000 44 -9.9094 2.00000 45 -8.9381 2.00000 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2.00000 99 -4.9301 2.00000 100 -4.8472 2.00000 101 -4.8071 2.00000 102 -4.7949 2.00000 103 -4.6559 2.00000 104 -4.6437 2.00000 105 -3.9703 2.00000 106 -3.9657 2.00000 107 -3.9307 2.00000 108 -3.9168 2.00000 109 -3.9159 2.00000 110 -3.9120 2.00000 111 -3.8801 2.00000 112 -3.8582 2.00000 113 -3.7815 2.00000 114 -3.7641 2.00000 115 -3.6924 2.00000 116 -3.6459 2.00000 117 -3.5718 2.00000 118 -3.5625 2.00000 119 -3.5599 2.00000 120 -3.5505 2.00000 121 -3.5395 2.00000 122 -3.5318 2.00000 123 -3.5124 2.00000 124 -3.5077 2.00000 125 -3.4609 2.00000 126 -3.4495 2.00000 127 -3.3805 2.00000 128 -3.3759 2.00000 129 -3.1471 2.00000 130 -3.1456 2.00000 131 -2.7826 2.00000 132 -2.7759 2.00000 133 -2.7391 2.00000 134 -2.7348 2.00000 135 -2.7322 2.00000 136 -2.7198 2.00000 137 -2.6296 2.00000 138 -2.5890 2.00000 139 -2.5636 2.00000 140 -2.5449 2.00000 141 -2.5414 2.00000 142 -2.5017 2.00000 143 -2.4173 2.00000 144 -2.4011 2.00000 145 -2.2644 2.00000 146 -2.2480 2.00000 147 -2.1103 2.00000 148 -2.0969 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----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8560525199 eV energy without entropy= -505.8560525199 energy(sigma->0) = -505.85605252 d Force = 0.7050697E-01[ 0.477E-01, 0.933E-01] d Energy = 0.7494927E-01-0.444E-02 d Force = 0.2554480E+02[ 0.253E+02, 0.258E+02] d Ewald = 0.2320616E+02 0.234E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3011072E-01 (-0.7293655E+01) number of electron 320.0000007 magnetization augmentation part 24.3659024 magnetization free energy = -0.505825957421E+03 energy without entropy= -0.505825957421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.6335993E-01 (-0.1492465E+00) number of electron 320.0000007 magnetization augmentation part 24.4286640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 0.9726 free energy = -0.505889317349E+03 energy without entropy= -0.505889317349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2682744E-01 (-0.4190399E-02) number of electron 320.0000007 magnetization augmentation part 24.4312042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 1.0580 1.8022 free energy = -0.505862489911E+03 energy without entropy= -0.505862489911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.8892137E-02 (-0.2350972E-02) number of electron 320.0000007 magnetization augmentation part 24.4252970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.3456 0.9429 0.9429 free energy = -0.505853597774E+03 energy without entropy= -0.505853597774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.5553447E-05 (-0.4052218E-03) number of electron 320.0000007 magnetization augmentation part 24.4261486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 2.4587 1.0443 1.0443 0.9178 free energy = -0.505853603327E+03 energy without entropy= -0.505853603327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.6647773E-05 (-0.4791116E-04) number of electron 320.0000007 magnetization augmentation part 24.4261486 magnetization free energy = -0.505853596679E+03 energy without entropy= -0.505853596679E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4846 2 -39.4846 3 -39.8559 4 -39.8559 5 -95.8411 6 -95.8411 7 -95.8411 8 -95.8411 9 -75.4661 10 -75.4661 11 -75.4661 12 -75.4661 13 -75.4767 14 -75.4767 15 -75.4767 16 -75.4767 17 -75.3868 18 -75.3868 19 -75.3868 20 -75.3868 21 -75.5011 22 -75.5011 23 -75.5011 24 -75.5011 25 -75.6219 26 -75.6218 27 -75.6219 28 -75.6218 29 -75.4280 30 -75.4279 31 -75.4280 32 -75.4279 33 -75.7350 34 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8535966792 eV energy without entropy= -505.8535966792 energy(sigma->0) = -505.85359668 d Force = 0.8205126E-02[-0.790E-01, 0.954E-01] d Energy =-0.2455841E-02 0.107E-01 d Force = 0.4938189E+02[ 0.483E+02, 0.505E+02] d Ewald = 0.4474404E+02 0.464E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1941338E-01 (-0.1948404E+01) number of electron 319.9999987 magnetization augmentation part 24.4863373 magnetization free energy = -0.505873016706E+03 energy without entropy= -0.505873016706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1714116E-01 (-0.3972389E-01) number of electron 319.9999987 magnetization augmentation part 24.4603385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0362 1.0362 free energy = -0.505890157866E+03 energy without entropy= -0.505890157866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8000102E-02 (-0.1360544E-02) number of electron 319.9999987 magnetization augmentation part 24.4512290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3850 1.0619 1.7081 free energy = -0.505882157764E+03 energy without entropy= -0.505882157764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2050566E-02 (-0.5877074E-03) number of electron 319.9999987 magnetization augmentation part 24.4527619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4279 2.3160 0.9838 0.9838 free energy = -0.505880107197E+03 energy without entropy= -0.505880107197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6150016E-04 (-0.8987663E-04) number of electron 319.9999987 magnetization augmentation part 24.4527619 magnetization free energy = -0.505880045697E+03 energy without entropy= -0.505880045697E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4624 2 -39.4624 3 -39.8162 4 -39.8162 5 -95.7988 6 -95.7988 7 -95.7988 8 -95.7988 9 -75.4406 10 -75.4406 11 -75.4406 12 -75.4406 13 -75.4294 14 -75.4294 15 -75.4294 16 -75.4294 17 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0.069915 0.018025 0.048339 3.02125 1.77448 17.08838 0.069915 -0.018025 0.048339 1.26303 1.77448 19.47852 -0.069915 -0.018025 -0.048339 3.15018 0.97226 7.31850 0.043330 -0.158487 0.098525 5.06289 0.97226 4.82876 -0.043330 -0.158487 -0.098525 8.18723 2.65992 17.00730 -0.043330 0.158487 -0.098525 6.27452 2.65992 19.49704 0.043330 0.158487 0.098525 1.91403 1.58512 6.51574 0.081792 -0.026892 -0.039994 6.29904 1.58512 5.63152 -0.081792 -0.026892 0.039994 -0.75408 2.04706 17.87262 -0.081792 0.026892 0.039994 5.03837 2.04706 18.69428 0.081792 0.026892 -0.039994 2.77679 2.38528 3.85748 -0.006250 -0.149823 -0.054964 5.43627 2.38528 8.28977 0.006250 -0.149823 0.054964 -1.61685 1.24689 20.53088 0.006250 0.149823 0.054964 5.90113 1.24689 16.03603 -0.006250 0.149823 -0.054964 7.92285 0.34847 3.75409 0.024645 0.061214 0.002725 0.29022 0.34847 8.39317 -0.024645 0.061214 -0.002725 3.41455 3.28371 20.57171 -0.024645 -0.061214 -0.002725 11.04719 3.28371 15.93263 0.024645 -0.061214 0.002725 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8800456973 eV energy without entropy= -505.8800456973 energy(sigma->0) = -505.88004570 d Force = 0.1687403E-01[-0.716E-02, 0.409E-01] d Energy = 0.2644902E-01-0.957E-02 d Force =-0.2535535E+02[-0.257E+02,-0.251E+02] d Ewald =-0.2293188E+02-0.242E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2466002E-01 (-0.4781482E+00) number of electron 320.0000005 magnetization augmentation part 24.4167635 magnetization free energy = -0.505904767220E+03 energy without entropy= -0.505904767220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5267207E-02 (-0.1127887E-01) number of electron 320.0000006 magnetization augmentation part 24.4387228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2084 1.2084 free energy = -0.505910034427E+03 energy without entropy= -0.505910034427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1821924E-02 (-0.4113911E-03) number of electron 320.0000006 magnetization augmentation part 24.4451060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4125 1.0295 1.7955 free energy = -0.505908212502E+03 energy without entropy= -0.505908212502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2655056E-03 (-0.1125327E-03) number of electron 320.0000006 magnetization augmentation part 24.4422982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 2.1702 1.0537 1.0537 free energy = -0.505907946997E+03 energy without entropy= -0.505907946997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.1110495E-04 (-0.1395579E-04) number of electron 320.0000006 magnetization augmentation part 24.4422982 magnetization free energy = -0.505907935892E+03 energy without entropy= -0.505907935892E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4687 2 -39.4687 3 -39.8139 4 -39.8139 5 -95.8201 6 -95.8201 7 -95.8201 8 -95.8201 9 -75.4664 10 -75.4664 11 -75.4664 12 -75.4664 13 -75.4220 14 -75.4220 15 -75.4220 16 -75.4220 17 -75.4417 18 -75.4417 19 -75.4417 20 -75.4417 21 -75.4447 22 -75.4447 23 -75.4447 24 -75.4447 25 -75.6498 26 -75.6498 27 -75.6498 28 -75.6498 29 -75.4483 30 -75.4483 31 -75.4483 32 -75.4483 33 -75.7580 34 -75.7579 35 -75.7580 36 -75.7579 37 -76.0239 38 -76.0239 39 -76.0239 40 -76.0239 41 -75.7722 42 -75.7722 43 -75.7722 44 -75.7722 45 -75.8559 46 -75.8559 47 -75.8559 48 -75.8559 49 -39.1734 50 -39.1734 51 -39.1734 52 -39.1734 53 -39.1347 54 -39.1347 55 -39.1347 56 -39.1347 57 -38.8671 58 -38.8671 59 -38.8671 60 -38.8671 61 -39.0342 62 -39.0341 63 -39.0342 64 -39.0341 65 -39.3552 66 -39.3552 67 -39.3552 68 -39.3552 69 -39.3442 70 -39.3441 71 -39.3442 72 -39.3441 73 -39.4712 74 -39.4712 75 -39.4712 76 -39.4712 77 -39.1756 78 -39.1757 79 -39.1756 80 -39.1757 81 -39.0955 82 -39.0955 83 -39.0955 84 -39.0955 85 -39.3903 86 -39.3904 87 -39.3903 88 -39.3904 89 -39.3438 90 -39.3439 91 -39.3438 92 -39.3439 93 -39.3376 94 -39.3376 95 -39.3376 96 -39.3376 E-fermi : -1.4655 XC(G=0): -8.1135 alpha+bet : -6.4634 Fermi energy: -1.4655128593 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1127 2.00000 2 -24.1118 2.00000 3 -24.1110 2.00000 4 -24.1100 2.00000 5 -20.8474 2.00000 6 -20.8444 2.00000 7 -20.6481 2.00000 8 -20.6278 2.00000 9 -20.5892 2.00000 10 -20.5722 2.00000 11 -20.4933 2.00000 12 -20.4860 2.00000 13 -20.4709 2.00000 14 -20.4577 2.00000 15 -20.3865 2.00000 16 -20.3767 2.00000 17 -20.3715 2.00000 18 -20.3594 2.00000 19 -20.3431 2.00000 20 -20.3325 2.00000 21 -20.2902 2.00000 22 -20.2888 2.00000 23 -20.2699 2.00000 24 -20.2696 2.00000 25 -20.1623 2.00000 26 -20.1537 2.00000 27 -20.0946 2.00000 28 -20.0913 2.00000 29 -19.9003 2.00000 30 -19.9003 2.00000 31 -19.8990 2.00000 32 -19.8987 2.00000 33 -19.8697 2.00000 34 -19.8670 2.00000 35 -19.8634 2.00000 36 -19.8632 2.00000 37 -19.8330 2.00000 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0.003954 7.92039 0.34861 3.74341 0.018592 0.102515 -0.024417 0.28187 0.34861 8.39432 -0.018592 0.102515 0.024417 3.39565 3.28113 20.56767 -0.018592 -0.102515 0.024417 11.03417 3.28113 15.91677 0.018592 -0.102515 -0.024417 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9079358917 eV energy without entropy= -505.9079358917 energy(sigma->0) = -505.90793589 d Force = 0.2731332E-01[ 0.588E-02, 0.487E-01] d Energy = 0.2789019E-01-0.577E-03 d Force = 0.1001035E+02[ 0.986E+01, 0.102E+02] d Ewald = 0.1122593E+02-0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027890 1 .order -0.028143 -0.048139 -0.008146 (g-gl).g = 0.173E+00 g.g = 0.175E+00 gl.gl = 0.315E+00 g(Force) = 0.169E+00 g(Stress)= 0.553E-02 ortho = 0.415E-02 gamma = 0.55000 trial = 0.27191 opt step = 0.32729 (harmonic = 0.32729) maximal distance =0.00713176 next E = -505.909018 (d E = -0.02897) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.6989437E-03 (-0.1994044E-01) number of electron 320.0000009 magnetization augmentation part 24.4351953 magnetization free energy = -0.505908645940E+03 energy without entropy= -0.505908645940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2501707E-03 (-0.4776906E-03) number of electron 320.0000009 magnetization augmentation part 24.4393866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2366 1.2366 free energy = -0.505908896111E+03 energy without entropy= -0.505908896111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.7958520E-04 (-0.1512319E-04) number of electron 320.0000009 magnetization augmentation part 24.4393866 magnetization free energy = -0.505908816526E+03 energy without entropy= -0.505908816526E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4711 2 -39.4711 3 -39.8109 4 -39.8109 5 -95.8214 6 -95.8214 7 -95.8214 8 -95.8214 9 -75.4697 10 -75.4697 11 -75.4697 12 -75.4697 13 -75.4180 14 -75.4180 15 -75.4180 16 -75.4180 17 -75.4514 18 -75.4514 19 -75.4514 20 -75.4514 21 -75.4422 22 -75.4422 23 -75.4422 24 -75.4422 25 -75.6508 26 -75.6507 27 -75.6508 28 -75.6507 29 -75.4477 30 -75.4477 31 -75.4477 32 -75.4477 33 -75.7581 34 -75.7581 35 -75.7581 36 -75.7581 37 -76.0170 38 -76.0170 39 -76.0170 40 -76.0170 41 -75.7661 42 -75.7661 43 -75.7661 44 -75.7661 45 -75.8524 46 -75.8523 47 -75.8524 48 -75.8523 49 -39.1785 50 -39.1784 51 -39.1785 52 -39.1784 53 -39.1281 54 -39.1281 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0.681E+00 0.643E+01 0.475E+01 0.504E-03 -.693E-03 -.365E-02 ----------------------------------------------------------------------------------------------- 0.979E-10 0.421E-10 -.943E-10 0.195E-13 -.711E-13 -.711E-14 -.209E-13 -.533E-14 0.115E-13 -.150E-10 -.960E-11 0.235E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 -1.97683 -0.00000 12.20881 -0.000000 -0.000000 0.000000 4.10003 3.18559 6.06790 -0.000000 0.150428 0.000000 7.21165 0.44366 18.24020 0.000000 -0.150428 0.000000 8.36961 3.24784 2.94218 -0.064150 -0.062926 0.121238 10.00736 3.24784 9.12060 0.064150 -0.062926 -0.121238 2.94208 0.38141 21.36591 0.064150 0.062926 -0.121238 1.30433 0.38141 15.18750 -0.064150 0.062926 0.121238 2.27897 0.68559 3.30689 0.014588 0.057408 -0.144836 5.92110 0.68559 8.82890 -0.014588 0.057408 0.144836 9.03272 2.94366 21.00120 -0.014588 -0.057408 0.144836 5.39059 2.94366 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13.36035 0.011984 -0.048789 0.136445 7.42415 0.22342 -0.12567 0.057830 -0.002432 0.006799 0.77592 0.22342 12.26147 -0.057830 -0.002432 -0.006799 7.84120 3.40583 0.01616 -0.057830 0.002432 -0.006799 10.53577 3.40583 12.04662 0.057830 0.002432 0.006799 7.24448 0.73385 7.46555 -0.048881 0.005501 0.005477 0.95559 0.73385 4.67025 0.048881 0.005501 -0.005477 4.06721 2.89540 16.84255 0.048881 -0.005501 -0.005477 10.35610 2.89540 19.63784 -0.048881 -0.005501 0.005477 8.30675 1.85787 7.23118 -0.035262 0.077206 -0.024029 10.07022 1.85787 4.83160 0.035262 0.077206 0.024029 3.00494 1.77138 17.07692 0.035262 -0.077206 0.024029 1.24147 1.77138 19.47649 -0.035262 -0.077206 -0.024029 3.14170 0.96720 7.31924 -0.032761 0.065065 -0.038671 5.05837 0.96720 4.81655 0.032761 0.065065 0.038671 8.16999 2.66205 16.98885 0.032761 -0.065065 0.038671 6.25332 2.66205 19.49154 -0.032761 -0.065065 -0.038671 1.90749 1.57941 6.51041 -0.033250 -0.031819 -0.089631 6.29258 1.57941 5.62538 0.033250 -0.031819 0.089631 -0.77270 2.04984 17.87069 0.033250 0.031819 0.089631 5.01911 2.04984 18.68271 -0.033250 0.031819 -0.089631 2.77225 2.38180 3.84713 0.009807 -0.055224 0.016388 5.42782 2.38180 8.28866 -0.009807 -0.055224 -0.016388 -1.63746 1.24745 20.53397 -0.009807 0.055224 -0.016388 5.88387 1.24745 16.01943 0.009807 0.055224 0.016388 7.91989 0.34864 3.74124 0.017522 0.110063 -0.029157 0.28018 0.34864 8.39455 -0.017522 0.110063 0.029157 3.39179 3.28061 20.56685 -0.017522 -0.110063 0.029157 11.03151 3.28061 15.91354 0.017522 -0.110063 -0.029157 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9088165259 eV energy without entropy= -505.9088165259 energy(sigma->0) = -505.90881653 d Force = 0.3616473E-03[-0.473E-03, 0.120E-02] d Energy = 0.8806342E-03-0.519E-03 d Force = 0.2004458E+01[ 0.200E+01, 0.201E+01] d Ewald = 0.2253643E+01-0.249E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1809158E-01 (-0.1542837E+00) number of electron 320.0000018 magnetization augmentation part 24.4221678 magnetization free energy = -0.505926987691E+03 energy without entropy= -0.505926987691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2544720E-03 (-0.2972184E-02) number of electron 320.0000018 magnetization augmentation part 24.4438096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2173 1.2173 free energy = -0.505926733219E+03 energy without entropy= -0.505926733219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4662811E-03 (-0.2148010E-03) number of electron 320.0000018 magnetization augmentation part 24.4532902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 1.0735 1.6668 free energy = -0.505926266938E+03 energy without entropy= -0.505926266938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6629022E-04 (-0.2874635E-04) number of electron 320.0000018 magnetization augmentation part 24.4532902 magnetization free energy = -0.505926200648E+03 energy without entropy= -0.505926200648E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4653 2 -39.4653 3 -39.8047 4 -39.8047 5 -95.8194 6 -95.8194 7 -95.8194 8 -95.8194 9 -75.4732 10 -75.4732 11 -75.4732 12 -75.4732 13 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0.000000 -1.98190 -0.00000 12.20510 0.000000 0.000000 0.000000 4.09594 3.18568 6.06369 -0.000000 0.128021 0.000000 7.20093 0.44170 18.22993 0.000000 -0.128021 0.000000 8.36461 3.24611 2.93819 -0.034850 -0.061045 0.099663 10.00104 3.24611 9.11147 0.034850 -0.061045 -0.099663 2.93225 0.38127 21.35543 0.034850 0.061045 -0.099663 1.29582 0.38127 15.18215 -0.034850 0.061045 0.099663 2.27724 0.68723 3.30188 -0.015194 0.048188 -0.099965 5.91464 0.68723 8.82550 0.015194 0.048188 0.099965 9.01962 2.94014 20.99174 0.015194 -0.048188 0.099965 5.38223 2.94014 15.46812 -0.015194 -0.048188 -0.099965 9.38931 3.18756 4.01446 -0.001003 -0.002631 -0.089650 8.97633 3.18756 8.03519 0.001003 -0.002631 0.089650 1.90755 0.43982 20.27916 0.001003 0.002631 0.089650 2.32053 0.43982 16.25843 -0.001003 0.002631 -0.089650 9.00877 3.56201 1.61718 0.015603 0.004845 0.077978 9.35687 3.56201 10.43247 -0.015603 0.004845 -0.077978 2.28809 0.06537 22.67644 -0.015603 -0.004845 -0.077978 1.93999 0.06537 13.86115 0.015603 -0.004845 0.077978 7.66568 1.92698 2.81677 0.028885 0.014913 -0.022657 10.69997 1.92698 9.23289 -0.028885 0.014913 0.022657 3.63118 1.70039 21.47685 -0.028885 -0.014913 0.022657 0.59689 1.70039 15.06073 0.028885 -0.014913 -0.022657 10.90186 1.58207 1.05483 -0.074338 0.028375 -0.008170 7.46379 1.58207 10.99482 0.074338 0.028375 0.008170 0.39500 2.04531 23.23879 0.074338 -0.028375 0.008170 3.83307 2.04531 13.29879 -0.074338 -0.028375 -0.008170 5.19379 2.37041 1.61601 -0.008180 -0.052258 -0.017940 2.99808 2.37041 10.51137 0.008180 -0.052258 0.017940 6.10307 1.25696 22.67761 0.008180 0.052258 0.017940 8.29878 1.25696 13.78225 -0.008180 0.052258 -0.017940 8.18575 0.36931 0.46802 -0.065001 -0.017582 -0.118789 0.00612 0.36931 11.65936 0.065001 -0.017582 0.118789 -1.97578 -0.36931 23.86446 0.065001 0.017582 0.118789 6.20385 -0.36931 12.67312 -0.065001 0.017582 -0.118789 7.84701 1.09382 6.77037 0.133049 -0.135442 0.034390 10.51864 1.09382 5.27929 -0.133049 -0.135442 -0.034390 3.44985 2.53356 17.52325 -0.133049 0.135442 -0.034390 0.77822 2.53356 19.01433 0.133049 0.135442 0.034390 2.80416 1.77221 6.84327 0.019691 -0.061929 0.065826 5.38771 1.77221 5.28410 -0.019691 -0.061929 -0.065826 8.49270 1.85517 17.45034 -0.019691 0.061929 -0.065826 5.90915 1.85517 19.00951 0.019691 0.061929 0.065826 13.08354 3.19978 4.29382 0.008299 -0.018585 -0.069416 5.28211 3.19978 7.75584 -0.008299 -0.018585 0.069416 -1.78667 0.42759 19.99980 -0.008299 0.018585 0.069416 6.01475 0.42759 16.53778 0.008299 0.018585 -0.069416 1.26939 1.35065 1.92479 -0.007137 0.048006 0.035142 6.92248 1.35065 10.20259 0.007137 0.048006 -0.035142 -0.14631 2.27673 22.44656 0.007137 -0.048006 -0.035142 4.37438 2.27673 14.09103 -0.007137 -0.048006 0.035142 10.30141 2.33376 1.28863 0.021097 -0.054017 0.037890 8.06424 2.33376 10.76102 -0.021097 -0.054017 -0.037890 0.99545 1.29362 23.00499 -0.021097 0.054017 -0.037890 3.23262 1.29362 13.53260 0.021097 0.054017 0.037890 4.69721 1.51202 1.60544 0.016608 0.035716 0.004587 3.49467 1.51202 10.52194 -0.016608 0.035716 -0.004587 6.59965 2.11536 22.68818 -0.016608 -0.035716 -0.004587 7.80220 2.11536 13.77168 0.016608 -0.035716 0.004587 6.00514 2.22446 2.15710 0.007021 -0.051474 -0.016956 2.18674 2.22446 9.97028 -0.007021 -0.051474 0.016956 5.29173 1.40292 22.13652 -0.007021 0.051474 0.016956 9.11012 1.40292 14.32334 0.007021 0.051474 -0.016956 7.91067 0.97803 1.18625 0.013596 0.035644 0.112444 0.28120 0.97803 10.94113 -0.013596 0.035644 -0.112444 3.38619 2.64935 23.10737 -0.013596 -0.035644 -0.112444 11.01566 2.64935 13.35249 0.013596 -0.035644 0.112444 7.42027 0.22417 -0.12961 0.013088 -0.005330 -0.019965 0.77160 0.22417 12.25699 -0.013088 -0.005330 0.019965 7.84039 3.40321 0.01303 -0.013088 0.005330 0.019965 10.52526 3.40321 12.03663 0.013088 0.005330 -0.019965 7.23768 0.73536 7.46136 -0.057620 -0.009164 0.021594 0.95419 0.73536 4.66602 0.057620 -0.009164 -0.021594 4.05918 2.89201 16.83226 0.057620 0.009164 -0.021594 10.34267 2.89201 19.62760 -0.057620 0.009164 0.021594 8.29983 1.85853 7.22564 -0.025044 0.084315 -0.017392 10.06581 1.85853 4.82402 0.025044 0.084315 0.017392 2.99703 1.76885 17.06798 0.025044 -0.084315 0.017392 1.23105 1.76885 19.46960 -0.025044 -0.084315 -0.017392 3.13661 0.96613 7.31644 -0.020176 0.033506 -0.024547 5.05526 0.96613 4.81093 0.020176 0.033506 0.024547 8.16025 2.66124 16.97718 0.020176 -0.033506 0.024547 6.24160 2.66124 19.48268 -0.020176 -0.033506 -0.024547 1.90351 1.57665 6.50524 -0.018560 -0.029262 -0.081638 6.28836 1.57665 5.62214 0.018560 -0.029262 0.081638 -0.78042 2.05073 17.86610 0.018560 0.029262 0.081638 5.00850 2.05073 18.67148 -0.018560 0.029262 -0.081638 2.76959 2.37929 3.84239 0.011193 -0.031232 0.018489 5.42228 2.37929 8.28499 -0.011193 -0.031232 -0.018489 -1.64650 1.24809 20.52896 -0.011193 0.031232 -0.018489 5.87458 1.24809 16.00863 0.011193 0.031232 0.018489 7.91640 0.35012 3.73446 0.013141 0.099261 -0.035912 0.27547 0.35012 8.39292 -0.013141 0.099261 0.035912 3.38046 3.27726 20.55916 -0.013141 -0.099261 0.035912 11.02139 3.27726 15.90070 0.013141 -0.099261 -0.035912 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9262006481 eV energy without entropy= -505.9262006481 energy(sigma->0) = -505.92620065 d Force = 0.1475907E-01[ 0.124E-01, 0.171E-01] d Energy = 0.1738412E-01-0.263E-02 d Force =-0.1551880E+01[-0.156E+01,-0.155E+01] d Ewald = 0.1547007E+01-0.310E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017384 1 .order -0.017382 -0.020144 -0.014620 (g-gl).g = 0.687E-01 g.g = 0.701E-01 gl.gl = 0.175E+00 g(Force) = 0.638E-01 g(Stress)= 0.636E-02 ortho = 0.272E-02 gamma = 0.39288 trial = 0.28298 opt step = 1.03189 (harmonic = 1.03189) maximal distance =0.01478210 next E = -505.945544 (d E = -0.03673) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2578683E-01 (-0.1083109E+01) number of electron 320.0000038 magnetization augmentation part 24.4011528 magnetization free energy = -0.505952053767E+03 energy without entropy= -0.505952053767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2317802E-02 (-0.2109829E-01) number of electron 320.0000038 magnetization augmentation part 24.4597156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 1.2187 free energy = -0.505949735966E+03 energy without entropy= -0.505949735966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3200030E-02 (-0.1496272E-02) number of electron 320.0000038 magnetization augmentation part 24.4837860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 1.0756 1.6656 free energy = -0.505946535936E+03 energy without entropy= -0.505946535936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.4692451E-03 (-0.2115723E-03) number of electron 320.0000038 magnetization augmentation part 24.4734160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 2.2287 0.9946 0.9946 free energy = -0.505946066691E+03 energy without entropy= -0.505946066691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2012938E-04 (-0.2710637E-04) number of electron 320.0000038 magnetization augmentation part 24.4734160 magnetization free energy = -0.505946046561E+03 energy without entropy= -0.505946046561E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4419 2 -39.4419 3 -39.7970 4 -39.7970 5 -95.8126 6 -95.8126 7 -95.8126 8 -95.8126 9 -75.4896 10 -75.4895 11 -75.4896 12 -75.4895 13 -75.4157 14 -75.4157 15 -75.4157 16 -75.4157 17 -75.4061 18 -75.4061 19 -75.4061 20 -75.4061 21 -75.4590 22 -75.4590 23 -75.4590 24 -75.4590 25 -75.6203 26 -75.6203 27 -75.6203 28 -75.6203 29 -75.4128 30 -75.4128 31 -75.4128 32 -75.4128 33 -75.7020 34 -75.7020 35 -75.7020 36 -75.7020 37 -76.0079 38 -76.0079 39 -76.0079 40 -76.0079 41 -75.7304 42 -75.7304 43 -75.7304 44 -75.7304 45 -75.8099 46 -75.8099 47 -75.8099 48 -75.8099 49 -39.1694 50 -39.1694 51 -39.1694 52 -39.1694 53 -39.0926 54 -39.0926 55 -39.0926 56 -39.0926 57 -38.8398 58 -38.8398 59 -38.8398 60 -38.8398 61 -38.9954 62 -38.9954 63 -38.9954 64 -38.9954 65 -39.2956 66 -39.2955 67 -39.2956 68 -39.2955 69 -39.3364 70 -39.3363 71 -39.3364 72 -39.3363 73 -39.4833 74 -39.4833 75 -39.4833 76 -39.4833 77 -39.1628 78 -39.1628 79 -39.1628 80 -39.1628 81 -39.0804 82 -39.0804 83 -39.0804 84 -39.0804 85 -39.3423 86 -39.3423 87 -39.3423 88 -39.3423 89 -39.2847 90 -39.2847 91 -39.2847 92 -39.2847 93 -39.2970 94 -39.2969 95 -39.2970 96 -39.2969 E-fermi : -1.4563 XC(G=0): -8.1309 alpha+bet : -6.4931 Fermi energy: -1.4562703615 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1738 2.00000 2 -24.1729 2.00000 3 -24.1721 2.00000 4 -24.1711 2.00000 5 -20.8358 2.00000 6 -20.8325 2.00000 7 -20.6462 2.00000 8 -20.6314 2.00000 9 -20.5562 2.00000 10 -20.5459 2.00000 11 -20.4462 2.00000 12 -20.4366 2.00000 13 -20.4338 2.00000 14 -20.4193 2.00000 15 -20.3657 2.00000 16 -20.3434 2.00000 17 -20.3339 2.00000 18 -20.3303 2.00000 19 -20.3221 2.00000 20 -20.3048 2.00000 21 -20.2683 2.00000 22 -20.2641 2.00000 23 -20.2596 2.00000 24 -20.2589 2.00000 25 -20.1509 2.00000 26 -20.1389 2.00000 27 -20.0792 2.00000 28 -20.0749 2.00000 29 -19.9408 2.00000 30 -19.9401 2.00000 31 -19.9317 2.00000 32 -19.9310 2.00000 33 -19.8863 2.00000 34 -19.8849 2.00000 35 -19.8811 2.00000 36 -19.8810 2.00000 37 -19.8385 2.00000 38 -19.8230 2.00000 39 -19.8145 2.00000 40 -19.8024 2.00000 41 -10.0573 2.00000 42 -10.0236 2.00000 43 -10.0079 2.00000 44 -9.9721 2.00000 45 -8.9017 2.00000 46 -8.8917 2.00000 47 -8.8134 2.00000 48 -8.8052 2.00000 49 -8.7663 2.00000 50 -8.7469 2.00000 51 -8.7028 2.00000 52 -8.6709 2.00000 53 -8.5820 2.00000 54 -8.5666 2.00000 55 -8.5480 2.00000 56 -8.5438 2.00000 57 -8.5209 2.00000 58 -8.5124 2.00000 59 -8.4292 2.00000 60 -8.3909 2.00000 61 -8.2640 2.00000 62 -8.2622 2.00000 63 -8.2602 2.00000 64 -8.2357 2.00000 65 -8.1098 2.00000 66 -8.1058 2.00000 67 -8.0536 2.00000 68 -8.0420 2.00000 69 -7.3364 2.00000 70 -7.3162 2.00000 71 -7.3005 2.00000 72 -7.2901 2.00000 73 -7.1377 2.00000 74 -7.0765 2.00000 75 -6.9869 2.00000 76 -6.9078 2.00000 77 -6.7913 2.00000 78 -6.7805 2.00000 79 -6.6712 2.00000 80 -6.6616 2.00000 81 -6.2532 2.00000 82 -6.2425 2.00000 83 -6.2206 2.00000 84 -6.2152 2.00000 85 -5.7113 2.00000 86 -5.6928 2.00000 87 -5.5542 2.00000 88 -5.5338 2.00000 89 -5.3613 2.00000 90 -5.3606 2.00000 91 -5.1858 2.00000 92 -5.1435 2.00000 93 -5.1073 2.00000 94 -5.0836 2.00000 95 -4.9980 2.00000 96 -4.9536 2.00000 97 -4.9502 2.00000 98 -4.9433 2.00000 99 -4.9002 2.00000 100 -4.8181 2.00000 101 -4.7631 2.00000 102 -4.7477 2.00000 103 -4.6314 2.00000 104 -4.6160 2.00000 105 -3.9742 2.00000 106 -3.9675 2.00000 107 -3.9354 2.00000 108 -3.9309 2.00000 109 -3.9139 2.00000 110 -3.9101 2.00000 111 -3.8864 2.00000 112 -3.8637 2.00000 113 -3.7834 2.00000 114 -3.7638 2.00000 115 -3.6902 2.00000 116 -3.6444 2.00000 117 -3.5929 2.00000 118 -3.5836 2.00000 119 -3.5790 2.00000 120 -3.5783 2.00000 121 -3.5427 2.00000 122 -3.5328 2.00000 123 -3.5258 2.00000 124 -3.5219 2.00000 125 -3.4033 2.00000 126 -3.3939 2.00000 127 -3.3314 2.00000 128 -3.3278 2.00000 129 -3.0709 2.00000 130 -3.0698 2.00000 131 -2.7006 2.00000 132 -2.6982 2.00000 133 -2.6869 2.00000 134 -2.6789 2.00000 135 -2.6601 2.00000 136 -2.6493 2.00000 137 -2.5697 2.00000 138 -2.5218 2.00000 139 -2.5057 2.00000 140 -2.4776 2.00000 141 -2.4631 2.00000 142 -2.4258 2.00000 143 -2.3391 2.00000 144 -2.3174 2.00000 145 -2.1759 2.00000 146 -2.1643 2.00000 147 -2.0545 2.00000 148 -2.0385 2.00000 149 -1.8728 2.00000 150 -1.8723 2.00000 151 -1.8598 2.00000 152 -1.8595 2.00000 153 -1.8405 2.00000 154 -1.8366 2.00000 155 -1.8335 2.00000 156 -1.8310 2.00000 157 -1.7856 2.00000 158 -1.7472 2.00000 159 -1.7145 2.00000 160 -1.6841 2.00000 161 3.4934 0.00000 162 3.9007 0.00000 163 3.9605 0.00000 164 4.7910 0.00000 165 5.2458 0.00000 166 6.0032 0.00000 167 6.3829 0.00000 168 6.6026 0.00000 169 6.6455 0.00000 170 6.8050 0.00000 171 6.8133 0.00000 172 6.9223 0.00000 173 6.9246 0.00000 174 7.0085 0.00000 175 7.0868 0.00000 176 7.1009 0.00000 177 7.1901 0.00000 178 7.2262 0.00000 179 7.3212 0.00000 180 7.5144 0.00000 181 7.5758 0.00000 182 7.5962 0.00000 183 7.6669 0.00000 184 7.6860 0.00000 185 7.7951 0.00000 186 7.8006 0.00000 187 7.8228 0.00000 188 8.0148 0.00000 189 8.1033 0.00000 190 8.1569 0.00000 191 8.2468 0.00000 192 8.2586 0.00000 193 8.3581 0.00000 194 8.3674 0.00000 195 8.5368 0.00000 196 8.5406 0.00000 197 8.6070 0.00000 198 8.6951 0.00000 199 8.7160 0.00000 200 8.7567 0.00000 201 8.8454 0.00000 202 8.8949 0.00000 203 8.9520 0.00000 204 9.0806 0.00000 205 9.0864 0.00000 206 9.1344 0.00000 207 9.1407 0.00000 208 9.2039 0.00000 209 9.3325 0.00000 210 9.3637 0.00000 211 9.3765 0.00000 212 9.3996 0.00000 213 9.6532 0.00000 214 9.7582 0.00000 215 9.8068 0.00000 216 9.8437 0.00000 217 9.8892 0.00000 218 9.9596 0.00000 219 9.9648 0.00000 220 10.0662 0.00000 221 10.1012 0.00000 222 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-0.022291 0.058859 -0.80086 2.05306 17.85393 -0.023427 0.022291 0.058859 4.98042 2.05306 18.64178 0.023427 0.022291 -0.058859 2.76257 2.37265 3.82983 0.015231 0.032239 0.022901 5.40762 2.37265 8.27528 -0.015231 0.032239 -0.022901 -1.67045 1.24977 20.51567 -0.015231 -0.032239 -0.022901 5.85001 1.24977 15.98004 0.015231 -0.032239 0.022901 7.90718 0.35402 3.71652 0.001931 0.069201 -0.053601 0.26301 0.35402 8.38859 -0.001931 0.069201 0.053601 3.35045 3.26840 20.53880 -0.001931 -0.069201 0.053601 10.99461 3.26840 15.86673 0.001931 -0.069201 -0.053601 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9460465614 eV energy without entropy= -505.9460465614 energy(sigma->0) = -505.94604656 d Force = 0.1706529E-01[ 0.125E-02, 0.329E-01] d Energy = 0.1984591E-01-0.278E-02 d Force =-0.4180613E+01[-0.423E+01,-0.413E+01] d Ewald = 0.4024123E+01-0.820E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1013165E-01 (-0.2142037E+00) number of electron 320.0000042 magnetization augmentation part 24.4420265 magnetization free energy = -0.505956198345E+03 energy without entropy= -0.505956198345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1075256E-02 (-0.4845330E-02) number of electron 320.0000042 magnetization augmentation part 24.4600890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 1.1221 free energy = -0.505957273601E+03 energy without entropy= -0.505957273601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.9265730E-03 (-0.2353929E-03) number of electron 320.0000042 magnetization augmentation part 24.4643300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 1.0905 1.5403 free energy = -0.505956347028E+03 energy without entropy= -0.505956347028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1524519E-03 (-0.5403397E-04) number of electron 320.0000042 magnetization augmentation part 24.4614958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 2.3190 1.0236 1.0236 free energy = -0.505956194576E+03 energy without entropy= -0.505956194576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1035904E-04 (-0.1033623E-04) number of electron 320.0000042 magnetization augmentation part 24.4614958 magnetization free energy = -0.505956184217E+03 energy without entropy= -0.505956184217E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4285 2 -39.4285 3 -39.7883 4 -39.7883 5 -95.8273 6 -95.8273 7 -95.8273 8 -95.8273 9 -75.4956 10 -75.4955 11 -75.4956 12 -75.4955 13 -75.4466 14 -75.4466 15 -75.4466 16 -75.4466 17 -75.3928 18 -75.3927 19 -75.3928 20 -75.3927 21 -75.4834 22 -75.4834 23 -75.4834 24 -75.4834 25 -75.6039 26 -75.6039 27 -75.6039 28 -75.6039 29 -75.3979 30 -75.3979 31 -75.3979 32 -75.3979 33 -75.6752 34 -75.6752 35 -75.6752 36 -75.6752 37 -75.9983 38 -75.9983 39 -75.9983 40 -75.9983 41 -75.7209 42 -75.7209 43 -75.7209 44 -75.7209 45 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0.027813 5.89288 0.69379 8.81620 0.032004 -0.055589 -0.027813 8.97317 2.92663 20.96555 0.032004 0.055589 -0.027813 5.34915 2.92663 15.43474 -0.032004 0.055589 0.027813 9.37526 3.17929 3.99353 -0.002488 -0.006048 0.097600 8.94939 3.17929 8.01256 0.002488 -0.006048 -0.097600 1.86677 0.44113 20.25741 0.002488 0.006048 -0.097600 2.29264 0.44113 16.23838 -0.002488 0.006048 0.097600 8.99789 3.55742 1.61103 0.030811 0.002632 -0.065090 9.32676 3.55742 10.39506 -0.030811 0.002632 0.065090 2.24414 0.06300 22.63991 -0.030811 -0.002632 0.065090 1.91527 0.06300 13.85588 0.030811 -0.002632 -0.065090 7.65403 1.91968 2.79417 -0.040127 -0.010690 0.066000 10.67062 1.91968 9.21192 0.040127 -0.010690 -0.066000 3.58800 1.70074 21.45677 0.040127 0.010690 -0.066000 0.57141 1.70074 15.03902 -0.040127 0.010690 0.066000 10.88405 1.58237 1.03639 0.057203 -0.060684 0.072019 7.44061 1.58237 10.96970 -0.057203 -0.060684 -0.072019 0.35799 2.03806 23.21455 -0.057203 0.060684 -0.072019 3.80143 2.03806 13.28124 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-0.010074 -0.005775 -0.020707 1.88924 1.56613 6.48798 0.005917 -0.026899 -0.061129 6.27250 1.56613 5.61361 -0.005917 -0.026899 0.061129 -0.81012 2.05429 17.85846 -0.005917 0.026899 0.061129 4.96953 2.05429 18.63733 0.005917 0.026899 -0.061129 2.76016 2.37076 3.82715 0.006242 -0.007976 -0.020963 5.40158 2.37076 8.27444 -0.006242 -0.007976 0.020963 -1.68104 1.24967 20.51929 -0.006242 0.007976 0.020963 5.84045 1.24967 15.97650 0.006242 0.007976 -0.020963 7.90392 0.35689 3.70987 0.005956 -0.028069 0.001830 0.25783 0.35689 8.39173 -0.005956 -0.028069 -0.001830 3.33812 3.26354 20.54108 -0.005956 0.028069 -0.001830 10.98421 3.26354 15.85921 0.005956 0.028069 0.001830 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9561842166 eV energy without entropy= -505.9561842166 energy(sigma->0) = -505.95618422 d Force = 0.9392233E-02[ 0.386E-03, 0.184E-01] d Energy = 0.1013766E-01-0.745E-03 d Force = 0.9990369E+01[ 0.996E+01, 0.100E+02] d Ewald = 0.1127049E+02-0.128E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010138 1 .order -0.009964 -0.018919 -0.001008 (g-gl).g = 0.448E-01 g.g = 0.436E-01 gl.gl = 0.701E-01 g(Force) = 0.414E-01 g(Stress)= 0.213E-02 ortho = 0.221E-03 gamma = 0.63936 trial = 0.43276 opt step = 0.45712 (harmonic = 0.45712) maximal distance =0.00408376 next E = -505.956039 (d E = -0.00999) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2448865E-04 (-0.7001404E-03) number of electron 320.0000042 magnetization augmentation part 24.4602509 magnetization free energy = -0.505956219064E+03 energy without entropy= -0.505956219064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) :-0.4871708E-05 (-0.1597554E-04) number of electron 320.0000042 magnetization augmentation part 24.4602509 magnetization free energy = -0.505956223936E+03 energy without entropy= -0.505956223936E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4266 2 -39.4266 3 -39.7885 4 -39.7885 5 -95.8248 6 -95.8248 7 -95.8248 8 -95.8248 9 -75.4946 10 -75.4946 11 -75.4946 12 -75.4946 13 -75.4470 14 -75.4470 15 -75.4470 16 -75.4470 17 -75.3910 18 -75.3910 19 -75.3910 20 -75.3910 21 -75.4832 22 -75.4832 23 -75.4832 24 -75.4832 25 -75.6023 26 -75.6023 27 -75.6023 28 -75.6023 29 -75.3963 30 -75.3963 31 -75.3963 32 -75.3963 33 -75.6726 34 -75.6726 35 -75.6726 36 -75.6726 37 -75.9979 38 -75.9979 39 -75.9979 40 -75.9979 41 -75.7200 42 -75.7200 43 -75.7200 44 -75.7200 45 -75.7954 46 -75.7954 47 -75.7954 48 -75.7954 49 -39.1143 50 -39.1143 51 -39.1143 52 -39.1143 53 -39.1179 54 -39.1179 55 -39.1179 56 -39.1179 57 -38.8261 58 -38.8262 59 -38.8261 60 -38.8262 61 -38.9991 62 -38.9990 63 -38.9991 64 -38.9990 65 -39.2589 66 -39.2589 67 -39.2589 68 -39.2589 69 -39.2678 70 -39.2677 71 -39.2678 72 -39.2677 73 -39.4364 74 -39.4364 75 -39.4364 76 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -2.00150 -0.00000 12.19720 -0.000000 -0.000000 -0.000000 4.08063 3.18739 6.05070 -0.000000 0.032564 -0.000000 7.16052 0.43292 18.20000 -0.000000 -0.032564 -0.000000 8.34744 3.23841 2.92473 0.033946 0.070254 -0.136853 9.97659 3.23841 9.08087 -0.033946 0.070254 0.136853 2.89371 0.38190 21.32597 -0.033946 -0.070254 0.136853 1.26457 0.38190 15.16983 0.033946 -0.070254 -0.136853 2.26865 0.69391 3.28521 -0.029239 -0.058312 0.027880 5.89262 0.69391 8.81619 0.029239 -0.058312 -0.027880 8.97250 2.92640 20.96549 0.029239 0.058312 -0.027880 5.34854 2.92640 15.43451 -0.029239 0.058312 0.027880 9.37506 3.17915 3.99332 -0.001883 -0.006251 0.100116 8.94898 3.17915 8.01228 0.001883 -0.006251 -0.100116 1.86610 0.44116 20.25738 0.001883 0.006251 -0.100116 2.29218 0.44116 16.23842 -0.001883 0.006251 0.100116 8.99782 3.55738 1.61080 0.028833 0.001711 -0.060443 9.32621 3.55738 10.39480 -0.028833 0.001711 0.060443 2.24333 0.06293 22.63990 -0.028833 -0.001711 0.060443 1.91495 0.06293 13.85590 0.028833 -0.001711 -0.060443 7.65382 1.91956 2.79390 -0.039923 -0.011169 0.067097 10.67021 1.91956 9.21170 0.039923 -0.011169 -0.067097 3.58733 1.70075 21.45680 0.039923 0.011169 -0.067097 0.57094 1.70075 15.03900 -0.039923 0.011169 0.067097 10.88369 1.58244 1.03609 0.065240 -0.068160 0.076984 7.44034 1.58244 10.96951 -0.065240 -0.068160 -0.076984 0.35746 2.03787 23.21461 -0.065240 0.068160 -0.076984 3.80081 2.03787 13.28119 0.065240 0.068160 0.076984 5.18826 2.36071 1.60317 0.007702 -0.002905 -0.004751 2.97301 2.36071 10.49822 -0.007702 -0.002905 0.004751 6.05290 1.25960 22.64752 -0.007702 0.002905 0.004751 8.26814 1.25960 13.75247 0.007702 0.002905 -0.004751 8.16956 0.37560 0.45018 -0.045985 0.016918 -0.038972 -0.00829 0.37560 11.65122 0.045985 0.016918 0.038972 -2.00979 -0.37560 23.84842 0.045985 -0.016918 0.038972 6.16806 -0.37560 12.64738 -0.045985 -0.016918 -0.038972 7.83131 1.08578 6.75971 0.049536 -0.064745 0.109275 10.49272 1.08578 5.24588 -0.049536 -0.064745 -0.109275 3.40985 2.53453 17.49098 -0.049536 0.064745 -0.109275 0.74843 2.53453 19.00481 0.049536 0.064745 0.109275 2.78655 1.76486 6.83384 -0.004683 0.001231 0.015889 5.37472 1.76486 5.26756 0.004683 0.001231 -0.015889 8.45461 1.85545 17.41686 0.004683 -0.001231 -0.015889 5.86644 1.85545 18.98313 -0.004683 -0.001231 0.015889 13.05797 3.19345 4.25734 0.026401 0.099587 -0.030002 5.26606 3.19345 7.74826 -0.026401 0.099587 0.030002 -1.81682 0.42686 19.99335 -0.026401 -0.099587 0.030002 5.97509 0.42686 16.50244 0.026401 -0.099587 -0.030002 1.26376 1.35540 1.92687 -0.024824 0.018941 -0.059847 6.89751 1.35540 10.17453 0.024824 0.018941 0.059847 -0.18537 2.26491 22.41963 0.024824 -0.018941 0.059847 4.34364 2.26491 14.07617 -0.024824 -0.018941 -0.059847 10.28412 2.32773 1.27767 -0.090068 0.067790 0.021676 8.03991 2.32773 10.72793 0.090068 0.067790 -0.021676 0.95703 1.29258 22.97303 0.090068 -0.067790 -0.021676 3.20125 1.29258 13.52277 -0.090068 -0.067790 0.021676 4.68708 1.50673 1.59893 -0.034111 -0.020239 -0.015007 3.47418 1.50673 10.50246 0.034111 -0.020239 0.015007 6.55407 2.11358 22.65176 0.034111 0.020239 0.015007 7.76697 2.11358 13.74823 -0.034111 0.020239 -0.015007 5.99681 2.20865 2.14578 0.024785 -0.021853 -0.021494 2.16446 2.20865 9.95562 -0.024785 -0.021853 0.021494 5.24435 1.41166 22.10492 -0.024785 0.021853 0.021494 9.07670 1.41166 14.29508 0.024785 0.021853 -0.021494 7.89425 0.97465 1.18048 0.034091 -0.041444 -0.021952 0.26702 0.97465 10.92092 -0.034091 -0.041444 0.021952 3.34690 2.64566 23.07022 -0.034091 0.041444 0.021952 10.97414 2.64566 13.32978 0.034091 0.041444 -0.021952 7.40398 0.22661 -0.14673 0.012474 0.015951 0.007251 0.75729 0.22661 12.24813 -0.012474 0.015951 -0.007251 7.84017 3.39370 0.00303 -0.012474 -0.015951 -0.007251 10.48386 3.39370 12.00257 0.012474 -0.015951 0.007251 7.21074 0.73985 7.45029 0.020331 -0.008738 -0.038001 0.95052 0.73985 4.65111 -0.020331 -0.008738 0.038001 4.03041 2.88046 16.80041 -0.020331 0.008738 0.038001 10.29063 2.88046 19.59959 0.020331 0.008738 -0.038001 8.27431 1.86309 7.20799 -0.030003 0.011006 -0.045525 10.04973 1.86309 4.79761 0.030003 0.011006 0.045525 2.96685 1.75722 17.04271 0.030003 -0.011006 0.045525 1.19143 1.75722 19.45309 -0.030003 -0.011006 -0.045525 3.11783 0.96103 7.30964 -0.011255 0.008478 -0.022402 5.04344 0.96103 4.79176 0.011255 0.008478 0.022402 8.12332 2.65928 16.94106 0.011255 -0.008478 0.022402 6.19772 2.65928 19.45894 -0.011255 -0.008478 -0.022402 1.88903 1.56595 6.48778 0.004883 -0.027266 -0.061369 6.27224 1.56595 5.61362 -0.004883 -0.027266 0.061369 -0.81064 2.05436 17.85872 -0.004883 0.027266 0.061369 4.96892 2.05436 18.63708 0.004883 0.027266 -0.061369 2.76003 2.37065 3.82700 0.005711 -0.010469 -0.023633 5.40124 2.37065 8.27440 -0.005711 -0.010469 0.023633 -1.68164 1.24966 20.51950 -0.005711 0.010469 0.023633 5.83992 1.24966 15.97630 0.005711 0.010469 -0.023633 7.90373 0.35705 3.70949 0.006081 -0.032907 0.004294 0.25754 0.35705 8.39191 -0.006081 -0.032907 -0.004294 3.33742 3.26326 20.54121 -0.006081 0.032907 -0.004294 10.98362 3.26326 15.85879 0.006081 0.032907 0.004294 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9562239360 eV energy without entropy= -505.9562239360 energy(sigma->0) = -505.95622394 d Force =-0.6531756E-06[-0.231E-04, 0.218E-04] d Energy = 0.3971940E-04-0.404E-04 d Force = 0.5605200E+00[ 0.560E+00, 0.561E+00] d Ewald = 0.6324307E+00-0.719E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8686719E-02 (-0.1765905E+00) number of electron 320.0000044 magnetization augmentation part 24.4394115 magnetization free energy = -0.505964905783E+03 energy without entropy= -0.505964905783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.4360397E-03 (-0.3676160E-02) number of electron 320.0000044 magnetization augmentation part 24.4565457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9426 0.9426 free energy = -0.505965341823E+03 energy without entropy= -0.505965341823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5354455E-03 (-0.1647736E-03) number of electron 320.0000044 magnetization augmentation part 24.4583320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 1.1024 1.5397 free energy = -0.505964806377E+03 energy without entropy= -0.505964806377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1494950E-03 (-0.4987040E-04) number of electron 320.0000044 magnetization augmentation part 24.4563681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.2248 0.9312 0.9312 free energy = -0.505964656883E+03 energy without entropy= -0.505964656883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.7542894E-05 (-0.8328071E-05) number of electron 320.0000044 magnetization augmentation part 24.4563681 magnetization free energy = -0.505964649340E+03 energy without entropy= -0.505964649340E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4224 2 -39.4223 3 -39.7742 4 -39.7742 5 -95.8384 6 -95.8384 7 -95.8384 8 -95.8384 9 -75.4995 10 -75.4995 11 -75.4995 12 -75.4995 13 -75.4431 14 -75.4431 15 -75.4431 16 -75.4431 17 -75.4235 18 -75.4234 19 -75.4235 20 -75.4234 21 -75.4831 22 -75.4831 23 -75.4831 24 -75.4831 25 -75.5974 26 -75.5974 27 -75.5974 28 -75.5974 29 -75.3882 30 -75.3882 31 -75.3882 32 -75.3882 33 -75.6670 34 -75.6670 35 -75.6670 36 -75.6670 37 -75.9880 38 -75.9880 39 -75.9880 40 -75.9880 41 -75.7053 42 -75.7053 43 -75.7053 44 -75.7053 45 -75.7811 46 -75.7811 47 -75.7811 48 -75.7811 49 -39.1284 50 -39.1284 51 -39.1284 52 -39.1284 53 -39.0989 54 -39.0989 55 -39.0989 56 -39.0989 57 -38.8190 58 -38.8190 59 -38.8190 60 -38.8190 61 -38.9969 62 -38.9968 63 -38.9969 64 -38.9968 65 -39.2541 66 -39.2541 67 -39.2541 68 -39.2541 69 -39.2585 70 -39.2585 71 -39.2585 72 -39.2585 73 -39.4287 74 -39.4288 75 -39.4287 76 -39.4288 77 -39.1152 78 -39.1152 79 -39.1152 80 -39.1152 81 -39.0423 82 -39.0423 83 -39.0423 84 -39.0423 85 -39.3296 86 -39.3296 87 -39.3296 88 -39.3296 89 -39.2725 90 -39.2725 91 -39.2725 92 -39.2725 93 -39.2578 94 -39.2578 95 -39.2578 96 -39.2578 E-fermi : -1.4436 XC(G=0): -8.1394 alpha+bet : -6.5031 Fermi energy: -1.4435624434 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1593 2.00000 2 -24.1584 2.00000 3 -24.1575 2.00000 4 -24.1566 2.00000 5 -20.8006 2.00000 6 -20.7968 2.00000 7 -20.6093 2.00000 8 -20.5908 2.00000 9 -20.5206 2.00000 10 -20.5076 2.00000 11 -20.4179 2.00000 12 -20.4074 2.00000 13 -20.4041 2.00000 14 -20.3871 2.00000 15 -20.3469 2.00000 16 -20.3169 2.00000 17 -20.3029 2.00000 18 -20.2948 2.00000 19 -20.2859 2.00000 20 -20.2750 2.00000 21 -20.2392 2.00000 22 -20.2391 2.00000 23 -20.2374 2.00000 24 -20.2326 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178 7.1851 0.00000 179 7.2978 0.00000 180 7.4884 0.00000 181 7.5529 0.00000 182 7.5697 0.00000 183 7.6457 0.00000 184 7.6547 0.00000 185 7.7944 0.00000 186 7.7984 0.00000 187 7.8427 0.00000 188 7.9969 0.00000 189 8.0972 0.00000 190 8.1512 0.00000 191 8.2363 0.00000 192 8.2552 0.00000 193 8.3508 0.00000 194 8.3710 0.00000 195 8.5464 0.00000 196 8.5677 0.00000 197 8.6121 0.00000 198 8.7119 0.00000 199 8.7215 0.00000 200 8.7787 0.00000 201 8.8372 0.00000 202 8.9070 0.00000 203 8.9592 0.00000 204 9.0933 0.00000 205 9.0964 0.00000 206 9.1479 0.00000 207 9.1591 0.00000 208 9.2076 0.00000 209 9.3539 0.00000 210 9.3729 0.00000 211 9.3868 0.00000 212 9.4115 0.00000 213 9.6389 0.00000 214 9.7644 0.00000 215 9.8248 0.00000 216 9.8399 0.00000 217 9.9060 0.00000 218 9.9746 0.00000 219 9.9791 0.00000 220 10.0978 0.00000 221 10.1152 0.00000 222 10.1796 0.00000 223 10.2253 0.00000 224 10.2624 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1546 2.00000 2 -24.1540 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2.05533 18.63398 0.010398 0.025918 -0.052404 2.75811 2.36880 3.82496 0.009046 0.028500 -0.008160 5.39626 2.36880 8.27471 -0.009046 0.028500 0.008160 -1.68888 1.24958 20.52362 -0.009046 -0.028500 0.008160 5.83264 1.24958 15.97438 0.009046 -0.028500 -0.008160 7.90055 0.35810 3.70535 0.002201 0.000433 -0.027446 0.25382 0.35810 8.39432 -0.002201 0.000433 0.027446 3.32835 3.26028 20.54373 -0.002201 -0.000433 0.027446 10.97508 3.26028 15.85477 0.002201 -0.000433 -0.027446 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9646493396 eV energy without entropy= -505.9646493396 energy(sigma->0) = -505.96464934 d Force = 0.7607900E-02[ 0.387E-02, 0.113E-01] d Energy = 0.8425404E-02-0.818E-03 d Force = 0.7905879E+01[ 0.790E+01, 0.791E+01] d Ewald = 0.9486127E+01-0.158E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008425 1 .order -0.008437 -0.012136 -0.004739 (g-gl).g = 0.272E-01 g.g = 0.271E-01 gl.gl = 0.436E-01 g(Force) = 0.265E-01 g(Stress)= 0.639E-03 ortho = 0.933E-03 gamma = 0.62326 trial = 0.43764 opt step = 0.71797 (harmonic = 0.71797) maximal distance =0.00578202 next E = -505.966179 (d E = -0.00996) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1657398E-02 (-0.7266029E-01) number of electron 320.0000045 magnetization augmentation part 24.4429454 magnetization free energy = -0.505966314281E+03 energy without entropy= -0.505966314281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.2592646E-03 (-0.1523613E-02) number of electron 320.0000045 magnetization augmentation part 24.4537814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 0.9464 free energy = -0.505966573545E+03 energy without entropy= -0.505966573545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2160170E-03 (-0.6405746E-04) number of electron 320.0000045 magnetization augmentation part 24.4549517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 1.0838 1.5695 free energy = -0.505966357528E+03 energy without entropy= -0.505966357528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.6270187E-04 (-0.1850827E-04) number of electron 320.0000045 magnetization augmentation part 24.4549517 magnetization free energy = -0.505966294826E+03 energy without entropy= -0.505966294826E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4212 2 -39.4212 3 -39.7637 4 -39.7637 5 -95.8439 6 -95.8439 7 -95.8439 8 -95.8439 9 -75.5011 10 -75.5011 11 -75.5011 12 -75.5011 13 -75.4392 14 -75.4392 15 -75.4392 16 -75.4392 17 -75.4397 18 -75.4397 19 -75.4397 20 -75.4397 21 -75.4822 22 -75.4822 23 -75.4822 24 -75.4822 25 -75.5951 26 -75.5951 27 -75.5951 28 -75.5951 29 -75.3838 30 -75.3838 31 -75.3838 32 -75.3838 33 -75.6639 34 -75.6639 35 -75.6639 36 -75.6639 37 -75.9802 38 -75.9802 39 -75.9802 40 -75.9802 41 -75.6946 42 -75.6946 43 -75.6946 44 -75.6946 45 -75.7715 46 -75.7715 47 -75.7715 48 -75.7715 49 -39.1396 50 -39.1396 51 -39.1396 52 -39.1396 53 -39.0885 54 -39.0885 55 -39.0885 56 -39.0885 57 -38.8158 58 -38.8158 59 -38.8158 60 -38.8158 61 -38.9976 62 -38.9976 63 -38.9976 64 -38.9976 65 -39.2521 66 -39.2520 67 -39.2521 68 -39.2520 69 -39.2545 70 -39.2544 71 -39.2545 72 -39.2544 73 -39.4218 74 -39.4218 75 -39.4218 76 -39.4218 77 -39.1029 78 -39.1029 79 -39.1029 80 -39.1029 81 -39.0304 82 -39.0304 83 -39.0304 84 -39.0304 85 -39.3209 86 -39.3209 87 -39.3209 88 -39.3209 89 -39.2590 90 -39.2590 91 -39.2590 92 -39.2590 93 -39.2580 94 -39.2579 95 -39.2580 96 -39.2579 E-fermi : -1.4359 XC(G=0): -8.1418 alpha+bet : -6.5062 Fermi energy: -1.4359456034 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1509 2.00000 2 -24.1500 2.00000 3 -24.1491 2.00000 4 -24.1482 2.00000 5 -20.7923 2.00000 6 -20.7883 2.00000 7 -20.6025 2.00000 8 -20.5825 2.00000 9 -20.5167 2.00000 10 -20.5022 2.00000 11 -20.4099 2.00000 12 -20.3996 2.00000 13 -20.3956 2.00000 14 -20.3789 2.00000 15 -20.3416 2.00000 16 -20.3149 2.00000 17 -20.2929 2.00000 18 -20.2884 2.00000 19 -20.2770 2.00000 20 -20.2652 2.00000 21 -20.2369 2.00000 22 -20.2351 2.00000 23 -20.2344 2.00000 24 -20.2271 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----------------------------------------------------------------------------------------------- 0.298E-10 0.612E-11 -.130E-10 -.666E-13 0.497E-13 -.284E-13 -.204E-13 0.124E-13 -.222E-13 0.279E-11 -.119E-11 -.236E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.00774 -0.00000 12.20042 0.000000 0.000000 0.000000 4.07497 3.18899 6.04928 0.000000 -0.011744 0.000000 7.14608 0.42815 18.19877 -0.000000 0.011744 0.000000 8.34264 3.23680 2.91701 0.006440 -0.006833 0.093714 9.96499 3.23680 9.07968 -0.006440 -0.006833 -0.093714 2.87840 0.38033 21.33104 -0.006440 0.006833 -0.093714 1.25606 0.38033 15.16837 0.006440 0.006833 0.093714 2.26299 0.69397 3.28304 0.063331 -0.092462 -0.013527 5.88696 0.69397 8.81552 -0.063331 -0.092462 0.013527 8.95806 2.92317 20.96501 -0.063331 0.092462 0.013527 5.33409 2.92317 15.43253 0.063331 0.092462 -0.013527 9.36878 3.17540 3.99279 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2.05595 18.63200 0.014394 0.024944 -0.046523 2.75688 2.36761 3.82365 0.011097 0.053139 0.001852 5.39307 2.36761 8.27491 -0.011097 0.053139 -0.001852 -1.69352 1.24953 20.52626 -0.011097 -0.053139 -0.001852 5.82798 1.24953 15.97314 0.011097 -0.053139 0.001852 7.89851 0.35876 3.70270 -0.000257 0.021354 -0.047291 0.25144 0.35876 8.39586 0.000257 0.021354 0.047291 3.32254 3.25837 20.54535 0.000257 -0.021354 0.047291 10.96961 3.25837 15.85219 -0.000257 -0.021354 -0.047291 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9662948264 eV energy without entropy= -505.9662948264 energy(sigma->0) = -505.96629483 d Force = 0.9792561E-03[-0.523E-03, 0.248E-02] d Energy = 0.1645487E-02-0.666E-03 d Force = 0.5060338E+01[ 0.506E+01, 0.506E+01] d Ewald = 0.6075354E+01-0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6255313E-02 (-0.2323626E+00) number of electron 320.0000045 magnetization augmentation part 24.4383581 magnetization free energy = -0.505972612842E+03 energy without entropy= -0.505972612842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.6961245E-03 (-0.4801727E-02) number of electron 320.0000045 magnetization augmentation part 24.4629016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1750 1.1750 free energy = -0.505973308966E+03 energy without entropy= -0.505973308966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.7774177E-03 (-0.2738285E-03) number of electron 320.0000045 magnetization augmentation part 24.4721783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 1.1333 1.5329 free energy = -0.505972531548E+03 energy without entropy= -0.505972531548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1459719E-03 (-0.4619633E-04) number of electron 320.0000045 magnetization augmentation part 24.4680864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 2.3500 1.0037 1.0037 free energy = -0.505972385577E+03 energy without entropy= -0.505972385577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1121016E-04 (-0.9513687E-05) number of electron 320.0000045 magnetization augmentation part 24.4680864 magnetization free energy = -0.505972374366E+03 energy without entropy= -0.505972374366E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4051 2 -39.4051 3 -39.7557 4 -39.7557 5 -95.8370 6 -95.8370 7 -95.8370 8 -95.8370 9 -75.4998 10 -75.4998 11 -75.4998 12 -75.4998 13 -75.4460 14 -75.4460 15 -75.4460 16 -75.4460 17 -75.4270 18 -75.4270 19 -75.4270 20 -75.4270 21 -75.4760 22 -75.4760 23 -75.4760 24 -75.4760 25 -75.5762 26 -75.5762 27 -75.5762 28 -75.5762 29 -75.3632 30 -75.3632 31 -75.3632 32 -75.3632 33 -75.6540 34 -75.6540 35 -75.6540 36 -75.6540 37 -75.9902 38 -75.9902 39 -75.9902 40 -75.9902 41 -75.6931 42 -75.6932 43 -75.6931 44 -75.6932 45 -75.7645 46 -75.7645 47 -75.7645 48 -75.7645 49 -39.1174 50 -39.1174 51 -39.1174 52 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-.476E+02 -.426E+02 0.587E+00 0.642E+01 0.466E+01 0.678E-04 0.492E-03 0.272E-02 ----------------------------------------------------------------------------------------------- 0.144E-11 0.920E-11 -.283E-10 -.808E-13 0.149E-12 0.419E-12 -.134E-13 -.124E-13 -.266E-14 0.262E-11 0.181E-11 0.147E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -2.01066 -0.00000 12.20174 -0.000000 -0.000000 -0.000000 4.07045 3.18862 6.04821 -0.000000 -0.035655 -0.000000 7.13556 0.42564 18.19730 0.000000 0.035655 -0.000000 8.33738 3.23475 2.91473 0.005702 -0.016002 -0.022843 9.95506 3.23475 9.07639 -0.005702 -0.016002 0.022843 2.86863 0.37951 21.33078 -0.005702 0.016002 0.022843 1.25094 0.37951 15.16912 0.005702 0.016002 -0.022843 2.26056 0.69162 3.28136 0.018461 -0.007750 -0.005527 5.88033 0.69162 8.81507 -0.018461 -0.007750 0.005527 8.94545 2.92264 20.96415 -0.018461 0.007750 0.005527 5.32568 2.92264 15.43044 0.018461 0.007750 -0.005527 9.35975 3.17316 3.99062 -0.019458 0.041354 -0.012399 8.93269 3.17316 8.00049 0.019458 0.041354 0.012399 1.84626 0.44110 20.25489 0.019458 -0.041354 0.012399 2.27332 0.44110 16.24502 -0.019458 -0.041354 -0.012399 8.99087 3.55300 1.59983 -0.034887 -0.035104 0.064961 9.30157 3.55300 10.39129 0.034887 -0.035104 -0.064961 2.21514 0.06126 22.64568 0.034887 0.035104 -0.064961 1.90444 0.06126 13.85422 -0.034887 0.035104 0.064961 7.64081 1.91577 2.78969 0.019149 0.015948 -0.007212 10.65163 1.91577 9.20142 -0.019149 0.015948 0.007212 3.56520 1.69848 21.45582 -0.019149 -0.015948 0.007212 0.55438 1.69848 15.04409 0.019149 -0.015948 -0.007212 10.86788 1.58064 1.03051 -0.025745 0.012915 0.012046 7.42457 1.58064 10.96060 0.025745 0.012915 -0.012046 0.33813 2.03361 23.21500 0.025745 -0.012915 -0.012046 3.78144 2.03361 13.28491 -0.025745 -0.012915 0.012046 5.18225 2.35342 1.59708 0.038726 0.015757 0.013388 2.95864 2.35342 10.49935 -0.038726 0.015757 -0.013388 6.02376 1.26084 22.64843 -0.038726 -0.015757 -0.013388 8.24737 1.26084 13.74616 0.038726 -0.015757 0.013388 8.15583 0.37897 0.43806 0.085391 0.001296 0.019884 -0.01494 0.37897 11.65837 -0.085391 0.001296 -0.019884 -2.02560 -0.37897 23.86011 -0.085391 -0.001296 -0.019884 6.14517 -0.37897 12.63980 0.085391 -0.001296 0.019884 7.82440 1.07503 6.76526 0.023141 -0.003679 -0.036000 10.46804 1.07503 5.22585 -0.023141 -0.003679 0.036000 3.38161 2.53923 17.48025 -0.023141 0.003679 0.036000 0.73796 2.53923 19.01966 0.023141 0.003679 -0.036000 2.77439 1.76142 6.83403 -0.017348 0.028401 -0.024690 5.36650 1.76142 5.26240 0.017348 0.028401 0.024690 8.43162 1.85284 17.41148 0.017348 -0.028401 0.024690 5.83951 1.85284 18.98311 -0.017348 -0.028401 -0.024690 13.04043 3.19146 4.24022 0.019779 0.012106 0.022010 5.25201 3.19146 7.75089 -0.019779 0.012106 -0.022010 -1.83442 0.42279 20.00529 -0.019779 -0.012106 -0.022010 5.95400 0.42279 16.49462 0.019779 -0.012106 0.022010 1.26085 1.35697 1.92783 0.016792 -0.009759 0.009904 6.88004 1.35697 10.16860 -0.016792 -0.009759 -0.009904 -0.20639 2.25728 22.42299 -0.016792 0.009759 -0.009904 4.32597 2.25728 14.07692 0.016792 0.009759 0.009904 10.26477 2.32534 1.27298 -0.036112 0.014091 -0.004909 8.02767 2.32534 10.71813 0.036112 0.014091 0.004909 0.94124 1.28891 22.97253 0.036112 -0.014091 0.004909 3.17834 1.28891 13.52738 -0.036112 -0.014091 -0.004909 4.67683 1.50231 1.59487 -0.028610 -0.026866 -0.022193 3.46406 1.50231 10.50156 0.028610 -0.026866 0.022193 6.52918 2.11194 22.65064 0.028610 0.026866 0.022193 7.74195 2.11194 13.74395 -0.028610 0.026866 -0.022193 5.99168 2.19777 2.13926 -0.007630 -0.006232 -0.040878 2.14921 2.19777 9.95717 0.007630 -0.006232 0.040878 5.21433 1.41649 22.10625 0.007630 0.006232 0.040878 9.05680 1.41649 14.28834 -0.007630 0.006232 -0.040878 7.88464 0.96920 1.17656 0.004849 -0.034660 -0.032388 0.25625 0.96920 10.91987 -0.004849 -0.034660 0.032388 3.32137 2.64506 23.06895 -0.004849 0.034660 0.032388 10.94976 2.64506 13.32564 0.004849 0.034660 -0.032388 7.39133 0.22875 -0.15609 -0.071626 0.015687 -0.029877 0.74956 0.22875 12.25251 0.071626 0.015687 0.029877 7.83600 3.38551 -0.00188 0.071626 -0.015687 0.029877 10.45645 3.38551 11.99300 -0.071626 -0.015687 -0.029877 7.19358 0.73913 7.44763 -0.007542 -0.054235 0.050463 0.94732 0.73913 4.64880 0.007542 -0.054235 -0.050463 4.01243 2.87513 16.79788 0.007542 0.054235 -0.050463 10.25869 2.87513 19.59671 -0.007542 0.054235 0.050463 8.25458 1.86569 7.20006 0.001575 0.005281 0.005138 10.03787 1.86569 4.79106 -0.001575 0.005281 -0.005138 2.95143 1.74856 17.04545 -0.001575 -0.005281 -0.005138 1.16814 1.74856 19.45446 0.001575 -0.005281 0.005138 3.10594 0.95773 7.30915 -0.002721 -0.003967 -0.016198 5.03495 0.95773 4.78727 0.002721 -0.003967 0.016198 8.10007 2.65652 16.93636 0.002721 0.003967 0.016198 6.17106 2.65652 19.45824 -0.002721 0.003967 -0.016198 1.88170 1.55747 6.47820 0.011537 -0.024152 -0.040180 6.25919 1.55747 5.61823 -0.011537 -0.024152 0.040180 -0.82724 2.05678 17.87262 -0.011537 0.024152 0.040180 4.94682 2.05678 18.62728 0.011537 0.024152 -0.040180 2.75446 2.36643 3.82165 0.006683 0.024589 -0.016311 5.38643 2.36643 8.27477 -0.006683 0.024589 0.016311 -1.70000 1.24783 20.52917 -0.006683 -0.024589 0.016311 5.81958 1.24783 15.97074 0.006683 -0.024589 -0.016311 7.89299 0.36011 3.69760 0.002824 0.004530 -0.029433 0.24791 0.36011 8.39882 -0.002824 0.004530 0.029433 3.31302 3.25415 20.54791 -0.002824 -0.004530 0.029433 10.95810 3.25415 15.84669 0.002824 -0.004530 -0.029433 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9723743664 eV energy without entropy= -505.9723743664 energy(sigma->0) = -505.97237437 d Force = 0.5346839E-02[ 0.923E-03, 0.977E-02] d Energy = 0.6079540E-02-0.733E-03 d Force =-0.2236352E+01[-0.224E+01,-0.223E+01] d Ewald = 0.1439631E+01-0.368E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006080 1 .order -0.005987 -0.011611 -0.000364 (g-gl).g = 0.223E-01 g.g = 0.234E-01 gl.gl = 0.271E-01 g(Force) = 0.217E-01 g(Stress)= 0.172E-02 ortho = 0.631E-03 gamma = 0.82321 trial = 0.48579 opt step = 0.50149 (harmonic = 0.50149) maximal distance =0.00578435 next E = -505.972288 (d E = -0.00599) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.2660880E-05 (-0.2586079E-03) number of electron 320.0000045 magnetization augmentation part 24.4681172 magnetization free energy = -0.505972382916E+03 energy without entropy= -0.505972382916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.2051092E-05 (-0.5940099E-05) number of electron 320.0000045 magnetization augmentation part 24.4681172 magnetization free energy = -0.505972384967E+03 energy without entropy= -0.505972384967E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.4036 2 -39.4036 3 -39.7564 4 -39.7564 5 -95.8353 6 -95.8353 7 -95.8353 8 -95.8353 9 -75.4987 10 -75.4987 11 -75.4987 12 -75.4987 13 -75.4452 14 -75.4452 15 -75.4452 16 -75.4452 17 -75.4256 18 -75.4256 19 -75.4256 20 -75.4256 21 -75.4746 22 -75.4747 23 -75.4746 24 -75.4747 25 -75.5750 26 -75.5749 27 -75.5750 28 -75.5749 29 -75.3624 30 -75.3624 31 -75.3624 32 -75.3624 33 -75.6527 34 -75.6527 35 -75.6527 36 -75.6527 37 -75.9900 38 -75.9900 39 -75.9900 40 -75.9900 41 -75.6935 42 -75.6936 43 -75.6935 44 -75.6936 45 -75.7647 46 -75.7647 47 -75.7647 48 -75.7647 49 -39.1159 50 -39.1159 51 -39.1159 52 -39.1159 53 -39.0733 54 -39.0733 55 -39.0733 56 -39.0733 57 -38.8053 58 -38.8053 59 -38.8053 60 -38.8053 61 -38.9547 62 -38.9547 63 -38.9547 64 -38.9547 65 -39.2464 66 -39.2464 67 -39.2464 68 -39.2464 69 -39.2797 70 -39.2797 71 -39.2797 72 -39.2797 73 -39.4604 74 -39.4604 75 -39.4604 76 -39.4604 77 -39.1339 78 -39.1339 79 -39.1339 80 -39.1339 81 -39.0390 82 -39.0390 83 -39.0390 84 -39.0390 85 -39.3239 86 -39.3239 87 -39.3239 88 -39.3239 89 -39.2649 90 -39.2649 91 -39.2649 92 -39.2649 93 -39.2406 94 -39.2405 95 -39.2406 96 -39.2405 E-fermi : -1.4292 XC(G=0): -8.1466 alpha+bet : -6.5153 Fermi energy: -1.4292314485 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1625 2.00000 2 -24.1616 2.00000 3 -24.1608 2.00000 4 -24.1598 2.00000 5 -20.8103 2.00000 6 -20.8066 2.00000 7 -20.6235 2.00000 8 -20.6089 2.00000 9 -20.5133 2.00000 10 -20.5047 2.00000 11 -20.4065 2.00000 12 -20.3968 2.00000 13 -20.3951 2.00000 14 -20.3807 2.00000 15 -20.3408 2.00000 16 -20.3081 2.00000 17 -20.2978 2.00000 18 -20.2870 2.00000 19 -20.2842 2.00000 20 -20.2721 2.00000 21 -20.2287 2.00000 22 -20.2277 2.00000 23 -20.2275 2.00000 24 -20.2221 2.00000 25 -20.1263 2.00000 26 -20.1114 2.00000 27 -20.0470 2.00000 28 -20.0415 2.00000 29 -19.9339 2.00000 30 -19.9328 2.00000 31 -19.9286 2.00000 32 -19.9271 2.00000 33 -19.8777 2.00000 34 -19.8773 2.00000 35 -19.8734 2.00000 36 -19.8726 2.00000 37 -19.8170 2.00000 38 -19.8025 2.00000 39 -19.7930 2.00000 40 -19.7809 2.00000 41 -10.0958 2.00000 42 -10.0625 2.00000 43 -10.0480 2.00000 44 -10.0129 2.00000 45 -8.9007 2.00000 46 -8.8915 2.00000 47 -8.7983 2.00000 48 -8.7915 2.00000 49 -8.7522 2.00000 50 -8.7411 2.00000 51 -8.6938 2.00000 52 -8.6726 2.00000 53 -8.5610 2.00000 54 -8.5538 2.00000 55 -8.5381 2.00000 56 -8.5290 2.00000 57 -8.4973 2.00000 58 -8.4943 2.00000 59 -8.4092 2.00000 60 -8.3712 2.00000 61 -8.2504 2.00000 62 -8.2489 2.00000 63 -8.2463 2.00000 64 -8.2177 2.00000 65 -8.0822 2.00000 66 -8.0775 2.00000 67 -8.0305 2.00000 68 -8.0179 2.00000 69 -7.3402 2.00000 70 -7.3217 2.00000 71 -7.3044 2.00000 72 -7.2959 2.00000 73 -7.1450 2.00000 74 -7.0835 2.00000 75 -6.9897 2.00000 76 -6.9076 2.00000 77 -6.7898 2.00000 78 -6.7727 2.00000 79 -6.6614 2.00000 80 -6.6551 2.00000 81 -6.2286 2.00000 82 -6.2174 2.00000 83 -6.1755 2.00000 84 -6.1714 2.00000 85 -5.6774 2.00000 86 -5.6620 2.00000 87 -5.5261 2.00000 88 -5.5063 2.00000 89 -5.3109 2.00000 90 -5.3081 2.00000 91 -5.1585 2.00000 92 -5.1003 2.00000 93 -5.0830 2.00000 94 -5.0445 2.00000 95 -4.9734 2.00000 96 -4.9240 2.00000 97 -4.9174 2.00000 98 -4.9117 2.00000 99 -4.8964 2.00000 100 -4.8110 2.00000 101 -4.7358 2.00000 102 -4.7259 2.00000 103 -4.5997 2.00000 104 -4.5858 2.00000 105 -3.9797 2.00000 106 -3.9602 2.00000 107 -3.9325 2.00000 108 -3.9277 2.00000 109 -3.9036 2.00000 110 -3.8944 2.00000 111 -3.8769 2.00000 112 -3.8546 2.00000 113 -3.7783 2.00000 114 -3.7656 2.00000 115 -3.6941 2.00000 116 -3.6470 2.00000 117 -3.5861 2.00000 118 -3.5746 2.00000 119 -3.5724 2.00000 120 -3.5723 2.00000 121 -3.5376 2.00000 122 -3.5273 2.00000 123 -3.5244 2.00000 124 -3.5178 2.00000 125 -3.3587 2.00000 126 -3.3506 2.00000 127 -3.2975 2.00000 128 -3.2938 2.00000 129 -3.0278 2.00000 130 -3.0264 2.00000 131 -2.6769 2.00000 132 -2.6735 2.00000 133 -2.6550 2.00000 134 -2.6451 2.00000 135 -2.6148 2.00000 136 -2.6048 2.00000 137 -2.5208 2.00000 138 -2.4842 2.00000 139 -2.4584 2.00000 140 -2.4484 2.00000 141 -2.4329 2.00000 142 -2.3870 2.00000 143 -2.2975 2.00000 144 -2.2748 2.00000 145 -2.1231 2.00000 146 -2.1133 2.00000 147 -2.0258 2.00000 148 -2.0056 2.00000 149 -1.8837 2.00000 150 -1.8796 2.00000 151 -1.8757 2.00000 152 -1.8695 2.00000 153 -1.8490 2.00000 154 -1.8475 2.00000 155 -1.8420 2.00000 156 -1.8417 2.00000 157 -1.8070 2.00000 158 -1.7668 2.00000 159 -1.7234 2.00000 160 -1.6954 2.00000 161 3.5172 0.00000 162 3.9196 0.00000 163 3.9930 0.00000 164 4.8177 0.00000 165 5.2815 0.00000 166 6.0225 0.00000 167 6.4273 0.00000 168 6.5939 0.00000 169 6.6431 0.00000 170 6.7871 0.00000 171 6.8088 0.00000 172 6.9179 0.00000 173 6.9192 0.00000 174 6.9851 0.00000 175 7.0640 0.00000 176 7.0771 0.00000 177 7.1598 0.00000 178 7.2128 0.00000 179 7.3178 0.00000 180 7.4910 0.00000 181 7.5540 0.00000 182 7.5758 0.00000 183 7.6753 0.00000 184 7.6768 0.00000 185 7.8142 0.00000 186 7.8165 0.00000 187 7.8666 0.00000 188 7.9941 0.00000 189 8.1088 0.00000 190 8.1614 0.00000 191 8.2449 0.00000 192 8.2706 0.00000 193 8.3600 0.00000 194 8.3956 0.00000 195 8.5733 0.00000 196 8.5974 0.00000 197 8.6470 0.00000 198 8.7372 0.00000 199 8.7432 0.00000 200 8.8098 0.00000 201 8.8482 0.00000 202 8.9344 0.00000 203 8.9834 0.00000 204 9.1095 0.00000 205 9.1122 0.00000 206 9.1623 0.00000 207 9.1737 0.00000 208 9.2163 0.00000 209 9.3911 0.00000 210 9.3989 0.00000 211 9.4163 0.00000 212 9.4535 0.00000 213 9.6483 0.00000 214 9.8108 0.00000 215 9.8438 0.00000 216 9.8641 0.00000 217 9.9406 0.00000 218 9.9973 0.00000 219 10.0091 0.00000 220 10.1248 0.00000 221 10.1353 0.00000 222 10.2147 0.00000 223 10.2475 0.00000 224 10.2846 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1578 2.00000 2 -24.1571 2.00000 3 -24.1564 2.00000 4 -24.1554 2.00000 5 -20.7819 2.00000 6 -20.7809 2.00000 7 -20.6510 2.00000 8 -20.6449 2.00000 9 -20.5125 2.00000 10 -20.5040 2.00000 11 -20.4809 2.00000 12 -20.4483 2.00000 13 -20.4411 2.00000 14 -20.3948 2.00000 15 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-0.017114 7.89281 0.36015 3.69744 0.002896 0.004158 -0.029042 0.24779 0.36015 8.39892 -0.002896 0.004158 0.029042 3.31272 3.25401 20.54799 -0.002896 -0.004158 0.029042 10.95773 3.25401 15.84651 0.002896 -0.004158 -0.029042 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9723849668 eV energy without entropy= -505.9723849668 energy(sigma->0) = -505.97238497 d Force = 0.2786717E-04[ 0.259E-04, 0.298E-04] d Energy = 0.1060038E-04 0.173E-04 d Force =-0.7242625E-01[-0.724E-01,-0.724E-01] d Ewald = 0.4641537E-01-0.119E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2894674E-02 (-0.6514870E-01) number of electron 320.0000046 magnetization augmentation part 24.4587786 magnetization free energy = -0.505975277589E+03 energy without entropy= -0.505975277589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.4377858E-03 (-0.1315206E-02) number of electron 320.0000046 magnetization augmentation part 24.4681929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 1.4276 free energy = -0.505975715375E+03 energy without entropy= -0.505975715375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1615409E-03 (-0.9527371E-04) number of electron 320.0000046 magnetization augmentation part 24.4747751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 1.0497 1.8981 free energy = -0.505975553834E+03 energy without entropy= -0.505975553834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.2255522E-04 (-0.1478449E-04) number of electron 320.0000046 magnetization augmentation part 24.4747751 magnetization free energy = -0.505975531279E+03 energy without entropy= -0.505975531279E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3947 2 -39.3947 3 -39.7471 4 -39.7471 5 -95.8307 6 -95.8307 7 -95.8307 8 -95.8307 9 -75.4924 10 -75.4923 11 -75.4924 12 -75.4923 13 -75.4417 14 -75.4417 15 -75.4417 16 -75.4417 17 -75.4326 18 -75.4326 19 -75.4326 20 -75.4326 21 -75.4708 22 -75.4708 23 -75.4708 24 -75.4708 25 -75.5665 26 -75.5665 27 -75.5665 28 -75.5665 29 -75.3558 30 -75.3558 31 -75.3558 32 -75.3558 33 -75.6516 34 -75.6516 35 -75.6516 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0.553E-03 -.659E+01 0.409E+02 -.378E+02 0.717E+01 -.473E+02 0.425E+02 -.588E+00 0.639E+01 -.465E+01 0.214E-03 0.114E-03 0.553E-03 0.659E+01 0.409E+02 0.378E+02 -.717E+01 -.473E+02 -.425E+02 0.588E+00 0.639E+01 0.465E+01 -.214E-03 0.114E-03 -.553E-03 ----------------------------------------------------------------------------------------------- 0.235E-10 0.909E-12 0.109E-09 0.140E-12 0.000E+00 -.924E-13 -.344E-13 0.000E+00 0.142E-13 -.696E-11 0.383E-11 -.174E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.01062 -0.00000 12.20263 0.000000 0.000000 0.000000 4.06867 3.18785 6.04837 0.000000 -0.037352 0.000000 7.13204 0.42525 18.19806 -0.000000 0.037352 0.000000 8.33481 3.23359 2.91399 -0.026579 -0.013350 0.012302 9.95051 3.23359 9.07687 0.026579 -0.013350 -0.012302 2.86590 0.37950 21.33244 0.026579 0.013350 -0.012302 1.25021 0.37950 15.16956 -0.026579 0.013350 0.012302 2.25999 0.69037 3.28078 -0.018984 0.041423 -0.002371 5.87736 0.69037 8.81597 0.018984 0.041423 0.002371 8.94072 2.92272 20.96565 0.018984 -0.041423 0.002371 5.32336 2.92272 15.43046 -0.018984 -0.041423 -0.002371 9.35482 3.17326 3.99055 0.032276 0.034188 0.021183 8.93050 3.17326 8.00031 -0.032276 0.034188 -0.021183 1.84589 0.43983 20.25587 -0.032276 -0.034188 -0.021183 2.27021 0.43983 16.24612 0.032276 -0.034188 0.021183 8.98759 3.55118 1.60033 -0.003672 -0.016743 0.006604 9.29773 3.55118 10.39053 0.003672 -0.016743 -0.006604 2.21312 0.06191 22.64610 0.003672 0.016743 -0.006604 1.90298 0.06191 13.85590 -0.003672 0.016743 0.006604 7.63830 1.91599 2.78983 0.001103 -0.042974 -0.016203 10.64702 1.91599 9.20103 -0.001103 -0.042974 0.016203 3.56241 1.69711 21.45660 -0.001103 0.042974 0.016203 0.55369 1.69711 15.04540 0.001103 0.042974 -0.016203 10.86238 1.58089 1.03100 0.008742 -0.006672 0.036359 7.42293 1.58089 10.95987 -0.008742 -0.006672 -0.036359 0.33833 2.03220 23.21543 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3.19111 7.75152 -0.007701 0.039350 0.016388 -1.83572 0.42198 20.00709 -0.007701 -0.039350 0.016388 5.95182 0.42198 16.49491 0.007701 -0.039350 -0.016388 1.26104 1.35689 1.92871 -0.013500 0.003348 -0.023185 6.87631 1.35689 10.16804 0.013500 0.003348 0.023185 -0.20830 2.25620 22.42360 0.013500 -0.003348 0.023185 4.32440 2.25620 14.07839 -0.013500 -0.003348 -0.023185 10.25880 2.32517 1.27316 -0.032947 0.015666 0.001617 8.02652 2.32517 10.71770 0.032947 0.015666 -0.001617 0.94191 1.28793 22.97327 0.032947 -0.015666 -0.001617 3.17419 1.28793 13.52873 -0.032947 -0.015666 0.001617 4.67367 1.50089 1.59403 0.004612 0.020543 -0.019987 3.46368 1.50089 10.50271 -0.004612 0.020543 0.019987 6.52704 2.11220 22.65239 -0.004612 -0.020543 0.019987 7.73703 2.11220 13.74372 0.004612 -0.020543 -0.019987 5.99036 2.19542 2.13786 0.006294 -0.008300 -0.028958 2.14699 2.19542 9.95889 -0.006294 -0.008300 0.028958 5.21035 1.41767 22.10857 -0.006294 0.008300 0.028958 9.05372 1.41767 14.28754 0.006294 0.008300 -0.028958 7.88206 0.96708 1.17581 -0.001038 -0.007137 0.002282 0.25528 0.96708 10.92094 0.001038 -0.007137 -0.002282 3.31865 2.64601 23.07062 0.001038 0.007137 -0.002282 10.94543 2.64601 13.32549 -0.001038 0.007137 0.002282 7.38645 0.22975 -0.15732 0.010914 0.025730 0.023466 0.75090 0.22975 12.25407 -0.010914 0.025730 -0.023466 7.83551 3.38334 -0.00150 -0.010914 -0.025730 -0.023466 10.44981 3.38334 11.99236 0.010914 -0.025730 0.023466 7.19035 0.73754 7.44914 0.021851 -0.039867 0.029191 0.94699 0.73754 4.64760 -0.021851 -0.039867 -0.029191 4.01036 2.87555 16.79729 -0.021851 0.039867 -0.029191 10.25372 2.87555 19.59883 0.021851 0.039867 0.029191 8.25040 1.86603 7.19957 0.010942 0.010413 0.018060 10.03492 1.86603 4.79130 -0.010942 0.010413 -0.018060 2.95032 1.74706 17.04686 -0.010942 -0.010413 -0.018060 1.16579 1.74706 19.45513 0.010942 -0.010413 0.018060 3.10398 0.95716 7.30897 -0.005429 0.015405 -0.023634 5.03337 0.95716 4.78777 0.005429 0.015405 0.023634 8.09673 2.65593 16.93746 0.005429 -0.015405 0.023634 6.16734 2.65593 19.45866 -0.005429 -0.015405 -0.023634 1.88121 1.55514 6.47551 -0.000495 -0.021964 -0.042167 6.25614 1.55514 5.62124 0.000495 -0.021964 0.042167 -0.82847 2.05796 17.87680 0.000495 0.021964 0.042167 4.94457 2.05796 18.62519 -0.000495 0.021964 -0.042167 2.75371 2.36658 3.82069 0.007648 0.019179 -0.010489 5.38364 2.36658 8.27605 -0.007648 0.019179 0.010489 -1.70097 1.24651 20.53162 -0.007648 -0.019179 0.010489 5.81707 1.24651 15.97038 0.007648 -0.019179 -0.010489 7.89034 0.36093 3.69538 0.008610 -0.020467 0.003135 0.24701 0.36093 8.40137 -0.008610 -0.020467 -0.003135 3.31037 3.25217 20.55105 -0.008610 0.020467 -0.003135 10.95370 3.25217 15.84506 0.008610 0.020467 0.003135 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9755312791 eV energy without entropy= -505.9755312791 energy(sigma->0) = -505.97553128 d Force = 0.3308047E-02[ 0.117E-02, 0.545E-02] d Energy = 0.3146312E-02 0.162E-03 d Force =-0.2949206E+01[-0.295E+01,-0.294E+01] d Ewald =-0.1190583E+01-0.176E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003146 1 .order -0.003129 -0.005364 -0.000895 (g-gl).g = 0.112E-01 g.g = 0.107E-01 gl.gl = 0.234E-01 g(Force) = 0.104E-01 g(Stress)= 0.323E-03 ortho = 0.620E-03 gamma = 0.47756 trial = 0.48893 opt step = 0.58682 (harmonic = 0.58682) maximal distance =0.00344262 next E = -505.975604 (d E = -0.00322) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.7500001E-04 (-0.2612550E-02) number of electron 320.0000047 magnetization augmentation part 24.4700699 magnetization free energy = -0.505975628834E+03 energy without entropy= -0.505975628834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1831359E-04 (-0.5244303E-04) number of electron 320.0000047 magnetization augmentation part 24.4700699 magnetization free energy = -0.505975647148E+03 energy without entropy= -0.505975647148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3934 2 -39.3934 3 -39.7452 4 -39.7452 5 -95.8307 6 -95.8307 7 -95.8307 8 -95.8307 9 -75.4900 10 -75.4900 11 -75.4900 12 -75.4900 13 -75.4406 14 -75.4406 15 -75.4406 16 -75.4406 17 -75.4352 18 -75.4352 19 -75.4352 20 -75.4352 21 -75.4696 22 -75.4697 23 -75.4696 24 -75.4697 25 -75.5631 26 -75.5631 27 -75.5631 28 -75.5631 29 -75.3537 30 -75.3537 31 -75.3537 32 -75.3537 33 -75.6516 34 -75.6516 35 -75.6516 36 -75.6516 37 -75.9851 38 -75.9851 39 -75.9851 40 -75.9851 41 -75.6896 42 -75.6896 43 -75.6896 44 -75.6896 45 -75.7572 46 -75.7572 47 -75.7572 48 -75.7572 49 -39.0917 50 -39.0917 51 -39.0917 52 -39.0917 53 -39.0676 54 -39.0676 55 -39.0676 56 -39.0676 57 -38.7819 58 -38.7819 59 -38.7819 60 -38.7819 61 -38.9555 62 -38.9555 63 -38.9555 64 -38.9555 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----------------------------------------------------------------------------------------------- -.138E-10 0.697E-11 0.188E-09 -.245E-12 -.249E-12 -.128E-12 -.289E-14 -.533E-14 -.142E-13 0.704E-11 -.830E-11 -.194E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -2.01060 -0.00000 12.20279 -0.000000 0.000000 0.000000 4.06835 3.18770 6.04841 -0.000000 -0.037382 0.000000 7.13140 0.42518 18.19822 0.000000 0.037382 0.000000 8.33433 3.23337 2.91386 -0.033166 -0.012510 0.020656 9.94966 3.23337 9.07699 0.033166 -0.012510 -0.020656 2.86541 0.37951 21.33277 0.033166 0.012510 -0.020656 1.25009 0.37951 15.16964 -0.033166 0.012510 0.020656 2.25989 0.69014 3.28067 -0.024463 0.048678 -0.002630 5.87680 0.69014 8.81615 0.024463 0.048678 0.002630 8.93985 2.92274 20.96596 0.024463 -0.048678 0.002630 5.32294 2.92274 15.43048 -0.024463 -0.048678 -0.002630 9.35389 3.17330 3.99056 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2.05819 18.62481 -0.003033 0.021478 -0.042665 2.75358 2.36662 3.82051 0.007813 0.017528 -0.009672 5.38312 2.36662 8.27631 -0.007813 0.017528 0.009672 -1.70112 1.24626 20.53209 -0.007813 -0.017528 0.009672 5.81663 1.24626 15.97032 0.007813 -0.017528 -0.009672 7.88984 0.36108 3.69496 0.009767 -0.024829 0.009206 0.24686 0.36108 8.40186 -0.009767 -0.024829 -0.009206 3.30991 3.25180 20.55167 -0.009767 0.024829 -0.009206 10.95289 3.25180 15.84477 0.009767 0.024829 0.009206 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9756471479 eV energy without entropy= -505.9756471479 energy(sigma->0) = -505.97564715 d Force = 0.1604383E-03[ 0.864E-04, 0.234E-03] d Energy = 0.1158688E-03 0.446E-04 d Force =-0.5918797E+00[-0.592E+00,-0.592E+00] d Ewald =-0.2396726E+00-0.352E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2629301E-02 (-0.6740502E-01) number of electron 320.0000048 magnetization augmentation part 24.4662370 magnetization free energy = -0.505978258135E+03 energy without entropy= -0.505978258135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.9163556E-03 (-0.1241832E-02) number of electron 320.0000048 magnetization augmentation part 24.4708260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 1.0683 free energy = -0.505979174490E+03 energy without entropy= -0.505979174490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1318210E-03 (-0.2597895E-04) number of electron 320.0000048 magnetization augmentation part 24.4720622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 1.0499 1.9167 free energy = -0.505979042669E+03 energy without entropy= -0.505979042669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.2792582E-04 (-0.1464642E-04) number of electron 320.0000048 magnetization augmentation part 24.4720622 magnetization free energy = -0.505979014744E+03 energy without entropy= -0.505979014744E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3914 2 -39.3914 3 -39.7374 4 -39.7374 5 -95.8317 6 -95.8317 7 -95.8317 8 -95.8317 9 -75.4893 10 -75.4893 11 -75.4893 12 -75.4893 13 -75.4384 14 -75.4384 15 -75.4384 16 -75.4384 17 -75.4372 18 -75.4372 19 -75.4372 20 -75.4372 21 -75.4746 22 -75.4746 23 -75.4746 24 -75.4746 25 -75.5587 26 -75.5587 27 -75.5587 28 -75.5587 29 -75.3549 30 -75.3549 31 -75.3549 32 -75.3549 33 -75.6561 34 -75.6561 35 -75.6561 36 -75.6561 37 -75.9798 38 -75.9798 39 -75.9798 40 -75.9798 41 -75.6873 42 -75.6873 43 -75.6873 44 -75.6873 45 -75.7550 46 -75.7550 47 -75.7550 48 -75.7550 49 -39.0954 50 -39.0954 51 -39.0954 52 -39.0954 53 -39.0505 54 -39.0505 55 -39.0505 56 -39.0505 57 -38.7872 58 -38.7872 59 -38.7872 60 -38.7872 61 -38.9567 62 -38.9567 63 -38.9567 64 -38.9567 65 -39.2491 66 -39.2491 67 -39.2491 68 -39.2491 69 -39.2579 70 -39.2579 71 -39.2579 72 -39.2579 73 -39.4288 74 -39.4288 75 -39.4288 76 -39.4288 77 -39.1188 78 -39.1187 79 -39.1188 80 -39.1187 81 -39.0254 82 -39.0254 83 -39.0254 84 -39.0254 85 -39.3186 86 -39.3186 87 -39.3186 88 -39.3186 89 -39.2527 90 -39.2527 91 -39.2527 92 -39.2527 93 -39.2250 94 -39.2250 95 -39.2250 96 -39.2250 E-fermi : -1.4360 XC(G=0): -8.1502 alpha+bet : -6.5211 Fermi energy: -1.4360115410 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----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9790147436 eV energy without entropy= -505.9790147436 energy(sigma->0) = -505.97901474 d Force = 0.3364754E-02[ 0.218E-02, 0.454E-02] d Energy = 0.3367596E-02-0.284E-05 d Force = 0.5543907E+00[ 0.558E+00, 0.551E+00] d Ewald = 0.1308233E+01-0.754E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003368 1 .order -0.003328 -0.004530 -0.002126 (g-gl).g = 0.903E-02 g.g = 0.914E-02 gl.gl = 0.107E-01 g(Force) = 0.881E-02 g(Stress)= 0.326E-03 ortho = 0.462E-03 gamma = 0.84551 trial = 0.47557 opt step = 0.89601 (harmonic = 0.89601) maximal distance =0.00628865 next E = -505.979915 (d E = -0.00427) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.4442844E-03 (-0.5282221E-01) number of electron 320.0000049 magnetization augmentation part 24.4655896 magnetization free energy = -0.505979486954E+03 energy without entropy= -0.505979486954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.7339670E-03 (-0.9847813E-03) number of electron 320.0000049 magnetization augmentation part 24.4698292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0649 1.0649 free energy = -0.505980220921E+03 energy without entropy= -0.505980220921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.9630643E-04 (-0.1995482E-04) number of electron 320.0000049 magnetization augmentation part 24.4698292 magnetization free energy = -0.505980124614E+03 energy without entropy= -0.505980124614E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 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----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 -2.00920 -0.00000 12.20574 0.000000 0.000000 0.000000 4.06650 3.18586 6.05003 0.000000 -0.022488 0.000000 7.12840 0.42644 18.20294 0.000000 0.022488 0.000000 8.32962 3.23210 2.91501 -0.005842 0.029643 0.068014 9.94559 3.23210 9.07938 0.005842 0.029643 -0.068014 2.86529 0.38020 21.33796 0.005842 -0.029643 -0.068014 1.24931 0.38020 15.17359 -0.005842 -0.029643 0.068014 2.25844 0.69063 3.28047 -0.031119 0.033044 -0.004235 5.87456 0.69063 8.81960 0.031119 0.033044 0.004235 8.93646 2.92167 20.97251 0.031119 -0.033044 0.004235 5.32035 2.92167 15.43337 -0.031119 -0.033044 -0.004235 9.34903 3.17594 3.99323 0.021024 0.002222 0.005030 8.92618 3.17594 8.00116 -0.021024 0.002222 -0.005030 1.84587 0.43635 20.25974 -0.021024 -0.002222 -0.005030 2.26873 0.43635 16.25181 0.021024 -0.002222 0.005030 8.98253 3.54865 1.60233 0.018606 -0.006513 -0.034924 9.29268 3.54865 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4.64525 -0.067458 -0.013704 0.010417 4.00774 2.87888 16.79816 -0.067458 0.013704 0.010417 10.24907 2.87888 19.60772 0.067458 0.013704 -0.010417 8.24502 1.86767 7.20172 -0.018142 -0.063410 -0.009711 10.03019 1.86767 4.79267 0.018142 -0.063410 0.009711 2.94989 1.74463 17.05125 0.018142 0.063410 0.009711 1.16472 1.74463 19.46030 -0.018142 0.063410 -0.009711 3.10136 0.95733 7.30905 0.000446 0.023724 -0.020730 5.03164 0.95733 4.79102 -0.000446 0.023724 0.020730 8.09354 2.65497 16.94393 -0.000446 -0.023724 0.020730 6.16327 2.65497 19.46195 0.000446 -0.023724 -0.020730 1.88106 1.55079 6.47037 0.008850 -0.009851 -0.034712 6.25194 1.55079 5.62970 -0.008850 -0.009851 0.034712 -0.82836 2.06151 17.88828 -0.008850 0.009851 0.034712 4.94297 2.06151 18.62327 0.008850 0.009851 -0.034712 2.75330 2.36838 3.81956 0.013367 0.045474 0.021753 5.37970 2.36838 8.28051 -0.013367 0.045474 -0.021753 -1.70060 1.24392 20.53909 -0.013367 -0.045474 -0.021753 5.81520 1.24392 15.97247 0.013367 -0.045474 0.021753 7.88693 0.36132 3.69352 0.009813 0.030909 -0.011110 0.24607 0.36132 8.40655 -0.009813 0.030909 0.011110 3.30798 3.25098 20.55946 -0.009813 -0.030909 0.011110 10.94883 3.25098 15.84642 0.009813 -0.030909 -0.011110 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9801246143 eV energy without entropy= -505.9801246143 energy(sigma->0) = -505.98012461 d Force = 0.1100790E-02[ 0.270E-03, 0.193E-02] d Energy = 0.1109871E-02-0.908E-05 d Force = 0.4960626E+00[ 0.499E+00, 0.493E+00] d Ewald = 0.1162598E+01-0.667E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2117488E-02 (-0.2802813E-01) number of electron 320.0000051 magnetization augmentation part 24.4703441 magnetization free energy = -0.505982338409E+03 energy without entropy= -0.505982338409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.4147998E-03 (-0.5213252E-03) number of electron 320.0000051 magnetization augmentation part 24.4714084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 1.0181 free energy = -0.505982753209E+03 energy without entropy= -0.505982753209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4577780E-04 (-0.1050061E-04) number of electron 320.0000051 magnetization augmentation part 24.4714084 magnetization free energy = -0.505982707431E+03 energy without entropy= -0.505982707431E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3904 2 -39.3904 3 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-0.00000 0.00000 0.000000 0.000000 0.000000 -2.00836 -0.00000 12.20721 0.000000 0.000000 0.000000 4.06611 3.18519 6.05098 0.000000 -0.016326 0.000000 7.12805 0.42710 18.20556 -0.000000 0.016326 0.000000 8.32815 3.23213 2.91645 0.000160 0.020828 0.037077 9.94467 3.23213 9.08025 -0.000160 0.020828 -0.037077 2.86602 0.38016 21.34009 -0.000160 -0.020828 -0.037077 1.24949 0.38016 15.17629 0.000160 -0.020828 0.037077 2.25778 0.69115 3.28058 -0.026973 0.017971 -0.004544 5.87445 0.69115 8.82138 0.026973 0.017971 0.004544 8.93638 2.92114 20.97597 0.026973 -0.017971 0.004544 5.31972 2.92114 15.43516 -0.026973 -0.017971 -0.004544 9.34782 3.17703 3.99466 0.008706 -0.003879 -0.000450 8.92500 3.17703 8.00204 -0.008706 -0.003879 0.000450 1.84635 0.43527 20.26188 -0.008706 0.003879 0.000450 2.26917 0.43527 16.25450 0.008706 0.003879 -0.000450 8.98136 3.54805 1.60298 0.008998 -0.007796 -0.014156 9.29146 3.54805 10.39372 -0.008998 -0.007796 0.014156 2.21281 0.06425 22.65356 -0.008998 0.007796 0.014156 1.90271 0.06425 13.86282 0.008998 0.007796 -0.014156 7.63354 1.91376 2.79103 0.000031 -0.033996 -0.000371 10.63928 1.91376 9.20567 -0.000031 -0.033996 0.000371 3.56063 1.69853 21.46551 -0.000031 0.033996 0.000371 0.55489 1.69853 15.05087 0.000031 0.033996 -0.000371 10.85129 1.58195 1.03638 -0.044504 0.015654 -0.025028 7.42152 1.58195 10.96032 0.044504 0.015654 0.025028 0.34287 2.03035 23.22016 0.044504 -0.015654 0.025028 3.77264 2.03035 13.29622 -0.044504 -0.015654 -0.025028 5.17769 2.34918 1.59668 -0.006706 0.017107 -0.019957 2.95454 2.34918 10.50528 0.006706 0.017107 0.019957 6.01648 1.26312 22.65986 0.006706 -0.017107 0.019957 8.23962 1.26312 13.75126 -0.006706 -0.017107 -0.019957 8.14912 0.37881 0.43121 -0.029827 0.032129 0.039847 -0.01689 0.37881 11.67074 0.029827 0.032129 -0.039847 -2.02525 -0.37881 23.87796 0.029827 -0.032129 -0.039847 6.14076 -0.37881 12.63842 -0.029827 -0.032129 0.039847 7.82048 1.06798 6.77402 -0.039061 0.046315 0.035478 10.45234 1.06798 5.22268 0.039061 0.046315 -0.035478 3.37369 2.54431 17.48252 0.039061 -0.046315 -0.035478 0.74182 2.54431 19.03386 -0.039061 -0.046315 0.035478 2.76792 1.76209 6.83520 -0.026998 -0.014744 -0.023209 5.36431 1.76209 5.26676 0.026998 -0.014744 0.023209 8.42625 1.85021 17.42134 0.026998 0.014744 0.023209 5.82985 1.85021 18.98978 -0.026998 0.014744 -0.023209 13.02942 3.19398 4.23948 0.000251 -0.034461 -0.014107 5.24340 3.19398 7.75722 -0.000251 -0.034461 0.014107 -1.83526 0.41832 20.01706 -0.000251 0.034461 0.014107 5.95077 0.41832 16.49932 0.000251 0.034461 -0.014107 1.26079 1.35771 1.92993 -0.012796 0.012591 0.014833 6.87144 1.35771 10.17203 0.012796 0.012591 -0.014833 -0.20721 2.25459 22.43187 0.012796 -0.012591 -0.014833 4.32272 2.25459 14.08451 -0.012796 -0.012591 0.014833 10.24477 2.32652 1.27596 0.013479 -0.024265 0.014618 8.02805 2.32652 10.72074 -0.013479 -0.024265 -0.014618 0.94940 1.28577 22.98058 -0.013479 0.024265 -0.014618 3.16612 1.28577 13.53580 0.013479 0.024265 0.014618 4.66795 1.50016 1.59222 0.001262 -0.013327 -0.008054 3.46428 1.50016 10.50974 -0.001262 -0.013327 0.008054 6.52622 2.11213 22.66432 -0.001262 0.013327 0.008054 7.72988 2.11213 13.74681 0.001262 0.013327 -0.008054 5.98871 2.19075 2.13472 -0.001822 -0.016461 -0.020978 2.14352 2.19075 9.96723 0.001822 -0.016461 0.020978 5.20546 1.42155 22.12182 0.001822 0.016461 0.020978 9.05064 1.42155 14.28931 -0.001822 0.016461 -0.020978 7.87733 0.96218 1.17571 0.038351 -0.045214 -0.042838 0.25490 0.96218 10.92624 -0.038351 -0.045214 0.042838 3.31684 2.65012 23.08083 -0.038351 0.045214 0.042838 10.93927 2.65012 13.33030 0.038351 0.045214 -0.042838 7.37752 0.23367 -0.15696 -0.006851 -0.000298 -0.025708 0.75470 0.23367 12.25891 0.006851 -0.000298 0.025708 7.83336 3.37862 -0.00092 0.006851 0.000298 0.025708 10.43946 3.37862 11.99763 -0.006851 0.000298 -0.025708 7.18725 0.73204 7.45708 0.056725 -0.016532 0.004765 0.94498 0.73204 4.64488 -0.056725 -0.016532 -0.004765 4.00691 2.88025 16.79946 -0.056725 0.016532 -0.004765 10.24919 2.88025 19.61167 0.056725 0.016532 0.004765 8.24361 1.86769 7.20296 -0.018578 -0.064769 -0.006035 10.02921 1.86769 4.79374 0.018578 -0.064769 0.006035 2.95056 1.74461 17.05358 0.018578 0.064769 0.006035 1.16496 1.74461 19.46280 -0.018578 0.064769 -0.006035 3.10088 0.95770 7.30931 0.002312 0.018744 -0.016369 5.03135 0.95770 4.79265 -0.002312 0.018744 0.016369 8.09329 2.65460 16.94724 -0.002312 -0.018744 0.016369 6.16281 2.65460 19.46389 0.002312 -0.018744 -0.016369 1.88135 1.54947 6.46882 0.003386 -0.009622 -0.035383 6.25088 1.54947 5.63313 -0.003386 -0.009622 0.035383 -0.82778 2.06283 17.89297 -0.003386 0.009622 0.035383 4.94329 2.06283 18.62341 0.003386 0.009622 -0.035383 2.75349 2.36954 3.81971 0.009620 0.023231 0.009633 5.37874 2.36954 8.28225 -0.009620 0.023231 -0.009633 -1.69991 1.24276 20.54209 -0.009620 -0.023231 -0.009633 5.81542 1.24276 15.97429 0.009620 -0.023231 0.009633 7.88624 0.36171 3.69334 0.010652 0.031501 -0.006261 0.24599 0.36171 8.40862 -0.010652 0.031501 0.006261 3.30792 3.25058 20.56320 -0.010652 -0.031501 0.006261 10.94818 3.25058 15.84792 0.010652 -0.031501 -0.006261 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9827074311 eV energy without entropy= -505.9827074311 energy(sigma->0) = -505.98270743 d Force = 0.2563246E-02[ 0.218E-02, 0.295E-02] d Energy = 0.2582817E-02-0.196E-04 d Force = 0.1027493E+01[ 0.103E+01, 0.103E+01] d Ewald = 0.1210498E+01-0.183E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002583 1 .order -0.002626 -0.003017 -0.002235 (g-gl).g = 0.137E-01 g.g = 0.141E-01 gl.gl = 0.914E-02 g(Force) = 0.138E-01 g(Stress)= 0.349E-03 ortho = 0.638E-03 gamma = 1.50281 trial = 0.20032 opt step = 0.77320 (harmonic = 0.77320) maximal distance =0.00945008 next E = -505.985947 (d E = -0.00582) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4682550E-03 (-0.2309049E+00) number of electron 320.0000054 magnetization augmentation part 24.4695256 magnetization free energy = -0.505982284954E+03 energy without entropy= -0.505982284954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3533734E-02 (-0.4382892E-02) number of electron 320.0000054 magnetization augmentation part 24.4731495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9860 0.9860 free energy = -0.505985818688E+03 energy without entropy= -0.505985818688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.3782202E-03 (-0.8858339E-04) number of electron 320.0000054 magnetization augmentation part 24.4721008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5115 1.0160 2.0071 free energy = -0.505985440467E+03 energy without entropy= -0.505985440467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.9445308E-04 (-0.6252722E-04) number of electron 320.0000054 magnetization augmentation part 24.4721008 magnetization free energy = -0.505985346014E+03 energy without entropy= -0.505985346014E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3882 2 -39.3882 3 -39.7369 4 -39.7369 5 -95.8384 6 -95.8383 7 -95.8384 8 -95.8383 9 -75.4968 10 -75.4968 11 -75.4968 12 -75.4968 13 -75.4469 14 -75.4469 15 -75.4469 16 -75.4469 17 -75.4208 18 -75.4208 19 -75.4208 20 -75.4208 21 -75.4757 22 -75.4758 23 -75.4757 24 -75.4758 25 -75.5339 26 -75.5339 27 -75.5339 28 -75.5339 29 -75.3491 30 -75.3491 31 -75.3491 32 -75.3491 33 -75.6689 34 -75.6689 35 -75.6689 36 -75.6689 37 -75.9817 38 -75.9817 39 -75.9817 40 -75.9817 41 -75.6934 42 -75.6935 43 -75.6934 44 -75.6935 45 -75.7537 46 -75.7537 47 -75.7537 48 -75.7537 49 -39.0698 50 -39.0697 51 -39.0698 52 -39.0697 53 -39.0261 54 -39.0261 55 -39.0261 56 -39.0261 57 -38.7992 58 -38.7992 59 -38.7992 60 -38.7992 61 -38.9414 62 -38.9415 63 -38.9414 64 -38.9415 65 -39.2854 66 -39.2854 67 -39.2854 68 -39.2854 69 -39.2793 70 -39.2792 71 -39.2793 72 -39.2792 73 -39.4392 74 -39.4392 75 -39.4392 76 -39.4392 77 -39.1151 78 -39.1151 79 -39.1151 80 -39.1151 81 -39.0372 82 -39.0372 83 -39.0372 84 -39.0372 85 -39.3195 86 -39.3195 87 -39.3195 88 -39.3195 89 -39.2788 90 -39.2789 91 -39.2788 92 -39.2789 93 -39.2177 94 -39.2177 95 -39.2177 96 -39.2177 E-fermi : -1.4247 XC(G=0): -8.1516 alpha+bet : -6.5232 Fermi energy: -1.4246861092 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1625 2.00000 2 -24.1616 2.00000 3 -24.1607 2.00000 4 -24.1598 2.00000 5 -20.7987 2.00000 6 -20.7946 2.00000 7 -20.6095 2.00000 8 -20.5899 2.00000 9 -20.5170 2.00000 10 -20.5033 2.00000 11 -20.4067 2.00000 12 -20.3948 2.00000 13 -20.3928 2.00000 14 -20.3744 2.00000 15 -20.3372 2.00000 16 -20.3035 2.00000 17 -20.3016 2.00000 18 -20.2962 2.00000 19 -20.2850 2.00000 20 -20.2725 2.00000 21 -20.2062 2.00000 22 -20.2055 2.00000 23 -20.2045 2.00000 24 -20.2022 2.00000 25 -20.1226 2.00000 26 -20.1079 2.00000 27 -20.0486 2.00000 28 -20.0423 2.00000 29 -19.9294 2.00000 30 -19.9281 2.00000 31 -19.9245 2.00000 32 -19.9228 2.00000 33 -19.8687 2.00000 34 -19.8683 2.00000 35 -19.8588 2.00000 36 -19.8582 2.00000 37 -19.8148 2.00000 38 -19.8004 2.00000 39 -19.7827 2.00000 40 -19.7714 2.00000 41 -10.0978 2.00000 42 -10.0649 2.00000 43 -10.0507 2.00000 44 -10.0160 2.00000 45 -8.8908 2.00000 46 -8.8798 2.00000 47 -8.7884 2.00000 48 -8.7726 2.00000 49 -8.7436 2.00000 50 -8.7326 2.00000 51 -8.6837 2.00000 52 -8.6759 2.00000 53 -8.5566 2.00000 54 -8.5498 2.00000 55 -8.5337 2.00000 56 -8.5234 2.00000 57 -8.4889 2.00000 58 -8.4847 2.00000 59 -8.4085 2.00000 60 -8.3710 2.00000 61 -8.2461 2.00000 62 -8.2448 2.00000 63 -8.2364 2.00000 64 -8.2128 2.00000 65 -8.0821 2.00000 66 -8.0774 2.00000 67 -8.0398 2.00000 68 -8.0268 2.00000 69 -7.3401 2.00000 70 -7.3212 2.00000 71 -7.3026 2.00000 72 -7.2939 2.00000 73 -7.1434 2.00000 74 -7.0804 2.00000 75 -6.9919 2.00000 76 -6.9090 2.00000 77 -6.7869 2.00000 78 -6.7673 2.00000 79 -6.6569 2.00000 80 -6.6542 2.00000 81 -6.2326 2.00000 82 -6.2207 2.00000 83 -6.1672 2.00000 84 -6.1631 2.00000 85 -5.6723 2.00000 86 -5.6569 2.00000 87 -5.5130 2.00000 88 -5.4934 2.00000 89 -5.3224 2.00000 90 -5.3193 2.00000 91 -5.1353 2.00000 92 -5.1089 2.00000 93 -5.0422 2.00000 94 -5.0379 2.00000 95 -4.9816 2.00000 96 -4.9276 2.00000 97 -4.9206 2.00000 98 -4.9175 2.00000 99 -4.8964 2.00000 100 -4.7967 2.00000 101 -4.7349 2.00000 102 -4.7334 2.00000 103 -4.5575 2.00000 104 -4.5532 2.00000 105 -3.9731 2.00000 106 -3.9592 2.00000 107 -3.9264 2.00000 108 -3.9181 2.00000 109 -3.9052 2.00000 110 -3.8945 2.00000 111 -3.8678 2.00000 112 -3.8558 2.00000 113 -3.7819 2.00000 114 -3.7699 2.00000 115 -3.6922 2.00000 116 -3.6463 2.00000 117 -3.5802 2.00000 118 -3.5682 2.00000 119 -3.5674 2.00000 120 -3.5653 2.00000 121 -3.5355 2.00000 122 -3.5233 2.00000 123 -3.5223 2.00000 124 -3.5158 2.00000 125 -3.3421 2.00000 126 -3.3338 2.00000 127 -3.2834 2.00000 128 -3.2800 2.00000 129 -3.0257 2.00000 130 -3.0242 2.00000 131 -2.6922 2.00000 132 -2.6893 2.00000 133 -2.6378 2.00000 134 -2.6274 2.00000 135 -2.5968 2.00000 136 -2.5839 2.00000 137 -2.4985 2.00000 138 -2.4691 2.00000 139 -2.4472 2.00000 140 -2.4384 2.00000 141 -2.4332 2.00000 142 -2.3749 2.00000 143 -2.2864 2.00000 144 -2.2648 2.00000 145 -2.1183 2.00000 146 -2.1084 2.00000 147 -2.0144 2.00000 148 -1.9937 2.00000 149 -1.8812 2.00000 150 -1.8774 2.00000 151 -1.8714 2.00000 152 -1.8648 2.00000 153 -1.8491 2.00000 154 -1.8489 2.00000 155 -1.8441 2.00000 156 -1.8422 2.00000 157 -1.8019 2.00000 158 -1.7621 2.00000 159 -1.7183 2.00000 160 -1.6907 2.00000 161 3.5272 0.00000 162 3.9299 0.00000 163 4.0021 0.00000 164 4.8267 0.00000 165 5.2862 0.00000 166 6.0124 0.00000 167 6.4293 0.00000 168 6.6007 0.00000 169 6.6323 0.00000 170 6.8050 0.00000 171 6.8282 0.00000 172 6.9295 0.00000 173 6.9303 0.00000 174 6.9944 0.00000 175 7.0635 0.00000 176 7.0762 0.00000 177 7.1587 0.00000 178 7.2220 0.00000 179 7.3329 0.00000 180 7.4964 0.00000 181 7.5598 0.00000 182 7.5902 0.00000 183 7.6827 0.00000 184 7.6869 0.00000 185 7.8270 0.00000 186 7.8306 0.00000 187 7.8807 0.00000 188 7.9947 0.00000 189 8.1163 0.00000 190 8.1875 0.00000 191 8.2676 0.00000 192 8.2895 0.00000 193 8.3814 0.00000 194 8.4063 0.00000 195 8.5828 0.00000 196 8.6172 0.00000 197 8.6498 0.00000 198 8.7450 0.00000 199 8.7702 0.00000 200 8.8224 0.00000 201 8.8599 0.00000 202 8.9623 0.00000 203 8.9753 0.00000 204 9.1147 0.00000 205 9.1277 0.00000 206 9.1725 0.00000 207 9.1972 0.00000 208 9.2157 0.00000 209 9.3984 0.00000 210 9.4111 0.00000 211 9.4205 0.00000 212 9.4669 0.00000 213 9.6483 0.00000 214 9.8171 0.00000 215 9.8531 0.00000 216 9.8561 0.00000 217 9.9538 0.00000 218 10.0099 0.00000 219 10.0352 0.00000 220 10.1519 0.00000 221 10.1557 0.00000 222 10.2356 0.00000 223 10.2548 0.00000 224 10.2939 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1577 2.00000 2 -24.1570 2.00000 3 -24.1564 2.00000 4 -24.1553 2.00000 5 -20.7685 2.00000 6 -20.7674 2.00000 7 -20.6357 2.00000 8 -20.6278 2.00000 9 -20.5132 2.00000 10 -20.5071 2.00000 11 -20.4795 2.00000 12 -20.4462 2.00000 13 -20.4393 2.00000 14 -20.3898 2.00000 15 -20.3504 2.00000 16 -20.3440 2.00000 17 -20.3149 2.00000 18 -20.3040 2.00000 19 -20.2986 2.00000 20 -20.2809 2.00000 21 -20.2568 2.00000 22 -20.2248 2.00000 23 -20.1970 2.00000 24 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20.57391 -0.012903 -0.032912 -0.008210 10.94630 3.24944 15.85222 0.012903 -0.032912 0.008210 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9853460143 eV energy without entropy= -505.9853460143 energy(sigma->0) = -505.98534601 d Force = 0.2351574E-02[-0.153E-02, 0.623E-02] d Energy = 0.2638583E-02-0.287E-03 d Force = 0.2944334E+01[ 0.295E+01, 0.294E+01] d Ewald = 0.3468474E+01-0.524E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1486370E-03 (-0.8546393E-02) number of electron 320.0000054 magnetization augmentation part 24.4723049 magnetization free energy = -0.505985291830E+03 energy without entropy= -0.505985291830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1175609E-03 (-0.1594124E-03) number of electron 320.0000054 magnetization augmentation part 24.4717336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 0.9395 free energy = -0.505985409391E+03 energy without entropy= -0.505985409391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1978972E-04 (-0.3146846E-05) number of electron 320.0000054 magnetization augmentation part 24.4717336 magnetization free energy = -0.505985389602E+03 energy without entropy= -0.505985389602E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3871 2 -39.3871 3 -39.7375 4 -39.7375 5 -95.8359 6 -95.8359 7 -95.8359 8 -95.8359 9 -75.4962 10 -75.4962 11 -75.4962 12 -75.4962 13 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0.000000 -2.00641 -0.00000 12.21060 -0.000000 -0.000000 0.000000 4.06522 3.18366 6.05316 -0.000000 -0.002301 0.000000 7.12723 0.42863 18.21162 -0.000000 0.002301 0.000000 8.32475 3.23221 2.91978 0.013610 -0.003785 -0.051889 9.94254 3.23221 9.08226 -0.013610 -0.003785 0.051889 2.86770 0.38008 21.34500 -0.013610 0.003785 0.051889 1.24991 0.38008 15.18252 0.013610 0.003785 -0.051889 2.25626 0.69236 3.28082 -0.016958 -0.016796 -0.000781 5.87418 0.69236 8.82549 0.016958 -0.016796 0.000781 8.93620 2.91993 20.98395 0.016958 0.016796 0.000781 5.31827 2.91993 15.43928 -0.016958 0.016796 -0.000781 9.34502 3.17952 3.99795 -0.019426 -0.018081 -0.008666 8.92228 3.17952 8.00409 0.019426 -0.018081 0.008666 1.84744 0.43277 20.26683 0.019426 0.018081 0.008666 2.27018 0.43277 16.26069 -0.019426 0.018081 -0.008666 8.97865 3.54665 1.60448 -0.017556 -0.010118 0.041995 9.28864 3.54665 10.39756 0.017556 -0.010118 -0.041995 2.21380 0.06564 22.66030 0.017556 0.010118 -0.041995 1.90382 0.06564 13.86722 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0.029231 0.024257 0.043069 8.24035 1.86772 7.20583 -0.019619 -0.067230 0.003054 10.02694 1.86772 4.79621 0.019619 -0.067230 -0.003054 2.95210 1.74457 17.05895 0.019619 0.067230 -0.003054 1.16551 1.74457 19.46857 -0.019619 0.067230 0.003054 3.09975 0.95856 7.30990 0.006554 0.007560 -0.005617 5.03069 0.95856 4.79642 -0.006554 0.007560 0.005617 8.09271 2.65373 16.95488 -0.006554 -0.007560 0.005617 6.16176 2.65373 19.46836 0.006554 -0.007560 -0.005617 1.88202 1.54641 6.46526 -0.008058 -0.008778 -0.036678 6.24842 1.54641 5.64106 0.008058 -0.008778 0.036678 -0.82642 2.06588 17.90381 0.008058 0.008778 0.036678 4.94403 2.06588 18.62372 -0.008058 0.008778 -0.036678 2.75392 2.37221 3.82005 0.000557 -0.030843 -0.020375 5.37652 2.37221 8.28627 -0.000557 -0.030843 0.020375 -1.69832 1.24008 20.54901 -0.000557 0.030843 0.020375 5.81593 1.24008 15.97851 0.000557 0.030843 -0.020375 7.88465 0.36263 3.69293 0.012712 0.032994 0.004948 0.24579 0.36263 8.41339 -0.012712 0.032994 -0.004948 3.30781 3.24966 20.57185 -0.012712 -0.032994 -0.004948 10.94666 3.24966 15.85139 0.012712 -0.032994 0.004948 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9853896016 eV energy without entropy= -505.9853896016 energy(sigma->0) = -505.98538960 d Force = 0.1057349E-03[-0.824E-04, 0.294E-03] d Energy = 0.4358728E-04 0.621E-04 d Force =-0.5676633E+00[-0.567E+00,-0.568E+00] d Ewald =-0.6686379E+00 0.101E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1941316E-02 (-0.2690607E-01) number of electron 320.0000055 magnetization augmentation part 24.4733525 magnetization free energy = -0.505987350707E+03 energy without entropy= -0.505987350707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.4218467E-03 (-0.5338242E-03) number of electron 320.0000055 magnetization augmentation part 24.4705838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 1.1407 free energy = -0.505987772554E+03 energy without entropy= -0.505987772554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.4447352E-04 (-0.8844388E-05) number of electron 320.0000055 magnetization augmentation part 24.4705838 magnetization free energy = -0.505987728080E+03 energy without entropy= -0.505987728080E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3871 2 -39.3871 3 -39.7401 4 -39.7401 5 -95.8364 6 -95.8364 7 -95.8364 8 -95.8364 9 -75.4940 10 -75.4940 11 -75.4940 12 -75.4940 13 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0.000000 -2.00598 -0.00000 12.21262 0.000000 0.000000 0.000000 4.06479 3.18329 6.05423 0.000000 0.004641 0.000000 7.12659 0.42937 18.21477 0.000000 -0.004641 0.000000 8.32366 3.23252 2.92037 -0.000772 -0.001608 -0.011576 9.94148 3.23252 9.08394 0.000772 -0.001608 0.011576 2.86772 0.38014 21.34863 0.000772 0.001608 0.011576 1.24990 0.38014 15.18506 -0.000772 0.001608 -0.011576 2.25533 0.69272 3.28099 -0.003465 -0.033983 -0.005975 5.87424 0.69272 8.82748 0.003465 -0.033983 0.005975 8.93604 2.91995 20.98802 0.003465 0.033983 0.005975 5.31713 2.91995 15.44153 -0.003465 0.033983 -0.005975 9.34371 3.18068 3.99915 -0.028503 -0.019581 -0.020721 8.92143 3.18068 8.00516 0.028503 -0.019581 0.020721 1.84767 0.43199 20.26985 0.028503 0.019581 0.020721 2.26995 0.43199 16.26384 -0.028503 0.019581 -0.020721 8.97747 3.54627 1.60553 -0.006297 0.001427 0.018741 9.28767 3.54627 10.39878 0.006297 0.001427 -0.018741 2.21391 0.06639 22.66347 0.006297 -0.001427 -0.018741 1.90371 0.06639 13.87023 -0.006297 -0.001427 0.018741 7.63067 1.91138 2.79295 0.026259 0.046319 0.032621 10.63447 1.91138 9.21136 -0.026259 0.046319 -0.032621 3.56071 1.70128 21.47605 -0.026259 -0.046319 -0.032621 0.55691 1.70128 15.05765 0.026259 -0.046319 0.032621 10.84222 1.58340 1.04055 -0.010495 -0.021347 -0.022990 7.42292 1.58340 10.96376 0.010495 -0.021347 0.022990 0.34916 2.02927 23.22845 0.010495 0.021347 0.022990 3.76846 2.02927 13.30524 -0.010495 0.021347 -0.022990 5.17530 2.34807 1.59659 -0.010999 0.007533 -0.018486 2.95427 2.34807 10.51187 0.010999 0.007533 0.018486 6.01607 1.26459 22.67241 0.010999 -0.007533 0.018486 8.23710 1.26459 13.75713 -0.010999 -0.007533 -0.018486 8.14489 0.37921 0.42856 -0.011405 -0.025811 -0.025204 -0.01531 0.37921 11.67991 0.011405 -0.025811 0.025204 -2.02129 -0.37921 23.89253 0.011405 0.025811 0.025204 6.13891 -0.37921 12.64117 -0.011405 0.025811 -0.025204 7.81763 1.06638 6.78182 -0.035675 0.008734 -0.032773 10.44751 1.06638 5.22249 0.035675 0.008734 0.032773 3.37375 2.54628 17.48718 0.035675 -0.008734 0.032773 0.74387 2.54628 19.04651 -0.035675 -0.008734 -0.032773 2.76438 1.76251 6.83649 -0.013779 -0.002897 -0.029713 5.36520 1.76251 5.27198 0.013779 -0.002897 0.029713 8.42700 1.85015 17.43252 0.013779 0.002897 0.029713 5.82618 1.85015 18.99703 -0.013779 0.002897 -0.029713 13.02520 3.19609 4.24066 0.006661 0.020901 0.000691 5.23994 3.19609 7.76365 -0.006661 0.020901 -0.000691 -1.83382 0.41657 20.02834 -0.006661 -0.020901 -0.000691 5.95144 0.41657 16.50536 0.006661 -0.020901 0.000691 1.26008 1.35927 1.93157 -0.039629 0.024814 -0.008296 6.86950 1.35927 10.17689 0.039629 0.024814 0.008296 -0.20426 2.25339 22.44158 0.039629 -0.024814 0.008296 4.32188 2.25339 14.09212 -0.039629 -0.024814 -0.008296 10.23508 2.32744 1.27960 0.010796 -0.014446 0.026425 8.03005 2.32744 10.72472 -0.010796 -0.014446 -0.026425 0.95629 1.28523 22.98941 -0.010796 0.014446 -0.026425 3.16133 1.28523 13.54429 0.010796 0.014446 0.026425 4.66402 1.49949 1.59102 0.013999 -0.003100 -0.004222 3.46556 1.49949 10.51745 -0.013999 -0.003100 0.004222 6.52736 2.11317 22.67799 -0.013999 0.003100 0.004222 7.72582 2.11317 13.75156 0.013999 0.003100 -0.004222 5.98781 2.18711 2.13210 -0.012091 -0.014611 -0.022578 2.14177 2.18711 9.97637 0.012091 -0.014611 0.022578 5.20357 1.42555 22.13691 0.012091 0.014611 0.022578 9.04961 1.42555 14.29264 -0.012091 0.014611 -0.022578 7.87567 0.95716 1.17498 0.012648 0.019675 0.035670 0.25391 0.95716 10.93349 -0.012648 0.019675 -0.035670 3.31571 2.65550 23.09403 -0.012648 -0.019675 -0.035670 10.93747 2.65550 13.33552 0.012648 -0.019675 0.035670 7.37098 0.23679 -0.15716 -0.002159 -0.007291 -0.036283 0.75859 0.23679 12.26563 0.002159 -0.007291 0.036283 7.83235 3.37588 0.00093 0.002159 0.007291 0.036283 10.43278 3.37588 12.00338 -0.002159 0.007291 -0.036283 7.18798 0.72723 7.46528 0.032885 -0.016615 0.037072 0.94160 0.72723 4.64319 -0.032885 -0.016615 -0.037072 4.00340 2.88543 16.80373 -0.032885 0.016615 -0.037072 10.24978 2.88543 19.62582 0.032885 0.016615 0.037072 8.23872 1.86698 7.20717 0.000670 -0.026609 0.024055 10.02642 1.86698 4.79715 -0.000670 -0.026609 -0.024055 2.95266 1.74568 17.06184 -0.000670 0.026609 -0.024055 1.16496 1.74568 19.47186 0.000670 0.026609 0.024055 3.09924 0.95914 7.31029 0.004638 0.007872 -0.005453 5.03034 0.95914 4.79818 -0.004638 0.007872 0.005453 8.09214 2.65353 16.95872 -0.004638 -0.007872 0.005453 6.16104 2.65353 19.47083 0.004638 -0.007872 -0.005453 1.88207 1.54513 6.46340 -0.014394 -0.009175 -0.036965 6.24751 1.54513 5.64507 0.014394 -0.009175 0.036965 -0.82625 2.06754 17.90976 0.014394 0.009175 0.036965 4.94387 2.06754 18.62394 -0.014394 0.009175 -0.036965 2.75409 2.37318 3.81998 0.000928 -0.024212 -0.013510 5.37549 2.37318 8.28848 -0.000928 -0.024212 0.013510 -1.69827 1.23949 20.55317 -0.000928 0.024212 0.013510 5.81589 1.23949 15.98053 0.000928 0.024212 -0.013510 7.88428 0.36353 3.69275 0.014276 0.019488 0.019493 0.24530 0.36353 8.41571 -0.014276 0.019488 -0.019493 3.30710 3.24913 20.57626 -0.014276 -0.019488 -0.019493 10.94608 3.24913 15.85329 0.014276 -0.019488 0.019493 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9877280802 eV energy without entropy= -505.9877280802 energy(sigma->0) = -505.98772808 d Force = 0.2247206E-02[ 0.169E-02, 0.281E-02] d Energy = 0.2338479E-02-0.913E-04 d Force =-0.2468161E+00[-0.247E+00,-0.247E+00] d Ewald =-0.6931864E+00 0.446E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002338 1 .order -0.002347 -0.002890 -0.001804 (g-gl).g = 0.965E-02 g.g = 0.941E-02 gl.gl = 0.141E-01 g(Force) = 0.907E-02 g(Stress)= 0.343E-03 ortho = 0.668E-03 gamma = 0.68409 trial = 0.29283 opt step = 0.77935 (harmonic = 0.77935) maximal distance =0.00789509 next E = -505.989235 (d E = -0.00385) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3781478E-03 (-0.7294993E-01) number of electron 320.0000058 magnetization augmentation part 24.4730972 magnetization free energy = -0.505988150702E+03 energy without entropy= -0.505988150702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1080158E-02 (-0.1382022E-02) number of electron 320.0000058 magnetization augmentation part 24.4684818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 1.1788 free energy = -0.505989230860E+03 energy without entropy= -0.505989230860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1063615E-03 (-0.2579507E-04) number of electron 320.0000058 magnetization augmentation part 24.4679397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5879 1.0215 2.1543 free energy = -0.505989124498E+03 energy without entropy= -0.505989124498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1015946E-04 (-0.1436416E-04) number of electron 320.0000058 magnetization augmentation part 24.4679397 magnetization free energy = -0.505989114339E+03 energy without entropy= -0.505989114339E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3873 2 -39.3873 3 -39.7450 4 -39.7450 5 -95.8364 6 -95.8364 7 -95.8364 8 -95.8364 9 -75.4897 10 -75.4897 11 -75.4897 12 -75.4897 13 -75.4371 14 -75.4371 15 -75.4371 16 -75.4371 17 -75.4414 18 -75.4414 19 -75.4414 20 -75.4414 21 -75.4771 22 -75.4771 23 -75.4771 24 -75.4771 25 -75.5291 26 -75.5291 27 -75.5291 28 -75.5291 29 -75.3518 30 -75.3518 31 -75.3518 32 -75.3518 33 -75.6784 34 -75.6784 35 -75.6784 36 -75.6784 37 -75.9862 38 -75.9862 39 -75.9862 40 -75.9862 41 -75.6949 42 -75.6950 43 -75.6949 44 -75.6950 45 -75.7509 46 -75.7509 47 -75.7509 48 -75.7509 49 -39.0717 50 -39.0717 51 -39.0717 52 -39.0717 53 -39.0080 54 -39.0080 55 -39.0080 56 -39.0080 57 -38.7667 58 -38.7668 59 -38.7667 60 -38.7668 61 -38.9569 62 -38.9569 63 -38.9569 64 -38.9569 65 -39.3021 66 -39.3021 67 -39.3021 68 -39.3021 69 -39.2761 70 -39.2761 71 -39.2761 72 -39.2761 73 -39.4319 74 -39.4320 75 -39.4319 76 -39.4320 77 -39.1592 78 -39.1592 79 -39.1592 80 -39.1592 81 -39.0353 82 -39.0353 83 -39.0353 84 -39.0353 85 -39.3219 86 -39.3219 87 -39.3219 88 -39.3219 89 -39.2664 90 -39.2664 91 -39.2664 92 -39.2664 93 -39.2003 94 -39.2002 95 -39.2003 96 -39.2002 E-fermi : -1.4310 XC(G=0): -8.1500 alpha+bet : -6.5206 Fermi energy: -1.4309569761 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1620 2.00000 2 -24.1610 2.00000 3 -24.1602 2.00000 4 -24.1592 2.00000 5 -20.8079 2.00000 6 -20.8040 2.00000 7 -20.6213 2.00000 8 -20.6046 2.00000 9 -20.5180 2.00000 10 -20.5078 2.00000 11 -20.3978 2.00000 12 -20.3891 2.00000 13 -20.3825 2.00000 14 -20.3694 2.00000 15 -20.3376 2.00000 16 -20.3040 2.00000 17 -20.3038 2.00000 18 -20.2973 2.00000 19 -20.2858 2.00000 20 -20.2724 2.00000 21 -20.2037 2.00000 22 -20.2022 2.00000 23 -20.2019 2.00000 24 -20.1988 2.00000 25 -20.1193 2.00000 26 -20.1049 2.00000 27 -20.0458 2.00000 28 -20.0393 2.00000 29 -19.9169 2.00000 30 -19.9152 2.00000 31 -19.9142 2.00000 32 -19.9105 2.00000 33 -19.8680 2.00000 34 -19.8665 2.00000 35 -19.8622 2.00000 36 -19.8603 2.00000 37 -19.8218 2.00000 38 -19.8085 2.00000 39 -19.7947 2.00000 40 -19.7825 2.00000 41 -10.0971 2.00000 42 -10.0644 2.00000 43 -10.0497 2.00000 44 -10.0153 2.00000 45 -8.8944 2.00000 46 -8.8828 2.00000 47 -8.7821 2.00000 48 -8.7656 2.00000 49 -8.7345 2.00000 50 -8.7326 2.00000 51 -8.6795 2.00000 52 -8.6761 2.00000 53 -8.5535 2.00000 54 -8.5479 2.00000 55 -8.5353 2.00000 56 -8.5233 2.00000 57 -8.4904 2.00000 58 -8.4850 2.00000 59 -8.4072 2.00000 60 -8.3705 2.00000 61 -8.2505 2.00000 62 -8.2487 2.00000 63 -8.2396 2.00000 64 -8.2182 2.00000 65 -8.0759 2.00000 66 -8.0704 2.00000 67 -8.0308 2.00000 68 -8.0182 2.00000 69 -7.3398 2.00000 70 -7.3204 2.00000 71 -7.3021 2.00000 72 -7.2934 2.00000 73 -7.1473 2.00000 74 -7.0836 2.00000 75 -6.9952 2.00000 76 -6.9136 2.00000 77 -6.7833 2.00000 78 -6.7668 2.00000 79 -6.6587 2.00000 80 -6.6541 2.00000 81 -6.2302 2.00000 82 -6.2180 2.00000 83 -6.1696 2.00000 84 -6.1662 2.00000 85 -5.6728 2.00000 86 -5.6574 2.00000 87 -5.5135 2.00000 88 -5.4941 2.00000 89 -5.3252 2.00000 90 -5.3238 2.00000 91 -5.1361 2.00000 92 -5.1075 2.00000 93 -5.0440 2.00000 94 -5.0417 2.00000 95 -4.9882 2.00000 96 -4.9339 2.00000 97 -4.9272 2.00000 98 -4.9226 2.00000 99 -4.8967 2.00000 100 -4.7966 2.00000 101 -4.7360 2.00000 102 -4.7349 2.00000 103 -4.5614 2.00000 104 -4.5577 2.00000 105 -3.9686 2.00000 106 -3.9594 2.00000 107 -3.9273 2.00000 108 -3.9196 2.00000 109 -3.9058 2.00000 110 -3.8954 2.00000 111 -3.8671 2.00000 112 -3.8518 2.00000 113 -3.7863 2.00000 114 -3.7735 2.00000 115 -3.6955 2.00000 116 -3.6463 2.00000 117 -3.5816 2.00000 118 -3.5691 2.00000 119 -3.5686 2.00000 120 -3.5661 2.00000 121 -3.5366 2.00000 122 -3.5248 2.00000 123 -3.5231 2.00000 124 -3.5168 2.00000 125 -3.3422 2.00000 126 -3.3339 2.00000 127 -3.2882 2.00000 128 -3.2850 2.00000 129 -3.0304 2.00000 130 -3.0289 2.00000 131 -2.6988 2.00000 132 -2.6963 2.00000 133 -2.6382 2.00000 134 -2.6276 2.00000 135 -2.5971 2.00000 136 -2.5836 2.00000 137 -2.4973 2.00000 138 -2.4670 2.00000 139 -2.4486 2.00000 140 -2.4377 2.00000 141 -2.4359 2.00000 142 -2.3737 2.00000 143 -2.2888 2.00000 144 -2.2667 2.00000 145 -2.1217 2.00000 146 -2.1115 2.00000 147 -2.0150 2.00000 148 -1.9941 2.00000 149 -1.8799 2.00000 150 -1.8771 2.00000 151 -1.8733 2.00000 152 -1.8659 2.00000 153 -1.8523 2.00000 154 -1.8495 2.00000 155 -1.8462 2.00000 156 -1.8461 2.00000 157 -1.8020 2.00000 158 -1.7627 2.00000 159 -1.7212 2.00000 160 -1.6934 2.00000 161 3.5234 0.00000 162 3.9280 0.00000 163 3.9945 0.00000 164 4.8193 0.00000 165 5.2818 0.00000 166 6.0060 0.00000 167 6.4189 0.00000 168 6.5984 0.00000 169 6.6262 0.00000 170 6.8077 0.00000 171 6.8256 0.00000 172 6.9258 0.00000 173 6.9272 0.00000 174 6.9908 0.00000 175 7.0598 0.00000 176 7.0724 0.00000 177 7.1563 0.00000 178 7.2217 0.00000 179 7.3350 0.00000 180 7.5006 0.00000 181 7.5613 0.00000 182 7.5985 0.00000 183 7.6767 0.00000 184 7.6832 0.00000 185 7.8294 0.00000 186 7.8306 0.00000 187 7.8758 0.00000 188 7.9928 0.00000 189 8.1146 0.00000 190 8.1878 0.00000 191 8.2641 0.00000 192 8.2829 0.00000 193 8.3747 0.00000 194 8.4058 0.00000 195 8.5764 0.00000 196 8.6116 0.00000 197 8.6439 0.00000 198 8.7367 0.00000 199 8.7616 0.00000 200 8.8142 0.00000 201 8.8624 0.00000 202 8.9522 0.00000 203 8.9665 0.00000 204 9.1085 0.00000 205 9.1188 0.00000 206 9.1686 0.00000 207 9.1942 0.00000 208 9.2104 0.00000 209 9.3886 0.00000 210 9.4033 0.00000 211 9.4125 0.00000 212 9.4601 0.00000 213 9.6424 0.00000 214 9.8086 0.00000 215 9.8476 0.00000 216 9.8506 0.00000 217 9.9451 0.00000 218 10.0069 0.00000 219 10.0329 0.00000 220 10.1515 0.00000 221 10.1524 0.00000 222 10.2354 0.00000 223 10.2571 0.00000 224 10.2926 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1572 2.00000 2 -24.1565 2.00000 3 -24.1558 2.00000 4 -24.1548 2.00000 5 -20.7771 2.00000 6 -20.7761 2.00000 7 -20.6471 2.00000 8 -20.6402 2.00000 9 -20.5121 2.00000 10 -20.5079 2.00000 11 -20.4743 2.00000 12 -20.4427 2.00000 13 -20.4345 2.00000 14 -20.3860 2.00000 15 -20.3510 2.00000 16 -20.3421 2.00000 17 -20.3146 2.00000 18 -20.3021 2.00000 19 -20.2979 2.00000 20 -20.2817 2.00000 21 -20.2566 2.00000 22 -20.2277 2.00000 23 -20.1966 2.00000 24 -20.1841 2.00000 25 -20.1536 2.00000 26 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----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9891143388 eV energy without entropy= -505.9891143388 energy(sigma->0) = -505.98911434 d Force = 0.1209808E-02[-0.387E-03, 0.281E-02] d Energy = 0.1386259E-02-0.176E-03 d Force =-0.4101687E+00[-0.410E+00,-0.410E+00] d Ewald =-0.1150410E+01 0.740E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1331455E-02 (-0.1202549E-01) number of electron 320.0000058 magnetization augmentation part 24.4704525 magnetization free energy = -0.505990455953E+03 energy without entropy= -0.505990455953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1648048E-03 (-0.2218418E-03) number of electron 320.0000058 magnetization augmentation part 24.4680158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 1.0658 free energy = -0.505990620758E+03 energy without entropy= -0.505990620758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1677439E-04 (-0.3206255E-05) number of electron 320.0000058 magnetization augmentation part 24.4680158 magnetization free energy = -0.505990603984E+03 energy without entropy= -0.505990603984E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3882 2 -39.3882 3 -39.7462 4 -39.7462 5 -95.8372 6 -95.8372 7 -95.8372 8 -95.8372 9 -75.4903 10 -75.4903 11 -75.4903 12 -75.4903 13 -75.4371 14 -75.4371 15 -75.4371 16 -75.4371 17 -75.4410 18 -75.4410 19 -75.4410 20 -75.4410 21 -75.4786 22 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----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9906039836 eV energy without entropy= -505.9906039836 energy(sigma->0) = -505.99060398 d Force = 0.1414604E-02[ 0.137E-02, 0.146E-02] d Energy = 0.1489645E-02-0.750E-04 d Force =-0.7540110E+00[-0.753E+00,-0.755E+00] d Ewald =-0.1125401E+01 0.371E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001490 1 .order -0.001482 -0.001528 -0.001436 (g-gl).g = 0.188E-01 g.g = 0.180E-01 gl.gl = 0.941E-02 g(Force) = 0.177E-01 g(Stress)= 0.247E-03 ortho =-0.556E-03 gamma = 1.99788 trial = 0.09051 opt step = 0.36204 (harmonic = 1.51605) maximal distance =0.00801812 next E = -506.001909 (d E = -0.01279) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2329321E-02 (-0.1071784E+00) number of electron 320.0000061 magnetization augmentation part 24.4740853 magnetization free energy = -0.505992950079E+03 energy without entropy= -0.505992950079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1369994E-02 (-0.1912676E-02) number of electron 320.0000061 magnetization augmentation part 24.4669619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 1.0722 free energy = -0.505994320073E+03 energy without entropy= -0.505994320073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1643327E-03 (-0.3146147E-04) number of electron 320.0000061 magnetization augmentation part 24.4668942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 1.0146 2.1239 free energy = -0.505994155740E+03 energy without entropy= -0.505994155740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.1895215E-04 (-0.2671042E-04) number of electron 320.0000061 magnetization augmentation part 24.4668942 magnetization free energy = -0.505994136788E+03 energy without entropy= -0.505994136788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3880 2 -39.3880 3 -39.7538 4 -39.7538 5 -95.8336 6 -95.8336 7 -95.8336 8 -95.8336 9 -75.4898 10 -75.4898 11 -75.4898 12 -75.4898 13 -75.4377 14 -75.4377 15 -75.4377 16 -75.4377 17 -75.4355 18 -75.4354 19 -75.4355 20 -75.4354 21 -75.4803 22 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0.408E+01 0.842E-04 0.505E-03 -.749E-03 0.662E+01 -.401E+02 0.378E+02 -.720E+01 0.465E+02 -.424E+02 0.594E+00 -.634E+01 0.466E+01 0.502E-03 0.616E-03 -.301E-03 -.662E+01 -.401E+02 -.378E+02 0.720E+01 0.465E+02 0.424E+02 -.594E+00 -.634E+01 -.466E+01 -.502E-03 0.616E-03 0.301E-03 -.662E+01 0.401E+02 -.378E+02 0.720E+01 -.465E+02 0.424E+02 -.594E+00 0.634E+01 -.466E+01 -.502E-03 -.616E-03 0.301E-03 0.662E+01 0.401E+02 0.378E+02 -.720E+01 -.465E+02 -.424E+02 0.594E+00 0.634E+01 0.466E+01 0.502E-03 -.616E-03 -.301E-03 ----------------------------------------------------------------------------------------------- 0.598E-10 -.186E-10 -.144E-09 -.229E-12 0.156E-12 0.256E-12 -.198E-13 -.266E-14 0.124E-13 -.645E-11 0.982E-11 0.603E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 -2.00491 -0.00000 12.22220 -0.000000 0.000000 -0.000000 4.06262 3.18199 6.05898 -0.000000 0.026377 -0.000000 7.12278 0.43214 18.22907 0.000000 -0.026377 -0.000000 8.31844 3.23379 2.92362 -0.013997 0.026171 0.021961 9.93693 3.23379 9.09011 0.013997 0.026171 -0.021961 2.86695 0.38033 21.36443 0.013997 -0.026171 -0.021961 1.24846 0.38033 15.19794 -0.013997 -0.026171 0.021961 2.25165 0.69308 3.28154 0.013290 -0.055727 -0.011844 5.87359 0.69308 8.83643 -0.013290 -0.055727 0.011844 8.93375 2.92105 21.00651 -0.013290 0.055727 0.011844 5.31181 2.92105 15.45162 0.013290 0.055727 -0.011844 9.33721 3.18504 4.00318 -0.016633 -0.024672 -0.009665 8.91816 3.18504 8.01055 0.016633 -0.024672 0.009665 1.84818 0.42908 20.28487 0.016633 0.024672 0.009665 2.26724 0.42908 16.27750 -0.016633 0.024672 -0.009665 8.97268 3.54501 1.60907 0.012194 0.032094 -0.020721 9.28270 3.54501 10.40466 -0.012194 0.032094 0.020721 2.21272 0.06911 22.67898 -0.012194 -0.032094 0.020721 1.90270 0.06911 13.88339 0.012194 -0.032094 -0.020721 7.62889 1.91153 2.79673 -0.005474 0.021633 0.022824 10.62649 1.91153 9.21700 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0.006094 7.71996 2.11576 13.75902 0.045450 -0.059015 -0.006094 5.98604 2.18230 2.12696 -0.003920 0.000044 -0.013254 2.13919 2.18230 9.99101 0.003920 0.000044 0.013254 5.19936 1.43182 22.16109 0.003920 -0.000044 0.013254 9.04620 1.43182 14.29704 -0.003920 -0.000044 -0.013254 7.87490 0.95219 1.17512 0.011269 0.003121 0.004219 0.25033 0.95219 10.94285 -0.011269 0.003121 -0.004219 3.31049 2.66194 23.11293 -0.011269 -0.003121 -0.004219 10.93506 2.66194 13.34520 0.011269 -0.003121 0.004219 7.36313 0.24030 -0.16076 0.012176 -0.005155 -0.028311 0.76211 0.24030 12.27872 -0.012176 -0.005155 0.028311 7.83209 3.37383 0.00441 -0.012176 0.005155 0.028311 10.42329 3.37383 12.00933 0.012176 0.005155 -0.028311 7.19029 0.72035 7.47830 0.030441 -0.003057 0.023202 0.93495 0.72035 4.63966 -0.030441 -0.003057 -0.023202 3.99511 2.89378 16.80975 -0.030441 0.003057 -0.023202 10.25045 2.89378 19.64839 0.030441 0.003057 0.023202 8.23210 1.86461 7.21392 0.037900 0.047607 0.054463 10.02328 1.86461 4.79981 -0.037900 0.047607 -0.054463 2.95330 1.74952 17.07413 -0.037900 -0.047607 -0.054463 1.16212 1.74952 19.48824 0.037900 -0.047607 0.054463 3.09670 0.96168 7.31225 -0.006303 0.011281 -0.008674 5.02853 0.96168 4.80571 0.006303 0.011281 0.008674 8.08869 2.65245 16.97580 0.006303 -0.011281 0.008674 6.15687 2.65245 19.48234 -0.006303 -0.011281 -0.008674 1.88140 1.53959 6.45552 -0.019082 -0.007587 -0.031943 6.24383 1.53959 5.66245 0.019082 -0.007587 0.031943 -0.82614 2.07454 17.93677 0.019082 0.007587 0.031943 4.94156 2.07454 18.62560 -0.019082 0.007587 -0.031943 2.75458 2.37693 3.81989 0.004883 0.021341 0.019502 5.37065 2.37693 8.29807 -0.004883 0.021341 -0.019502 -1.69933 1.23720 20.57239 -0.004883 -0.021341 -0.019502 5.81475 1.23720 15.98998 0.004883 -0.021341 0.019502 7.88279 0.36720 3.69264 0.016161 -0.002684 0.046964 0.24245 0.36720 8.42533 -0.016161 -0.002684 -0.046964 3.30261 3.24693 20.59541 -0.016161 0.002684 -0.046964 10.94295 3.24693 15.86272 0.016161 0.002684 0.046964 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9941367881 eV energy without entropy= -505.9941367881 energy(sigma->0) = -505.99413679 d Force = 0.3261741E-02[ 0.242E-02, 0.410E-02] d Energy = 0.3532805E-02-0.271E-03 d Force =-0.2251168E+01[-0.224E+01,-0.226E+01] d Ewald =-0.3363706E+01 0.111E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2113444E-02 (-0.4315666E+00) number of electron 320.0000062 magnetization augmentation part 24.4788186 magnetization free energy = -0.505992042296E+03 energy without entropy= -0.505992042296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.5650523E-02 (-0.7786598E-02) number of electron 320.0000062 magnetization augmentation part 24.4649595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0673 1.0673 free energy = -0.505997692820E+03 energy without entropy= -0.505997692820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6743543E-03 (-0.1293508E-03) number of electron 320.0000062 magnetization augmentation part 24.4646961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 1.0185 2.0561 free energy = -0.505997018465E+03 energy without entropy= -0.505997018465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.8409633E-04 (-0.1009853E-03) number of electron 320.0000062 magnetization augmentation part 24.4670720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 2.3146 1.0032 1.0032 free energy = -0.505996934369E+03 energy without entropy= -0.505996934369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) :-0.1758583E-04 (-0.1452235E-04) number of electron 320.0000062 magnetization augmentation part 24.4670720 magnetization free energy = -0.505996951955E+03 energy without entropy= -0.505996951955E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3870 2 -39.3870 3 -39.7693 4 -39.7693 5 -95.8317 6 -95.8317 7 -95.8317 8 -95.8317 9 -75.4900 10 -75.4900 11 -75.4900 12 -75.4900 13 -75.4383 14 -75.4383 15 -75.4383 16 -75.4383 17 -75.4259 18 -75.4259 19 -75.4259 20 -75.4259 21 -75.4848 22 -75.4848 23 -75.4848 24 -75.4848 25 -75.5206 26 -75.5206 27 -75.5206 28 -75.5206 29 -75.3618 30 -75.3618 31 -75.3618 32 -75.3618 33 -75.6891 34 -75.6891 35 -75.6891 36 -75.6891 37 -76.0087 38 -76.0087 39 -76.0087 40 -76.0087 41 -75.7020 42 -75.7020 43 -75.7020 44 -75.7020 45 -75.7552 46 -75.7552 47 -75.7552 48 -75.7552 49 -39.0700 50 -39.0700 51 -39.0700 52 -39.0700 53 -38.9898 54 -38.9898 55 -38.9898 56 -38.9898 57 -38.7793 58 -38.7794 59 -38.7793 60 -38.7794 61 -38.9566 62 -38.9567 63 -38.9566 64 -38.9567 65 -39.2833 66 -39.2833 67 -39.2833 68 -39.2833 69 -39.2882 70 -39.2882 71 -39.2882 72 -39.2882 73 -39.4407 74 -39.4407 75 -39.4407 76 -39.4407 77 -39.1855 78 -39.1855 79 -39.1855 80 -39.1855 81 -39.0433 82 -39.0433 83 -39.0433 84 -39.0433 85 -39.3043 86 -39.3043 87 -39.3043 88 -39.3043 89 -39.2532 90 -39.2532 91 -39.2532 92 -39.2532 93 -39.1987 94 -39.1987 95 -39.1987 96 -39.1987 E-fermi : -1.4495 XC(G=0): -8.1450 alpha+bet : -6.5138 Fermi energy: -1.4495183738 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1755 2.00000 2 -24.1746 2.00000 3 -24.1738 2.00000 4 -24.1729 2.00000 5 -20.8212 2.00000 6 -20.8176 2.00000 7 -20.6382 2.00000 8 -20.6253 2.00000 9 -20.5186 2.00000 10 -20.5126 2.00000 11 -20.3931 2.00000 12 -20.3874 2.00000 13 -20.3763 2.00000 14 -20.3684 2.00000 15 -20.3378 2.00000 16 -20.3029 2.00000 17 -20.3008 2.00000 18 -20.2933 2.00000 19 -20.2894 2.00000 20 -20.2741 2.00000 21 -20.2031 2.00000 22 -20.2013 2.00000 23 -20.2007 2.00000 24 -20.1975 2.00000 25 -20.1273 2.00000 26 -20.1136 2.00000 27 -20.0540 2.00000 28 -20.0480 2.00000 29 -19.9247 2.00000 30 -19.9235 2.00000 31 -19.9201 2.00000 32 -19.9177 2.00000 33 -19.8806 2.00000 34 -19.8795 2.00000 35 -19.8649 2.00000 36 -19.8643 2.00000 37 -19.8251 2.00000 38 -19.8112 2.00000 39 -19.7890 2.00000 40 -19.7783 2.00000 41 -10.0873 2.00000 42 -10.0548 2.00000 43 -10.0397 2.00000 44 -10.0054 2.00000 45 -8.8885 2.00000 46 -8.8776 2.00000 47 -8.7795 2.00000 48 -8.7637 2.00000 49 -8.7271 2.00000 50 -8.7241 2.00000 51 -8.6764 2.00000 52 -8.6735 2.00000 53 -8.5452 2.00000 54 -8.5440 2.00000 55 -8.5334 2.00000 56 -8.5179 2.00000 57 -8.4896 2.00000 58 -8.4830 2.00000 59 -8.4055 2.00000 60 -8.3707 2.00000 61 -8.2561 2.00000 62 -8.2549 2.00000 63 -8.2438 2.00000 64 -8.2247 2.00000 65 -8.0711 2.00000 66 -8.0643 2.00000 67 -8.0261 2.00000 68 -8.0136 2.00000 69 -7.3412 2.00000 70 -7.3211 2.00000 71 -7.3035 2.00000 72 -7.2952 2.00000 73 -7.1500 2.00000 74 -7.0855 2.00000 75 -7.0000 2.00000 76 -6.9206 2.00000 77 -6.7788 2.00000 78 -6.7618 2.00000 79 -6.6591 2.00000 80 -6.6569 2.00000 81 -6.2299 2.00000 82 -6.2194 2.00000 83 -6.1809 2.00000 84 -6.1757 2.00000 85 -5.6841 2.00000 86 -5.6695 2.00000 87 -5.5246 2.00000 88 -5.5057 2.00000 89 -5.3292 2.00000 90 -5.3271 2.00000 91 -5.1432 2.00000 92 -5.1082 2.00000 93 -5.0525 2.00000 94 -5.0481 2.00000 95 -4.9907 2.00000 96 -4.9485 2.00000 97 -4.9401 2.00000 98 -4.9250 2.00000 99 -4.9032 2.00000 100 -4.8061 2.00000 101 -4.7412 2.00000 102 -4.7398 2.00000 103 -4.5742 2.00000 104 -4.5695 2.00000 105 -3.9710 2.00000 106 -3.9675 2.00000 107 -3.9344 2.00000 108 -3.9248 2.00000 109 -3.9146 2.00000 110 -3.9048 2.00000 111 -3.8730 2.00000 112 -3.8586 2.00000 113 -3.7899 2.00000 114 -3.7749 2.00000 115 -3.6984 2.00000 116 -3.6489 2.00000 117 -3.5870 2.00000 118 -3.5765 2.00000 119 -3.5750 2.00000 120 -3.5725 2.00000 121 -3.5389 2.00000 122 -3.5277 2.00000 123 -3.5234 2.00000 124 -3.5188 2.00000 125 -3.3537 2.00000 126 -3.3454 2.00000 127 -3.3102 2.00000 128 -3.3074 2.00000 129 -3.0346 2.00000 130 -3.0332 2.00000 131 -2.7193 2.00000 132 -2.7171 2.00000 133 -2.6448 2.00000 134 -2.6322 2.00000 135 -2.5999 2.00000 136 -2.5837 2.00000 137 -2.5014 2.00000 138 -2.4718 2.00000 139 -2.4575 2.00000 140 -2.4438 2.00000 141 -2.4404 2.00000 142 -2.3742 2.00000 143 -2.2963 2.00000 144 -2.2731 2.00000 145 -2.1243 2.00000 146 -2.1143 2.00000 147 -2.0141 2.00000 148 -1.9944 2.00000 149 -1.8808 2.00000 150 -1.8793 2.00000 151 -1.8708 2.00000 152 -1.8658 2.00000 153 -1.8542 2.00000 154 -1.8539 2.00000 155 -1.8486 2.00000 156 -1.8467 2.00000 157 -1.7984 2.00000 158 -1.7598 2.00000 159 -1.7203 2.00000 160 -1.6925 2.00000 161 3.5156 0.00000 162 3.9190 0.00000 163 3.9857 0.00000 164 4.8073 0.00000 165 5.2713 0.00000 166 5.9889 0.00000 167 6.4118 0.00000 168 6.5895 0.00000 169 6.6194 0.00000 170 6.8010 0.00000 171 6.8286 0.00000 172 6.9322 0.00000 173 6.9340 0.00000 174 6.9988 0.00000 175 7.0727 0.00000 176 7.0882 0.00000 177 7.1708 0.00000 178 7.2294 0.00000 179 7.3381 0.00000 180 7.5137 0.00000 181 7.5752 0.00000 182 7.6167 0.00000 183 7.6806 0.00000 184 7.6897 0.00000 185 7.8308 0.00000 186 7.8386 0.00000 187 7.8717 0.00000 188 7.9993 0.00000 189 8.1158 0.00000 190 8.1838 0.00000 191 8.2639 0.00000 192 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-0.050891 3.29764 3.24494 20.61316 -0.014474 0.002809 -0.050891 10.93970 3.24494 15.87214 0.014474 0.002809 0.050891 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9969519548 eV energy without entropy= -505.9969519548 energy(sigma->0) = -505.99695195 d Force = 0.2419930E-02[-0.426E-05, 0.484E-02] d Energy = 0.2815167E-02-0.395E-03 d Force =-0.4453627E+01[-0.442E+01,-0.449E+01] d Ewald =-0.6671439E+01 0.222E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2231515E-02 (-0.8139356E-01) number of electron 320.0000060 magnetization augmentation part 24.4746853 magnetization free energy = -0.505999165883E+03 energy without entropy= -0.505999165883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1195312E-02 (-0.1652311E-02) number of electron 320.0000060 magnetization augmentation part 24.4693032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 1.1112 free energy = -0.506000361195E+03 energy without entropy= -0.506000361195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1228432E-03 (-0.3658881E-04) number of electron 320.0000060 magnetization augmentation part 24.4688368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 1.0721 1.8386 free energy = -0.506000238352E+03 energy without entropy= -0.506000238352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2016170E-04 (-0.1326728E-04) number of electron 320.0000060 magnetization augmentation part 24.4688368 magnetization free energy = -0.506000218190E+03 energy without entropy= -0.506000218190E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3924 2 -39.3924 3 -39.7746 4 -39.7746 5 -95.8311 6 -95.8311 7 -95.8311 8 -95.8311 9 -75.4944 10 -75.4944 11 -75.4944 12 -75.4944 13 -75.4369 14 -75.4369 15 -75.4369 16 -75.4369 17 -75.4269 18 -75.4269 19 -75.4269 20 -75.4269 21 -75.4761 22 -75.4761 23 -75.4761 24 -75.4761 25 -75.5255 26 -75.5255 27 -75.5255 28 -75.5255 29 -75.3675 30 -75.3675 31 -75.3675 32 -75.3675 33 -75.6944 34 -75.6944 35 -75.6944 36 -75.6944 37 -76.0118 38 -76.0118 39 -76.0118 40 -76.0118 41 -75.7006 42 -75.7006 43 -75.7006 44 -75.7006 45 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0.714E+01 -.463E+02 0.421E+02 -.589E+00 0.635E+01 -.464E+01 -.490E-03 0.491E-03 0.895E-03 0.656E+01 0.400E+02 0.375E+02 -.714E+01 -.463E+02 -.421E+02 0.589E+00 0.635E+01 0.464E+01 0.490E-03 0.492E-03 -.895E-03 ----------------------------------------------------------------------------------------------- 0.593E-11 0.418E-10 0.851E-11 0.799E-13 0.142E-13 0.284E-12 -.910E-14 0.977E-14 -.622E-14 -.191E-11 -.539E-11 -.286E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 -2.00470 -0.00000 12.23525 -0.000000 0.000000 0.000000 4.05951 3.18087 6.06501 -0.000000 0.038820 0.000000 7.11667 0.43484 18.24765 0.000000 -0.038820 0.000000 8.31161 3.23595 2.92760 0.011561 0.000459 -0.033238 9.93113 3.23595 9.09719 -0.011561 0.000459 0.033238 2.86456 0.37976 21.38505 -0.011561 -0.000459 0.033238 1.24505 0.37976 15.21547 0.011561 -0.000459 -0.033238 2.24712 0.69196 3.28193 -0.011755 -0.023714 -0.002288 5.87190 0.69196 8.84809 0.011755 -0.023714 0.002288 8.92905 2.92375 21.03072 0.011755 0.023714 0.002288 5.30428 2.92375 15.46457 -0.011755 0.023714 -0.002288 9.32866 3.18967 4.00755 0.022673 -0.026631 0.031460 8.91408 3.18967 8.01724 -0.022673 -0.026631 -0.031460 1.84752 0.42604 20.30511 -0.022673 0.026631 -0.031460 2.26209 0.42604 16.29541 0.022673 0.026631 0.031460 8.96720 3.54406 1.61231 0.005961 0.046866 -0.011202 9.27554 3.54406 10.41248 -0.005961 0.046866 0.011202 2.20898 0.07165 22.70034 -0.005961 -0.046866 0.011202 1.90063 0.07165 13.90018 0.005961 -0.046866 -0.011202 7.62646 1.91208 2.80166 -0.040545 -0.008985 0.009974 10.61628 1.91208 9.22313 0.040545 -0.008985 -0.009974 3.54971 1.70363 21.51099 0.040545 0.008985 -0.009974 0.55989 1.70363 15.08953 -0.040545 0.008985 0.009974 10.81730 1.58522 1.04516 -0.000825 -0.003953 0.001604 7.42544 1.58522 10.97963 0.000825 -0.003953 -0.001604 0.35887 2.03049 23.26750 0.000825 0.003953 -0.001604 3.75074 2.03049 13.33302 -0.000825 0.003953 0.001604 5.16734 2.34640 1.59254 0.013375 -0.010280 0.002149 2.95168 2.34640 10.53748 -0.013375 -0.010280 -0.002149 6.00883 1.26931 22.72012 -0.013375 0.010280 -0.002149 8.22450 1.26931 13.77517 0.013375 0.010280 0.002149 8.13272 0.37762 0.41592 -0.025147 -0.003821 0.028236 -0.01371 0.37762 11.71410 0.025147 -0.003821 -0.028236 -2.01841 -0.37762 23.94935 0.025147 0.003821 -0.028236 6.12802 -0.37762 12.65117 -0.025147 0.003821 0.028236 7.80284 1.06266 6.79887 -0.011557 -0.008028 -0.004697 10.43990 1.06266 5.22592 0.011557 -0.008028 0.004697 3.37333 2.55305 17.51379 0.011557 0.008028 0.004697 0.73628 2.55305 19.08673 -0.011557 0.008028 -0.004697 2.75101 1.76400 6.83828 -0.001449 -0.007551 -0.039058 5.36801 1.76400 5.29174 0.001449 -0.007551 0.039058 8.42517 1.85171 17.47437 0.001449 0.007551 0.039058 5.80816 1.85171 19.02092 -0.001449 0.007551 -0.039058 13.01555 3.20557 4.24017 0.018144 -0.024257 -0.006448 5.22719 3.20557 7.78462 -0.018144 -0.024257 0.006448 -1.83937 0.41014 20.07248 -0.018144 0.024257 0.006448 5.94898 0.41014 16.52803 0.018144 0.024257 -0.006448 1.25146 1.36793 1.93531 -0.016613 -0.017304 -0.012746 6.86755 1.36793 10.19471 0.016613 -0.017304 0.012746 -0.19901 2.24779 22.48257 0.016613 0.017304 0.012746 4.30862 2.24779 14.11795 -0.016613 0.017304 -0.012746 10.21125 2.32884 1.29015 -0.005721 -0.008891 -0.009378 8.03149 2.32884 10.73464 0.005721 -0.008891 0.009378 0.96493 1.28687 23.02250 0.005721 0.008891 0.009378 3.14468 1.28687 13.57802 -0.005721 0.008891 -0.009378 4.65572 1.49840 1.58584 -0.005261 -0.014783 -0.009402 3.46330 1.49840 10.54418 0.005261 -0.014783 0.009402 6.52046 2.11731 22.72681 0.005261 0.014783 0.009402 7.71288 2.11731 13.76848 -0.005261 0.014783 -0.009402 5.98368 2.17614 2.11972 -0.014809 0.016472 -0.013282 2.13534 2.17614 10.01030 0.014809 0.016472 0.013282 5.19250 1.43957 22.19293 0.014809 -0.016472 0.013282 9.04083 1.43957 14.30236 -0.014809 -0.016472 -0.013282 7.87446 0.94582 1.17458 -0.006185 -0.000443 -0.017553 0.24456 0.94582 10.95544 0.006185 -0.000443 0.017553 3.30172 2.66989 23.13808 0.006185 0.000443 0.017553 10.93161 2.66989 13.35721 -0.006185 0.000443 -0.017553 7.35384 0.24456 -0.16672 0.022497 0.001328 -0.014646 0.76518 0.24456 12.29675 -0.022497 0.001328 0.014646 7.83174 3.37115 0.00888 -0.022497 -0.001328 0.014646 10.41100 3.37115 12.01591 0.022497 -0.001328 -0.014646 7.19362 0.71159 7.49513 0.003162 -0.008419 0.018122 0.92540 0.71159 4.63489 -0.003162 -0.008419 -0.018122 3.98255 2.90412 16.81753 -0.003162 0.008419 -0.018122 10.25078 2.90412 19.67777 0.003162 0.008419 0.018122 8.22448 1.86281 7.22364 0.010202 -0.005024 0.007229 10.01825 1.86281 4.80115 -0.010202 -0.005024 -0.007229 2.95169 1.75290 17.08902 -0.010202 0.005024 -0.007229 1.15792 1.75290 19.51150 0.010202 0.005024 0.007229 3.09279 0.96512 7.31470 -0.016852 0.003186 -0.007573 5.02622 0.96512 4.81532 0.016852 0.003186 0.007573 8.08338 2.65059 16.99795 0.016852 -0.003186 0.007573 6.14995 2.65059 19.49734 -0.016852 -0.003186 -0.007573 1.87962 1.53234 6.44506 0.006068 0.000956 -0.011581 6.23940 1.53234 5.68496 -0.006068 0.000956 0.011581 -0.82717 2.08337 17.97283 -0.006068 -0.000956 0.011581 4.93678 2.08337 18.62769 0.006068 -0.000956 -0.011581 2.75512 2.38218 3.82038 -0.002039 0.015386 0.007081 5.36390 2.38218 8.30964 0.002039 0.015386 -0.007081 -1.70267 1.23354 20.59750 0.002039 -0.015386 -0.007081 5.81228 1.23354 16.00302 -0.002039 -0.015386 0.007081 7.88131 0.37171 3.69334 0.010574 0.000750 0.041626 0.23771 0.37171 8.43668 -0.010574 0.000750 -0.041626 3.29486 3.24400 20.61932 -0.010574 -0.000750 -0.041626 10.93847 3.24400 15.87597 0.010574 -0.000750 0.041626 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0002181901 eV energy without entropy= -506.0002181901 energy(sigma->0) = -506.00021819 d Force = 0.3214069E-02[ 0.137E-02, 0.505E-02] d Energy = 0.3266235E-02-0.522E-04 d Force =-0.1877397E+01[-0.188E+01,-0.188E+01] d Ewald =-0.2789144E+01 0.912E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003266 1 .order -0.003180 -0.004969 -0.001391 (g-gl).g = 0.155E-01 g.g = 0.202E-01 gl.gl = 0.180E-01 g(Force) = 0.199E-01 g(Stress)= 0.238E-03 ortho =-0.669E-03 gamma = 0.85963 trial = 0.25343 opt step = 0.35200 (harmonic = 0.35200) maximal distance =0.00701854 next E = -506.000403 (d E = -0.00345) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 4.7 % volume of typ 2: 2.0 % volume of typ 3: 7.3 % volume of typ 4: 0.7 % total charge # of ion s p d tot ------------------------------------------ 1 0.259 0.397 0.258 0.914 2 0.259 0.397 0.258 0.914 3 0.255 0.384 0.244 0.884 4 0.255 0.384 0.244 0.884 5 1.052 1.897 0.802 3.751 6 1.052 1.897 0.802 3.751 7 1.052 1.897 0.802 3.751 8 1.052 1.897 0.802 3.751 9 1.265 2.897 0.015 4.177 10 1.265 2.897 0.015 4.177 11 1.265 2.897 0.015 4.177 12 1.265 2.897 0.015 4.177 13 1.266 2.905 0.016 4.186 14 1.266 2.905 0.016 4.186 15 1.266 2.905 0.016 4.186 16 1.266 2.905 0.016 4.186 17 1.268 2.894 0.015 4.177 18 1.268 2.894 0.015 4.177 19 1.268 2.894 0.015 4.177 20 1.268 2.894 0.015 4.177 21 1.266 2.898 0.015 4.179 22 1.266 2.898 0.015 4.179 23 1.266 2.898 0.015 4.179 24 1.266 2.898 0.015 4.179 25 1.233 2.985 0.012 4.230 26 1.233 2.985 0.012 4.230 27 1.233 2.985 0.012 4.230 28 1.233 2.985 0.012 4.230 29 1.233 2.985 0.012 4.231 30 1.233 2.985 0.012 4.231 31 1.233 2.985 0.012 4.231 32 1.233 2.985 0.012 4.231 33 1.231 2.987 0.012 4.231 34 1.231 2.987 0.012 4.231 35 1.231 2.987 0.012 4.231 36 1.231 2.987 0.012 4.231 37 1.236 2.973 0.012 4.221 38 1.236 2.973 0.012 4.221 39 1.236 2.973 0.012 4.221 40 1.236 2.973 0.012 4.221 41 1.231 2.987 0.012 4.230 42 1.231 2.987 0.012 4.230 43 1.231 2.987 0.012 4.230 44 1.231 2.987 0.012 4.230 45 1.231 2.988 0.012 4.230 46 1.231 2.988 0.012 4.230 47 1.231 2.988 0.012 4.230 48 1.231 2.988 0.012 4.230 49 0.148 0.006 0.000 0.155 50 0.148 0.006 0.000 0.155 51 0.148 0.006 0.000 0.155 52 0.148 0.006 0.000 0.155 53 0.147 0.006 0.000 0.153 54 0.147 0.006 0.000 0.153 55 0.147 0.006 0.000 0.153 56 0.147 0.006 0.000 0.153 57 0.147 0.006 0.000 0.153 58 0.147 0.006 0.000 0.153 59 0.147 0.006 0.000 0.153 60 0.147 0.006 0.000 0.153 61 0.149 0.006 0.000 0.155 62 0.149 0.006 0.000 0.155 63 0.149 0.006 0.000 0.155 64 0.149 0.006 0.000 0.155 65 0.150 0.006 0.000 0.156 66 0.150 0.006 0.000 0.156 67 0.150 0.006 0.000 0.156 68 0.150 0.006 0.000 0.156 69 0.150 0.006 0.000 0.156 70 0.150 0.006 0.000 0.156 71 0.150 0.006 0.000 0.156 72 0.150 0.006 0.000 0.156 73 0.148 0.006 0.000 0.154 74 0.148 0.006 0.000 0.154 75 0.148 0.006 0.000 0.154 76 0.148 0.006 0.000 0.154 77 0.143 0.006 0.000 0.150 78 0.143 0.006 0.000 0.150 79 0.143 0.006 0.000 0.150 80 0.143 0.006 0.000 0.150 81 0.146 0.006 0.000 0.152 82 0.146 0.006 0.000 0.152 83 0.146 0.006 0.000 0.152 84 0.146 0.006 0.000 0.152 85 0.149 0.006 0.000 0.156 86 0.149 0.006 0.000 0.156 87 0.149 0.006 0.000 0.156 88 0.149 0.006 0.000 0.156 89 0.148 0.006 0.000 0.155 90 0.148 0.006 0.000 0.155 91 0.148 0.006 0.000 0.155 92 0.148 0.006 0.000 0.155 93 0.147 0.006 0.000 0.153 94 0.147 0.006 0.000 0.153 95 0.147 0.006 0.000 0.153 96 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 62.16 127.44 4.76 194.36 total amount of memory used by VASP MPI-rank0 277906. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 178489. kBytes fftplans : 6641. kBytes grid : 30011. kBytes one-center: 778. kBytes wavefun : 31987. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 28001.844 User time (sec): 27982.099 System time (sec): 19.744 Elapsed time (sec): 28074.156 Maximum memory used (kb): 343360. Average memory used (kb): N/A Minor page faults: 1497621 Major page faults: 0 Voluntary context switches: 13332