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 2023.03.16 15:23:10 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_700_noD2_0.05_e4_accurate PREC = Accurate ENCUT = 700 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= 0.0007 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (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_700_noD2_0.05_e4_accurate 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 = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 50633 dimension x,y,z NGX = 90 NGY = 54 NGZ = 210 dimension x,y,z NGXF= 180 NGYF= 108 NGZF= 420 support grid NGXF= 180 NGYF= 108 NGZF= 420 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 15.00, 14.60, 14.39 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.00, 29.21, 28.77 a.u. SYSTEM = M6_341_700_noD2_0.05_e4_accurate POSCAR = M6_341_700_noD2_0.05_e4_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura 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 = 700.0 eV 51.45 Ry 7.17 a.u. 21.52 13.26 52.35*2*pi/ulx,y,z ENINI = 700.0 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 : 700.00 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: 36243 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 36144 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 36064 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 36152 k-point 5 : -0.3333 0.2500 0.0000 plane waves: 36141 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 36192 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 36128 maximum and minimum number of plane-waves per node : 36243 36064 maximum number of plane-waves: 36243 maximum index in each direction: IXMAX= 21 IYMAX= 13 IZMAX= 52 IXMIN= -21 IYMIN= -13 IZMIN= -52 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 NGX is ok and might be reduce to 90 NGY is ok and might be reduce to 54 NGZ is ok and might be reduce to 210 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 294705. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 161266. kBytes fftplans : 13141. kBytes grid : 60569. kBytes one-center: 778. kBytes wavefun : 28951. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 27 NGZ =105 (NGX =180 NGY =108 NGZ =420) gives a total of 121905 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 2011 (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) : 0.2451976E+04 (-0.1964181E+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 = 1112.64256017 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01609536 eigenvalues EBANDS = -1261.54579200 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2451.97646180 eV energy without entropy = 2451.99255716 energy(sigma->0) = 2451.98450948 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.2795677E+04 (-0.2718895E+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 = 1112.64256017 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4057.23840196 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -343.70005279 eV energy without entropy = -343.70005279 energy(sigma->0) = -343.70005279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1824552E+03 (-0.1816567E+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 = 1112.64256017 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4239.69364664 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -526.15529747 eV energy without entropy = -526.15529747 energy(sigma->0) = -526.15529747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2041160E+01 (-0.2035489E+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 = 1112.64256017 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4241.73480697 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.19645780 eV energy without entropy = -528.19645780 energy(sigma->0) = -528.19645780 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3018730E-01 (-0.3017590E-01) number of electron 319.9999989 magnetization augmentation part 32.9061498 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 = 1112.64256017 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4241.76499427 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -528.22664510 eV energy without entropy = -528.22664510 energy(sigma->0) = -528.22664510 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8373492E+02 (-0.2532154E+02) number of electron 319.9999990 magnetization augmentation part 27.5606177 magnetization Broyden mixing: rms(total) = 0.43854E+01 rms(broyden)= 0.43853E+01 rms(prec ) = 0.44107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 1.4383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8298.50411961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1167.35573056 PAW double counting = 23949.04043885 -23818.95530437 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3371.27363615 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49172815 eV energy without entropy = -444.49172815 energy(sigma->0) = -444.49172815 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.2614765E+01 (-0.1706936E+01) number of electron 319.9999990 magnetization augmentation part 26.7719689 magnetization Broyden mixing: rms(total) = 0.23438E+01 rms(broyden)= 0.23438E+01 rms(prec ) = 0.23524E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6712 0.9972 2.3451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8530.89321243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1183.10950921 PAW double counting = 33713.74127135 -33585.65182944 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3150.02786408 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.87696284 eV energy without entropy = -441.87696284 energy(sigma->0) = -441.87696284 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.4039014E+00 (-0.1343927E+00) number of electron 319.9999990 magnetization augmentation part 26.9607868 magnetization Broyden mixing: rms(total) = 0.20643E+00 rms(broyden)= 0.20642E+00 rms(prec ) = 0.21128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 2.1976 0.9832 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8590.41800194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.08137078 PAW double counting = 41020.73416294 -40892.45184388 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3095.26391190 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.47306144 eV energy without entropy = -441.47306144 energy(sigma->0) = -441.47306144 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1518718E-01 (-0.1667529E-01) number of electron 319.9999990 magnetization augmentation part 26.9531673 magnetization Broyden mixing: rms(total) = 0.92751E-01 rms(broyden)= 0.92749E-01 rms(prec ) = 0.96601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 2.3204 1.0186 1.0186 1.5823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8586.26453228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1187.84932908 PAW double counting = 40387.92888441 -40259.69609445 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3099.15099794 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.48824862 eV energy without entropy = -441.48824862 energy(sigma->0) = -441.48824862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1810530E-01 (-0.2165762E-02) number of electron 319.9999990 magnetization augmentation part 26.9476767 magnetization Broyden mixing: rms(total) = 0.35958E-01 rms(broyden)= 0.35958E-01 rms(prec ) = 0.37755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5652 2.3672 2.2838 0.9762 1.0995 1.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8594.46804452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.52499612 PAW double counting = 40549.28415277 -40421.07712276 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3091.61549808 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.50635391 eV energy without entropy = -441.50635391 energy(sigma->0) = -441.50635391 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.5141199E-02 (-0.6745658E-03) number of electron 319.9999990 magnetization augmentation part 26.9457793 magnetization Broyden mixing: rms(total) = 0.10137E-01 rms(broyden)= 0.10137E-01 rms(prec ) = 0.11034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 2.5991 2.2951 1.0243 1.0243 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 = -8597.99956866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.79328541 PAW double counting = 40470.58903036 -40342.38901944 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3088.35038536 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.51149511 eV energy without entropy = -441.51149511 energy(sigma->0) = -441.51149511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.5080999E-03 (-0.9604582E-04) number of electron 319.9999990 magnetization augmentation part 26.9449400 magnetization Broyden mixing: rms(total) = 0.87067E-02 rms(broyden)= 0.87067E-02 rms(prec ) = 0.91670E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.6129 2.4184 1.3405 1.3405 1.0595 1.0595 0.8896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8598.71659192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.84566690 PAW double counting = 40453.40162566 -40325.20176722 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3087.68609920 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.51200321 eV energy without entropy = -441.51200321 energy(sigma->0) = -441.51200321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.7239113E-04 (-0.2431653E-04) number of electron 319.9999990 magnetization augmentation part 26.9449400 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 459.38564337 Ewald energy TEWEN = -9625.19755872 -Hartree energ DENC = -8598.91812089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1188.85472641 PAW double counting = 40433.58990494 -40305.38845150 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3087.49529713 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 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0.184E+02 0.859E+02 0.667E+02 -.185E+01 -.115E+02 -.806E+01 0.683E-03 0.393E-04 -.917E-02 -.150E+02 0.638E+02 -.514E+02 0.184E+02 -.859E+02 0.667E+02 -.185E+01 0.115E+02 -.806E+01 0.683E-03 -.394E-04 -.917E-02 0.150E+02 0.638E+02 0.514E+02 -.184E+02 -.859E+02 -.667E+02 0.185E+01 0.115E+02 0.806E+01 -.683E-03 -.393E-04 0.917E-02 ----------------------------------------------------------------------------------------------- 0.338E-10 0.165E-10 0.127E-09 -.121E-12 -.853E-13 0.995E-13 0.333E-14 -.284E-13 0.355E-14 -.313E-12 -.105E-12 0.669E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.85207 0.00000 11.99132 0.000000 0.000000 0.000000 4.06147 3.15437 5.99566 0.000000 0.239322 0.000000 7.19690 0.43863 17.98697 0.000000 -0.239322 0.000000 8.21287 3.20797 2.95178 0.140861 0.273748 -0.426652 9.88506 3.20797 9.03953 -0.140861 0.273748 0.426652 3.04550 0.38503 21.03085 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17.743262 -19.496598 -0.999785 12.88666 3.16543 4.29961 4.392980 3.310631 14.866493 5.21127 3.16543 7.69171 -4.392980 3.310631 -14.866493 -1.62830 0.42757 19.68303 -4.392980 -3.310631 -14.866493 6.04709 0.42757 16.29092 4.392980 -3.310631 14.866493 11.12436 1.39408 1.79390 8.094380 -3.487419 10.668085 6.97358 1.39408 10.19742 -8.094380 -3.487419 -10.668085 0.13401 2.19892 22.18873 -8.094380 3.487419 -10.668085 4.28479 2.19892 13.78522 8.094380 3.487419 10.668085 10.25708 2.17017 1.33823 -12.293265 17.437269 4.871038 7.84085 2.17017 10.65309 12.293265 17.437269 -4.871038 1.00128 1.42283 22.64440 12.293265 -17.437269 -4.871038 3.41752 1.42283 13.32955 -12.293265 -17.437269 4.871038 4.74522 1.63122 1.63322 -9.907931 -17.828697 -0.078564 3.37771 1.63122 10.35810 9.907931 -17.828697 0.078564 6.51314 1.96178 22.34942 9.907931 17.828697 0.078564 7.88066 1.96178 13.62453 -9.907931 17.828697 -0.078564 5.77321 2.22047 2.08169 10.235381 -0.745027 6.774711 2.34973 2.22047 9.90962 -10.235381 -0.745027 -6.774711 5.48516 1.37253 21.90094 -10.235381 0.745027 -6.774711 8.90864 1.37253 14.07301 10.235381 0.745027 6.774711 7.83104 0.88388 1.09361 -4.026245 11.541694 13.392934 0.29189 0.88388 10.89771 4.026245 11.541694 -13.392934 3.42732 2.70912 22.88902 4.026245 -11.541694 -13.392934 10.96647 2.70912 13.08492 -4.026245 -11.541694 13.392934 7.40846 0.22995 0.01919 -13.314872 -3.349693 -11.061292 0.71447 0.22995 11.97213 13.314872 -3.349693 11.061292 3.84990 3.36305 23.96345 13.314872 3.349693 11.061292 10.54389 3.36305 12.01050 -13.314872 3.349693 -11.061292 7.26773 0.76172 7.25954 -14.709160 -7.797898 13.533303 0.85520 0.76172 4.73177 14.709160 -7.797898 -13.533303 3.99063 2.83128 16.72309 14.709160 7.797898 -13.533303 10.40317 2.83128 19.25086 -14.709160 7.797898 13.533303 8.12159 1.71745 7.09166 5.712535 11.444295 5.182450 9.97635 1.71745 4.89965 -5.712535 11.444295 -5.182450 3.13678 1.87555 16.89097 -5.712535 -11.444295 -5.182450 1.28202 1.87555 19.08298 5.712535 -11.444295 5.182450 3.03397 1.07790 7.09406 6.928161 -15.407953 9.170271 5.08897 1.07790 4.89725 -6.928161 -15.407953 -9.170271 8.22440 2.51510 16.88857 -6.928161 15.407953 -9.170271 6.16940 2.51510 19.08538 6.928161 15.407953 9.170271 2.08658 1.58092 6.51128 -24.723404 -4.271087 -8.017410 6.03635 1.58092 5.48003 24.723404 -4.271087 8.017410 9.17179 2.01208 17.47135 24.723404 4.271087 8.017410 5.22201 2.01208 18.50260 -24.723404 4.271087 -8.017410 12.74389 2.47917 3.90197 -2.869974 -13.864863 -7.841169 5.35404 2.47917 8.08934 2.869974 -13.864863 7.841169 -1.48552 1.11383 20.08066 2.869974 13.864863 7.841169 5.90432 1.11383 15.89329 -2.869974 13.864863 -7.841169 7.78930 0.23714 3.81804 -1.605277 10.500302 -7.297532 0.33363 0.23714 8.17328 1.605277 10.500302 7.297532 3.46906 3.35586 20.16460 1.605277 -10.500302 7.297532 10.92473 3.35586 15.80935 -1.605277 -10.500302 -7.297532 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -441.5120756031 eV energy without entropy= -441.5120756031 energy(sigma->0) = -441.51207560 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.6331979E+03 (-0.5058594E+04) number of electron 319.9999992 magnetization augmentation part 20.7648784 magnetization free energy = 0.191685891295E+03 energy without entropy= 0.191725563977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.5412144E+03 (-0.5905053E+03) number of electron 319.9999988 magnetization augmentation part 32.0458050 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4703 0.4703 free energy = -0.349528531336E+03 energy without entropy= -0.349519714316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.1750961E+03 (-0.3194901E+02) number of electron 319.9999993 magnetization augmentation part 24.3334285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4638 0.5297 0.3979 free energy = -0.174432383926E+03 energy without entropy= -0.174402744932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1922638E+02 (-0.6692431E+01) number of electron 319.9999994 magnetization augmentation part 21.2002512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4835 0.7870 0.3318 0.3318 free energy = -0.155206002415E+03 energy without entropy= -0.155175758374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) :-0.3639123E+01 (-0.3995037E+01) number of electron 319.9999999 magnetization augmentation part 19.1890120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6069 0.9814 0.6268 0.6268 0.1927 free energy = -0.158845125430E+03 energy without entropy= -0.158840477535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.5266563E+01 (-0.2099934E+01) number of electron 319.9999992 magnetization augmentation part 21.6619542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6968 1.5679 0.7157 0.5092 0.5092 0.1823 free energy = -0.153578562434E+03 energy without entropy= -0.153498911908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.8758772E+01 (-0.2154701E+01) number of electron 319.9999994 magnetization augmentation part 20.0953261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6990 1.8519 0.6086 0.6086 0.4683 0.4683 0.1881 free energy = -0.144819790669E+03 energy without entropy= -0.144765555411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.8672675E+00 (-0.1073469E+01) number of electron 319.9999992 magnetization augmentation part 21.5418129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6722 1.9399 0.5413 0.5413 0.5829 0.5829 0.1887 0.3279 free energy = -0.143952523203E+03 energy without entropy= -0.143898451731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1441308E+01 (-0.1829253E+00) number of electron 319.9999993 magnetization augmentation part 20.4080583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6229 1.9273 0.5345 0.5345 0.5910 0.5910 0.1879 0.3083 0.3083 free energy = -0.142511214786E+03 energy without entropy= -0.142445938365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1699492E+00 (-0.3402842E-01) number of electron 319.9999992 magnetization augmentation part 20.7114633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7450 1.9985 1.0472 1.0472 0.5610 0.5610 0.5860 0.4273 0.1884 0.2887 free energy = -0.142341265597E+03 energy without entropy= -0.142270290071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3699330E+00 (-0.2480305E+00) number of electron 319.9999994 magnetization augmentation part 20.3686454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7626 2.3024 1.1727 1.1727 0.6393 0.5498 0.5498 0.4022 0.4022 0.1886 0.2466 free energy = -0.142711198639E+03 energy without entropy= -0.142630917147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.5186000E+00 (-0.1283486E+00) number of electron 319.9999994 magnetization augmentation part 20.1376801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7500 2.3333 1.2374 1.2374 0.7098 0.5203 0.5203 0.4476 0.4476 0.1885 0.3289 0.2789 free energy = -0.142192598673E+03 energy without entropy= -0.142107096414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.7799625E-01 (-0.2115159E-01) number of electron 319.9999994 magnetization augmentation part 20.4012192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7764 2.5058 1.2770 1.2770 0.6278 0.6278 0.6354 0.6354 0.4654 0.4654 0.1886 0.3450 0.2662 free energy = -0.142114602424E+03 energy without entropy= -0.142016554747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2085954E-01 (-0.8568443E-02) number of electron 319.9999994 magnetization augmentation part 20.4418685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7778 2.5364 1.2752 1.2752 0.8141 0.8141 0.5758 0.5758 0.6056 0.4256 0.4256 0.1886 0.3288 0.2703 free energy = -0.142093742886E+03 energy without entropy= -0.141997069780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.1800307E-01 (-0.2014861E-02) number of electron 319.9999994 magnetization augmentation part 20.3707696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8342 2.6612 1.6905 1.2259 1.0533 1.0533 0.5595 0.5595 0.4660 0.4660 0.6030 0.5412 0.1886 0.3427 0.2676 free energy = -0.142111745956E+03 energy without entropy= -0.142016289987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3088817E-01 (-0.5382582E-02) number of electron 319.9999993 magnetization augmentation part 20.4861549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8011 2.6783 1.5365 1.3595 1.1152 1.1152 0.5674 0.5674 0.5957 0.4613 0.4613 0.4762 0.1886 0.3518 0.2709 0.2709 free energy = -0.142080857785E+03 energy without entropy= -0.141992995134E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.5651339E-02 (-0.7419572E-03) number of electron 319.9999993 magnetization augmentation part 20.4723640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8310 2.6464 1.4278 1.4278 1.3540 1.3540 0.6162 0.6162 0.5128 0.5128 0.5876 0.5290 0.4561 0.4561 0.1886 0.3426 0.2676 free energy = -0.142086509125E+03 energy without entropy= -0.141998859486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.1243467E-02 (-0.1855843E-03) number of electron 319.9999993 magnetization augmentation part 20.4717183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8856 2.6851 1.9699 1.9699 1.2148 1.2148 0.8313 0.8313 0.5686 0.5686 0.1886 0.4694 0.4694 0.5054 0.5054 0.2677 0.3402 0.4555 free energy = -0.142087752591E+03 energy without entropy= -0.141999589934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2605437E-02 (-0.6250966E-03) number of electron 319.9999993 magnetization augmentation part 20.5068230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9028 2.6251 2.1674 2.1674 1.2527 1.2527 0.8949 0.8949 0.6912 0.5818 0.5818 0.1886 0.4692 0.4692 0.4776 0.4776 0.2677 0.3405 0.4498 free energy = -0.142085147154E+03 energy without entropy= -0.141999561926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2760315E-03 (-0.1093747E-03) number of electron 319.9999993 magnetization augmentation part 20.5087716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9051 2.6313 2.2376 2.2376 1.3241 1.3241 0.9577 0.9577 0.5894 0.5894 0.6765 0.1886 0.4781 0.4781 0.5012 0.5012 0.2677 0.4880 0.3401 0.4281 free energy = -0.142085423186E+03 energy without entropy= -0.141999178529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- 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-0.000000 -1.69432 0.00000 13.08659 -0.000000 0.000000 -0.000000 4.75070 3.61638 6.70318 0.000000 100.083682 0.000000 8.65425 0.48786 19.94965 0.000000 -100.083682 -0.000000 9.31954 3.67951 3.47694 -0.244506 -0.437154 3.940455 11.37759 3.67951 10.24918 0.244506 -0.437154 -3.940455 4.08541 0.42472 23.17588 0.244506 0.437154 -3.940455 2.02736 0.42472 16.40365 -0.244506 0.437154 3.940455 2.57525 0.80923 3.66525 -4.208146 5.257912 1.337025 6.92615 0.80923 9.74110 4.208146 5.257912 -1.337025 10.82970 3.29500 22.98757 4.208146 -5.257912 -1.337025 6.47879 3.29500 16.91172 -4.208146 -5.257912 1.337025 10.55224 3.61754 4.72282 6.030274 -1.069463 6.590265 10.14488 3.61754 9.00330 -6.030274 -1.069463 -6.590265 2.85271 0.48670 21.93000 -6.030274 1.069463 -6.590265 3.26006 0.48670 17.64953 6.030274 1.069463 6.590265 9.98171 4.01889 2.04069 3.984519 2.543051 -5.761676 10.71542 4.01889 11.68543 -3.984519 2.543051 5.761676 3.42324 0.08535 24.61213 -3.984519 -2.543051 5.761676 2.68953 0.08535 14.96740 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7.256249 1.344418 3.98272 3.11463 19.95267 10.638036 -7.256249 1.344418 2.13005 3.11463 19.62686 -10.638036 -7.256249 -1.344418 4.30790 3.05674 7.44103 -50.243114 -58.130062 81.228399 5.19351 3.05674 5.96532 50.243114 -58.130062 -81.228399 9.09705 1.04749 19.21179 50.243114 58.130062 -81.228399 8.21144 1.04749 20.68750 -50.243114 58.130062 81.228399 14.86239 3.79827 5.91977 -9.470692 3.055437 -9.526721 5.83473 3.79827 7.80635 9.470692 3.055437 9.526721 -1.45745 0.30597 20.73305 9.470692 -3.055437 9.526721 7.57021 0.30597 18.84648 -9.470692 -3.055437 -9.526721 1.80230 1.40026 2.58021 -0.326666 0.087210 0.262761 7.69911 1.40026 10.82614 0.326666 0.087210 -0.262761 0.40693 2.70397 23.75285 0.326666 -0.087210 -0.262761 5.70584 2.70397 15.82668 -0.326666 -0.087210 0.262761 10.89712 3.43987 2.03451 0.003106 -0.077378 -0.663368 9.80000 3.43987 11.69161 -0.003106 -0.077378 0.663368 2.50782 0.66436 24.61832 -0.003106 0.077378 0.663368 3.60494 0.66436 14.96121 0.003106 0.077378 -0.663368 4.84169 0.88084 1.92312 -0.204800 0.087350 -0.579192 4.65972 0.88084 11.48324 0.204800 0.087350 0.579192 8.56326 3.22340 24.72971 0.204800 -0.087350 0.579192 8.74523 3.22340 15.16959 -0.204800 -0.087350 -0.579192 7.11114 2.49536 2.84134 -0.676136 -0.002436 -0.441819 2.39026 2.49536 10.56502 0.676136 -0.002436 0.441819 6.29381 1.60887 23.81149 0.676136 0.002436 0.441819 11.01468 1.60887 16.08781 -0.676136 0.002436 -0.441819 8.62715 1.64567 2.15205 -0.641160 0.562954 3.143868 0.87425 1.64567 11.25431 0.641160 0.562954 -3.143868 4.77780 2.45857 24.50078 0.641160 -0.562954 -3.143868 12.53070 2.45857 15.39852 -0.641160 -0.562954 3.143868 7.57765 0.07808 -0.34708 0.299847 0.076876 1.909592 1.92375 0.07808 13.75343 -0.299847 0.076876 -1.909592 9.21593 4.02616 0.82672 -0.299847 -0.076876 -1.909592 11.48119 4.02616 12.89940 0.299847 -0.076876 1.909592 7.61434 0.44038 8.88454 -0.724401 0.883843 1.286262 1.88706 0.44038 4.52181 0.724401 0.883843 -1.286262 5.79061 3.66386 17.76828 0.724401 -0.883843 -1.286262 11.51789 3.66386 22.13102 -0.724401 -0.883843 1.286262 9.66016 2.59248 8.31780 0.518357 2.013849 0.758912 11.03697 2.59248 5.40832 -0.518357 2.013849 -0.758912 3.74479 1.51175 18.33503 -0.518357 -2.013849 -0.758912 2.36798 1.51175 21.24450 0.518357 -2.013849 0.758912 4.02199 0.38219 8.37012 1.034619 -1.728410 0.807522 5.47942 0.38219 5.03623 -1.034619 -1.728410 -0.807522 9.38296 3.72205 18.28271 -1.034619 1.728410 -0.807522 7.92553 3.72205 21.61659 1.034619 1.728410 0.807522 1.19957 1.57050 6.74289 -3.785187 -2.094464 -0.405544 8.30183 1.57050 6.66347 3.785187 -2.094464 0.405544 1.00965 2.53374 19.59017 3.785187 2.094464 0.405544 5.10312 2.53374 19.98936 -3.785187 2.094464 -0.405544 3.06530 2.06787 3.94731 -0.925302 -0.363035 0.172815 6.43611 2.06787 9.45904 0.925302 -0.363035 -0.172815 -0.85607 2.03636 22.38574 0.925302 0.363035 -0.172815 6.96884 2.03636 17.19379 -0.925302 0.363035 0.172815 8.76673 0.84952 4.04694 -0.420959 0.763730 -0.313792 0.73467 0.84952 9.35941 0.420959 0.763730 0.313792 4.63822 3.25472 22.60589 0.420959 -0.763730 0.313792 12.67027 3.25472 17.29341 -0.420959 -0.763730 -0.313792 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -142.0853728553 eV energy without entropy= -141.9988613780 energy(sigma->0) = -142.04211712 d Force = 0.3802874E+03[-0.669E+03, 0.143E+04] d Energy =-0.2994267E+03 0.680E+03 d Force =-0.9758113E+03[-0.109E+05, 0.899E+04] d Ewald =-0.3839817E+04 0.286E+04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 299.426703 1 .order -438.603604-1364.794368 487.587159 (g-gl).g = 0.136E+04 g.g = 0.136E+04 gl.gl = 0.000E+00 g(Force) = 0.127E+04 g(Stress)= 0.926E+02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.73678 (harmonic = 0.73678) maximal distance =0.87877206 next E = -944.287460 (d E =-502.77538) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8579956E+02 (-0.9481320E+03) number of electron 319.9999994 magnetization augmentation part 17.2844419 magnetization free energy = -0.227884980341E+03 energy without entropy= -0.227850780190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.9516805E+02 (-0.9203584E+02) number of electron 319.9999990 magnetization augmentation part 25.3454387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5907 0.5907 free energy = -0.323053027397E+03 energy without entropy= -0.323053027397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.6739122E+02 (-0.8667182E+01) number of electron 319.9999998 magnetization augmentation part 19.2820799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4828 0.4828 0.4828 free energy = -0.255661810312E+03 energy without entropy= -0.255611080190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5727490E+01 (-0.2958816E+01) number of electron 319.9999991 magnetization augmentation part 21.2311316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5087 0.6025 0.6025 0.3213 free energy = -0.249934320351E+03 energy without entropy= -0.249879040494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.3625284E+01 (-0.1226197E+01) number of electron 319.9999993 magnetization augmentation part 20.4251574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5266 0.7640 0.7640 0.3817 0.1967 free energy = -0.253559604505E+03 energy without entropy= -0.253496733179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5973360E+01 (-0.7575372E+00) number of electron 319.9999994 magnetization augmentation part 20.4367857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6352 1.1188 1.1188 0.4790 0.2872 0.1722 free energy = -0.247586244172E+03 energy without entropy= -0.247545836011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1762864E+01 (-0.7775488E+00) number of electron 319.9999991 magnetization augmentation part 18.8598419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6222 1.2139 1.2139 0.6561 0.2800 0.1848 0.1848 free energy = -0.249349108598E+03 energy without entropy= -0.249314451607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.3060303E+01 (-0.2522869E+00) number of electron 319.9999993 magnetization augmentation part 20.1472583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6315 1.5380 1.1636 0.5149 0.5149 0.3272 0.1810 0.1810 free energy = -0.246288805718E+03 energy without entropy= -0.246233259319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.7133436E+00 (-0.3871086E+00) number of electron 319.9999991 magnetization augmentation part 19.2891528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6998 2.2829 1.1748 0.5639 0.5639 0.3720 0.3112 0.1648 0.1648 free energy = -0.247002149295E+03 energy without entropy= -0.246954879290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1318814E+01 (-0.7853255E-01) number of electron 319.9999992 magnetization augmentation part 19.7203728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6818 2.2688 1.1336 0.6263 0.6263 0.4515 0.3473 0.3473 0.1678 0.1678 free energy = -0.245683335135E+03 energy without entropy= -0.245593843049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1645623E+00 (-0.2099256E-01) number of electron 319.9999991 magnetization augmentation part 19.6157314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6961 2.2502 1.1223 0.8060 0.8060 0.6254 0.3492 0.3492 0.3190 0.1670 0.1670 free energy = -0.245847897476E+03 energy without entropy= -0.245781888352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.2980694E+00 (-0.9150324E-01) number of electron 319.9999993 magnetization augmentation part 20.0310080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6957 2.3952 1.2973 0.8153 0.8153 0.5336 0.5336 0.3483 0.2903 0.2903 0.1669 0.1669 free energy = -0.245549828028E+03 energy without entropy= -0.245468420627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.5257517E-01 (-0.3138115E-01) number of electron 319.9999992 magnetization augmentation part 20.0416896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6738 2.4174 1.2387 0.8766 0.8766 0.5078 0.5078 0.3454 0.3454 0.3182 0.3182 0.1668 0.1668 free energy = -0.245497252855E+03 energy without entropy= -0.245394884581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.3375902E-03 (-0.1266689E-01) number of electron 319.9999993 magnetization augmentation part 20.1414614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7088 2.3913 1.0660 1.0660 0.9350 0.9350 0.7461 0.4570 0.1669 0.1669 0.3727 0.3523 0.2794 0.2794 free energy = -0.245497590445E+03 energy without entropy= -0.245406068261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2441337E-01 (-0.7510942E-02) number of electron 319.9999992 magnetization augmentation part 20.1338447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7174 2.3042 1.1372 1.1372 1.0508 1.0508 0.6087 0.6087 0.5892 0.1669 0.1669 0.3368 0.3368 0.2745 0.2745 free energy = -0.245473177079E+03 energy without entropy= -0.245365943826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3700117E-02 (-0.3292433E-03) number of electron 319.9999992 magnetization augmentation part 20.1580195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8311 2.1573 1.9704 1.9704 0.9547 0.9547 0.8477 0.8477 0.6585 0.5344 0.1669 0.1669 0.3419 0.3419 0.2763 0.2763 free energy = -0.245476877196E+03 energy without entropy= -0.245369131242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8887546E-04 (-0.3938517E-03) number of electron 319.9999992 magnetization augmentation part 20.1567031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8370 2.3874 1.4824 1.4824 1.3941 1.3941 0.8483 0.8483 0.7332 0.7332 0.5174 0.1669 0.1669 0.3424 0.3424 0.2761 0.2761 free energy = -0.245476788321E+03 energy without entropy= -0.245367212951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2323959E-04 (-0.1901720E-03) number of electron 319.9999993 magnetization augmentation part 20.1472261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8486 2.4699 1.6088 1.6088 1.7558 0.8170 0.8170 0.9368 0.8694 0.8694 0.5520 0.5520 0.1669 0.1669 0.3419 0.3419 0.2762 0.2762 free energy = -0.245476811561E+03 energy without entropy= -0.245367708014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.9008030E-03 (-0.9325713E-04) number of electron 319.9999992 magnetization augmentation part 20.1371833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8761 2.5308 1.8566 1.7063 1.7063 1.0354 1.0354 0.8360 0.8360 0.7499 0.7499 0.6175 0.5388 0.1669 0.1669 0.3420 0.3420 0.2762 0.2762 free energy = -0.245475910758E+03 energy without entropy= -0.245366658479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5222767E-04 (-0.4298646E-04) number of electron 319.9999992 magnetization augmentation part 20.1371833 magnetization free energy = -0.245475858530E+03 energy without entropy= -0.245366226369E+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 -36.6740 2 -36.6740 3 -37.7020 4 -37.7020 5 -97.8575 6 -97.8575 7 -97.8575 8 -97.8575 9 -79.8450 10 -79.8450 11 -79.8450 12 -79.8450 13 -78.6869 14 -78.6869 15 -78.6869 16 -78.6869 17 -81.2118 18 -81.2118 19 -81.2118 20 -81.2118 21 -78.9834 22 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-0.000000 -1.73584 0.00000 12.79829 0.000000 0.000000 -0.000000 4.56928 3.49487 6.51694 0.000000 53.086118 -0.000000 8.27064 0.47480 19.43303 -0.000000 -53.086118 -0.000000 9.02825 3.55551 3.33860 -0.869611 -1.439519 4.246471 10.98471 3.55551 9.93089 0.869611 -1.439519 -4.246471 3.81167 0.41416 22.61138 0.869611 1.439519 -4.246471 1.85521 0.41416 16.01909 -0.869611 1.439519 4.246471 2.48698 0.77310 3.55911 -3.438916 3.244284 1.646321 6.65158 0.77310 9.47478 3.438916 3.244284 -1.646321 10.35294 3.19656 22.39086 3.438916 -3.244284 -1.646321 6.18834 3.19656 16.47519 -3.438916 -3.244284 1.646321 10.20799 3.49994 4.53059 3.367653 0.299410 3.246030 9.80497 3.49994 8.73889 -3.367653 0.299410 -3.246030 2.63193 0.46973 21.41938 -3.367653 -0.299410 -3.246030 3.03495 0.46973 17.21108 3.367653 -0.299410 3.246030 9.67807 3.88539 1.93471 2.881754 1.459588 -3.906449 10.33489 3.88539 11.33477 -2.881754 1.459588 3.906449 3.16185 0.08427 24.01526 -2.881754 -1.459588 3.906449 2.50503 0.08427 14.61520 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3.84375 2.96926 19.23835 8.695040 -8.043481 -1.882258 1.82313 2.96926 19.39212 -8.695040 -8.043481 1.882258 3.91506 2.71706 7.25488 -26.370000 -32.420619 29.544506 5.22350 2.71706 5.77901 26.370000 -32.420619 -29.544506 8.92486 1.25261 18.69509 26.370000 32.420619 -29.544506 7.61642 1.25261 20.17097 -26.370000 32.420619 29.544506 14.34522 3.63307 5.49802 -5.639256 0.042251 -9.692205 5.66774 3.63307 7.77146 5.639256 0.042251 9.692205 -1.50530 0.33660 20.45195 5.639256 -0.042251 9.692205 7.17218 0.33660 18.17851 -5.639256 -0.042251 -9.692205 1.63429 1.39718 2.37705 -0.717290 -0.309516 -1.331228 7.50427 1.39718 10.65684 0.717290 -0.309516 1.331228 0.33123 2.57248 23.33733 0.717290 0.309516 1.331228 5.33565 2.57248 15.29313 -0.717290 0.309516 -1.331228 10.72463 3.11292 1.85158 0.145482 -0.160770 -0.718252 9.28834 3.11292 11.41790 -0.145482 -0.160770 0.718252 2.11529 0.85675 24.09840 -0.145482 0.160770 0.718252 3.55158 0.85675 14.53207 0.145482 0.160770 -0.718252 4.81270 1.07093 1.84592 -0.116138 0.178490 -0.500875 4.32586 1.07093 11.18796 0.116138 0.178490 0.500875 8.02722 2.89873 24.10405 0.116138 -0.178490 0.500875 8.51406 2.89873 14.76201 -0.116138 -0.178490 -0.500875 6.76326 2.42269 2.64425 -1.554081 0.997995 -1.459627 2.37530 2.42269 10.38964 1.554081 0.997995 1.459627 6.07666 1.54697 23.30573 1.554081 -0.997995 1.459627 10.46462 1.54697 15.56033 -1.554081 -0.997995 -1.459627 8.41731 1.44995 1.87699 -0.048589 -0.450391 0.933672 0.72125 1.44995 11.15690 0.048589 -0.450391 -0.933672 4.42261 2.51971 24.07298 0.048589 0.450391 -0.933672 12.11867 2.51971 14.79308 -0.048589 0.450391 0.933672 7.52733 0.11666 -0.25505 1.013995 0.092439 0.931243 1.61123 0.11666 13.28893 -1.013995 0.092439 -0.931243 8.78427 3.85301 0.60844 -1.013995 -0.092439 -0.931243 11.22869 3.85301 12.66104 1.013995 -0.092439 0.931243 7.51896 0.52172 8.45947 -0.700969 0.660473 1.176736 1.61960 0.52172 4.57442 0.700969 0.660473 -1.176736 5.32096 3.44795 17.49051 0.700969 -0.660473 -1.176736 11.22032 3.44795 21.37555 -0.700969 -0.660473 1.176736 9.25769 2.36692 7.99706 0.338137 -0.029158 -0.512335 10.75527 2.36692 5.27242 -0.338137 -0.029158 0.512335 3.58223 1.60274 17.95291 -0.338137 0.029158 0.512335 2.08465 1.60274 20.67755 0.338137 0.029158 -0.512335 3.76523 0.55890 8.03751 1.103785 -0.651580 0.741849 5.37333 0.55890 4.99638 -1.103785 -0.651580 -0.741849 9.07469 3.41077 17.91247 -1.103785 0.651580 -0.741849 7.46659 3.41077 20.95359 1.103785 0.651580 0.741849 1.42341 1.57146 6.67744 -3.860251 -1.947184 -1.161009 7.71516 1.57146 6.35645 3.860251 -1.947184 1.161009 0.54211 2.39820 19.03694 3.860251 1.947184 1.161009 5.12476 2.39820 19.59352 -3.860251 1.947184 -1.161009 2.98555 2.17036 3.93285 -0.091154 0.549134 1.036814 6.15301 2.17036 9.10104 0.091154 0.549134 -1.036814 -1.02004 1.79931 21.78153 0.091154 -0.549134 -1.036814 6.68691 1.79931 16.84894 -0.091154 -0.549134 1.036814 8.50823 0.69270 3.98442 0.451513 -0.754895 1.782506 0.63033 0.69270 9.04946 -0.451513 -0.754895 -1.782506 4.33169 3.27697 21.96555 -0.451513 0.754895 -1.782506 12.20959 3.27697 16.90051 0.451513 0.754895 1.782506 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -245.4758585299 eV energy without entropy= -245.3662263689 energy(sigma->0) = -245.42104245 d Force = 0.1271808E+03[ 0.100E+03, 0.154E+03] d Energy = 0.1033905E+03 0.238E+02 d Force = 0.2107573E+04[ 0.171E+04, 0.250E+04] d Ewald = 0.2326487E+04-0.219E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5252019E+02 (-0.3150519E+03) number of electron 320.0000005 magnetization augmentation part 18.5059799 magnetization free energy = -0.297996103005E+03 energy without entropy= -0.297961479964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2705107E+02 (-0.2201666E+02) number of electron 320.0000004 magnetization augmentation part 23.3920920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4622 0.4622 free energy = -0.325047174914E+03 energy without entropy= -0.325022976692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2417215E+02 (-0.2057941E+01) number of electron 320.0000007 magnetization augmentation part 20.6656079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6363 0.6363 0.6363 free energy = -0.300875024959E+03 energy without entropy= -0.300853251025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1152197E+02 (-0.4032992E+01) number of electron 320.0000003 magnetization augmentation part 20.6748302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5113 0.7729 0.4124 0.3486 free energy = -0.312396991417E+03 energy without entropy= -0.312392250871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1324763E+02 (-0.5811513E+00) number of electron 320.0000005 magnetization augmentation part 21.0214401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5588 1.0945 0.6041 0.2682 0.2682 free energy = -0.299149363178E+03 energy without entropy= -0.299123215148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.2646730E+00 (-0.3821127E+00) number of electron 320.0000005 magnetization augmentation part 20.3316830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5568 1.1462 0.5567 0.4495 0.4495 0.1822 free energy = -0.299414036165E+03 energy without entropy= -0.299364463215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1182726E+01 (-0.1108145E+00) number of electron 320.0000006 magnetization augmentation part 20.5436345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5495 1.3276 0.5042 0.5042 0.5035 0.2741 0.1834 free energy = -0.298231309934E+03 energy without entropy= -0.298158162517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2312605E-01 (-0.5574784E-01) number of electron 320.0000006 magnetization augmentation part 20.5215433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5924 1.7046 0.5892 0.5892 0.4344 0.4344 0.1977 0.1977 free energy = -0.298208183886E+03 energy without entropy= -0.298126281702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.1057507E+00 (-0.1118054E+00) number of electron 320.0000005 magnetization augmentation part 20.3576943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6717 1.8866 1.1058 0.7805 0.4114 0.4114 0.4190 0.1794 0.1794 free energy = -0.298313934541E+03 energy without entropy= -0.298235818904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.8135355E-02 (-0.1413926E+00) number of electron 320.0000006 magnetization augmentation part 20.6022661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6629 1.9666 1.2505 0.6094 0.6094 0.5100 0.3361 0.3361 0.1741 0.1741 free energy = -0.298322069896E+03 energy without entropy= -0.298269178820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1808618E+00 (-0.2396058E-01) number of electron 320.0000006 magnetization augmentation part 20.5555664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6806 2.0520 1.4221 0.6705 0.6705 0.5692 0.3879 0.3425 0.3425 0.1746 0.1746 free energy = -0.298141208072E+03 energy without entropy= -0.298058598536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.1645489E-01 (-0.4885740E-02) number of electron 320.0000006 magnetization augmentation part 20.5159359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6720 2.2611 1.2977 0.5800 0.5800 0.6191 0.6191 0.4058 0.3399 0.3399 0.1747 0.1747 free energy = -0.298124753182E+03 energy without entropy= -0.298033548980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.9836795E-02 (-0.1716030E-02) number of electron 320.0000006 magnetization augmentation part 20.4695241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7029 2.2632 1.4281 0.8058 0.8058 0.6176 0.6176 0.4813 0.3622 0.3622 0.3413 0.1746 0.1746 free energy = -0.298134589976E+03 energy without entropy= -0.298043733750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.9159850E-02 (-0.2170013E-02) number of electron 320.0000006 magnetization augmentation part 20.4981952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7526 2.2820 2.1145 0.8608 0.8608 0.6239 0.6239 0.5605 0.3677 0.3677 0.4158 0.3576 0.1746 0.1746 free energy = -0.298125430126E+03 energy without entropy= -0.298033252466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.1227299E-02 (-0.9152863E-03) number of electron 320.0000006 magnetization augmentation part 20.4989295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7514 2.4468 2.0508 0.8257 0.8257 0.5884 0.5884 0.6509 0.6509 0.4719 0.3603 0.3603 0.3510 0.1746 0.1746 free energy = -0.298126657425E+03 energy without entropy= -0.298033438546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2291530E-02 (-0.3168433E-03) number of electron 320.0000006 magnetization augmentation part 20.4918952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7844 2.5111 2.0735 1.0806 1.0806 0.7340 0.7340 0.6092 0.6092 0.4575 0.4575 0.3604 0.3604 0.3495 0.1746 0.1746 free energy = -0.298124365895E+03 energy without entropy= -0.298029930123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.1133304E-03 (-0.6434579E-04) number of electron 320.0000006 magnetization augmentation part 20.4824017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8176 2.6629 2.1614 1.4835 0.9857 0.6089 0.6089 0.8212 0.7160 0.7160 0.3602 0.3602 0.4747 0.4247 0.3486 0.1746 0.1746 free energy = -0.298124479226E+03 energy without entropy= -0.298029504025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5696337E-04 (-0.1648068E-04) number of electron 320.0000006 magnetization augmentation part 20.4824017 magnetization free energy = -0.298124536189E+03 energy without entropy= -0.298029290659E+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 -36.6289 2 -36.6289 3 -36.9633 4 -36.9633 5 -98.5839 6 -98.5839 7 -98.5839 8 -98.5839 9 -79.3074 10 -79.3074 11 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----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 -1.75943 0.00000 12.63451 -0.000000 0.000000 -0.000000 4.46622 3.42587 6.41115 -0.000000 27.547881 -0.000000 8.05272 0.46735 19.13955 0.000000 -27.547881 -0.000000 8.86278 3.48510 3.25997 -0.987260 -2.177722 3.215330 10.76152 3.48510 9.75011 0.987260 -2.177722 -3.215330 3.65616 0.40812 22.29073 0.987260 2.177722 -3.215330 1.75742 0.40812 15.80059 -0.987260 2.177722 3.215330 2.43674 0.75269 3.49882 -1.496564 1.321854 1.107639 6.49569 0.75269 9.32348 1.496564 1.321854 -1.107639 10.08220 3.14053 22.05188 1.496564 -1.321854 -1.107639 6.02325 3.14053 16.22722 -1.496564 -1.321854 1.107639 10.01256 3.43312 4.42151 0.965630 0.389088 0.690098 9.61174 3.43312 8.58857 -0.965630 0.389088 -0.690098 2.50638 0.46010 21.12919 -0.965630 -0.389088 -0.690098 2.90720 0.46010 16.96213 0.965630 -0.389088 0.690098 9.50560 3.80958 1.87444 1.723927 0.819051 -1.634584 10.11870 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0.387784 0.029157 1.46903 0.56684 4.60344 -0.066059 0.387784 -0.029157 5.05553 3.32638 17.33184 -0.066059 -0.387784 -0.029157 11.04991 3.32638 20.94726 0.066059 -0.387784 0.029157 9.02990 2.24037 7.81552 0.052513 -1.497201 -1.553881 10.59440 2.24037 5.19455 -0.052513 -1.497201 1.553881 3.48904 1.65285 17.73517 -0.052513 1.497201 1.553881 1.92454 1.65285 20.35614 0.052513 1.497201 -1.553881 3.62047 0.65714 7.84964 0.921495 1.006585 0.079578 5.31196 0.65714 4.97265 -0.921495 1.006585 -0.079578 8.89847 3.23608 17.70105 -0.921495 -1.006585 -0.079578 7.20697 3.23608 20.57805 0.921495 -1.006585 0.079578 1.54734 1.57142 6.63875 -2.644392 -1.198679 -1.157677 7.38509 1.57142 6.18354 2.644392 -1.198679 1.157677 0.27973 2.32180 18.72416 2.644392 1.198679 1.157677 5.13385 2.32180 19.36715 -2.644392 1.198679 -1.157677 2.93967 2.22666 3.92379 0.625710 1.615662 1.939590 5.99276 2.22666 8.89850 -0.625710 1.615662 -1.939590 -1.11260 1.66656 21.43912 -0.625710 -1.615662 -1.939590 6.52618 1.66656 16.65219 0.625710 -1.615662 1.939590 8.36098 0.60507 3.94816 0.970145 -1.800529 3.058087 0.57146 0.60507 8.87413 -0.970145 -1.800529 -3.058087 4.15796 3.28815 21.60254 -0.970145 1.800529 -3.058087 11.94748 3.28815 16.67656 0.970145 1.800529 3.058087 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -298.1245361890 eV energy without entropy= -298.0292906587 energy(sigma->0) = -298.07691342 d Force = 0.5644362E+02[ 0.554E+02, 0.575E+02] d Energy = 0.5264868E+02 0.379E+01 d Force = 0.8535947E+03[ 0.722E+03, 0.986E+03] d Ewald = 0.9982885E+03-0.145E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7350315E+02 (-0.1151704E+04) number of electron 319.9999992 magnetization augmentation part 19.0708730 magnetization free energy = -0.371627632525E+03 energy without entropy= -0.371627632525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6603061E+02 (-0.9449593E+02) number of electron 319.9999992 magnetization augmentation part 24.4289415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6138 0.6138 free energy = -0.437658246772E+03 energy without entropy= -0.437658246772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1477996E+02 (-0.3592528E+01) number of electron 319.9999992 magnetization augmentation part 22.5173945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1277 0.8016 1.4537 free energy = -0.422878284833E+03 energy without entropy= -0.422878284833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1699070E+01 (-0.1907302E+01) number of electron 319.9999992 magnetization augmentation part 21.7708093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3391 2.2477 0.8848 0.8848 free energy = -0.421179214529E+03 energy without entropy= -0.421179214529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1498402E+00 (-0.9863698E-01) number of electron 319.9999992 magnetization augmentation part 21.9747212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3140 2.5045 0.8913 0.8913 0.9689 free energy = -0.421029374279E+03 energy without entropy= -0.421029374279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2267506E-01 (-0.2904635E-01) number of electron 319.9999992 magnetization augmentation part 21.8684093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 2.6562 1.2393 0.8183 0.8183 0.8804 free energy = -0.421006699222E+03 energy without entropy= -0.421006699222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1288591E-01 (-0.3658990E-02) number of electron 319.9999992 magnetization augmentation part 21.8916455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 3.1899 1.8294 0.9662 0.8586 0.8586 0.6583 free energy = -0.420993813315E+03 energy without entropy= -0.420993813315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1190197E-02 (-0.1772069E-02) number of electron 319.9999992 magnetization augmentation part 21.9077612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 2.5504 1.9595 1.1274 1.1274 0.8329 0.8329 0.7041 free energy = -0.420992623119E+03 energy without entropy= -0.420992623119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5668131E-03 (-0.3355633E-03) number of electron 319.9999992 magnetization augmentation part 21.8982964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2937 2.7133 1.9104 1.5919 0.9851 0.8537 0.8537 0.7207 0.7207 free energy = -0.420992056306E+03 energy without entropy= -0.420992056306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.3204705E-04 (-0.2562347E-04) number of electron 319.9999992 magnetization augmentation part 21.8982964 magnetization free energy = -0.420992088353E+03 energy without entropy= -0.420992088353E+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 -37.3777 2 -37.3777 3 -37.4305 4 -37.4305 5 -97.6370 6 -97.6370 7 -97.6370 8 -97.6370 9 -77.3450 10 -77.3450 11 -77.3450 12 -77.3450 13 -77.0319 14 -77.0319 15 -77.0319 16 -77.0319 17 -77.8665 18 -77.8665 19 -77.8665 20 -77.8665 21 -77.0041 22 -77.0041 23 -77.0041 24 -77.0041 25 -75.1148 26 -75.1148 27 -75.1148 28 -75.1148 29 -74.8283 30 -74.8283 31 -74.8283 32 -74.8283 33 -75.2349 34 -75.2349 35 -75.2349 36 -75.2349 37 -76.0457 38 -76.0456 39 -76.0457 40 -76.0456 41 -74.4656 42 -74.4656 43 -74.4656 44 -74.4656 45 -75.2448 46 -75.2448 47 -75.2448 48 -75.2448 49 -37.6323 50 -37.6323 51 -37.6323 52 -37.6323 53 -37.8372 54 -37.8372 55 -37.8372 56 -37.8372 57 -37.5415 58 -37.5415 59 -37.5415 60 -37.5415 61 -37.4078 62 -37.4078 63 -37.4078 64 -37.4078 65 -37.5523 66 -37.5523 67 -37.5523 68 -37.5523 69 -37.6927 70 -37.6927 71 -37.6927 72 -37.6927 73 -38.0884 74 -38.0884 75 -38.0884 76 -38.0884 77 -38.0262 78 -38.0262 79 -38.0262 80 -38.0262 81 -37.2485 82 -37.2485 83 -37.2485 84 -37.2485 85 -37.1668 86 -37.1668 87 -37.1668 88 -37.1668 89 -37.6597 90 -37.6598 91 -37.6597 92 -37.6598 93 -37.6746 94 -37.6746 95 -37.6746 96 -37.6746 E-fermi : -0.2801 XC(G=0): -8.1353 alpha+bet : -6.1056 Fermi energy: -0.2800698756 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1664 2.00000 2 -25.1660 2.00000 3 -25.1656 2.00000 4 -25.1652 2.00000 5 -21.6999 2.00000 6 -21.6987 2.00000 7 -21.6974 2.00000 8 -21.6962 2.00000 9 -21.1802 2.00000 10 -21.1800 2.00000 11 -21.1791 2.00000 12 -21.1789 2.00000 13 -20.9718 2.00000 14 -20.9711 2.00000 15 -20.9700 2.00000 16 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-0.029468 5.69871 3.03008 15.74032 0.772410 0.740735 0.029468 9.62936 3.30187 4.20777 -1.224889 0.011298 -1.479171 9.23176 3.30187 8.29293 1.224889 0.011298 1.479171 2.25930 0.44124 20.55890 1.224889 -0.011298 1.479171 2.65689 0.44124 16.47373 -1.224889 -0.011298 -1.479171 9.16705 3.66078 1.75586 0.752787 0.243543 0.072709 9.69407 3.66078 10.74483 -0.752787 0.243543 -0.072709 2.72160 0.08233 23.01080 -0.752787 -0.243543 -0.072709 2.19459 0.08233 14.02183 0.752787 -0.243543 0.072709 7.82127 1.96196 3.00874 1.013358 2.203971 -0.264842 11.03984 1.96196 9.49195 -1.013358 2.203971 0.264842 4.06738 1.78115 21.75792 -1.013358 -2.203971 0.264842 0.84881 1.78115 15.27471 1.013358 -2.203971 -0.264842 11.12940 1.36387 0.99898 1.396191 7.347148 8.375234 7.73171 1.36387 11.50172 -1.396191 7.347148 -8.375234 0.75925 2.37924 23.76769 -1.396191 -7.347148 -8.375234 4.15694 2.37924 13.26495 1.396191 -7.347148 8.375234 5.28056 2.76719 1.59474 2.304083 -8.557070 6.409001 3.24712 2.76719 10.81206 -2.304083 -8.557070 -6.409001 6.60809 0.97592 23.17192 -2.304083 8.557070 -6.409001 8.64153 0.97592 13.95460 2.304083 8.557070 6.409001 8.60784 0.24204 0.58050 -10.880299 4.298856 1.893312 -0.08016 0.24204 11.82631 10.880299 4.298856 -1.893312 -1.88591 -0.24204 24.13922 10.880299 -4.298856 -1.893312 6.80209 -0.24204 12.89341 -10.880299 -4.298856 1.893312 8.28247 1.01523 6.72055 -4.623893 4.819457 6.563100 10.57864 1.01523 5.78015 4.623893 4.819457 -6.563100 3.60618 2.72788 18.04612 4.623893 -4.819457 -6.563100 1.31001 2.72788 18.98652 -4.623893 -4.819457 6.563100 3.26819 2.16385 6.94446 -8.086713 -10.715306 4.351481 5.25949 2.16385 5.46235 8.086713 -10.715306 -4.351481 8.62046 1.57926 17.82221 8.086713 10.715306 -4.351481 6.62916 1.57926 19.30432 -8.086713 10.715306 4.351481 13.48123 3.35812 4.79871 -4.175060 -0.541097 -9.396839 5.37989 3.35812 7.70198 4.175060 -0.541097 9.396839 -1.59258 0.38499 19.96795 4.175060 0.541097 9.396839 6.50876 0.38499 17.06468 -4.175060 0.541097 -9.396839 1.36034 1.38866 2.04374 -1.898718 -0.851928 -4.605666 7.16734 1.38866 10.36307 1.898718 -0.851928 4.605666 0.19488 2.35445 22.62904 1.898718 0.851928 4.605666 4.72131 2.35445 14.40360 -1.898718 0.851928 -4.605666 10.42501 2.57917 1.54430 1.222028 -3.266855 -2.025183 8.43610 2.57917 10.95639 -1.222028 -3.266855 2.025183 1.46364 1.16394 23.22236 -1.222028 3.266855 2.025183 3.45255 1.16394 13.81027 1.222028 3.266855 -2.025183 4.75567 1.37389 1.71387 0.835567 3.809681 -0.761171 3.77202 1.37389 10.69293 -0.835567 3.809681 0.761171 7.13298 2.36922 23.05279 -0.835567 -3.809681 0.761171 8.11664 2.36922 14.07373 0.835567 -3.809681 -0.761171 6.18747 2.29964 2.31902 -3.158136 2.368652 -2.863186 2.34022 2.29964 10.08778 3.158136 2.368652 2.863186 5.70118 1.44347 22.44764 3.158136 -2.368652 2.863186 9.54843 1.44347 14.67888 -3.158136 -2.368652 -2.863186 8.06343 1.13151 1.42195 2.434177 -3.187575 -2.688611 0.46425 1.13151 10.98485 -2.434177 -3.187575 2.688611 3.82522 2.61160 23.34471 -2.434177 3.187575 2.688611 11.42440 2.61160 13.78181 2.434177 3.187575 -2.688611 7.42930 0.17841 -0.11018 4.670476 -0.029520 2.204724 1.09839 0.17841 12.51698 -4.670476 -0.029520 -2.204724 8.07085 3.56470 0.25101 -4.670476 0.029520 -2.204724 10.79026 3.56470 12.24968 4.670476 0.029520 2.204724 7.34896 0.65118 7.74975 2.381934 0.634773 -2.793068 1.17872 0.65118 4.65705 -2.381934 0.634773 2.793068 4.53969 3.09193 17.01691 -2.381934 -0.634773 2.793068 10.70993 3.09193 20.10961 2.381934 -0.634773 -2.793068 8.58591 1.99813 7.46168 -0.478581 -3.090367 -2.656368 10.27520 1.99813 5.03902 0.478581 -3.090367 2.656368 3.30274 1.74498 17.30499 0.478581 3.090367 2.656368 1.61345 1.74498 19.72764 -0.478581 3.090367 -2.656368 3.34058 0.84165 7.48502 0.637841 4.378897 -1.429554 5.18710 0.84165 4.92178 -0.637841 4.378897 1.429554 8.54807 2.90146 17.28164 -0.637841 -4.378897 1.429554 6.70155 2.90146 19.84488 0.637841 -4.378897 -1.429554 1.77808 1.56900 6.55685 2.165956 1.308765 0.099902 6.74961 1.56900 5.84995 -2.165956 1.308765 -0.099902 -0.22286 2.17411 18.11592 -2.165956 -1.308765 -0.099902 5.13905 2.17411 18.91671 2.165956 -1.308765 0.099902 2.84731 2.32963 3.90271 1.403296 3.351188 3.234636 5.68038 2.32963 8.50410 -1.403296 3.351188 -3.234636 -1.29209 1.41348 20.77007 -1.403296 -3.351188 -3.234636 6.20827 1.41348 16.26257 1.403296 -3.351188 3.234636 8.07020 0.43874 3.87401 1.264206 -2.763997 3.690726 0.45748 0.43874 8.53280 -1.264206 -2.763997 -3.690726 3.81845 3.30437 20.89266 -1.264206 2.763997 -3.690726 11.43117 3.30437 16.23387 1.264206 2.763997 3.690726 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -420.9920883526 eV energy without entropy= -420.9920883526 energy(sigma->0) = -420.99208835 d Force = 0.1135895E+03[ 0.120E+03, 0.107E+03] d Energy = 0.1228676E+03-0.928E+01 d Force = 0.8327374E+03[ 0.272E+03, 0.139E+04] d Ewald = 0.1184475E+04-0.352E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5370807E+02 (-0.3299912E+03) number of electron 320.0000007 magnetization augmentation part 22.1693962 magnetization free energy = -0.474700130413E+03 energy without entropy= -0.474700130413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.8303500E+01 (-0.1243280E+02) number of electron 320.0000007 magnetization augmentation part 23.4138832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8729 0.8729 free energy = -0.483003630380E+03 energy without entropy= -0.483003630380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8961526E+00 (-0.2669940E+00) number of electron 320.0000007 magnetization augmentation part 23.2849297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 1.0055 1.7616 free energy = -0.482107477808E+03 energy without entropy= -0.482107477808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4105726E+00 (-0.1637949E+00) number of electron 320.0000007 magnetization augmentation part 23.1758740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 1.9435 0.9660 0.9660 free energy = -0.481696905242E+03 energy without entropy= -0.481696905242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1723967E-01 (-0.2395570E-01) number of electron 320.0000007 magnetization augmentation part 23.2130766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 2.0066 1.1003 0.9304 0.9304 free energy = -0.481679665577E+03 energy without entropy= -0.481679665577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1879738E-02 (-0.3143204E-02) number of electron 320.0000007 magnetization augmentation part 23.2084136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 1.8346 1.8346 0.9206 0.8747 0.8747 free energy = -0.481681545315E+03 energy without entropy= -0.481681545315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4970956E-03 (-0.2546130E-03) number of electron 320.0000007 magnetization augmentation part 23.2096720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4564 2.4623 2.4623 0.9212 0.9212 0.9856 0.9856 free energy = -0.481681048219E+03 energy without entropy= -0.481681048219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1028340E-03 (-0.2092597E-03) number of electron 320.0000007 magnetization augmentation part 23.2049295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 2.7293 2.0456 1.2996 1.0121 0.8453 0.9615 0.9615 free energy = -0.481681151053E+03 energy without entropy= -0.481681151053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.7179835E-04 (-0.5340678E-04) number of electron 320.0000007 magnetization augmentation part 23.2049295 magnetization free energy = -0.481681079255E+03 energy without entropy= -0.481681079255E+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 -38.0413 2 -38.0413 3 -38.2983 4 -38.2983 5 -96.2717 6 -96.2717 7 -96.2717 8 -96.2717 9 -75.9041 10 -75.9041 11 -75.9041 12 -75.9041 13 -75.7666 14 -75.7666 15 -75.7666 16 -75.7666 17 -76.1631 18 -76.1631 19 -76.1631 20 -76.1631 21 -75.7676 22 -75.7676 23 -75.7676 24 -75.7676 25 -75.3483 26 -75.3483 27 -75.3483 28 -75.3483 29 -75.1139 30 -75.1139 31 -75.1139 32 -75.1139 33 -75.4536 34 -75.4536 35 -75.4536 36 -75.4536 37 -75.9745 38 -75.9745 39 -75.9745 40 -75.9745 41 -75.3348 42 -75.3348 43 -75.3348 44 -75.3348 45 -75.5133 46 -75.5133 47 -75.5133 48 -75.5133 49 -38.3251 50 -38.3251 51 -38.3251 52 -38.3251 53 -37.8537 54 -37.8536 55 -37.8537 56 -37.8536 57 -37.5715 58 -37.5715 59 -37.5715 60 -37.5715 61 -38.1468 62 -38.1468 63 -38.1468 64 -38.1468 65 -38.2137 66 -38.2137 67 -38.2137 68 -38.2137 69 -38.1116 70 -38.1115 71 -38.1116 72 -38.1115 73 -38.3499 74 -38.3499 75 -38.3499 76 -38.3499 77 -38.5890 78 -38.5890 79 -38.5890 80 -38.5890 81 -37.8374 82 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2.291007 7.92439 0.35706 3.83617 0.719681 -1.285870 1.880620 0.40092 0.35706 8.36289 -0.719681 -1.285870 -1.880620 3.64912 3.31099 20.53847 -0.719681 1.285870 -1.880620 11.17259 3.31099 16.01176 0.719681 1.285870 1.880620 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -481.6810792546 eV energy without entropy= -481.6810792546 energy(sigma->0) = -481.68107925 d Force = 0.5377053E+02[ 0.465E+02, 0.611E+02] d Energy = 0.6068899E+02-0.692E+01 d Force =-0.5287176E+02[-0.244E+03, 0.138E+03] d Ewald = 0.1258307E+03-0.179E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1649663E+02 (-0.8940604E+02) number of electron 319.9999995 magnetization augmentation part 23.7916460 magnetization free energy = -0.498177780761E+03 energy without entropy= -0.498177780761E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1919801E+01 (-0.2594416E+01) number of electron 319.9999995 magnetization augmentation part 24.2077723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0547 1.0547 free energy = -0.500097582128E+03 energy without entropy= -0.500097582128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3009324E+00 (-0.5427885E-01) number of electron 319.9999995 magnetization augmentation part 24.2452736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 1.0829 1.8332 free energy = -0.499796649773E+03 energy without entropy= -0.499796649773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8814423E-01 (-0.3091303E-01) number of electron 319.9999995 magnetization augmentation part 24.1974141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 2.1289 0.9662 0.9662 free energy = -0.499708505541E+03 energy without entropy= -0.499708505541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1359827E-02 (-0.5124766E-02) number of electron 319.9999995 magnetization augmentation part 24.2007851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2104 2.0338 0.9063 0.9063 0.9951 free energy = -0.499709865369E+03 energy without entropy= -0.499709865369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.4043319E-03 (-0.4162982E-03) number of electron 319.9999995 magnetization augmentation part 24.2012865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 1.9654 1.4625 1.0018 1.0306 1.0306 free energy = -0.499709461037E+03 energy without entropy= -0.499709461037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2579353E-03 (-0.8648324E-04) number of electron 319.9999995 magnetization augmentation part 24.2008180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 2.4633 2.3870 0.9714 0.9714 0.9729 0.9729 free energy = -0.499709203102E+03 energy without entropy= -0.499709203102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.8806303E-05 (-0.4877543E-04) number of electron 319.9999995 magnetization augmentation part 24.2008180 magnetization free energy = -0.499709211908E+03 energy without entropy= -0.499709211908E+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 -38.4506 2 -38.4506 3 -38.7884 4 -38.7884 5 -95.6239 6 -95.6239 7 -95.6239 8 -95.6239 9 -75.2618 10 -75.2618 11 -75.2618 12 -75.2618 13 -75.1922 14 -75.1922 15 -75.1922 16 -75.1922 17 -75.3665 18 -75.3665 19 -75.3665 20 -75.3665 21 -75.2026 22 -75.2026 23 -75.2026 24 -75.2026 25 -75.5819 26 -75.5819 27 -75.5819 28 -75.5819 29 -75.3478 30 -75.3478 31 -75.3478 32 -75.3478 33 -75.6681 34 -75.6681 35 -75.6681 36 -75.6681 37 -76.0808 38 -76.0808 39 -76.0808 40 -76.0808 41 -75.7685 42 -75.7685 43 -75.7685 44 -75.7685 45 -75.7512 46 -75.7512 47 -75.7512 48 -75.7512 49 -39.2246 50 -39.2246 51 -39.2246 52 -39.2246 53 -38.6154 54 -38.6154 55 -38.6154 56 -38.6154 57 -38.2738 58 -38.2738 59 -38.2738 60 -38.2738 61 -38.9783 62 -38.9782 63 -38.9783 64 -38.9782 65 -39.2372 66 -39.2372 67 -39.2372 68 -39.2372 69 -38.9253 70 -38.9253 71 -38.9253 72 -38.9253 73 -39.3661 74 -39.3661 75 -39.3661 76 -39.3661 77 -39.4048 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----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.84049 0.00000 12.07172 0.000000 0.000000 0.000000 4.11206 3.18907 6.04759 0.000000 1.104561 0.000000 7.30388 0.44146 18.13105 -0.000000 -1.104561 0.000000 8.29421 3.24349 2.98946 -0.222372 -0.257375 0.629615 9.99452 3.24349 9.12920 0.222372 -0.257375 -0.629615 3.12173 0.38704 21.18918 0.222372 0.257375 -0.629615 1.42142 0.38704 15.04944 -0.222372 0.257375 0.629615 2.26334 0.68348 3.29171 -0.108451 0.172967 0.170088 5.96078 0.68348 8.80347 0.108451 0.172967 -0.170088 9.15260 2.94705 20.88693 0.108451 -0.172967 -0.170088 5.45516 2.94705 15.37517 -0.108451 -0.172967 0.170088 9.34219 3.20341 4.04767 0.084081 -0.063656 -0.016857 8.94653 3.20341 8.07099 -0.084081 -0.063656 0.016857 2.07374 0.42712 20.13097 -0.084081 0.063656 0.016857 2.46940 0.42712 16.10765 0.084081 0.063656 -0.016857 8.91318 3.54922 1.66682 0.575275 0.173373 -0.490044 9.37555 3.54922 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0.31660 3.81706 0.135309 0.829284 -0.136133 0.37275 0.31660 8.27812 -0.135309 0.829284 0.136133 3.56457 3.31392 20.36158 -0.135309 -0.829284 0.136133 11.04319 3.31392 15.90052 0.135309 -0.829284 -0.136133 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -499.7092119080 eV energy without entropy= -499.7092119080 energy(sigma->0) = -499.70921191 d Force = 0.1615390E+02[ 0.888E+01, 0.234E+02] d Energy = 0.1802813E+02-0.187E+01 d Force =-0.1849661E+03[-0.247E+03,-0.123E+03] d Ewald =-0.9823639E+02-0.867E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.9010641E+00 (-0.1963586E+02) number of electron 319.9999990 magnetization augmentation part 24.5855269 magnetization free energy = -0.500610267171E+03 energy without entropy= -0.500610267171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3982328E+00 (-0.5556443E+00) number of electron 319.9999990 magnetization augmentation part 24.7636058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0917 1.0917 free energy = -0.501008499993E+03 energy without entropy= -0.501008499993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.8637223E-01 (-0.1344908E-01) number of electron 319.9999990 magnetization augmentation part 24.7861523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 1.1419 1.7413 free energy = -0.500922127760E+03 energy without entropy= -0.500922127760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2092990E-01 (-0.7155036E-02) number of electron 319.9999990 magnetization augmentation part 24.7645576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 2.2468 1.0018 1.0018 free energy = -0.500901197859E+03 energy without entropy= -0.500901197859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3493893E-03 (-0.1151645E-02) number of electron 319.9999990 magnetization augmentation part 24.7645918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 2.1132 0.9459 0.9459 0.8604 free energy = -0.500901547248E+03 energy without entropy= -0.500901547248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.2015024E-03 (-0.7159592E-04) number of electron 319.9999990 magnetization augmentation part 24.7641744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 2.1672 1.3724 1.0062 1.1645 1.1645 free energy = -0.500901345746E+03 energy without entropy= -0.500901345746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change 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-.559E+02 0.546E+02 -.163E+01 0.739E+01 -.597E+01 -.717E-03 0.344E-02 -.409E-02 0.173E+02 0.461E+02 0.472E+02 -.192E+02 -.559E+02 -.546E+02 0.163E+01 0.739E+01 0.597E+01 0.717E-03 0.344E-02 0.409E-02 ----------------------------------------------------------------------------------------------- 0.400E-11 -.255E-10 0.314E-10 0.167E-12 -.213E-12 0.291E-12 0.977E-14 0.711E-14 -.355E-14 -.411E-12 0.539E-13 -.158E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 -1.84580 0.00000 12.03483 -0.000000 -0.000000 -0.000000 4.08885 3.17356 6.02376 -0.000000 0.851036 -0.000000 7.25479 0.43975 18.06494 -0.000000 -0.851036 -0.000000 8.25694 3.22766 2.97172 -0.144059 -0.111139 0.331185 9.94425 3.22766 9.08852 0.144059 -0.111139 -0.331185 3.08670 0.38565 21.11699 0.144059 0.111139 -0.331185 1.39939 0.38565 15.00019 -0.144059 0.111139 0.331185 2.25195 0.67897 3.27814 -0.332974 0.389386 0.229202 5.92574 0.67897 8.76939 0.332974 0.389386 -0.229202 9.09169 2.93434 20.81056 0.332974 -0.389386 -0.229202 5.41789 2.93434 15.31932 -0.332974 -0.389386 0.229202 9.29829 3.18835 4.02320 0.370335 -0.074799 0.302309 8.90289 3.18835 8.03703 -0.370335 -0.074799 -0.302309 2.04534 0.42496 20.06551 -0.370335 0.074799 -0.302309 2.44075 0.42496 16.05167 0.370335 0.074799 0.302309 8.87436 3.53216 1.65320 0.556617 0.180236 -0.624007 9.32683 3.53216 10.40703 -0.556617 0.180236 0.624007 2.46928 0.08115 22.43551 -0.556617 -0.180236 0.624007 2.01681 0.08115 13.68167 0.556617 -0.180236 -0.624007 7.57188 1.90741 2.87774 -0.210432 -0.250618 -0.063974 10.62930 1.90741 9.18250 0.210432 -0.250618 0.063974 3.77176 1.70590 21.21097 0.210432 0.250618 0.063974 0.71433 1.70590 14.90621 -0.210432 0.250618 -0.063974 10.73626 1.48169 1.07510 -0.707179 1.645701 -0.399860 7.46493 1.48169 10.98513 0.707179 1.645701 0.399860 0.60738 2.13162 23.01361 0.707179 -1.645701 0.399860 3.87871 2.13162 13.10358 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2.121624 0.31726 0.95443 10.88242 0.415529 1.724582 -2.121624 3.48321 2.65888 22.92360 0.415529 -1.724582 -2.121624 11.02638 2.65888 13.20629 -0.415529 -1.724582 2.121624 7.36665 0.21222 -0.03206 -0.549668 -0.412496 -0.879835 0.81105 0.21222 12.07959 0.549668 -0.412496 0.879835 7.66859 3.40108 0.05111 0.549668 0.412496 0.879835 10.53259 3.40108 12.00912 -0.549668 0.412496 -0.879835 7.24703 0.72173 7.34595 -2.002268 -1.222679 1.806051 0.93067 0.72173 4.70158 2.002268 -1.222679 -1.806051 4.09661 2.89158 16.74276 2.002268 1.222679 -1.806051 10.41297 2.89158 19.38713 -2.002268 1.222679 1.806051 8.20386 1.79217 7.15718 1.281644 2.172980 0.887666 9.99733 1.79217 4.90306 -1.281644 2.172980 -0.887666 3.13978 1.82114 16.93153 -1.281644 -2.172980 -0.887666 1.34631 1.82114 19.18565 1.281644 -2.172980 0.887666 3.10101 0.99647 7.17212 1.391173 -0.629967 0.893649 5.07668 0.99647 4.87541 -1.391173 -0.629967 -0.893649 8.24263 2.61684 16.91659 -1.391173 0.629967 -0.893649 6.26695 2.61684 19.21330 1.391173 0.629967 0.893649 1.97053 1.56560 6.48268 0.907413 1.262917 -0.105893 6.20717 1.56560 5.56485 -0.907413 1.262917 0.105893 -0.65038 2.04771 17.59332 -0.907413 -1.262917 0.105893 5.13647 2.04771 18.52386 0.907413 -1.262917 -0.105893 2.76614 2.41443 3.88264 -0.156317 -1.387096 -0.502600 5.41155 2.41443 8.16488 0.156317 -1.387096 0.502600 -1.44600 1.19888 20.19336 0.156317 1.387096 0.502600 5.93209 1.19888 15.92382 -0.156317 1.387096 -0.502600 7.81785 0.29812 3.80825 -0.237167 2.364857 -1.444112 0.35985 0.29812 8.23927 0.237167 2.364857 1.444112 3.52579 3.31519 20.28045 0.237167 -2.364857 1.444112 10.98379 3.31519 15.84943 -0.237167 -2.364857 -1.444112 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -500.9012724738 eV energy without entropy= -500.9012724738 energy(sigma->0) = -500.90127247 d Force = 0.1248873E+01[-0.159E+01, 0.409E+01] d Energy = 0.1192061E+01 0.568E-01 d Force =-0.1292399E+03[-0.145E+03,-0.114E+03] d Ewald =-0.9036636E+02-0.389E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2676835E+00 (-0.2281016E+01) number of electron 319.9999991 magnetization augmentation part 24.6295315 magnetization free energy = -0.501169029286E+03 energy without entropy= -0.501169029286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.4330151E-01 (-0.6303609E-01) number of electron 319.9999991 magnetization augmentation part 24.5729574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 1.1333 free energy = -0.501212330795E+03 energy without entropy= -0.501212330795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.9911892E-02 (-0.1538395E-02) number of electron 319.9999991 magnetization augmentation part 24.5585647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 1.1142 1.8173 free energy = -0.501202418903E+03 energy without entropy= -0.501202418903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2056624E-02 (-0.8383288E-03) number of electron 319.9999991 magnetization augmentation part 24.5616861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 2.1540 1.0125 1.0125 free energy = -0.501200362279E+03 energy without entropy= -0.501200362279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.6746040E-04 (-0.1239421E-03) number of electron 319.9999991 magnetization augmentation part 24.5629186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2156 2.0249 1.1018 0.8678 0.8678 free energy = -0.501200429739E+03 energy without entropy= -0.501200429739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2487829E-04 (-0.4457726E-05) number of electron 319.9999991 magnetization augmentation part 24.5629186 magnetization free energy = -0.501200404861E+03 energy without entropy= -0.501200404861E+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 -38.5857 2 -38.5857 3 -38.9524 4 -38.9524 5 -95.4390 6 -95.4390 7 -95.4390 8 -95.4390 9 -75.0831 10 -75.0830 11 -75.0831 12 -75.0830 13 -75.0314 14 -75.0314 15 -75.0314 16 -75.0314 17 -75.1399 18 -75.1399 19 -75.1399 20 -75.1399 21 -75.0434 22 -75.0435 23 -75.0434 24 -75.0435 25 -75.6706 26 -75.6706 27 -75.6706 28 -75.6706 29 -75.4344 30 -75.4344 31 -75.4344 32 -75.4344 33 -75.7523 34 -75.7523 35 -75.7523 36 -75.7523 37 -76.1487 38 -76.1487 39 -76.1487 40 -76.1487 41 -75.9104 42 -75.9104 43 -75.9104 44 -75.9104 45 -75.8447 46 -75.8447 47 -75.8447 48 -75.8447 49 -39.6105 50 -39.6104 51 -39.6105 52 -39.6104 53 -39.0305 54 -39.0305 55 -39.0305 56 -39.0305 57 -38.6475 58 -38.6475 59 -38.6475 60 -38.6475 61 -39.3216 62 -39.3215 63 -39.3216 64 -39.3215 65 -39.7188 66 -39.7188 67 -39.7188 68 -39.7188 69 -39.3077 70 -39.3077 71 -39.3077 72 -39.3077 73 -39.9173 74 -39.9173 75 -39.9173 76 -39.9173 77 -39.7681 78 -39.7681 79 -39.7681 80 -39.7681 81 -39.2899 82 -39.2899 83 -39.2899 84 -39.2899 85 -39.0407 86 -39.0407 87 -39.0407 88 -39.0407 89 -39.4286 90 -39.4286 91 -39.4286 92 -39.4286 93 -39.7516 94 -39.7516 95 -39.7516 96 -39.7516 E-fermi : -1.1501 XC(G=0): -8.2092 alpha+bet : -6.6514 Fermi energy: -1.1501265270 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8733 2.00000 2 -23.8721 2.00000 3 -23.8710 2.00000 4 -23.8698 2.00000 5 -21.3028 2.00000 6 -21.3025 2.00000 7 -21.0938 2.00000 8 -21.0930 2.00000 9 -20.8623 2.00000 10 -20.8614 2.00000 11 -20.7608 2.00000 12 -20.7588 2.00000 13 -20.7466 2.00000 14 -20.7444 2.00000 15 -20.6042 2.00000 16 -20.6040 2.00000 17 -20.5565 2.00000 18 -20.5554 2.00000 19 -20.4782 2.00000 20 -20.4781 2.00000 21 -20.4501 2.00000 22 -20.4493 2.00000 23 -20.3916 2.00000 24 -20.3916 2.00000 25 -20.2624 2.00000 26 -20.2623 2.00000 27 -20.2083 2.00000 28 -20.2083 2.00000 29 -19.6407 2.00000 30 -19.6369 2.00000 31 -19.6364 2.00000 32 -19.6330 2.00000 33 -19.6084 2.00000 34 -19.6079 2.00000 35 -19.6060 2.00000 36 -19.6047 2.00000 37 -19.5726 2.00000 38 -19.5721 2.00000 39 -19.5710 2.00000 40 -19.5701 2.00000 41 -9.6303 2.00000 42 -9.5991 2.00000 43 -9.5868 2.00000 44 -9.5541 2.00000 45 -8.8728 2.00000 46 -8.8686 2.00000 47 -8.7025 2.00000 48 -8.7021 2.00000 49 -8.5771 2.00000 50 -8.5721 2.00000 51 -8.5632 2.00000 52 -8.5415 2.00000 53 -8.3718 2.00000 54 -8.3592 2.00000 55 -8.3277 2.00000 56 -8.3256 2.00000 57 -8.0775 2.00000 58 -8.0630 2.00000 59 -7.9237 2.00000 60 -7.9061 2.00000 61 -7.6358 2.00000 62 -7.6246 2.00000 63 -7.5562 2.00000 64 -7.5359 2.00000 65 -7.4382 2.00000 66 -7.4337 2.00000 67 -7.4238 2.00000 68 -7.3975 2.00000 69 -7.2631 2.00000 70 -7.2471 2.00000 71 -7.1015 2.00000 72 -7.0704 2.00000 73 -7.0162 2.00000 74 -7.0142 2.00000 75 -6.9111 2.00000 76 -6.8912 2.00000 77 -6.8503 2.00000 78 -6.7695 2.00000 79 -6.7013 2.00000 80 -6.6195 2.00000 81 -6.3700 2.00000 82 -6.3609 2.00000 83 -6.3393 2.00000 84 -6.2879 2.00000 85 -6.1658 2.00000 86 -6.1365 2.00000 87 -6.0544 2.00000 88 -6.0360 2.00000 89 -5.9115 2.00000 90 -5.8268 2.00000 91 -5.7800 2.00000 92 -5.7446 2.00000 93 -5.7101 2.00000 94 -5.6604 2.00000 95 -5.2639 2.00000 96 -5.2553 2.00000 97 -5.2403 2.00000 98 -5.2235 2.00000 99 -5.1955 2.00000 100 -5.1602 2.00000 101 -5.1244 2.00000 102 -5.0903 2.00000 103 -5.0727 2.00000 104 -5.0207 2.00000 105 -3.8491 2.00000 106 -3.8373 2.00000 107 -3.7170 2.00000 108 -3.7159 2.00000 109 -3.6740 2.00000 110 -3.6625 2.00000 111 -3.6608 2.00000 112 -3.6608 2.00000 113 -3.6155 2.00000 114 -3.5420 2.00000 115 -3.5240 2.00000 116 -3.4935 2.00000 117 -3.4472 2.00000 118 -3.3875 2.00000 119 -3.3460 2.00000 120 -3.2884 2.00000 121 -3.2846 2.00000 122 -3.2783 2.00000 123 -3.2682 2.00000 124 -3.2475 2.00000 125 -3.2413 2.00000 126 -3.2406 2.00000 127 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18.54160 1.664840 -1.482599 0.115592 2.76982 2.41067 3.88358 0.027195 -0.715424 -0.053264 5.42363 2.41067 8.18013 -0.027195 -0.715424 0.053264 -1.43909 1.20848 20.21929 -0.027195 0.715424 0.053264 5.94454 1.20848 15.93910 0.027195 0.715424 -0.053264 7.82922 0.30440 3.81124 -0.101951 1.792712 -0.968305 0.36423 0.30440 8.25246 0.101951 1.792712 0.968305 3.53895 3.31475 20.30798 0.101951 -1.792712 0.968305 11.00394 3.31475 15.86676 -0.101951 -1.792712 -0.968305 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.2004048609 eV energy without entropy= -501.2004048609 energy(sigma->0) = -501.20040486 d Force = 0.1700723E+00[-0.204E+00, 0.544E+00] d Energy = 0.2991324E+00-0.129E+00 d Force = 0.4749564E+02[ 0.456E+02, 0.493E+02] d Ewald = 0.3430271E+02 0.132E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.5513720E-02 (-0.3109660E-01) number of electron 319.9999991 magnetization augmentation part 24.5794769 magnetization free energy = -0.501205943459E+03 energy without entropy= -0.501205943459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5958128E-03 (-0.8410675E-03) number of electron 319.9999991 magnetization augmentation part 24.5859326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 1.1723 free energy = -0.501206539272E+03 energy without entropy= -0.501206539272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1356594E-03 (-0.1966276E-04) number of electron 319.9999991 magnetization augmentation part 24.5872000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 1.0598 1.9918 free energy = -0.501206403612E+03 energy without entropy= -0.501206403612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2753890E-04 (-0.1313005E-04) number of electron 319.9999991 magnetization augmentation part 24.5872000 magnetization free energy = -0.501206376073E+03 energy without entropy= -0.501206376073E+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 -38.5914 2 -38.5914 3 -38.9575 4 -38.9575 5 -95.4298 6 -95.4298 7 -95.4298 8 -95.4298 9 -75.0737 10 -75.0737 11 -75.0737 12 -75.0737 13 -75.0233 14 -75.0233 15 -75.0233 16 -75.0233 17 -75.1280 18 -75.1279 19 -75.1280 20 -75.1279 21 -75.0353 22 -75.0353 23 -75.0353 24 -75.0353 25 -75.6772 26 -75.6772 27 -75.6772 28 -75.6772 29 -75.4406 30 -75.4406 31 -75.4406 32 -75.4406 33 -75.7581 34 -75.7581 35 -75.7581 36 -75.7581 37 -76.1527 38 -76.1527 39 -76.1527 40 -76.1527 41 -75.9171 42 -75.9171 43 -75.9171 44 -75.9171 45 -75.8501 46 -75.8501 47 -75.8501 48 -75.8501 49 -39.6359 50 -39.6359 51 -39.6359 52 -39.6359 53 -39.0591 54 -39.0591 55 -39.0591 56 -39.0591 57 -38.6726 58 -38.6726 59 -38.6726 60 -38.6726 61 -39.3434 62 -39.3433 63 -39.3434 64 -39.3433 65 -39.7503 66 -39.7503 67 -39.7503 68 -39.7503 69 -39.3328 70 -39.3328 71 -39.3328 72 -39.3328 73 -39.9541 74 -39.9541 75 -39.9541 76 -39.9541 77 -39.7911 78 -39.7911 79 -39.7911 80 -39.7911 81 -39.3175 82 -39.3175 83 -39.3175 84 -39.3175 85 -39.0676 86 -39.0676 87 -39.0676 88 -39.0676 89 -39.4534 90 -39.4534 91 -39.4534 92 -39.4534 93 -39.7743 94 -39.7743 95 -39.7743 96 -39.7743 E-fermi : -1.1381 XC(G=0): -8.2092 alpha+bet : -6.6546 Fermi energy: -1.1381279593 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0.022 -0.022 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.016 0.001 -0.018 -0.022 0.043 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 451.22543 451.22543 451.22543 Ewald -3711.81572 -2942.28981 -3608.30901 0.00000 -0.00000 956.67553 Hartree 2594.82580 2902.89156 2712.92200 0.00001 -0.00001 426.81566 E(xc) -1478.44708 -1475.24048 -1478.54518 0.00004 0.00001 3.05702 Local -3394.51461 -4338.52617 -3623.06090 0.00043 -0.00000 -1238.56916 n-local -846.77309 -851.90302 -856.32556 -0.00041 0.00057 3.90251 augment 215.82887 207.69587 217.47187 -0.00035 0.00009 -9.81325 Kinetic 6194.54477 6072.07864 6218.88852 -0.00136 0.00019 -140.59437 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 24.8743579 25.9320216 34.2671727 0.0000000 0.0000000 1.4739348 in kB 45.5419514 47.4784062 62.7390631 0.0000000 0.0000000 2.6985970 external PRESSURE = 51.9198069 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 875.09 direct lattice vectors reciprocal lattice vectors 10.035808664 0.000000000 0.015928721 0.099618984 -0.138180082 0.015251553 5.017904332 3.618466519 0.007964360 0.000000000 0.276360164 0.000000000 -3.688419799 0.000000000 24.091751542 -0.000065865 0.000000000 0.041497899 length of vectors 10.035821304 6.186495556 24.372462596 0.171027152 0.276360164 0.041497951 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 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----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -501.2063760733 eV energy without entropy= -501.2063760733 energy(sigma->0) = -501.20637607 d Force = 0.1901655E-01[ 0.142E-01, 0.239E-01] d Energy = 0.5971212E-02 0.130E-01 d Force =-0.5370554E+01[-0.540E+01,-0.535E+01] d Ewald =-0.3826506E+01-0.154E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3321155E+01 (-0.1367938E+03) number of electron 320.0000016 magnetization augmentation part 25.1478747 magnetization free energy = -0.497885248162E+03 energy without entropy= -0.497885248162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1268819E+01 (-0.4239821E+01) number of electron 320.0000016 magnetization augmentation part 24.4671106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 1.3858 free energy = -0.499154067240E+03 energy without entropy= -0.499154067240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5988002E+00 (-0.5408498E+00) number of electron 320.0000016 magnetization augmentation part 24.0347888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2308 0.9458 1.5159 free energy = -0.498555267027E+03 energy without entropy= -0.498555267027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1090216E+00 (-0.4691263E-01) number of electron 320.0000016 magnetization augmentation part 24.1749085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 2.1440 1.0081 1.0081 free energy = -0.498446245381E+03 energy without entropy= -0.498446245381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.9273053E-02 (-0.1145371E-01) number of electron 320.0000016 magnetization augmentation part 24.1985593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 2.0316 0.9524 0.9524 1.1889 free energy = -0.498436972328E+03 energy without entropy= -0.498436972328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3136879E-03 (-0.1090049E-02) number of electron 320.0000016 magnetization augmentation part 24.2022553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 1.9810 1.9810 0.9946 0.9946 0.9722 free energy = -0.498436658640E+03 energy without entropy= -0.498436658640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2073533E-03 (-0.5209528E-03) number of electron 320.0000016 magnetization augmentation part 24.1981467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 2.2551 2.2551 0.9581 0.9581 0.9568 0.9568 free energy = -0.498436865993E+03 energy without entropy= -0.498436865993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.1909143E-03 (-0.8998098E-04) number of electron 320.0000016 magnetization augmentation part 24.1998609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 2.4406 2.4406 1.0634 1.0634 0.9810 0.9810 0.7561 free energy = -0.498436675079E+03 energy without entropy= -0.498436675079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- 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0.302E+02 -.343E+02 0.111E+02 -.324E+02 0.356E+02 -.797E+00 0.428E+01 -.326E+01 -.111E-02 0.179E-03 0.264E-02 0.108E+02 0.302E+02 0.343E+02 -.111E+02 -.324E+02 -.356E+02 0.797E+00 0.428E+01 0.326E+01 0.111E-02 0.179E-03 -.264E-02 ----------------------------------------------------------------------------------------------- 0.289E-11 -.173E-10 0.392E-10 0.149E-12 0.711E-14 -.171E-12 -.121E-13 -.160E-13 0.666E-14 0.131E-12 -.932E-12 -.310E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 -1.85414 -0.00000 12.22317 0.000000 -0.000000 -0.000000 4.14744 3.25261 6.12420 0.000000 -0.597719 -0.000000 7.36781 0.40891 18.35998 0.000000 0.597719 -0.000000 8.35754 3.26488 3.04508 1.228273 0.730112 -1.399938 10.08636 3.26488 9.22854 -1.228273 0.730112 1.399938 3.15771 0.39664 21.43910 -1.228273 -0.730112 1.399938 1.42889 0.39664 15.25564 1.228273 -0.730112 -1.399938 2.27292 0.70159 3.34161 0.378542 -0.720990 -0.077415 6.02196 0.70159 8.90678 -0.378542 -0.720990 0.077415 9.24233 2.95993 21.14256 -0.378542 0.720990 0.077415 5.49329 2.95993 15.57740 0.378542 0.720990 -0.077415 9.43176 3.22801 4.10750 -0.833547 -0.098383 -0.511032 9.01214 3.22801 8.16612 0.833547 -0.098383 0.511032 2.08349 0.43351 20.37667 0.833547 0.098383 0.511032 2.50311 0.43351 16.31806 -0.833547 0.098383 -0.511032 9.01005 3.58644 1.66651 -0.988918 -0.470325 1.992932 9.43386 3.58644 10.60711 0.988918 -0.470325 -1.992932 2.50520 0.07508 22.81767 0.988918 0.470325 -1.992932 2.08140 0.07508 13.87707 -0.988918 0.470325 1.992932 7.66371 1.92674 2.92993 0.096724 0.383814 0.038945 10.78019 1.92674 9.34369 -0.096724 0.383814 -0.038945 3.85154 1.73478 21.55425 -0.096724 -0.383814 -0.038945 0.73506 1.73478 15.14049 0.096724 -0.383814 0.038945 10.84746 1.57993 1.10920 3.310629 -2.781519 1.785697 7.59645 1.57993 11.16442 -3.310629 -2.781519 -1.785697 0.66780 2.08159 23.37498 -3.310629 2.781519 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1.02181 1.26490 0.730689 -1.897825 -1.847806 0.34358 1.02181 10.98349 -0.730689 -1.897825 1.847806 3.56395 2.63971 23.21927 -0.730689 1.897825 1.847806 11.17167 2.63971 13.50069 0.730689 1.897825 -1.847806 7.44833 0.19896 -0.05226 -0.733751 -0.153169 -0.623010 0.84655 0.19896 12.30066 0.733751 -0.153169 0.623010 7.77520 3.46256 0.09010 0.733751 0.153169 0.623010 10.66870 3.46256 12.18352 -0.733751 0.153169 -0.623010 7.28348 0.68971 7.52624 1.546803 0.699385 -1.837547 1.01140 0.68971 4.72215 -1.546803 0.699385 1.837547 4.23177 2.97181 16.95793 -1.546803 -0.699385 1.837547 10.50385 2.97181 19.76203 1.546803 -0.699385 -1.837547 8.36253 1.89152 7.30897 -0.595906 -1.920706 -1.320103 10.08138 1.89152 4.96465 0.595906 -1.920706 1.320103 3.15273 1.77000 17.17521 0.595906 1.920706 1.320103 1.43387 1.77000 19.51953 -0.595906 1.920706 -1.320103 3.20363 0.99769 7.32038 -0.263391 0.145425 -0.029812 5.09125 0.99769 4.92802 0.263391 0.145425 0.029812 8.31162 2.66383 17.16380 0.263391 -0.145425 0.029812 6.42400 2.66383 19.55616 -0.263391 -0.145425 -0.029812 2.04218 1.64011 6.58380 -9.862808 -2.156262 -3.723520 6.25270 1.64011 5.66460 9.862808 -2.156262 3.723520 -0.67595 2.02141 17.87515 9.862808 2.156262 3.723520 5.26255 2.02141 18.81958 -9.862808 2.156262 -3.723520 2.80308 2.40221 3.93595 0.153616 0.161631 0.261589 5.49181 2.40221 8.31244 -0.153616 0.161631 -0.261589 -1.43685 1.25931 20.52300 -0.153616 -0.161631 -0.261589 6.02345 1.25931 16.17173 0.153616 -0.161631 0.261589 7.91421 0.38552 3.83067 0.558099 -2.106276 1.954655 0.38067 0.38552 8.41772 -0.558099 -2.106276 -1.954655 3.60104 3.27600 20.65350 -0.558099 2.106276 -1.954655 11.13458 3.27600 16.06646 0.558099 2.106276 1.954655 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -498.4366866732 eV energy without entropy= -498.4366866732 energy(sigma->0) = -498.43668667 d Force =-0.3499172E+01[-0.185E+02, 0.116E+02] d Energy =-0.2769689E+01-0.729E+00 d Force = 0.1743661E+03[ 0.112E+03, 0.236E+03] d Ewald = 0.4479637E+02 0.130E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 2.769689 1 .order 3.100857 -12.511160 18.712874 (g-gl).g = 0.159E+02 g.g = 0.155E+02 gl.gl = 0.136E+04 g(Force) = 0.142E+02 g(Stress)= 0.124E+01 ortho =-0.450E+00 gamma = 0.01165 trial = 0.80996 opt step = 0.33707 (harmonic = 0.32454) maximal distance =0.05837625 next E = -503.833515 (d E = -2.62714) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.5509264E+01 (-0.4719525E+02) number of electron 319.9999999 magnetization augmentation part 23.9465717 magnetization free energy = -0.503945938582E+03 energy without entropy= -0.503945938582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.7712227E-01 (-0.1841762E+01) number of electron 319.9999999 magnetization augmentation part 24.4224425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 1.1112 free energy = -0.504023060854E+03 energy without entropy= -0.504023060854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1810422E+00 (-0.7161881E-01) number of electron 319.9999999 magnetization augmentation part 24.4358217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 1.0544 1.8492 free energy = -0.503842018655E+03 energy without entropy= -0.503842018655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4140543E-01 (-0.2606237E-01) number of electron 319.9999999 magnetization augmentation part 24.3788947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3607 2.1195 0.9813 0.9813 free energy = -0.503800613226E+03 energy without entropy= -0.503800613226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6471471E-03 (-0.3196681E-02) number of electron 319.9999999 magnetization augmentation part 24.3923147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 2.0602 1.0686 1.0686 0.9011 free energy = -0.503799966079E+03 energy without entropy= -0.503799966079E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1031654E-03 (-0.5447250E-03) number of electron 319.9999999 magnetization augmentation part 24.3967068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 1.7780 1.7780 1.0000 0.9990 0.9990 free energy = -0.503799862914E+03 energy without entropy= -0.503799862914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2658394E-04 (-0.6090432E-04) number of electron 319.9999999 magnetization augmentation part 24.3967068 magnetization free energy = -0.503799836330E+03 energy without entropy= -0.503799836330E+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 -38.8402 2 -38.8402 3 -39.1076 4 -39.1076 5 -95.6656 6 -95.6656 7 -95.6656 8 -95.6656 9 -75.3461 10 -75.3461 11 -75.3461 12 -75.3461 13 -75.2627 14 -75.2627 15 -75.2627 16 -75.2627 17 -75.1278 18 -75.1278 19 -75.1278 20 -75.1278 21 -75.3575 22 -75.3575 23 -75.3575 24 -75.3575 25 -75.6830 26 -75.6830 27 -75.6830 28 -75.6830 29 -75.4966 30 -75.4967 31 -75.4966 32 -75.4967 33 -75.7652 34 -75.7652 35 -75.7652 36 -75.7652 37 -75.9780 38 -75.9780 39 -75.9780 40 -75.9780 41 -75.9530 42 -75.9530 43 -75.9530 44 -75.9530 45 -75.7980 46 -75.7980 47 -75.7980 48 -75.7980 49 -39.0805 50 -39.0805 51 -39.0805 52 -39.0805 53 -39.3784 54 -39.3784 55 -39.3784 56 -39.3784 57 -39.0818 58 -39.0818 59 -39.0818 60 -39.0818 61 -39.0368 62 -39.0368 63 -39.0368 64 -39.0368 65 -39.1822 66 -39.1822 67 -39.1822 68 -39.1822 69 -39.4225 70 -39.4225 71 -39.4225 72 -39.4225 73 -39.2650 74 -39.2650 75 -39.2650 76 -39.2650 77 -39.0539 78 -39.0539 79 -39.0539 80 -39.0539 81 -39.3453 82 -39.3453 83 -39.3453 84 -39.3453 85 -39.9015 86 -39.9015 87 -39.9015 88 -39.9015 89 -39.3596 90 -39.3597 91 -39.3596 92 -39.3597 93 -39.0547 94 -39.0547 95 -39.0547 96 -39.0547 E-fermi : -1.2613 XC(G=0): -8.1611 alpha+bet : -6.5504 Fermi energy: -1.2613070233 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8405 2.00000 2 -23.8393 2.00000 3 -23.8384 2.00000 4 -23.8373 2.00000 5 -21.0143 2.00000 6 -21.0136 2.00000 7 -20.7664 2.00000 8 -20.7634 2.00000 9 -20.7225 2.00000 10 -20.7214 2.00000 11 -20.5503 2.00000 12 -20.5499 2.00000 13 -20.4958 2.00000 14 -20.4909 2.00000 15 -20.4725 2.00000 16 -20.4723 2.00000 17 -20.4260 2.00000 18 -20.4142 2.00000 19 -20.4115 2.00000 20 -20.3873 2.00000 21 -20.3643 2.00000 22 -20.3524 2.00000 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----------------------------------------------------------------------------------------------- -.734E-10 -.349E-10 -.807E-11 -.220E-12 -.711E-14 0.185E-12 -.400E-14 -.142E-13 -.622E-14 -.876E-12 0.118E-11 0.430E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 -1.84834 0.00000 12.11966 -0.000000 -0.000000 0.000000 4.11729 3.20931 6.06973 -0.000000 0.059739 0.000000 7.31041 0.42707 18.19928 -0.000000 -0.059739 0.000000 8.30530 3.24589 3.00543 0.469480 0.251700 -0.434860 10.01220 3.24589 9.15382 -0.469480 0.251700 0.434860 3.12240 0.39049 21.26358 -0.469480 -0.251700 0.434860 1.41550 0.39049 15.11519 0.469480 -0.251700 -0.434860 2.26263 0.68922 3.30697 0.038729 -0.146015 0.082440 5.97195 0.68922 8.83248 -0.038729 -0.146015 -0.082440 9.16507 2.94716 20.96204 -0.038729 0.146015 -0.082440 5.45575 2.94716 15.43652 0.038729 0.146015 0.082440 9.36156 3.20748 4.06261 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1.19498 13.74740 0.824885 0.604459 1.022837 8.18470 0.31921 0.52491 -1.023512 1.009918 0.982386 0.04988 0.31921 11.61454 1.023512 1.009918 -0.982386 -1.79846 -0.31921 23.73420 1.023512 -1.009918 -0.982386 6.33635 -0.31921 12.64457 -1.023512 -1.009918 0.982386 7.92617 1.02387 6.74244 -0.951327 1.014618 1.477642 10.39133 1.02387 5.41681 0.951327 1.014618 -1.477642 3.50153 2.61251 17.52657 0.951327 -1.014618 -1.477642 1.03636 2.61251 18.85220 -0.951327 -1.014618 1.477642 2.87568 1.83804 6.81757 0.179657 -0.723927 0.569249 5.35890 1.83804 5.32188 -0.179657 -0.723927 -0.569249 8.55202 1.79834 17.45144 -0.179657 0.723927 -0.569249 6.06880 1.79834 18.94713 0.179657 0.723927 0.569249 13.06682 3.20608 4.45827 -0.724993 0.663640 -1.480972 5.25068 3.20608 7.70098 0.724993 0.663640 1.480972 -1.63913 0.43030 19.81074 0.724993 -0.663640 1.480972 6.17702 0.43030 16.56803 -0.724993 -0.663640 -1.480972 1.24541 1.36994 1.89756 0.110816 -0.528100 -0.572585 6.98917 1.36994 10.24189 -0.110816 -0.528100 0.572585 0.09936 2.26644 22.35165 -0.110816 0.528100 0.572585 4.43853 2.26644 14.02712 0.110816 0.528100 -0.572585 10.29404 2.30355 1.37209 -0.918192 0.725265 -0.354819 8.02346 2.30355 10.78716 0.918192 0.725265 0.354819 1.13366 1.33284 22.89692 0.918192 -0.725265 0.354819 3.40424 1.33284 13.48185 -0.918192 -0.725265 -0.354819 4.73116 1.55095 1.64184 -0.892129 -0.480783 -0.373194 3.50342 1.55095 10.49762 0.892129 -0.480783 0.373194 6.69654 2.08543 22.62717 0.892129 0.480783 0.373194 7.92428 2.08543 13.77139 -0.892129 0.480783 -0.373194 5.93006 2.25260 2.17175 0.141190 0.552234 -0.095227 2.30452 2.25260 9.96771 -0.141190 0.552234 0.095227 5.49764 1.38379 22.09726 -0.141190 -0.552234 0.095227 9.12318 1.38379 14.30130 0.141190 -0.552234 -0.095227 7.90295 0.98675 1.21290 0.406702 -0.485251 -0.237105 0.33163 0.98675 10.92656 -0.406702 -0.485251 0.237105 3.52475 2.64964 23.05611 -0.406702 0.485251 0.237105 11.09607 2.64964 13.34245 0.406702 0.485251 -0.237105 7.40211 0.20587 -0.04237 -0.271836 -0.245843 -0.511393 0.83247 0.20587 12.18182 0.271836 -0.245843 0.511393 7.72228 3.43051 0.07207 0.271836 0.245843 0.511393 10.59522 3.43051 12.08718 -0.271836 0.245843 -0.511393 7.26439 0.70663 7.43056 0.265648 -0.041514 -0.447794 0.97019 0.70663 4.70890 -0.265648 -0.041514 0.447794 4.16331 2.92975 16.83845 -0.265648 0.041514 0.447794 10.45751 2.92975 19.56011 0.265648 0.041514 -0.447794 8.27891 1.83854 7.22754 0.172610 -0.328552 -0.444467 10.03859 1.83854 4.93171 -0.172610 -0.328552 0.444467 3.14879 1.79784 17.04147 -0.172610 0.328552 0.444467 1.38911 1.79784 19.33729 0.172610 0.328552 -0.444467 3.14945 0.99340 7.24120 0.708724 -0.054448 0.414863 5.08513 0.99340 4.89825 -0.708724 -0.054448 -0.414863 8.27824 2.64298 17.02781 -0.708724 0.054448 -0.414863 6.34257 2.64298 19.37076 0.708724 0.054448 0.414863 1.99613 1.59691 6.52652 -1.279124 0.203408 -0.660734 6.23845 1.59691 5.61293 1.279124 0.203408 0.660734 -0.65135 2.03947 17.72269 1.279124 -0.203408 0.660734 5.18925 2.03947 18.65608 -1.279124 -0.203408 -0.660734 2.78340 2.40726 3.90527 0.068423 -0.373819 0.043139 5.45118 2.40726 8.23419 -0.068423 -0.373819 -0.043139 -1.43862 1.22912 20.34394 -0.068423 0.373819 -0.043139 5.97652 1.22912 16.03482 0.068423 0.373819 0.043139 7.86378 0.33804 3.81890 0.299497 -0.310513 0.660824 0.37080 0.33804 8.32055 -0.299497 -0.310513 -0.660824 3.56392 3.29834 20.45010 -0.299497 0.310513 -0.660824 11.05689 3.29834 15.94846 0.299497 0.310513 0.660824 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.7998363300 eV energy without entropy= -503.7998363300 energy(sigma->0) = -503.79983633 d Force = 0.5450290E+01[ 0.278E+00, 0.106E+02] d Energy = 0.5363150E+01 0.871E-01 d Force =-0.8477740E+02[-0.105E+03,-0.642E+02] d Ewald =-0.1021260E+02-0.746E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1955699E+01 (-0.5322929E+02) number of electron 320.0000000 magnetization augmentation part 24.9616766 magnetization free energy = -0.505755561467E+03 energy without entropy= -0.505755561467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.3691544E+00 (-0.1006227E+01) number of electron 320.0000000 magnetization augmentation part 24.5598795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2346 1.2346 free energy = -0.505386407040E+03 energy without entropy= -0.505386407040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1451344E+00 (-0.5509125E-01) number of electron 320.0000000 magnetization augmentation part 24.4474697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 1.2718 1.4743 free energy = -0.505241272655E+03 energy without entropy= -0.505241272655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2387198E-01 (-0.9084791E-02) number of electron 320.0000000 magnetization augmentation part 24.5121346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 2.3482 1.0443 1.0443 free energy = -0.505217400673E+03 energy without entropy= -0.505217400673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7153221E-03 (-0.1720740E-02) number of electron 320.0000000 magnetization augmentation part 24.5048164 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 2.1638 1.0493 1.0493 1.0603 free energy = -0.505216685351E+03 energy without entropy= -0.505216685351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3283201E-03 (-0.2159287E-03) number of electron 320.0000000 magnetization augmentation part 24.5011165 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.3984 1.0091 1.0091 1.4627 1.4627 free energy = -0.505216357031E+03 energy without entropy= -0.505216357031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4183549E-04 (-0.8849691E-04) number of electron 320.0000000 magnetization augmentation part 24.5011165 magnetization free energy = -0.505216315195E+03 energy without entropy= -0.505216315195E+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 -39.4484 2 -39.4484 3 -39.6667 4 -39.6667 5 -95.7786 6 -95.7786 7 -95.7786 8 -95.7786 9 -75.3596 10 -75.3596 11 -75.3596 12 -75.3596 13 -75.3477 14 -75.3477 15 -75.3477 16 -75.3477 17 -75.5141 18 -75.5141 19 -75.5141 20 -75.5141 21 -75.2770 22 -75.2770 23 -75.2770 24 -75.2770 25 -75.7898 26 -75.7897 27 -75.7898 28 -75.7897 29 -75.5948 30 -75.5948 31 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0.00000 210 9.2578 0.00000 211 9.3012 0.00000 212 9.3125 0.00000 213 9.4300 0.00000 214 9.6218 0.00000 215 9.7310 0.00000 216 9.7395 0.00000 217 9.7586 0.00000 218 9.8475 0.00000 219 9.8765 0.00000 220 9.8932 0.00000 221 10.0053 0.00000 222 10.0285 0.00000 223 10.1436 0.00000 224 10.2027 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8621 2.00000 2 -23.8613 2.00000 3 -23.8605 2.00000 4 -23.8594 2.00000 5 -20.9576 2.00000 6 -20.9572 2.00000 7 -20.7994 2.00000 8 -20.7949 2.00000 9 -20.7530 2.00000 10 -20.7424 2.00000 11 -20.6590 2.00000 12 -20.6556 2.00000 13 -20.6220 2.00000 14 -20.6166 2.00000 15 -20.6074 2.00000 16 -20.5960 2.00000 17 -20.5452 2.00000 18 -20.5131 2.00000 19 -20.4908 2.00000 20 -20.4880 2.00000 21 -20.4693 2.00000 22 -20.4611 2.00000 23 -20.4504 2.00000 24 -20.4421 2.00000 25 -20.3906 2.00000 26 -20.3632 2.00000 27 -20.3571 2.00000 28 -20.3281 2.00000 29 -19.8694 2.00000 30 -19.8606 2.00000 31 -19.8584 2.00000 32 -19.8459 2.00000 33 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0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2163151953 eV energy without entropy= -505.2163151953 energy(sigma->0) = -505.21631520 d Force = 0.1364509E+01[-0.740E+00, 0.347E+01] d Energy = 0.1416479E+01-0.520E-01 d Force =-0.1268007E+02[-0.182E+02,-0.717E+01] d Ewald =-0.7792036E+02 0.652E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.416479 1 .order -1.445293 -3.630648 0.740061 (g-gl).g = 0.529E+01 g.g = 0.517E+01 gl.gl = 0.155E+02 g(Force) = 0.502E+01 g(Stress)= 0.147E+00 ortho =-0.268E+00 gamma = 0.34246 trial = 0.71538 opt step = 0.59017 (harmonic = 0.59425) maximal distance =0.04370066 next E = -505.281238 (d E = -1.48140) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8302381E-01 (-0.1628279E+01) number of electron 320.0000000 magnetization augmentation part 24.4065168 magnetization free energy = -0.505299380839E+03 energy without entropy= -0.505299380839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1284610E-01 (-0.3974726E-01) number of electron 320.0000000 magnetization augmentation part 24.4924932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0851 1.0851 free energy = -0.505286534735E+03 energy without entropy= -0.505286534735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4097275E-02 (-0.9550271E-03) number of electron 320.0000000 magnetization augmentation part 24.4921699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4996 1.0702 1.9290 free energy = -0.505282437460E+03 energy without entropy= -0.505282437460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.8874637E-03 (-0.6223257E-03) number of electron 320.0000000 magnetization augmentation part 24.4820964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.1331 1.0045 1.0045 free energy = -0.505281549996E+03 energy without entropy= -0.505281549996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3952473E-04 (-0.7514372E-04) number of electron 320.0000000 magnetization augmentation part 24.4820964 magnetization free energy = -0.505281589521E+03 energy without entropy= -0.505281589521E+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 -39.3503 2 -39.3503 3 -39.5650 4 -39.5650 5 -95.7594 6 -95.7594 7 -95.7594 8 -95.7594 9 -75.3568 10 -75.3568 11 -75.3568 12 -75.3568 13 -75.3307 14 -75.3307 15 -75.3307 16 -75.3307 17 -75.4491 18 -75.4491 19 -75.4491 20 -75.4491 21 -75.2891 22 -75.2891 23 -75.2891 24 -75.2891 25 -75.7816 26 -75.7816 27 -75.7816 28 -75.7816 29 -75.5854 30 -75.5854 31 -75.5854 32 -75.5854 33 -75.8856 34 -75.8856 35 -75.8856 36 -75.8856 37 -76.1005 38 -76.1005 39 -76.1005 40 -76.1005 41 -75.9340 42 -75.9340 43 -75.9340 44 -75.9340 45 -75.8288 46 -75.8288 47 -75.8288 48 -75.8288 49 -39.4066 50 -39.4066 51 -39.4066 52 -39.4066 53 -39.3667 54 -39.3667 55 -39.3667 56 -39.3667 57 -39.1941 58 -39.1941 59 -39.1941 60 -39.1941 61 -39.2498 62 -39.2497 63 -39.2498 64 -39.2497 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----------------------------------------------------------------------------------------------- -.759E-10 0.131E-10 0.801E-10 0.622E-13 0.185E-12 -.163E-12 0.311E-14 0.711E-14 0.711E-14 0.217E-11 0.657E-12 0.709E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 -1.85105 0.00000 12.16352 0.000000 -0.000000 -0.000000 4.15296 3.23635 6.09621 0.000000 -0.159666 -0.000000 7.38040 0.41844 18.27419 -0.000000 0.159666 -0.000000 8.38084 3.26805 3.01578 -0.523850 -0.311137 0.610809 10.08207 3.26805 9.20556 0.523850 -0.311137 -0.610809 3.15253 0.38674 21.35462 0.523850 0.311137 -0.610809 1.45130 0.38674 15.16484 -0.523850 0.311137 0.610809 2.28062 0.69179 3.32590 0.540675 -0.455614 -0.157770 6.02531 0.69179 8.86652 -0.540675 -0.455614 0.157770 9.25274 2.96299 21.04450 -0.540675 0.455614 0.157770 5.50806 2.96299 15.50388 0.540675 0.455614 -0.157770 9.43049 3.22058 4.08468 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2.03013 18.71186 -1.099041 0.282995 -0.417771 2.80904 2.39940 3.92176 -0.009596 0.010351 -0.130299 5.49688 2.39940 8.27067 0.009596 0.010351 0.130299 -1.43266 1.25539 20.41973 0.009596 -0.010351 0.130299 6.03648 1.25539 16.09973 -0.009596 -0.010351 -0.130299 7.93222 0.35027 3.84837 0.006414 0.217333 -0.227459 0.37371 0.35027 8.34406 -0.006414 0.217333 0.227459 3.60115 3.30452 20.52203 -0.006414 -0.217333 0.227459 11.15966 3.30452 16.02634 0.006414 -0.217333 -0.227459 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.2815895210 eV energy without entropy= -505.2815895210 energy(sigma->0) = -505.28158952 d Force = 0.6787591E-01[ 0.699E-02, 0.129E+00] d Energy = 0.6527433E-01 0.260E-02 d Force = 0.3061458E+01[ 0.293E+01, 0.320E+01] d Ewald = 0.1430972E+02-0.112E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2275251E+00 (-0.1202691E+02) number of electron 319.9999993 magnetization augmentation part 24.5780126 magnetization free energy = -0.505054024852E+03 energy without entropy= -0.505054024852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1554876E+00 (-0.3672518E+00) number of electron 319.9999993 magnetization augmentation part 24.3974712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 1.3097 free energy = -0.505209512487E+03 energy without entropy= -0.505209512487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.6518750E-01 (-0.1788036E-01) number of electron 319.9999993 magnetization augmentation part 24.4003440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 1.0421 1.6242 free energy = -0.505144324991E+03 energy without entropy= -0.505144324991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6904847E-02 (-0.4169614E-02) number of electron 319.9999993 magnetization augmentation part 24.4162475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 1.6451 1.0443 1.0443 free energy = -0.505137420144E+03 energy without entropy= -0.505137420144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1138656E-02 (-0.6469936E-03) number of electron 319.9999993 magnetization augmentation part 24.4130046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 2.0885 1.0456 1.3581 1.3581 free energy = -0.505136281489E+03 energy without entropy= -0.505136281489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1176143E-02 (-0.1506006E-03) number of electron 319.9999993 magnetization augmentation part 24.4136930 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4209 2.5201 1.3262 1.3262 0.9660 0.9660 free energy = -0.505135105346E+03 energy without entropy= -0.505135105346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.4761994E-03 (-0.5988238E-04) number of electron 319.9999993 magnetization augmentation part 24.4136465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 2.5647 1.4719 1.0180 1.0180 1.1902 0.8674 free energy = -0.505134629147E+03 energy without entropy= -0.505134629147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.9809460E-04 (-0.6122031E-04) number of electron 319.9999993 magnetization augmentation part 24.4136465 magnetization free energy = -0.505134531052E+03 energy without entropy= -0.505134531052E+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 -39.3461 2 -39.3462 3 -39.8263 4 -39.8263 5 -95.7825 6 -95.7825 7 -95.7825 8 -95.7825 9 -75.4969 10 -75.4969 11 -75.4969 12 -75.4969 13 -75.4203 14 -75.4203 15 -75.4203 16 -75.4203 17 -75.1887 18 -75.1887 19 -75.1887 20 -75.1887 21 -75.5473 22 -75.5473 23 -75.5473 24 -75.5473 25 -75.6034 26 -75.6034 27 -75.6034 28 -75.6034 29 -75.4346 30 -75.4346 31 -75.4346 32 -75.4346 33 -75.7668 34 -75.7668 35 -75.7668 36 -75.7668 37 -76.3733 38 -76.3733 39 -76.3733 40 -76.3733 41 -75.9057 42 -75.9057 43 -75.9057 44 -75.9057 45 -75.9567 46 -75.9567 47 -75.9567 48 -75.9567 49 -39.0686 50 -39.0686 51 -39.0686 52 -39.0686 53 -38.9946 54 -38.9946 55 -38.9946 56 -38.9946 57 -38.6799 58 -38.6799 59 -38.6799 60 -38.6799 61 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----------------------------------------------------------------------------------------------- -.449E-10 -.266E-10 0.905E-10 -.284E-13 0.561E-12 0.568E-13 -.366E-14 0.178E-13 -.711E-14 -.796E-12 -.276E-13 -.599E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.86063 0.00000 12.19375 0.000000 0.000000 0.000000 4.16751 3.23915 6.11031 -0.000000 -0.107943 0.000000 7.40470 0.42042 18.31749 0.000000 0.107943 0.000000 8.39888 3.26401 3.03879 0.817160 0.659517 -0.977844 10.13177 3.26401 9.20869 -0.817160 0.659517 0.977844 3.17332 0.39555 21.38901 -0.817160 -0.659517 0.977844 1.44044 0.39555 15.21910 0.817160 -0.659517 -0.977844 2.30612 0.67718 3.32994 -0.207250 0.190448 0.170944 6.02890 0.67718 8.89067 0.207250 0.190448 -0.170944 9.26609 2.98239 21.09786 0.207250 -0.190448 -0.170944 5.54331 2.98239 15.53712 -0.207250 -0.190448 0.170944 9.45144 3.22410 4.08089 0.062352 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18.73590 1.681862 -0.174633 0.616209 2.81922 2.39565 3.92621 -0.047919 -0.058189 -0.310866 5.51580 2.39565 8.29441 0.047919 -0.058189 0.310866 -1.44265 1.26391 20.47472 0.047919 0.058189 0.310866 6.05641 1.26391 16.13339 -0.047919 0.058189 -0.310866 7.96446 0.36177 3.85148 0.006154 -0.235451 -0.085603 0.37056 0.36177 8.36914 -0.006154 -0.235451 0.085603 3.60775 3.29779 20.57632 -0.006154 0.235451 0.085603 11.20165 3.29779 16.05866 0.006154 0.235451 -0.085603 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.1345310520 eV energy without entropy= -505.1345310520 energy(sigma->0) = -505.13453105 d Force =-0.8155378E-01[-0.131E+01, 0.115E+01] d Energy =-0.1470585E+00 0.655E-01 d Force =-0.2779467E+02[-0.349E+02,-0.207E+02] d Ewald =-0.5466897E+02 0.269E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.147058 1 .order 0.098295 -1.161887 1.358477 (g-gl).g = 0.160E+01 g.g = 0.169E+01 gl.gl = 0.517E+01 g(Force) = 0.167E+01 g(Stress)= 0.140E-01 ortho =-0.122E-01 gamma = 0.31007 trial = 0.69034 opt step = 0.29858 (harmonic = 0.31825) maximal distance =0.01956129 next E = -505.528906 (d E = -0.24732) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3657541E+00 (-0.3861285E+01) number of electron 320.0000001 magnetization augmentation part 24.3740084 magnetization free energy = -0.505500383242E+03 energy without entropy= -0.505500383242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.5207428E-01 (-0.1285114E+00) number of electron 320.0000001 magnetization augmentation part 24.4780268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0257 1.0257 free energy = -0.505552457524E+03 energy without entropy= -0.505552457524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1855256E-01 (-0.3958935E-02) number of electron 320.0000001 magnetization augmentation part 24.4628789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 1.0556 1.8950 free energy = -0.505533904966E+03 energy without entropy= -0.505533904966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4700035E-02 (-0.1777901E-02) number of electron 320.0000001 magnetization augmentation part 24.4462981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4955 2.4642 1.0111 1.0111 free energy = -0.505529204931E+03 energy without entropy= -0.505529204931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2322757E-04 (-0.3928567E-03) number of electron 320.0000001 magnetization augmentation part 24.4504981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.4461 0.9376 1.2393 1.2393 free energy = -0.505529181703E+03 energy without entropy= -0.505529181703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2055147E-03 (-0.5341311E-04) number of electron 320.0000001 magnetization augmentation part 24.4518258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4995 2.8460 0.9935 0.9935 1.3321 1.3321 free energy = -0.505528976189E+03 energy without entropy= -0.505528976189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1014662E-03 (-0.1168762E-04) number of electron 320.0000001 magnetization augmentation part 24.4523421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 2.6588 1.7582 1.0085 1.0085 1.1680 1.1680 free energy = -0.505528874722E+03 energy without entropy= -0.505528874722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2117757E-04 (-0.8316121E-05) number of electron 320.0000001 magnetization augmentation part 24.4523421 magnetization free energy = -0.505528853545E+03 energy without entropy= -0.505528853545E+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 -39.3333 2 -39.3333 3 -39.6926 4 -39.6926 5 -95.7643 6 -95.7643 7 -95.7643 8 -95.7643 9 -75.4153 10 -75.4153 11 -75.4153 12 -75.4153 13 -75.3692 14 -75.3692 15 -75.3692 16 -75.3692 17 -75.3314 18 -75.3314 19 -75.3314 20 -75.3314 21 -75.3955 22 -75.3955 23 -75.3955 24 -75.3955 25 -75.6967 26 -75.6967 27 -75.6967 28 -75.6967 29 -75.5145 30 -75.5145 31 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1.85032 17.52239 0.381960 -0.014087 0.205607 6.11608 1.85032 19.06344 -0.381960 -0.014087 -0.205607 13.15908 3.22962 4.44627 -0.048417 -0.028686 0.089507 5.33313 3.22962 7.78637 0.048417 -0.028686 -0.089507 -1.60891 0.42723 19.94895 0.048417 0.028686 -0.089507 6.21704 0.42723 16.60885 -0.048417 0.028686 0.089507 1.28403 1.34493 1.90970 0.043005 0.035605 0.115084 7.03447 1.34493 10.29492 -0.043005 0.035605 -0.115084 0.09243 2.31192 22.45750 -0.043005 -0.035605 -0.115084 4.51569 2.31192 14.10031 0.043005 -0.035605 0.115084 10.34589 2.34350 1.36538 -0.085642 0.034974 0.082739 8.14632 2.34350 10.86727 0.085642 0.034974 -0.082739 1.20428 1.31335 23.02985 0.085642 -0.034974 -0.082739 3.40385 1.31335 13.52796 -0.085642 -0.034974 0.082739 4.73195 1.54390 1.63412 -0.035899 -0.046570 0.061676 3.58655 1.54390 10.57050 0.035899 -0.046570 -0.061676 6.81821 2.11296 22.76110 0.035899 0.046570 -0.061676 7.96361 2.11296 13.82473 -0.035899 0.046570 0.061676 6.01438 2.28862 2.19729 0.061321 -0.140857 0.081298 2.30412 2.28862 10.00733 -0.061321 -0.140857 -0.081298 5.53578 1.36823 22.19794 -0.061321 0.140857 -0.081298 9.24604 1.36823 14.38789 0.061321 0.140857 0.081298 7.98173 0.99672 1.24455 -0.172930 -0.095497 -0.020123 0.33677 0.99672 10.96007 0.172930 -0.095497 0.020123 3.56843 2.66013 23.15068 0.172930 0.095497 0.020123 11.21339 2.66013 13.43515 -0.172930 0.095497 -0.020123 7.45983 0.19634 -0.05785 -0.237216 0.078839 -0.054317 0.85868 0.19634 12.26247 0.237216 0.078839 0.054317 7.80072 3.46052 0.09989 0.237216 -0.078839 0.054317 10.69149 3.46052 12.13276 -0.237216 -0.078839 -0.054317 7.32729 0.69919 7.47378 -0.079534 0.104101 0.246553 0.99122 0.69919 4.73084 0.079534 0.104101 -0.246553 4.22287 2.95766 16.92145 0.079534 -0.104101 -0.246553 10.55895 2.95766 19.66438 -0.079534 -0.104101 0.246553 8.37707 1.85547 7.26134 0.036518 0.126294 0.204853 10.11513 1.85547 4.97131 -0.036518 0.126294 -0.204853 3.17309 1.80138 17.13389 -0.036518 -0.126294 -0.204853 1.43503 1.80138 19.42392 0.036518 -0.126294 0.204853 3.22492 0.98838 7.30546 0.000924 -0.143084 0.165127 5.09359 0.98838 4.89916 -0.000924 -0.143084 -0.165127 8.32525 2.66847 17.08976 -0.000924 0.143084 -0.165127 6.45658 2.66847 19.49607 0.000924 0.143084 0.165127 1.97562 1.62456 6.53164 0.300045 -0.046057 0.101453 6.34289 1.62456 5.67298 -0.300045 -0.046057 -0.101453 -0.59916 2.03230 17.83556 -0.300045 0.046057 -0.101453 5.20728 2.03230 18.72224 0.300045 0.046057 0.101453 2.81345 2.39778 3.92368 -0.027105 -0.019836 -0.210952 5.50506 2.39778 8.28094 0.027105 -0.019836 0.210952 -1.43698 1.25908 20.44352 0.027105 0.019836 0.210952 6.04510 1.25908 16.11429 -0.027105 0.019836 -0.210952 7.94617 0.35525 3.84971 0.007566 0.023819 -0.167782 0.37234 0.35525 8.35491 -0.007566 0.023819 0.167782 3.60400 3.30160 20.54552 -0.007566 -0.023819 0.167782 11.17782 3.30160 16.04032 0.007566 -0.023819 -0.167782 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.5288535449 eV energy without entropy= -505.5288535449 energy(sigma->0) = -505.52885354 d Force = 0.3666300E+00[-0.650E-02, 0.740E+00] d Energy = 0.3943225E+00-0.277E-01 d Force = 0.1749933E+02[ 0.153E+02, 0.197E+02] d Ewald = 0.3272273E+02-0.152E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3214428E-01 (-0.1415324E+01) number of electron 320.0000003 magnetization augmentation part 24.4369191 magnetization free energy = -0.505561018998E+03 energy without entropy= -0.505561018998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2362668E-01 (-0.3529013E-01) number of electron 320.0000003 magnetization augmentation part 24.4483180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 1.4469 free energy = -0.505584645677E+03 energy without entropy= -0.505584645677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5360126E-02 (-0.2105259E-02) number of electron 320.0000003 magnetization augmentation part 24.4807365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 1.0168 2.0493 free energy = -0.505579285551E+03 energy without entropy= -0.505579285551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2490330E-03 (-0.5532717E-03) number of electron 320.0000003 magnetization augmentation part 24.4721491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.2345 1.0060 1.0060 free energy = -0.505579036518E+03 energy without entropy= -0.505579036518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1906836E-04 (-0.3836247E-04) number of electron 320.0000003 magnetization augmentation part 24.4721491 magnetization free energy = -0.505579017449E+03 energy without entropy= -0.505579017449E+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 -39.3417 2 -39.3417 3 -39.6867 4 -39.6867 5 -95.7427 6 -95.7427 7 -95.7427 8 -95.7427 9 -75.4342 10 -75.4342 11 -75.4342 12 -75.4342 13 -75.3554 14 -75.3554 15 -75.3554 16 -75.3554 17 -75.3363 18 -75.3363 19 -75.3363 20 -75.3363 21 -75.3942 22 -75.3942 23 -75.3942 24 -75.3942 25 -75.6885 26 -75.6885 27 -75.6885 28 -75.6885 29 -75.5015 30 -75.5015 31 -75.5015 32 -75.5015 33 -75.8206 34 -75.8206 35 -75.8206 36 -75.8206 37 -76.1772 38 -76.1772 39 -76.1772 40 -76.1772 41 -75.8995 42 -75.8995 43 -75.8995 44 -75.8995 45 -75.8817 46 -75.8817 47 -75.8817 48 -75.8817 49 -39.1848 50 -39.1848 51 -39.1848 52 -39.1848 53 -39.1684 54 -39.1684 55 -39.1684 56 -39.1684 57 -38.9160 58 -38.9160 59 -38.9160 60 -38.9160 61 -39.0616 62 -39.0615 63 -39.0616 64 -39.0615 65 -39.4329 66 -39.4329 67 -39.4329 68 -39.4329 69 -39.3673 70 -39.3673 71 -39.3673 72 -39.3673 73 -39.5879 74 -39.5879 75 -39.5879 76 -39.5879 77 -39.3768 78 -39.3768 79 -39.3768 80 -39.3768 81 -39.1195 82 -39.1195 83 -39.1195 84 -39.1195 85 -39.6398 86 -39.6398 87 -39.6398 88 -39.6398 89 -39.3864 90 -39.3864 91 -39.3864 92 -39.3864 93 -39.3104 94 -39.3104 95 -39.3104 96 -39.3104 E-fermi : -1.3477 XC(G=0): -8.0904 alpha+bet : -6.4328 Fermi energy: -1.3476624670 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1100 2.00000 2 -24.1091 2.00000 3 -24.1084 2.00000 4 -24.1075 2.00000 5 -20.9740 2.00000 6 -20.9729 2.00000 7 -20.7577 2.00000 8 -20.7541 2.00000 9 -20.6265 2.00000 10 -20.6254 2.00000 11 -20.5187 2.00000 12 -20.5164 2.00000 13 -20.4862 2.00000 14 -20.4777 2.00000 15 -20.4612 2.00000 16 -20.4535 2.00000 17 -20.4285 2.00000 18 -20.4114 2.00000 19 -20.4014 2.00000 20 -20.3973 2.00000 21 -20.3194 2.00000 22 -20.3185 2.00000 23 -20.2843 2.00000 24 -20.2839 2.00000 25 -20.1718 2.00000 26 -20.1706 2.00000 27 -20.1097 2.00000 28 -20.1094 2.00000 29 -19.9053 2.00000 30 -19.9051 2.00000 31 -19.9036 2.00000 32 -19.9028 2.00000 33 -19.8750 2.00000 34 -19.8750 2.00000 35 -19.8686 2.00000 36 -19.8684 2.00000 37 -19.7803 2.00000 38 -19.7736 2.00000 39 -19.7620 2.00000 40 -19.7564 2.00000 41 -9.9537 2.00000 42 -9.9200 2.00000 43 -9.9052 2.00000 44 -9.8693 2.00000 45 -9.0141 2.00000 46 -9.0044 2.00000 47 -8.8913 2.00000 48 -8.8845 2.00000 49 -8.8259 2.00000 50 -8.8253 2.00000 51 -8.7675 2.00000 52 -8.7435 2.00000 53 -8.6703 2.00000 54 -8.6694 2.00000 55 -8.6579 2.00000 56 -8.6492 2.00000 57 -8.5997 2.00000 58 -8.5896 2.00000 59 -8.4783 2.00000 60 -8.4669 2.00000 61 -8.4198 2.00000 62 -8.4043 2.00000 63 -8.3435 2.00000 64 -8.3361 2.00000 65 -8.1864 2.00000 66 -8.1759 2.00000 67 -8.0972 2.00000 68 -8.0908 2.00000 69 -7.2767 2.00000 70 -7.2507 2.00000 71 -7.2472 2.00000 72 -7.2276 2.00000 73 -7.1212 2.00000 74 -7.0652 2.00000 75 -7.0050 2.00000 76 -6.9347 2.00000 77 -6.8374 2.00000 78 -6.8305 2.00000 79 -6.7096 2.00000 80 -6.7094 2.00000 81 -6.4222 2.00000 82 -6.4027 2.00000 83 -6.3184 2.00000 84 -6.3158 2.00000 85 -5.7750 2.00000 86 -5.7541 2.00000 87 -5.6197 2.00000 88 -5.6016 2.00000 89 -5.4287 2.00000 90 -5.4256 2.00000 91 -5.2525 2.00000 92 -5.2487 2.00000 93 -5.1618 2.00000 94 -5.1496 2.00000 95 -4.9732 2.00000 96 -4.9621 2.00000 97 -4.9384 2.00000 98 -4.9268 2.00000 99 -4.9222 2.00000 100 -4.8749 2.00000 101 -4.8119 2.00000 102 -4.8026 2.00000 103 -4.6753 2.00000 104 -4.6605 2.00000 105 -3.9728 2.00000 106 -3.9559 2.00000 107 -3.9382 2.00000 108 -3.9235 2.00000 109 -3.9071 2.00000 110 -3.9067 2.00000 111 -3.8794 2.00000 112 -3.8468 2.00000 113 -3.7744 2.00000 114 -3.7549 2.00000 115 -3.6808 2.00000 116 -3.6494 2.00000 117 -3.5914 2.00000 118 -3.5876 2.00000 119 -3.5621 2.00000 120 -3.5494 2.00000 121 -3.5326 2.00000 122 -3.5325 2.00000 123 -3.4940 2.00000 124 -3.4893 2.00000 125 -3.4775 2.00000 126 -3.4758 2.00000 127 -3.4199 2.00000 128 -3.4100 2.00000 129 -3.1661 2.00000 130 -3.1647 2.00000 131 -2.8461 2.00000 132 -2.8423 2.00000 133 -2.7450 2.00000 134 -2.7439 2.00000 135 -2.7411 2.00000 136 -2.7335 2.00000 137 -2.6351 2.00000 138 -2.6176 2.00000 139 -2.5854 2.00000 140 -2.5815 2.00000 141 -2.5652 2.00000 142 -2.5266 2.00000 143 -2.4381 2.00000 144 -2.4282 2.00000 145 -2.2746 2.00000 146 -2.2558 2.00000 147 -2.1034 2.00000 148 -2.0917 2.00000 149 -1.8361 2.00000 150 -1.8300 2.00000 151 -1.8214 2.00000 152 -1.8149 2.00000 153 -1.7753 2.00000 154 -1.7713 2.00000 155 -1.7705 2.00000 156 -1.7679 2.00000 157 -1.7385 2.00000 158 -1.7036 2.00000 159 -1.6796 2.00000 160 -1.6490 2.00000 161 3.3908 0.00000 162 3.7845 0.00000 163 3.8769 0.00000 164 4.7401 0.00000 165 5.0614 0.00000 166 5.8762 0.00000 167 6.2665 0.00000 168 6.5507 0.00000 169 6.5972 0.00000 170 6.7288 0.00000 171 6.7633 0.00000 172 6.8348 0.00000 173 6.8832 0.00000 174 6.9402 0.00000 175 7.0540 0.00000 176 7.0572 0.00000 177 7.1534 0.00000 178 7.1988 0.00000 179 7.2421 0.00000 180 7.3758 0.00000 181 7.4130 0.00000 182 7.5386 0.00000 183 7.5530 0.00000 184 7.6697 0.00000 185 7.7226 0.00000 186 7.7389 0.00000 187 7.7463 0.00000 188 7.9658 0.00000 189 8.0318 0.00000 190 8.0465 0.00000 191 8.1446 0.00000 192 8.1996 0.00000 193 8.2986 0.00000 194 8.3077 0.00000 195 8.3350 0.00000 196 8.4095 0.00000 197 8.5400 0.00000 198 8.5426 0.00000 199 8.6280 0.00000 200 8.6883 0.00000 201 8.7377 0.00000 202 8.8122 0.00000 203 8.8800 0.00000 204 8.8894 0.00000 205 8.9177 0.00000 206 9.0243 0.00000 207 9.1016 0.00000 208 9.1556 0.00000 209 9.1830 0.00000 210 9.2816 0.00000 211 9.3291 0.00000 212 9.3308 0.00000 213 9.4490 0.00000 214 9.6171 0.00000 215 9.6725 0.00000 216 9.6990 0.00000 217 9.7127 0.00000 218 9.7956 0.00000 219 9.8254 0.00000 220 9.8264 0.00000 221 9.9592 0.00000 222 9.9875 0.00000 223 9.9952 0.00000 224 10.0826 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1060 2.00000 2 -24.1053 2.00000 3 -24.1047 2.00000 4 -24.1038 2.00000 5 -20.9438 2.00000 6 -20.9435 2.00000 7 -20.7893 2.00000 8 -20.7876 2.00000 9 -20.6104 2.00000 10 -20.5988 2.00000 11 -20.5707 2.00000 12 -20.5656 2.00000 13 -20.5151 2.00000 14 -20.4925 2.00000 15 -20.4616 2.00000 16 -20.4574 2.00000 17 -20.4457 2.00000 18 -20.4289 2.00000 19 -20.4176 2.00000 20 -20.4017 2.00000 21 -20.3549 2.00000 22 -20.3065 2.00000 23 -20.2943 2.00000 24 -20.2838 2.00000 25 -20.2125 2.00000 26 -20.1783 2.00000 27 -20.1762 2.00000 28 -20.1419 2.00000 29 -19.8997 2.00000 30 -19.8930 2.00000 31 -19.8739 2.00000 32 -19.8718 2.00000 33 -19.8665 2.00000 34 -19.8523 2.00000 35 -19.8475 2.00000 36 -19.8373 2.00000 37 -19.7480 2.00000 38 -19.7366 2.00000 39 -19.7011 2.00000 40 -19.6926 2.00000 41 -10.1502 2.00000 42 -10.1047 2.00000 43 -10.0702 2.00000 44 -10.0163 2.00000 45 -8.9575 2.00000 46 -8.9425 2.00000 47 -8.8294 2.00000 48 -8.8160 2.00000 49 -8.8084 2.00000 50 -8.7381 2.00000 51 -8.6998 2.00000 52 -8.6829 2.00000 53 -8.6571 2.00000 54 -8.6140 2.00000 55 -8.5881 2.00000 56 -8.5863 2.00000 57 -8.5219 2.00000 58 -8.4929 2.00000 59 -8.4604 2.00000 60 -8.4430 2.00000 61 -8.4322 2.00000 62 -8.4071 2.00000 63 -8.3349 2.00000 64 -8.2675 2.00000 65 -8.1774 2.00000 66 -8.1426 2.00000 67 -8.1110 2.00000 68 -8.0832 2.00000 69 -7.2051 2.00000 70 -7.2016 2.00000 71 -7.1226 2.00000 72 -7.1063 2.00000 73 -7.0177 2.00000 74 -6.9925 2.00000 75 -6.9733 2.00000 76 -6.9411 2.00000 77 -6.8458 2.00000 78 -6.8225 2.00000 79 -6.7865 2.00000 80 -6.7703 2.00000 81 -6.5725 2.00000 82 -6.5689 2.00000 83 -6.3539 2.00000 84 -6.3418 2.00000 85 -5.7406 2.00000 86 -5.7339 2.00000 87 -5.5683 2.00000 88 -5.4515 2.00000 89 -5.4351 2.00000 90 -5.4180 2.00000 91 -5.3074 2.00000 92 -5.2935 2.00000 93 -5.2244 2.00000 94 -5.1444 2.00000 95 -5.0530 2.00000 96 -5.0161 2.00000 97 -4.9807 2.00000 98 -4.9556 2.00000 99 -4.8918 2.00000 100 -4.8822 2.00000 101 -4.8102 2.00000 102 -4.7782 2.00000 103 -4.7493 2.00000 104 -4.7145 2.00000 105 -4.0816 2.00000 106 -4.0650 2.00000 107 -4.0169 2.00000 108 -3.9874 2.00000 109 -3.9665 2.00000 110 -3.9160 2.00000 111 -3.9026 2.00000 112 -3.8726 2.00000 113 -3.7973 2.00000 114 -3.7289 2.00000 115 -3.7023 2.00000 116 -3.6890 2.00000 117 -3.6694 2.00000 118 -3.6524 2.00000 119 -3.6050 2.00000 120 -3.5819 2.00000 121 -3.5392 2.00000 122 -3.5269 2.00000 123 -3.4999 2.00000 124 -3.4901 2.00000 125 -3.4707 2.00000 126 -3.4653 2.00000 127 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4.95668 0.020708 0.030946 -0.130971 3.15558 1.79631 17.12504 0.020708 -0.030946 -0.130971 1.41921 1.79631 19.42780 -0.020708 -0.030946 0.130971 3.22003 0.98082 7.30984 -0.212729 0.322016 -0.098438 5.08546 0.98082 4.88718 0.212729 0.322016 0.098438 8.30553 2.67249 17.07464 0.212729 -0.322016 0.098438 6.44010 2.67249 19.49730 -0.212729 -0.322016 -0.098438 1.97231 1.62132 6.53003 -0.245336 -0.159131 -0.106660 6.33318 1.62132 5.66698 0.245336 -0.159131 0.106660 -0.61759 2.03199 17.83534 0.245336 0.159131 0.106660 5.19238 2.03199 18.71749 -0.245336 0.159131 -0.106660 2.80847 2.39397 3.91429 -0.001131 0.059603 -0.125996 5.49703 2.39397 8.28273 0.001131 0.059603 0.125996 -1.45374 1.25934 20.45108 0.001131 -0.059603 0.125996 6.02854 1.25934 16.10175 -0.001131 -0.059603 -0.125996 7.94117 0.35704 3.83708 0.042441 -0.149651 -0.002708 0.36432 0.35704 8.35993 -0.042441 -0.149651 0.002708 3.58439 3.29626 20.54739 -0.042441 0.149651 0.002708 11.16124 3.29626 16.02455 0.042441 0.149651 -0.002708 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.5790174493 eV energy without entropy= -505.5790174493 energy(sigma->0) = -505.57901745 d Force = 0.4031165E-01[-0.524E-01, 0.133E+00] d Energy = 0.5016390E-01-0.985E-02 d Force =-0.2528175E+02[-0.260E+02,-0.246E+02] d Ewald =-0.2305563E+02-0.223E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.050164 1 .order -0.049580 -0.142293 0.043133 (g-gl).g = 0.248E+00 g.g = 0.233E+00 gl.gl = 0.169E+01 g(Force) = 0.215E+00 g(Stress)= 0.184E-01 ortho =-0.668E-02 gamma = 0.14690 trial = 0.61199 opt step = 0.47167 (harmonic = 0.46963) maximal distance =0.00703667 next E = -505.583955 (d E = -0.05510) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3956428E-02 (-0.7390318E-01) number of electron 320.0000002 magnetization augmentation part 24.4737125 magnetization free energy = -0.505582992945E+03 energy without entropy= -0.505582992945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1148263E-02 (-0.1830547E-02) number of electron 320.0000002 magnetization augmentation part 24.4709974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 1.4388 free energy = -0.505584141208E+03 energy without entropy= -0.505584141208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2968981E-03 (-0.1186060E-03) number of electron 320.0000002 magnetization augmentation part 24.4628125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5441 1.0163 2.0719 free energy = -0.505583844310E+03 energy without entropy= -0.505583844310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1053591E-04 (-0.2892685E-04) number of electron 320.0000002 magnetization augmentation part 24.4628125 magnetization free energy = -0.505583833774E+03 energy without entropy= -0.505583833774E+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 -39.3454 2 -39.3454 3 -39.6826 4 -39.6826 5 -95.7542 6 -95.7542 7 -95.7542 8 -95.7542 9 -75.4303 10 -75.4302 11 -75.4303 12 -75.4302 13 -75.3585 14 -75.3585 15 -75.3585 16 -75.3585 17 -75.3383 18 -75.3383 19 -75.3383 20 -75.3383 21 -75.3957 22 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19.42691 -0.008099 -0.052234 0.147026 3.22115 0.98255 7.30883 -0.165531 0.220281 -0.040792 5.08733 0.98255 4.88992 0.165531 0.220281 0.040792 8.31005 2.67157 17.07811 0.165531 -0.220281 0.040792 6.44388 2.67157 19.49702 -0.165531 -0.220281 -0.040792 1.97307 1.62206 6.53040 -0.114216 -0.131568 -0.057320 6.33540 1.62206 5.66836 0.114216 -0.131568 0.057320 -0.61336 2.03206 17.83539 0.114216 0.131568 0.057320 5.19580 2.03206 18.71858 -0.114216 0.131568 -0.057320 2.80961 2.39484 3.91644 -0.007113 0.042007 -0.144721 5.49887 2.39484 8.28232 0.007113 0.042007 0.144721 -1.44990 1.25928 20.44934 0.007113 -0.042007 0.144721 6.03234 1.25928 16.10463 -0.007113 -0.042007 -0.144721 7.94232 0.35663 3.83998 0.034535 -0.110974 -0.039450 0.36616 0.35663 8.35878 -0.034535 -0.110974 0.039450 3.58889 3.29749 20.54696 -0.034535 0.110974 0.039450 11.16504 3.29749 16.02816 0.034535 0.110974 -0.039450 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.5838337743 eV energy without entropy= -505.5838337743 energy(sigma->0) = -505.58383377 d Force = 0.6985917E-02[ 0.193E-02, 0.120E-01] d Energy = 0.4816325E-02 0.217E-02 d Force = 0.5923895E+01[ 0.589E+01, 0.596E+01] d Ewald = 0.5411040E+01 0.513E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6364707E-01 (-0.9624632E+00) number of electron 320.0000002 magnetization augmentation part 24.4449514 magnetization free energy = -0.505647491382E+03 energy without entropy= -0.505647491382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.7588668E-02 (-0.1987119E-01) number of electron 320.0000002 magnetization augmentation part 24.4808963 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 1.4545 free energy = -0.505655080050E+03 energy without entropy= -0.505655080050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.4095575E-02 (-0.1431524E-02) number of electron 320.0000002 magnetization augmentation part 24.5049139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 0.9917 1.9037 free energy = -0.505650984475E+03 energy without entropy= -0.505650984475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4965438E-03 (-0.2641720E-03) number of electron 320.0000002 magnetization augmentation part 24.4954452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.2852 1.0353 1.0353 free energy = -0.505650487931E+03 energy without entropy= -0.505650487931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3716721E-04 (-0.3223261E-04) number of electron 320.0000002 magnetization augmentation part 24.4954452 magnetization free energy = -0.505650450764E+03 energy without entropy= -0.505650450764E+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 -39.3725 2 -39.3725 3 -39.6957 4 -39.6957 5 -95.7363 6 -95.7363 7 -95.7363 8 -95.7363 9 -75.4067 10 -75.4067 11 -75.4067 12 -75.4067 13 -75.3428 14 -75.3428 15 -75.3428 16 -75.3428 17 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alpha+bet : -6.4446 Fermi energy: -1.3243939032 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1227 2.00000 2 -24.1218 2.00000 3 -24.1210 2.00000 4 -24.1201 2.00000 5 -20.9478 2.00000 6 -20.9464 2.00000 7 -20.7247 2.00000 8 -20.7171 2.00000 9 -20.6468 2.00000 10 -20.6425 2.00000 11 -20.5127 2.00000 12 -20.5098 2.00000 13 -20.4926 2.00000 14 -20.4826 2.00000 15 -20.4786 2.00000 16 -20.4687 2.00000 17 -20.4442 2.00000 18 -20.4271 2.00000 19 -20.4114 2.00000 20 -20.4104 2.00000 21 -20.3449 2.00000 22 -20.3438 2.00000 23 -20.3073 2.00000 24 -20.3068 2.00000 25 -20.2003 2.00000 26 -20.1986 2.00000 27 -20.1359 2.00000 28 -20.1355 2.00000 29 -19.8894 2.00000 30 -19.8881 2.00000 31 -19.8874 2.00000 32 -19.8867 2.00000 33 -19.8570 2.00000 34 -19.8542 2.00000 35 -19.8457 2.00000 36 -19.8450 2.00000 37 -19.8379 2.00000 38 -19.8295 2.00000 39 -19.8146 2.00000 40 -19.8093 2.00000 41 -9.9455 2.00000 42 -9.9112 2.00000 43 -9.8953 2.00000 44 -9.8586 2.00000 45 -8.9920 2.00000 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2.86154 1.79601 6.86276 0.057080 0.072232 -0.026018 5.42549 1.79601 5.32026 -0.057080 0.072232 0.026018 8.62840 1.85238 17.50056 -0.057080 -0.072232 0.026018 6.06444 1.85238 19.04305 0.057080 -0.072232 -0.026018 13.13557 3.22139 4.41427 -0.076832 -0.064012 -0.088854 5.31973 3.22139 7.77420 0.076832 -0.064012 0.088854 -1.64563 0.42700 19.94905 0.076832 0.064012 0.088854 6.17021 0.42700 16.58911 -0.076832 0.064012 -0.088854 1.28213 1.34326 1.91276 0.007633 0.067866 0.098740 7.00490 1.34326 10.27026 -0.007633 0.067866 -0.098740 0.03955 2.30513 22.44510 -0.007633 -0.067866 -0.098740 4.48503 2.30513 14.09306 0.007633 -0.067866 0.098740 10.32872 2.34210 1.34703 -0.017542 -0.029345 0.093016 8.12658 2.34210 10.84144 0.017542 -0.029345 -0.093016 1.16122 1.30629 23.01628 0.017542 0.029345 -0.093016 3.36336 1.30629 13.52188 -0.017542 0.029345 0.093016 4.72044 1.53558 1.62654 -0.017080 -0.052244 0.064439 3.56660 1.53558 10.55648 0.017080 -0.052244 -0.064439 6.76950 2.11280 22.73678 0.017080 0.052244 -0.064439 7.92334 2.11280 13.80683 -0.017080 0.052244 0.064439 6.01091 2.27466 2.18886 0.025584 -0.140495 0.054411 2.27613 2.27466 9.99416 -0.025584 -0.140495 -0.054411 5.47903 1.37372 22.17445 -0.025584 0.140495 -0.054411 9.21381 1.37372 14.36916 0.025584 0.140495 0.054411 7.96140 0.99216 1.23119 -0.153227 0.007192 0.095876 0.32563 0.99216 10.95183 0.153227 0.007192 -0.095876 3.52853 2.65622 23.13212 0.153227 -0.007192 -0.095876 11.16431 2.65622 13.41149 -0.153227 -0.007192 0.095876 7.44551 0.20216 -0.07414 -0.051344 0.080856 0.054507 0.84152 0.20216 12.25716 0.051344 0.080856 -0.054507 7.80688 3.44623 0.08231 0.051344 -0.080856 -0.054507 10.64842 3.44623 12.10616 -0.051344 -0.080856 0.054507 7.30285 0.70556 7.47050 0.001934 0.122840 0.100738 0.98418 0.70556 4.71252 -0.001934 0.122840 -0.100738 4.18708 2.94283 16.89281 -0.001934 -0.122840 -0.100738 10.50576 2.94283 19.65080 0.001934 -0.122840 0.100738 8.35854 1.85727 7.25285 -0.056039 -0.028636 0.066515 10.09675 1.85727 4.93562 0.056039 -0.028636 -0.066515 3.13140 1.79111 17.11047 0.056039 0.028636 -0.066515 1.39318 1.79111 19.42769 -0.056039 0.028636 0.066515 3.20574 0.98302 7.30561 -0.038404 -0.103858 0.112605 5.08129 0.98302 4.87741 0.038404 -0.103858 -0.112605 8.28419 2.66537 17.05771 0.038404 0.103858 -0.112605 6.40865 2.66537 19.48590 -0.038404 0.103858 0.112605 1.96104 1.61481 6.52438 -0.069953 -0.125969 -0.042296 6.32599 1.61481 5.65864 0.069953 -0.125969 0.042296 -0.63937 2.03358 17.83349 0.069953 0.125969 0.042296 5.16395 2.03358 18.70467 -0.069953 0.125969 -0.042296 2.80202 2.39133 3.90286 0.002917 0.054613 -0.093779 5.48502 2.39133 8.28016 -0.002917 0.054613 0.093779 -1.48034 1.25705 20.45500 -0.002917 -0.054613 0.093779 6.00492 1.25705 16.08316 0.002917 -0.054613 -0.093779 7.93523 0.35431 3.82222 0.022703 -0.001612 -0.081650 0.35180 0.35431 8.36080 -0.022703 -0.001612 0.081650 3.55471 3.29407 20.54109 -0.022703 0.001612 0.081650 11.13814 3.29407 16.00252 0.022703 0.001612 -0.081650 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.6504507641 eV energy without entropy= -505.6504507641 energy(sigma->0) = -505.65045076 d Force = 0.5420027E-01[ 0.320E-01, 0.764E-01] d Energy = 0.6661699E-01-0.124E-01 d Force =-0.6585703E+01[-0.675E+01,-0.643E+01] d Ewald =-0.2978488E+01-0.361E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.066617 1 .order -0.066381 -0.092567 -0.040196 (g-gl).g = 0.155E+00 g.g = 0.159E+00 gl.gl = 0.233E+00 g(Force) = 0.141E+00 g(Stress)= 0.177E-01 ortho = 0.156E-02 gamma = 0.66174 trial = 0.57877 opt step = 1.02300 (harmonic = 1.02300) maximal distance =0.01544129 next E = -505.665641 (d E = -0.08181) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1381718E-01 (-0.5681333E+00) number of electron 320.0000001 magnetization augmentation part 24.4783301 magnetization free energy = -0.505664305111E+03 energy without entropy= -0.505664305111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.4599946E-02 (-0.1183073E-01) number of electron 320.0000001 magnetization augmentation part 24.5055557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4462 1.4462 free energy = -0.505668905057E+03 energy without entropy= -0.505668905057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2457614E-02 (-0.8451149E-03) number of electron 320.0000001 magnetization augmentation part 24.5241858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 0.9927 1.9184 free energy = -0.505666447442E+03 energy without entropy= -0.505666447442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.3138690E-03 (-0.1607908E-03) number of electron 320.0000001 magnetization augmentation part 24.5169295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.3346 1.0342 1.0342 free energy = -0.505666133573E+03 energy without entropy= -0.505666133573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3022931E-04 (-0.1983638E-04) number of electron 320.0000001 magnetization augmentation part 24.5169295 magnetization free energy = -0.505666103344E+03 energy without entropy= -0.505666103344E+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 -39.3988 2 -39.3988 3 -39.7020 4 -39.7020 5 -95.7244 6 -95.7244 7 -95.7244 8 -95.7244 9 -75.3877 10 -75.3877 11 -75.3877 12 -75.3877 13 -75.3282 14 -75.3282 15 -75.3282 16 -75.3282 17 -75.4090 18 -75.4090 19 -75.4090 20 -75.4090 21 -75.3382 22 -75.3382 23 -75.3382 24 -75.3382 25 -75.7018 26 -75.7018 27 -75.7018 28 -75.7018 29 -75.5092 30 -75.5092 31 -75.5092 32 -75.5092 33 -75.8265 34 -75.8265 35 -75.8265 36 -75.8265 37 -76.1074 38 -76.1074 39 -76.1074 40 -76.1074 41 -75.8622 42 -75.8622 43 -75.8622 44 -75.8622 45 -75.8595 46 -75.8595 47 -75.8595 48 -75.8595 49 -39.2679 50 -39.2679 51 -39.2679 52 -39.2679 53 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69 -7.2763 2.00000 70 -7.2516 2.00000 71 -7.2487 2.00000 72 -7.2314 2.00000 73 -7.1173 2.00000 74 -7.0638 2.00000 75 -6.9829 2.00000 76 -6.9172 2.00000 77 -6.8210 2.00000 78 -6.8173 2.00000 79 -6.7046 2.00000 80 -6.6919 2.00000 81 -6.3706 2.00000 82 -6.3543 2.00000 83 -6.3144 2.00000 84 -6.3115 2.00000 85 -5.7574 2.00000 86 -5.7338 2.00000 87 -5.5932 2.00000 88 -5.5704 2.00000 89 -5.4338 2.00000 90 -5.4299 2.00000 91 -5.2358 2.00000 92 -5.2179 2.00000 93 -5.1449 2.00000 94 -5.1429 2.00000 95 -4.9984 2.00000 96 -4.9498 2.00000 97 -4.9481 2.00000 98 -4.9459 2.00000 99 -4.9253 2.00000 100 -4.8450 2.00000 101 -4.7998 2.00000 102 -4.7840 2.00000 103 -4.6658 2.00000 104 -4.6490 2.00000 105 -3.9709 2.00000 106 -3.9491 2.00000 107 -3.9325 2.00000 108 -3.9204 2.00000 109 -3.9137 2.00000 110 -3.9119 2.00000 111 -3.8788 2.00000 112 -3.8468 2.00000 113 -3.7855 2.00000 114 -3.7643 2.00000 115 -3.6885 2.00000 116 -3.6457 2.00000 117 -3.5722 2.00000 118 -3.5654 2.00000 119 -3.5536 2.00000 120 -3.5412 2.00000 121 -3.5357 2.00000 122 -3.5286 2.00000 123 -3.4999 2.00000 124 -3.4954 2.00000 125 -3.4579 2.00000 126 -3.4483 2.00000 127 -3.3812 2.00000 128 -3.3754 2.00000 129 -3.1716 2.00000 130 -3.1700 2.00000 131 -2.8103 2.00000 132 -2.8040 2.00000 133 -2.7509 2.00000 134 -2.7479 2.00000 135 -2.7467 2.00000 136 -2.7391 2.00000 137 -2.6237 2.00000 138 -2.5970 2.00000 139 -2.5571 2.00000 140 -2.5567 2.00000 141 -2.5553 2.00000 142 -2.5073 2.00000 143 -2.4402 2.00000 144 -2.4259 2.00000 145 -2.2819 2.00000 146 -2.2622 2.00000 147 -2.1170 2.00000 148 -2.1045 2.00000 149 -1.8129 2.00000 150 -1.8044 2.00000 151 -1.8032 2.00000 152 -1.7968 2.00000 153 -1.7571 2.00000 154 -1.7560 2.00000 155 -1.7534 2.00000 156 -1.7511 2.00000 157 -1.7284 2.00000 158 -1.6979 2.00000 159 -1.6803 2.00000 160 -1.6496 2.00000 161 3.4446 0.00000 162 3.8528 0.00000 163 3.9140 0.00000 164 4.7932 0.00000 165 5.1164 0.00000 166 5.9334 0.00000 167 6.3226 0.00000 168 6.5770 0.00000 169 6.6454 0.00000 170 6.7837 0.00000 171 6.7970 0.00000 172 6.9051 0.00000 173 6.9428 0.00000 174 7.0117 0.00000 175 7.1490 0.00000 176 7.1632 0.00000 177 7.2535 0.00000 178 7.3253 0.00000 179 7.3305 0.00000 180 7.4881 0.00000 181 7.5110 0.00000 182 7.6247 0.00000 183 7.6255 0.00000 184 7.7356 0.00000 185 7.7544 0.00000 186 7.7908 0.00000 187 7.8152 0.00000 188 7.9968 0.00000 189 8.0899 0.00000 190 8.1110 0.00000 191 8.1906 0.00000 192 8.2314 0.00000 193 8.3219 0.00000 194 8.3642 0.00000 195 8.3951 0.00000 196 8.4799 0.00000 197 8.6005 0.00000 198 8.6092 0.00000 199 8.6730 0.00000 200 8.7490 0.00000 201 8.8047 0.00000 202 8.8476 0.00000 203 8.9333 0.00000 204 8.9516 0.00000 205 8.9622 0.00000 206 9.0682 0.00000 207 9.1279 0.00000 208 9.2033 0.00000 209 9.2656 0.00000 210 9.3305 0.00000 211 9.3588 0.00000 212 9.3769 0.00000 213 9.5326 0.00000 214 9.6821 0.00000 215 9.7534 0.00000 216 9.7542 0.00000 217 9.7658 0.00000 218 9.8965 0.00000 219 9.9063 0.00000 220 9.9284 0.00000 221 9.9957 0.00000 222 10.0305 0.00000 223 10.0997 0.00000 224 10.1438 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1530 2.00000 2 -24.1524 2.00000 3 -24.1517 2.00000 4 -24.1508 2.00000 5 -20.8820 2.00000 6 -20.8814 2.00000 7 -20.7266 2.00000 8 -20.7218 2.00000 9 -20.6324 2.00000 10 -20.6235 2.00000 11 -20.5626 2.00000 12 -20.5576 2.00000 13 -20.5236 2.00000 14 -20.4958 2.00000 15 -20.4847 2.00000 16 -20.4690 2.00000 17 -20.4615 2.00000 18 -20.4514 2.00000 19 -20.4271 2.00000 20 -20.4162 2.00000 21 -20.3938 2.00000 22 -20.3446 2.00000 23 -20.3388 2.00000 24 -20.3209 2.00000 25 -20.2674 2.00000 26 -20.2290 2.00000 27 -20.2226 2.00000 28 -20.1862 2.00000 29 -19.9059 2.00000 30 -19.8961 2.00000 31 -19.8810 2.00000 32 -19.8704 2.00000 33 -19.8688 2.00000 34 -19.8569 2.00000 35 -19.8528 2.00000 36 -19.8401 2.00000 37 -19.7929 2.00000 38 -19.7849 2.00000 39 -19.7458 2.00000 40 -19.7399 2.00000 41 -10.1303 2.00000 42 -10.0819 2.00000 43 -10.0526 2.00000 44 -9.9956 2.00000 45 -8.9303 2.00000 46 -8.9109 2.00000 47 -8.8256 2.00000 48 -8.8100 2.00000 49 -8.8030 2.00000 50 -8.7425 2.00000 51 -8.6916 2.00000 52 -8.6702 2.00000 53 -8.6411 2.00000 54 -8.6350 2.00000 55 -8.5884 2.00000 56 -8.5802 2.00000 57 -8.5285 2.00000 58 -8.5082 2.00000 59 -8.4852 2.00000 60 -8.4570 2.00000 61 -8.4268 2.00000 62 -8.4218 2.00000 63 -8.3551 2.00000 64 -8.2802 2.00000 65 -8.2191 2.00000 66 -8.1582 2.00000 67 -8.1481 2.00000 68 -8.0953 2.00000 69 -7.1991 2.00000 70 -7.1976 2.00000 71 -7.1114 2.00000 72 -7.0979 2.00000 73 -7.0106 2.00000 74 -6.9997 2.00000 75 -6.9560 2.00000 76 -6.9340 2.00000 77 -6.8366 2.00000 78 -6.8175 2.00000 79 -6.7566 2.00000 80 -6.7520 2.00000 81 -6.5276 2.00000 82 -6.5253 2.00000 83 -6.3550 2.00000 84 -6.3447 2.00000 85 -5.7185 2.00000 86 -5.7122 2.00000 87 -5.5757 2.00000 88 -5.4588 2.00000 89 -5.4090 2.00000 90 -5.3921 2.00000 91 -5.2798 2.00000 92 -5.2607 2.00000 93 -5.2155 2.00000 94 -5.1388 2.00000 95 -5.0245 2.00000 96 -5.0011 2.00000 97 -4.9888 2.00000 98 -4.9428 2.00000 99 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0.904E+00 0.648E+01 0.469E+01 -.368E-03 0.334E-03 -.576E-02 ----------------------------------------------------------------------------------------------- 0.459E-10 -.143E-10 -.609E-10 0.444E-13 -.206E-12 0.711E-14 0.921E-14 0.888E-15 -.169E-13 0.478E-12 0.606E-11 0.718E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -1.89520 0.00000 12.17754 0.000000 0.000000 -0.000000 4.13529 3.21444 6.08547 0.000000 -0.001816 -0.000000 7.32298 0.42954 18.25971 0.000000 0.001816 -0.000000 8.37797 3.25938 2.98990 -0.204906 -0.159704 0.321954 10.05838 3.25938 9.17444 0.204906 -0.159704 -0.321954 3.08029 0.38461 21.35528 0.204906 0.159704 -0.321954 1.39988 0.38461 15.17074 -0.204906 0.159704 0.321954 2.29233 0.67526 3.31858 -0.189073 0.339904 -0.020053 5.97824 0.67526 8.85236 0.189073 0.339904 0.020053 9.16593 2.96873 21.02660 0.189073 -0.339904 0.020053 5.48002 2.96873 15.49282 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2.03474 17.83202 0.036369 0.122116 0.031287 5.13950 2.03474 18.69400 -0.036369 0.122116 -0.031287 2.79620 2.38863 3.89244 0.010069 0.064820 -0.052920 5.47438 2.38863 8.27850 -0.010069 0.064820 0.052920 -1.50371 1.25535 20.45934 -0.010069 -0.064820 0.052920 5.98389 1.25535 16.06668 0.010069 -0.064820 -0.052920 7.92980 0.35254 3.80859 0.014304 0.081901 -0.113417 0.34078 0.35254 8.36235 -0.014304 0.081901 0.113417 3.52847 3.29145 20.53659 -0.014304 -0.081901 0.113417 11.11749 3.29145 15.98283 0.014304 -0.081901 -0.113417 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.6661033439 eV energy without entropy= -505.6661033439 energy(sigma->0) = -505.66610334 d Force = 0.1132470E-01[-0.188E-02, 0.245E-01] d Energy = 0.1565258E-01-0.433E-02 d Force =-0.5272629E+01[-0.537E+01,-0.518E+01] d Ewald =-0.2485996E+01-0.279E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3697150E-01 (-0.2094974E+00) number of electron 320.0000000 magnetization augmentation part 24.4933011 magnetization free energy = -0.505703105070E+03 energy without entropy= -0.505703105070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1500327E-02 (-0.4329744E-02) number of electron 320.0000000 magnetization augmentation part 24.5063063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0125 1.0125 free energy = -0.505704605398E+03 energy without entropy= -0.505704605398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.8366634E-03 (-0.1478335E-03) number of electron 320.0000000 magnetization augmentation part 24.5089694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 1.0831 1.6445 free energy = -0.505703768734E+03 energy without entropy= -0.505703768734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2187649E-03 (-0.6064984E-04) number of electron 320.0000000 magnetization augmentation part 24.5077486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 2.3309 0.9692 0.9692 free energy = -0.505703549970E+03 energy without entropy= -0.505703549970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 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0.302290 -0.039793 5.97068 0.67637 8.84842 0.161554 0.302290 0.039793 9.14873 2.96536 21.02138 0.161554 -0.302290 0.039793 5.46836 2.96536 15.49015 -0.161554 -0.302290 -0.039793 9.40347 3.20585 4.04888 0.273944 -0.034422 0.212224 9.02340 3.20585 8.10206 -0.273944 -0.034422 -0.212224 2.03557 0.43588 20.28969 -0.273944 0.034422 -0.212224 2.41564 0.43588 16.23651 0.273944 0.034422 0.212224 9.00566 3.56549 1.66435 0.197591 0.123912 -0.296875 9.42120 3.56549 10.48659 -0.197591 0.123912 0.296875 2.43338 0.07624 22.67422 -0.197591 -0.123912 0.296875 2.01784 0.07624 13.85198 0.197591 -0.123912 -0.296875 7.67709 1.94246 2.87920 -0.091233 -0.264426 -0.133118 10.74978 1.94246 9.27174 0.091233 -0.264426 0.133118 3.76195 1.69927 21.45937 0.091233 0.264426 0.133118 0.68926 1.69927 15.06683 -0.091233 0.264426 -0.133118 10.90199 1.57294 1.11155 -0.103693 0.058999 -0.112360 7.52487 1.57294 11.03939 0.103693 0.058999 0.112360 0.53705 2.06879 23.22702 0.103693 -0.058999 0.112360 3.91417 2.06879 13.29918 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0.42650 19.95400 0.057632 0.114236 0.074914 6.13021 0.42650 16.57220 -0.057632 0.114236 -0.074914 1.27878 1.34358 1.91419 0.049053 0.055322 0.168956 6.98221 1.34358 10.25143 -0.049053 0.055322 -0.168956 -0.00562 2.29814 22.43906 -0.049053 -0.055322 -0.168956 4.45683 2.29814 14.08714 0.049053 -0.055322 0.168956 10.31811 2.33955 1.33138 -0.008672 -0.023275 0.100030 8.10876 2.33955 10.81957 0.008672 -0.023275 -0.100030 1.12093 1.30218 23.00720 0.008672 0.023275 -0.100030 3.33028 1.30218 13.51900 -0.008672 0.023275 0.100030 4.71319 1.52999 1.62051 -0.043663 -0.112994 0.056766 3.54779 1.52999 10.54511 0.043663 -0.112994 -0.056766 6.72584 2.11174 22.71806 0.043663 0.112994 -0.056766 7.89124 2.11174 13.79346 -0.043663 0.112994 0.056766 6.00699 2.26255 2.18031 0.083620 -0.141771 0.085789 2.25399 2.26255 9.98531 -0.083620 -0.141771 -0.085789 5.43205 1.37918 22.15826 -0.083620 0.141771 -0.085789 9.18504 1.37918 14.35326 0.083620 0.141771 0.085789 7.94582 0.98875 1.21950 -0.107527 0.009434 0.104972 0.31517 0.98875 10.94612 0.107527 0.009434 -0.104972 3.49322 2.65298 23.11907 0.107527 -0.009434 -0.104972 11.12387 2.65298 13.39245 -0.107527 -0.009434 0.104972 7.43732 0.20758 -0.08675 -0.093772 0.043279 -0.013526 0.82367 0.20758 12.25236 0.093772 0.043279 0.013526 7.81149 3.43414 0.06473 0.093772 -0.043279 0.013526 10.61537 3.43414 12.08621 -0.093772 -0.043279 -0.013526 7.28435 0.71194 7.46643 -0.002581 0.097615 0.057582 0.97664 0.71194 4.69919 0.002581 0.097615 -0.057582 4.15469 2.92978 16.87214 0.002581 -0.097615 -0.057582 10.46240 2.92978 19.63938 -0.002581 -0.097615 0.057582 8.34260 1.85763 7.24496 -0.090994 -0.072264 -0.003869 10.08426 1.85763 4.90598 0.090994 -0.072264 0.003869 3.09643 1.78410 17.09361 0.090994 0.072264 0.003869 1.35478 1.78410 19.43259 -0.090994 0.072264 -0.003869 3.18716 0.98146 7.30433 0.060510 -0.336984 0.220482 5.07383 0.98146 4.86129 -0.060510 -0.336984 -0.220482 8.25188 2.66026 17.03424 -0.060510 0.336984 -0.220482 6.36521 2.66026 19.47728 0.060510 0.336984 0.220482 1.94585 1.60544 6.51806 -0.019221 -0.108922 -0.032140 6.31514 1.60544 5.64755 0.019221 -0.108922 0.032140 -0.67269 2.03629 17.83518 0.019221 0.108922 0.032140 5.12390 2.03629 18.69102 -0.019221 0.108922 -0.032140 2.79290 2.38765 3.88663 0.006925 0.032034 -0.053936 5.46809 2.38765 8.27899 -0.006925 0.032034 0.053936 -1.51974 1.25408 20.46662 -0.006925 -0.032034 0.053936 5.97095 1.25408 16.05959 0.006925 -0.032034 -0.053936 7.92752 0.35203 3.79998 0.015794 0.079466 -0.097489 0.33347 0.35203 8.36564 -0.015794 0.079466 0.097489 3.51152 3.28969 20.53859 -0.015794 -0.079466 0.097489 11.10557 3.28969 15.97293 0.015794 -0.079466 -0.097489 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.7035451966 eV energy without entropy= -505.7035451966 energy(sigma->0) = -505.70354520 d Force = 0.3507914E-01[ 0.325E-01, 0.377E-01] d Energy = 0.3744185E-01-0.236E-02 d Force = 0.9408552E+01[ 0.937E+01, 0.944E+01] d Ewald = 0.9270485E+01 0.138E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.037442 1 .order -0.037278 -0.040209 -0.034347 (g-gl).g = 0.328E+00 g.g = 0.325E+00 gl.gl = 0.159E+00 g(Force) = 0.313E+00 g(Stress)= 0.124E-01 ortho =-0.489E-03 gamma = 2.06099 trial = 0.12399 opt step = 0.49597 (harmonic = 0.85049) maximal distance =0.01857487 next E = -505.804002 (d E = -0.13790) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7357000E-01 (-0.1881662E+01) number of electron 319.9999998 magnetization augmentation part 24.4396657 magnetization free energy = -0.505777119969E+03 energy without entropy= -0.505777119969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1302749E-01 (-0.3891299E-01) number of electron 319.9999998 magnetization augmentation part 24.4807279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9858 0.9858 free energy = -0.505790147458E+03 energy without entropy= -0.505790147458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.7298694E-02 (-0.1266884E-02) number of electron 319.9999998 magnetization augmentation part 24.4868306 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 1.0827 1.6645 free energy = -0.505782848764E+03 energy without entropy= -0.505782848764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2111179E-02 (-0.5581388E-03) number of electron 319.9999998 magnetization augmentation part 24.4829364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 2.3310 0.9586 0.9586 free energy = -0.505780737585E+03 energy without entropy= -0.505780737585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3108226E-04 (-0.1001952E-03) number of electron 319.9999998 magnetization augmentation part 24.4836651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 2.4336 1.0559 1.0559 0.9401 free energy = -0.505780706503E+03 energy without entropy= -0.505780706503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1628905E-05 (-0.1141596E-04) number of electron 319.9999998 magnetization augmentation part 24.4836651 magnetization free energy = -0.505780704874E+03 energy without entropy= -0.505780704874E+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 -39.4210 2 -39.4210 3 -39.7450 4 -39.7450 5 -95.7702 6 -95.7702 7 -95.7702 8 -95.7702 9 -75.4171 10 -75.4171 11 -75.4171 12 -75.4171 13 -75.3846 14 -75.3846 15 -75.3846 16 -75.3846 17 -75.3977 18 -75.3977 19 -75.3977 20 -75.3977 21 -75.4024 22 -75.4024 23 -75.4024 24 -75.4024 25 -75.6601 26 -75.6601 27 -75.6601 28 -75.6601 29 -75.4674 30 -75.4674 31 -75.4674 32 -75.4674 33 -75.7823 34 -75.7823 35 -75.7823 36 -75.7823 37 -76.0573 38 -76.0573 39 -76.0573 40 -76.0573 41 -75.8117 42 -75.8117 43 -75.8117 44 -75.8117 45 -75.8522 46 -75.8522 47 -75.8522 48 -75.8522 49 -39.1957 50 -39.1957 51 -39.1957 52 -39.1957 53 -39.1679 54 -39.1680 55 -39.1679 56 -39.1680 57 -38.9301 58 -38.9301 59 -38.9301 60 -38.9301 61 -39.0631 62 -39.0631 63 -39.0631 64 -39.0631 65 -39.3511 66 -39.3511 67 -39.3511 68 -39.3511 69 -39.4118 70 -39.4118 71 -39.4118 72 -39.4118 73 -39.4803 74 -39.4803 75 -39.4803 76 -39.4803 77 -39.1939 78 -39.1940 79 -39.1939 80 -39.1940 81 -39.2221 82 -39.2221 83 -39.2221 84 -39.2221 85 -39.4277 86 -39.4277 87 -39.4277 88 -39.4277 89 -39.3474 90 -39.3474 91 -39.3474 92 -39.3474 93 -39.3302 94 -39.3302 95 -39.3302 96 -39.3302 E-fermi : -1.3399 XC(G=0): -8.1140 alpha+bet : -6.4684 Fermi energy: -1.3398836612 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1309 2.00000 2 -24.1300 2.00000 3 -24.1292 2.00000 4 -24.1282 2.00000 5 -20.8749 2.00000 6 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-0.049825 -0.248026 -0.159834 8.21450 2.65923 17.01082 -0.049825 0.248026 -0.159834 6.31600 2.65923 19.47701 0.049825 0.248026 0.159834 1.92796 1.59403 6.51298 0.033340 -0.068357 -0.035222 6.30426 1.59403 5.63666 -0.033340 -0.068357 0.035222 -0.71278 2.04093 17.84465 -0.033340 0.068357 0.035222 5.07710 2.04093 18.68208 0.033340 0.068357 -0.035222 2.78303 2.38470 3.86920 -0.001453 -0.063265 -0.056950 5.44920 2.38470 8.28045 0.001453 -0.063265 0.056950 -1.56784 1.25026 20.48843 0.001453 0.063265 0.056950 5.93216 1.25026 16.03829 -0.001453 0.063265 -0.056950 7.92072 0.35052 3.77414 0.019639 0.070854 -0.048904 0.31150 0.35052 8.37550 -0.019639 0.070854 0.048904 3.46064 3.28444 20.54460 -0.019639 -0.070854 0.048904 11.06986 3.28444 15.94324 0.019639 -0.070854 -0.048904 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.7807048740 eV energy without entropy= -505.7807048740 energy(sigma->0) = -505.78070487 d Force = 0.7390807E-01[ 0.505E-01, 0.974E-01] d Energy = 0.7715968E-01-0.325E-02 d Force = 0.2779511E+02[ 0.275E+02, 0.281E+02] d Ewald = 0.2739524E+02 0.400E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1594397E-01 (-0.7516655E+01) number of electron 319.9999993 magnetization augmentation part 24.3459044 magnetization free energy = -0.505764762536E+03 energy without entropy= -0.505764762536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5058761E-01 (-0.1572270E+00) number of electron 319.9999993 magnetization augmentation part 24.4328729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 0.9638 free energy = -0.505815350147E+03 energy without entropy= -0.505815350147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2821113E-01 (-0.4848787E-02) number of electron 319.9999993 magnetization augmentation part 24.4399452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 1.0747 1.7090 free energy = -0.505787139017E+03 energy without entropy= -0.505787139017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.8914797E-02 (-0.2286978E-02) number of electron 319.9999993 magnetization augmentation part 24.4306741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 2.3318 0.9482 0.9482 free energy = -0.505778224221E+03 energy without entropy= -0.505778224221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.6574651E-04 (-0.4256637E-03) number of electron 319.9999993 magnetization augmentation part 24.4325356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.4275 1.0247 1.0247 0.9347 free energy = -0.505778158474E+03 energy without entropy= -0.505778158474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1040300E-04 (-0.4654367E-04) number of electron 319.9999993 magnetization augmentation part 24.4325356 magnetization free energy = -0.505778148071E+03 energy without entropy= -0.505778148071E+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 -39.4441 2 -39.4441 3 -39.8135 4 -39.8135 5 -95.8381 6 -95.8381 7 -95.8381 8 -95.8381 9 -75.4620 10 -75.4620 11 -75.4620 12 -75.4620 13 -75.4741 14 -75.4741 15 -75.4741 16 -75.4741 17 -75.3797 18 -75.3797 19 -75.3797 20 -75.3797 21 -75.4983 22 -75.4983 23 -75.4983 24 -75.4983 25 -75.5923 26 -75.5923 27 -75.5923 28 -75.5923 29 -75.3991 30 -75.3991 31 -75.3991 32 -75.3991 33 -75.7062 34 -75.7062 35 -75.7062 36 -75.7062 37 -75.9847 38 -75.9846 39 -75.9847 40 -75.9846 41 -75.7419 42 -75.7419 43 -75.7419 44 -75.7419 45 -75.8442 46 -75.8442 47 -75.8442 48 -75.8442 49 -39.0826 50 -39.0826 51 -39.0826 52 -39.0826 53 -39.1290 54 -39.1290 55 -39.1290 56 -39.1290 57 -38.8407 58 -38.8407 59 -38.8407 60 -38.8407 61 -38.9888 62 -38.9888 63 -38.9888 64 -38.9888 65 -39.2091 66 -39.2091 67 -39.2091 68 -39.2091 69 -39.3842 70 -39.3842 71 -39.3842 72 -39.3842 73 -39.4128 74 -39.4128 75 -39.4128 76 -39.4128 77 -39.1292 78 -39.1292 79 -39.1292 80 -39.1292 81 -39.1090 82 -39.1089 83 -39.1090 84 -39.1089 85 -39.2997 86 -39.2997 87 -39.2997 88 -39.2997 89 -39.3648 90 -39.3648 91 -39.3648 92 -39.3648 93 -39.3067 94 -39.3067 95 -39.3067 96 -39.3067 E-fermi : -1.4526 XC(G=0): -8.1328 alpha+bet : -6.4886 Fermi energy: -1.4525844032 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0971 2.00000 2 -24.0961 2.00000 3 -24.0954 2.00000 4 -24.0943 2.00000 5 -20.8146 2.00000 6 -20.8111 2.00000 7 -20.6130 2.00000 8 -20.5880 2.00000 9 -20.5555 2.00000 10 -20.5335 2.00000 11 -20.4944 2.00000 12 -20.4831 2.00000 13 -20.4688 2.00000 14 -20.4467 2.00000 15 -20.3626 2.00000 16 -20.3357 2.00000 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0.043653 -0.79299 2.05014 17.86357 -0.137449 -0.015425 0.043653 4.98353 2.05014 18.66421 0.137449 -0.015425 -0.043653 2.76340 2.37878 3.83433 -0.013084 -0.240197 -0.055817 5.41130 2.37878 8.28337 0.013084 -0.240197 0.055817 -1.66417 1.24264 20.53208 0.013084 0.240197 0.055817 5.85471 1.24264 15.99570 -0.013084 0.240197 -0.055817 7.90720 0.34750 3.72244 0.025266 0.044199 0.060357 0.26750 0.34750 8.39527 -0.025266 0.044199 -0.060357 3.35881 3.27392 20.55664 -0.025266 -0.044199 -0.060357 10.99851 3.27392 15.88381 0.025266 -0.044199 0.060357 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.7781480712 eV energy without entropy= -505.7781480712 energy(sigma->0) = -505.77814807 d Force = 0.8538964E-02[-0.838E-01, 0.101E+00] d Energy =-0.2556803E-02 0.111E-01 d Force = 0.5369529E+02[ 0.525E+02, 0.549E+02] d Ewald = 0.5295194E+02 0.743E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2377904E-01 (-0.1989181E+01) number of electron 319.9999998 magnetization augmentation part 24.5059298 magnetization free energy = -0.505801937515E+03 energy without entropy= -0.505801937515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1386960E-01 (-0.4090737E-01) number of electron 319.9999998 magnetization augmentation part 24.4677206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0363 1.0363 free energy = -0.505815807119E+03 energy without entropy= -0.505815807119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8340249E-02 (-0.1559533E-02) number of electron 319.9999998 magnetization augmentation part 24.4560537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 1.0817 1.6245 free energy = -0.505807466870E+03 energy without entropy= -0.505807466870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1963040E-02 (-0.5527581E-03) number of electron 319.9999998 magnetization augmentation part 24.4593545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 2.3142 0.9929 0.9929 free energy = -0.505805503830E+03 energy without entropy= -0.505805503830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.8118936E-04 (-0.9079653E-04) number of electron 319.9999998 magnetization augmentation part 24.4593545 magnetization free energy = -0.505805422641E+03 energy without entropy= -0.505805422641E+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 -39.4286 2 -39.4286 3 -39.7807 4 -39.7807 5 -95.7947 6 -95.7947 7 -95.7947 8 -95.7947 9 -75.4362 10 -75.4362 11 -75.4362 12 -75.4362 13 -75.4258 14 -75.4258 15 -75.4258 16 -75.4258 17 -75.3831 18 -75.3831 19 -75.3831 20 -75.3831 21 -75.4469 22 -75.4469 23 -75.4469 24 -75.4469 25 -75.6250 26 -75.6250 27 -75.6250 28 -75.6250 29 -75.4337 30 -75.4337 31 -75.4337 32 -75.4337 33 -75.7426 34 -75.7426 35 -75.7426 36 -75.7426 37 -76.0229 38 -76.0229 39 -76.0229 40 -76.0229 41 -75.7782 42 -75.7782 43 -75.7782 44 -75.7782 45 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19.47678 0.039720 0.160833 0.098008 1.91065 1.58303 6.50807 0.084386 -0.028615 -0.039084 6.29370 1.58303 5.62609 -0.084386 -0.028615 0.039084 -0.75165 2.04537 17.85381 -0.084386 0.028615 0.039084 5.03177 2.04537 18.67343 0.084386 0.028615 -0.039084 2.77355 2.38183 3.85230 -0.007451 -0.149723 -0.057129 5.43080 2.38183 8.28187 0.007451 -0.149723 0.057129 -1.61455 1.24657 20.50958 0.007451 0.149723 0.057129 5.89466 1.24657 16.01766 -0.007451 0.149723 -0.057129 7.91419 0.34906 3.74908 0.022921 0.059425 0.001476 0.29016 0.34906 8.38509 -0.022921 0.059425 -0.001476 3.41128 3.27934 20.55044 -0.022921 -0.059425 -0.001476 11.03531 3.27934 15.91443 0.022921 -0.059425 0.001476 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8054226409 eV energy without entropy= -505.8054226409 energy(sigma->0) = -505.80542264 d Force = 0.1797230E-01[-0.724E-02, 0.432E-01] d Energy = 0.2727457E-01-0.930E-02 d Force =-0.2744100E+02[-0.278E+02,-0.271E+02] d Ewald =-0.2702963E+02-0.411E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2635225E-01 (-0.4988744E+00) number of electron 319.9999997 magnetization augmentation part 24.4174193 magnetization free energy = -0.505831856080E+03 energy without entropy= -0.505831856080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.4414945E-02 (-0.1191038E-01) number of electron 319.9999997 magnetization augmentation part 24.4442693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2067 1.2067 free energy = -0.505836271025E+03 energy without entropy= -0.505836271025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1945301E-02 (-0.4805512E-03) number of electron 319.9999997 magnetization augmentation part 24.4517769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 1.0334 1.7416 free energy = -0.505834325724E+03 energy without entropy= -0.505834325724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2663133E-03 (-0.1157834E-03) number of electron 319.9999997 magnetization augmentation part 24.4482423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 2.1391 1.0463 1.0463 free energy = -0.505834059411E+03 energy without entropy= -0.505834059411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.1396153E-04 (-0.1390861E-04) number of electron 319.9999997 magnetization augmentation part 24.4482423 magnetization free energy = -0.505834045449E+03 energy without entropy= -0.505834045449E+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 -39.4331 2 -39.4331 3 -39.7762 4 -39.7762 5 -95.8170 6 -95.8170 7 -95.8170 8 -95.8170 9 -75.4625 10 -75.4625 11 -75.4625 12 -75.4625 13 -75.4188 14 -75.4188 15 -75.4188 16 -75.4188 17 -75.4374 18 -75.4374 19 -75.4374 20 -75.4374 21 -75.4411 22 -75.4411 23 -75.4411 24 -75.4411 25 -75.6233 26 -75.6233 27 -75.6233 28 -75.6233 29 -75.4224 30 -75.4224 31 -75.4224 32 -75.4224 33 -75.7321 34 -75.7321 35 -75.7321 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-.680E+00 -.643E+01 -.474E+01 0.196E-03 -.225E-03 0.455E-02 -.741E+01 0.418E+02 -.393E+02 0.807E+01 -.483E+02 0.440E+02 -.680E+00 0.643E+01 -.474E+01 0.196E-03 0.225E-03 0.455E-02 0.741E+01 0.418E+02 0.393E+02 -.807E+01 -.483E+02 -.440E+02 0.680E+00 0.643E+01 0.474E+01 -.196E-03 0.225E-03 -.455E-02 ----------------------------------------------------------------------------------------------- 0.396E-10 0.994E-10 -.243E-11 -.639E-13 -.199E-12 0.135E-12 0.566E-14 -.178E-14 -.888E-14 -.184E-11 -.186E-11 0.769E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -1.97232 0.00000 12.19473 0.000000 0.000000 -0.000000 4.09646 3.18259 6.06183 -0.000000 0.152023 -0.000000 7.20676 0.44314 18.22103 0.000000 -0.152023 -0.000000 8.36082 3.24430 2.94084 -0.064772 -0.024724 0.066918 9.99736 3.24430 9.11176 0.064772 -0.024724 -0.066918 2.94241 0.38142 21.34202 0.064772 0.024724 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0.031161 -0.022796 0.005070 0.40867 2.04384 23.22254 0.031161 0.022796 0.005070 3.83960 2.04384 13.29058 -0.031161 0.022796 -0.005070 5.18910 2.37067 1.62022 -0.008175 -0.028500 -0.029686 3.00383 2.37067 10.50345 0.008175 -0.028500 0.029686 6.11413 1.25506 22.66265 0.008175 0.028500 0.029686 8.29940 1.25506 13.77941 -0.008175 0.028500 -0.029686 8.18084 0.36626 0.47341 -0.094976 0.018703 -0.088689 0.01208 0.36626 11.65025 0.094976 0.018703 0.088689 -1.96024 -0.36626 23.84498 0.094976 -0.018703 0.088689 6.20852 -0.36626 12.66814 -0.094976 -0.018703 -0.088689 7.84379 1.09471 6.76631 0.134425 -0.135633 0.080750 10.51439 1.09471 5.28630 -0.134425 -0.135633 -0.080750 3.45944 2.53102 17.51655 -0.134425 0.135633 -0.080750 0.78884 2.53102 18.99657 0.134425 0.135633 0.080750 2.80635 1.77246 6.84038 0.007074 -0.068807 0.068576 5.38657 1.77246 5.28328 -0.007074 -0.068807 -0.068576 8.49687 1.85327 17.44248 -0.007074 0.068807 -0.068576 5.91665 1.85327 18.99958 0.007074 0.068807 0.068576 13.07600 3.19787 4.30147 0.002882 0.018741 -0.081951 5.28217 3.19787 7.75113 -0.002882 0.018741 0.081951 -1.77278 0.42786 19.98139 -0.002882 -0.018741 0.081951 6.02105 0.42786 16.53173 0.002882 -0.018741 -0.081951 1.27091 1.34746 1.92361 -0.035370 0.075098 0.016410 6.92202 1.34746 10.20006 0.035370 0.075098 -0.016410 -0.13293 2.27826 22.43031 0.035370 -0.075098 -0.016410 4.38121 2.27826 14.08281 -0.035370 -0.075098 0.016410 10.29461 2.33372 1.29145 0.009793 -0.027779 0.061687 8.06356 2.33372 10.76116 -0.009793 -0.027779 -0.061687 1.00861 1.29200 22.99141 -0.009793 0.027779 -0.061687 3.23966 1.29200 13.52171 0.009793 0.027779 0.061687 4.69443 1.51150 1.60586 0.019829 0.022947 0.012118 3.49850 1.51150 10.51781 -0.019829 0.022947 -0.012118 6.60880 2.11423 22.67701 -0.019829 -0.022947 -0.012118 7.80473 2.11423 13.76505 0.019829 -0.022947 0.012118 6.00173 2.22676 2.15947 0.006391 -0.068590 -0.006980 2.19119 2.22676 9.96420 -0.006391 -0.068590 0.006980 5.30149 1.39897 22.12339 -0.006391 0.068590 0.006980 9.11203 1.39897 14.31867 0.006391 0.068590 -0.006980 7.90638 0.97920 1.18922 0.022430 0.013340 0.095717 0.28655 0.97920 10.93444 -0.022430 0.013340 -0.095717 3.39685 2.64653 23.09364 -0.022430 -0.013340 -0.095717 11.01668 2.64653 13.34842 0.022430 -0.013340 0.095717 7.41526 0.22267 -0.12450 0.010143 -0.010260 -0.025201 0.77767 0.22267 12.24817 -0.010143 -0.010260 0.025201 7.83262 3.40306 0.01791 -0.010143 0.010260 0.025201 10.52556 3.40306 12.03469 0.010143 0.010260 -0.025201 7.23683 0.73219 7.45864 -0.043464 0.013026 -0.001628 0.95609 0.73219 4.66502 0.043464 0.013026 0.001628 4.06639 2.89354 16.82422 0.043464 -0.013026 0.001628 10.34713 2.89354 19.61784 -0.043464 -0.013026 -0.001628 8.29917 1.85703 7.22453 -0.044885 0.067660 -0.030546 10.05900 1.85703 4.82807 0.044885 0.067660 0.030546 3.00405 1.76869 17.05833 0.044885 -0.067660 0.030546 1.24422 1.76869 19.45479 -0.044885 -0.067660 -0.030546 3.13979 0.96579 7.31155 -0.025196 0.028704 -0.017664 5.05314 0.96579 4.81212 0.025196 0.028704 0.017664 8.16344 2.65994 16.97131 0.025196 -0.028704 0.017664 6.25009 2.65994 19.47074 -0.025196 -0.028704 -0.017664 1.90495 1.57806 6.50307 -0.014381 -0.032784 -0.081388 6.28797 1.57806 5.62059 0.014381 -0.032784 0.081388 -0.76698 2.04767 17.85085 0.014381 0.032784 0.081388 5.01525 2.04767 18.66227 -0.014381 0.032784 -0.081388 2.76952 2.37873 3.84322 0.005921 -0.070767 0.002408 5.42341 2.37873 8.28045 -0.005921 -0.070767 -0.002408 -1.63154 1.24700 20.51070 -0.005921 0.070767 -0.002408 5.87982 1.24700 16.00242 0.005921 0.070767 0.002408 7.91111 0.34923 3.73795 0.016959 0.101042 -0.025669 0.28181 0.34923 8.38571 -0.016959 0.101042 0.025669 3.39211 3.27650 20.54491 -0.016959 -0.101042 0.025669 11.02141 3.27650 15.89715 0.016959 -0.101042 -0.025669 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8340454494 eV energy without entropy= -505.8340454494 energy(sigma->0) = -505.83404545 d Force = 0.2801955E-01[ 0.582E-02, 0.502E-01] d Energy = 0.2862281E-01-0.603E-03 d Force = 0.1099185E+02[ 0.108E+02, 0.112E+02] d Ewald = 0.1296518E+02-0.197E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028623 1 .order -0.028991 -0.049729 -0.008253 (g-gl).g = 0.182E+00 g.g = 0.181E+00 gl.gl = 0.325E+00 g(Force) = 0.175E+00 g(Stress)= 0.578E-02 ortho = 0.512E-02 gamma = 0.55888 trial = 0.27049 opt step = 0.32431 (harmonic = 0.32431) maximal distance =0.00737626 next E = -505.835234 (d E = -0.02981) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.7361810E-03 (-0.1985535E-01) number of electron 319.9999997 magnetization augmentation part 24.4403550 magnetization free energy = -0.505834795592E+03 energy without entropy= -0.505834795592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2092164E-03 (-0.4789442E-03) number of electron 319.9999997 magnetization augmentation part 24.4453886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2380 1.2380 free energy = -0.505835004808E+03 energy without entropy= -0.505835004808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.8140439E-04 (-0.1695690E-04) number of electron 319.9999997 magnetization augmentation part 24.4453886 magnetization free energy = -0.505834923404E+03 energy without entropy= -0.505834923404E+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 -39.4354 2 -39.4354 3 -39.7727 4 -39.7727 5 -95.8179 6 -95.8179 7 -95.8179 8 -95.8179 9 -75.4656 10 -75.4656 11 -75.4656 12 -75.4656 13 -75.4146 14 -75.4146 15 -75.4146 16 -75.4146 17 -75.4470 18 -75.4470 19 -75.4470 20 -75.4470 21 -75.4384 22 -75.4384 23 -75.4384 24 -75.4384 25 -75.6242 26 -75.6242 27 -75.6242 28 -75.6242 29 -75.4216 30 -75.4216 31 -75.4216 32 -75.4216 33 -75.7321 34 -75.7321 35 -75.7321 36 -75.7321 37 -75.9898 38 -75.9898 39 -75.9898 40 -75.9898 41 -75.7354 42 -75.7354 43 -75.7354 44 -75.7354 45 -75.8237 46 -75.8237 47 -75.8237 48 -75.8237 49 -39.1552 50 -39.1552 51 -39.1552 52 -39.1552 53 -39.1059 54 -39.1059 55 -39.1059 56 -39.1059 57 -38.8366 58 -38.8366 59 -38.8366 60 -38.8366 61 -39.0124 62 -39.0124 63 -39.0124 64 -39.0124 65 -39.3468 66 -39.3468 67 -39.3468 68 -39.3468 69 -39.3070 70 -39.3070 71 -39.3070 72 -39.3070 73 -39.4450 74 -39.4449 75 -39.4450 76 -39.4449 77 -39.1486 78 -39.1486 79 -39.1486 80 -39.1486 81 -39.0478 82 -39.0478 83 -39.0478 84 -39.0478 85 -39.3575 86 -39.3576 87 -39.3575 88 -39.3576 89 -39.3110 90 -39.3110 91 -39.3110 92 -39.3110 93 -39.3115 94 -39.3115 95 -39.3115 96 -39.3115 E-fermi : -1.4555 XC(G=0): -8.1303 alpha+bet : -6.4871 Fermi energy: -1.4554617650 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1111 2.00000 2 -24.1101 2.00000 3 -24.1093 2.00000 4 -24.1083 2.00000 5 -20.8229 2.00000 6 -20.8194 2.00000 7 -20.6275 2.00000 8 -20.6036 2.00000 9 -20.5693 2.00000 10 -20.5489 2.00000 11 -20.4668 2.00000 12 -20.4587 2.00000 13 -20.4448 2.00000 14 -20.4301 2.00000 15 -20.3632 2.00000 16 -20.3558 2.00000 17 -20.3451 2.00000 18 -20.3264 2.00000 19 -20.3133 2.00000 20 -20.2990 2.00000 21 -20.2641 2.00000 22 -20.2638 2.00000 23 -20.2499 2.00000 24 -20.2496 2.00000 25 -20.1444 2.00000 26 -20.1336 2.00000 27 -20.0745 2.00000 28 -20.0703 2.00000 29 -19.8976 2.00000 30 -19.8971 2.00000 31 -19.8937 2.00000 32 -19.8927 2.00000 33 -19.8554 2.00000 34 -19.8552 2.00000 35 -19.8550 2.00000 36 -19.8539 2.00000 37 -19.8297 2.00000 38 -19.8142 2.00000 39 -19.8051 2.00000 40 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2.00000 93 -5.0895 2.00000 94 -5.0860 2.00000 95 -5.0078 2.00000 96 -4.9527 2.00000 97 -4.9448 2.00000 98 -4.9424 2.00000 99 -4.8859 2.00000 100 -4.7975 2.00000 101 -4.7651 2.00000 102 -4.7497 2.00000 103 -4.6155 2.00000 104 -4.6028 2.00000 105 -3.9628 2.00000 106 -3.9529 2.00000 107 -3.9120 2.00000 108 -3.9097 2.00000 109 -3.8967 2.00000 110 -3.8952 2.00000 111 -3.8654 2.00000 112 -3.8508 2.00000 113 -3.7750 2.00000 114 -3.7588 2.00000 115 -3.6874 2.00000 116 -3.6332 2.00000 117 -3.5677 2.00000 118 -3.5563 2.00000 119 -3.5519 2.00000 120 -3.5515 2.00000 121 -3.5302 2.00000 122 -3.5211 2.00000 123 -3.5158 2.00000 124 -3.5084 2.00000 125 -3.4069 2.00000 126 -3.3958 2.00000 127 -3.3264 2.00000 128 -3.3233 2.00000 129 -3.0913 2.00000 130 -3.0898 2.00000 131 -2.7037 2.00000 132 -2.6992 2.00000 133 -2.6870 2.00000 134 -2.6803 2.00000 135 -2.6735 2.00000 136 -2.6634 2.00000 137 -2.5815 2.00000 138 -2.5282 2.00000 139 -2.5149 2.00000 140 -2.4823 2.00000 141 -2.4722 2.00000 142 -2.4328 2.00000 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0.00000 195 8.5016 0.00000 196 8.5164 0.00000 197 8.6076 0.00000 198 8.6794 0.00000 199 8.6828 0.00000 200 8.7224 0.00000 201 8.7725 0.00000 202 8.8676 0.00000 203 8.9184 0.00000 204 9.0559 0.00000 205 9.0666 0.00000 206 9.1178 0.00000 207 9.1254 0.00000 208 9.2211 0.00000 209 9.2994 0.00000 210 9.3508 0.00000 211 9.3647 0.00000 212 9.3672 0.00000 213 9.6456 0.00000 214 9.7292 0.00000 215 9.8057 0.00000 216 9.8400 0.00000 217 9.8532 0.00000 218 9.9726 0.00000 219 9.9733 0.00000 220 10.0411 0.00000 221 10.0748 0.00000 222 10.1370 0.00000 223 10.1897 0.00000 224 10.2313 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1064 2.00000 2 -24.1058 2.00000 3 -24.1051 2.00000 4 -24.1041 2.00000 5 -20.7912 2.00000 6 -20.7902 2.00000 7 -20.6530 2.00000 8 -20.6448 2.00000 9 -20.5518 2.00000 10 -20.5461 2.00000 11 -20.5170 2.00000 12 -20.4916 2.00000 13 -20.4846 2.00000 14 -20.4490 2.00000 15 -20.3915 2.00000 16 -20.3857 2.00000 17 -20.3535 2.00000 18 -20.3410 2.00000 19 -20.3298 2.00000 20 -20.3082 2.00000 21 -20.2990 2.00000 22 -20.2674 2.00000 23 -20.2537 2.00000 24 -20.2409 2.00000 25 -20.1954 2.00000 26 -20.1481 2.00000 27 -20.1447 2.00000 28 -20.1023 2.00000 29 -19.8901 2.00000 30 -19.8860 2.00000 31 -19.8761 2.00000 32 -19.8713 2.00000 33 -19.8584 2.00000 34 -19.8391 2.00000 35 -19.8364 2.00000 36 -19.8239 2.00000 37 -19.7706 2.00000 38 -19.7540 2.00000 39 -19.6991 2.00000 40 -19.6894 2.00000 41 -10.2578 2.00000 42 -10.2143 2.00000 43 -10.1843 2.00000 44 -10.1330 2.00000 45 -8.8578 2.00000 46 -8.8379 2.00000 47 -8.7387 2.00000 48 -8.7312 2.00000 49 -8.6933 2.00000 50 -8.6455 2.00000 51 -8.5966 2.00000 52 -8.5710 2.00000 53 -8.5523 2.00000 54 -8.5320 2.00000 55 -8.5092 2.00000 56 -8.4788 2.00000 57 -8.4287 2.00000 58 -8.4029 2.00000 59 -8.3888 2.00000 60 -8.3420 2.00000 61 -8.3303 2.00000 62 -8.3233 2.00000 63 -8.2661 2.00000 64 -8.1941 2.00000 65 -8.1418 2.00000 66 -8.0896 2.00000 67 -8.0545 2.00000 68 -7.9927 2.00000 69 -7.2279 2.00000 70 -7.2170 2.00000 71 -7.1171 2.00000 72 -7.1038 2.00000 73 -7.0246 2.00000 74 -7.0105 2.00000 75 -6.9471 2.00000 76 -6.9324 2.00000 77 -6.8282 2.00000 78 -6.7959 2.00000 79 -6.7207 2.00000 80 -6.7159 2.00000 81 -6.4465 2.00000 82 -6.4457 2.00000 83 -6.2807 2.00000 84 -6.2724 2.00000 85 -5.6868 2.00000 86 -5.6789 2.00000 87 -5.5266 2.00000 88 -5.4146 2.00000 89 -5.3556 2.00000 90 -5.3452 2.00000 91 -5.2363 2.00000 92 -5.2091 2.00000 93 -5.1653 2.00000 94 -5.0977 2.00000 95 -4.9964 2.00000 96 -4.9704 2.00000 97 -4.9508 2.00000 98 -4.9000 2.00000 99 -4.8777 2.00000 100 -4.8519 2.00000 101 -4.7934 2.00000 102 -4.7523 2.00000 103 -4.7329 2.00000 104 -4.7048 2.00000 105 -4.0929 2.00000 106 -4.0679 2.00000 107 -4.0063 2.00000 108 -3.9799 2.00000 109 -3.9498 2.00000 110 -3.9062 2.00000 111 -3.8760 2.00000 112 -3.8662 2.00000 113 -3.8096 2.00000 114 -3.7156 2.00000 115 -3.6908 2.00000 116 -3.6799 2.00000 117 -3.6536 2.00000 118 -3.6297 2.00000 119 -3.5990 2.00000 120 -3.5722 2.00000 121 -3.5417 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3.38830 3.27594 20.54381 -0.015898 -0.108507 0.030295 11.01865 3.27594 15.89371 0.015898 -0.108507 -0.030295 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8349234038 eV energy without entropy= -505.8349234038 energy(sigma->0) = -505.83492340 d Force = 0.3359094E-03[-0.487E-03, 0.116E-02] d Energy = 0.8779545E-03-0.542E-03 d Force = 0.2151416E+01[ 0.215E+01, 0.216E+01] d Ewald = 0.2545731E+01-0.394E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1815310E-01 (-0.1484824E+00) number of electron 319.9999998 magnetization augmentation part 24.4276970 magnetization free energy = -0.505853157913E+03 energy without entropy= -0.505853157913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4289570E-03 (-0.2896131E-02) number of electron 319.9999998 magnetization augmentation part 24.4499650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2221 1.2221 free energy = -0.505852728956E+03 energy without entropy= -0.505852728956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4445411E-03 (-0.2206199E-03) number of electron 319.9999998 magnetization augmentation part 24.4596657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 1.0806 1.6574 free energy = -0.505852284415E+03 energy without entropy= -0.505852284415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 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0.045807 -0.101792 5.90892 0.68759 8.81462 0.014743 0.045807 0.101792 9.01070 2.93578 20.96632 0.014743 -0.045807 0.101792 5.37551 2.93578 15.45016 -0.014743 -0.045807 -0.101792 9.37932 3.18401 4.01142 -0.000872 -0.001549 -0.093965 8.96502 3.18401 8.02443 0.000872 -0.001549 0.093965 1.90510 0.43937 20.25336 0.000872 0.001549 0.093965 2.31940 0.43937 16.24035 -0.000872 0.001549 -0.093965 8.99904 3.55852 1.61397 0.012785 0.002726 0.080929 9.34530 3.55852 10.42188 -0.012785 0.002726 -0.080929 2.28538 0.06486 22.65081 -0.012785 -0.002726 -0.080929 1.93912 0.06486 13.84290 0.012785 -0.002726 0.080929 7.65613 1.92352 2.81361 0.030629 0.015618 -0.022062 10.68822 1.92352 9.22225 -0.030629 0.015618 0.022062 3.62829 1.69986 21.45118 -0.030629 -0.015618 0.022062 0.59621 1.69986 15.04254 0.030629 -0.015618 -0.022062 10.88984 1.58152 1.05402 -0.072188 0.027246 -0.009498 7.45450 1.58152 10.98184 0.072188 0.027246 0.009498 0.39458 2.04186 23.21077 0.072188 -0.027246 0.009498 3.82992 2.04186 13.28295 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0.110310 0.28235 0.97769 10.92669 -0.012115 0.033492 -0.110310 3.38413 2.64569 23.07840 -0.012115 -0.033492 -0.110310 11.00208 2.64569 13.33809 0.012115 -0.033492 0.110310 7.40983 0.22380 -0.12978 0.010008 -0.005759 -0.018966 0.77281 0.22380 12.24287 -0.010008 -0.005759 0.018966 7.83273 3.39958 0.01394 -0.010008 0.005759 0.018966 10.51161 3.39958 12.02192 0.010008 0.005759 -0.018966 7.22842 0.73446 7.45371 -0.057851 -0.007799 0.019375 0.95421 0.73446 4.65938 0.057851 -0.007799 -0.019375 4.05600 2.88892 16.81108 0.057851 0.007799 -0.019375 10.33021 2.88892 19.60541 -0.057851 0.007799 0.019375 8.29058 1.85776 7.21783 -0.029357 0.083508 -0.020406 10.05377 1.85776 4.81803 0.029357 0.083508 0.020406 2.99385 1.76562 17.04696 0.029357 -0.083508 0.020406 1.23065 1.76562 19.44676 -0.029357 -0.083508 -0.020406 3.13331 0.96387 7.30861 -0.024144 0.032162 -0.025255 5.04933 0.96387 4.80447 0.024144 0.032162 0.025255 8.15112 2.65951 16.95618 0.024144 -0.032162 0.025255 6.23509 2.65951 19.46031 -0.024144 -0.032162 -0.025255 1.89994 1.57434 6.49682 -0.018778 -0.031130 -0.081869 6.28270 1.57434 5.61627 0.018778 -0.031130 0.081869 -0.77723 2.04903 17.84520 0.018778 0.031130 0.081869 5.00173 2.04903 18.64852 -0.018778 0.031130 -0.081869 2.76608 2.37565 3.83666 0.010264 -0.030059 0.017383 5.41655 2.37565 8.27642 -0.010264 -0.030059 -0.017383 -1.64337 1.24773 20.50536 -0.010264 0.030059 -0.017383 5.86787 1.24773 15.98836 0.010264 0.030059 0.017383 7.90692 0.35072 3.72907 0.011620 0.098193 -0.037111 0.27572 0.35072 8.38402 -0.011620 0.098193 0.037111 3.37751 3.27265 20.53572 -0.011620 -0.098193 0.037111 11.00870 3.27265 15.88077 0.011620 -0.098193 -0.037111 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8522234085 eV energy without entropy= -505.8522234085 energy(sigma->0) = -505.85222341 d Force = 0.1483658E-01[ 0.125E-01, 0.171E-01] d Energy = 0.1730000E-01-0.246E-02 d Force =-0.1593767E+01[-0.160E+01,-0.159E+01] d Ewald = 0.1678769E+01-0.327E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017300 1 .order -0.017299 -0.020048 -0.014550 (g-gl).g = 0.679E-01 g.g = 0.702E-01 gl.gl = 0.181E+00 g(Force) = 0.644E-01 g(Stress)= 0.583E-02 ortho = 0.292E-02 gamma = 0.37491 trial = 0.28125 opt step = 1.02559 (harmonic = 1.02559) maximal distance =0.01457926 next E = -505.871477 (d E = -0.03655) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2653772E-01 (-0.1042110E+01) number of electron 320.0000001 magnetization augmentation part 24.4059562 magnetization free energy = -0.505878822131E+03 energy without entropy= -0.505878822131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.3546953E-02 (-0.2054947E-01) number of electron 320.0000001 magnetization augmentation part 24.4661445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 1.2235 free energy = -0.505875275179E+03 energy without entropy= -0.505875275179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3043476E-02 (-0.1536029E-02) number of electron 320.0000001 magnetization augmentation part 24.4908207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 1.0823 1.6563 free energy = -0.505872231702E+03 energy without entropy= -0.505872231702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.4321113E-03 (-0.2114510E-03) number of electron 320.0000001 magnetization augmentation part 24.4799873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 2.2287 0.9939 0.9939 free energy = -0.505871799591E+03 energy without entropy= -0.505871799591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1572661E-04 (-0.2699192E-04) number of electron 320.0000001 magnetization augmentation part 24.4799873 magnetization free energy = -0.505871783865E+03 energy without entropy= -0.505871783865E+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 -39.4065 2 -39.4065 3 -39.7574 4 -39.7574 5 -95.8077 6 -95.8077 7 -95.8077 8 -95.8077 9 -75.4836 10 -75.4836 11 -75.4836 12 -75.4836 13 -75.4106 14 -75.4106 15 -75.4106 16 -75.4106 17 -75.4025 18 -75.4025 19 -75.4025 20 -75.4025 21 -75.4530 22 -75.4530 23 -75.4530 24 -75.4530 25 -75.5936 26 -75.5936 27 -75.5936 28 -75.5936 29 -75.3871 30 -75.3871 31 -75.3871 32 -75.3871 33 -75.6763 34 -75.6763 35 -75.6763 36 -75.6763 37 -75.9803 38 -75.9803 39 -75.9803 40 -75.9803 41 -75.6991 42 -75.6991 43 -75.6991 44 -75.6991 45 -75.7802 46 -75.7802 47 -75.7802 48 -75.7802 49 -39.1470 50 -39.1470 51 -39.1470 52 -39.1470 53 -39.0702 54 -39.0702 55 -39.0702 56 -39.0702 57 -38.8189 58 -38.8189 59 -38.8189 60 -38.8189 61 -38.9741 62 -38.9741 63 -38.9741 64 -38.9741 65 -39.2728 66 -39.2728 67 -39.2728 68 -39.2728 69 -39.3128 70 -39.3128 71 -39.3128 72 -39.3128 73 -39.4570 74 -39.4570 75 -39.4570 76 -39.4570 77 -39.1370 78 -39.1370 79 -39.1370 80 -39.1370 81 -39.0552 82 -39.0552 83 -39.0552 84 -39.0552 85 -39.3104 86 -39.3104 87 -39.3104 88 -39.3104 89 -39.2585 90 -39.2585 91 -39.2585 92 -39.2585 93 -39.2709 94 -39.2709 95 -39.2709 96 -39.2709 E-fermi : -1.4327 XC(G=0): -8.1471 alpha+bet : -6.5164 Fermi energy: -1.4326835715 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1741 2.00000 2 -24.1732 2.00000 3 -24.1723 2.00000 4 -24.1714 2.00000 5 -20.8153 2.00000 6 -20.8117 2.00000 7 -20.6262 2.00000 8 -20.6091 2.00000 9 -20.5378 2.00000 10 -20.5257 2.00000 11 -20.4236 2.00000 12 -20.4129 2.00000 13 -20.4112 2.00000 14 -20.3949 2.00000 15 -20.3470 2.00000 16 -20.3252 2.00000 17 -20.3127 2.00000 18 -20.3063 2.00000 19 -20.2988 2.00000 20 -20.2808 2.00000 21 -20.2447 2.00000 22 -20.2413 2.00000 23 -20.2400 2.00000 24 -20.2397 2.00000 25 -20.1369 2.00000 26 -20.1226 2.00000 27 -20.0626 2.00000 28 -20.0575 2.00000 29 -19.9350 2.00000 30 -19.9339 2.00000 31 -19.9257 2.00000 32 -19.9242 2.00000 33 -19.8787 2.00000 34 -19.8776 2.00000 35 -19.8731 2.00000 36 -19.8724 2.00000 37 -19.8303 2.00000 38 -19.8141 2.00000 39 -19.8064 2.00000 40 -19.7933 2.00000 41 -10.0558 2.00000 42 -10.0217 2.00000 43 -10.0062 2.00000 44 -9.9701 2.00000 45 -8.8885 2.00000 46 -8.8777 2.00000 47 -8.7970 2.00000 48 -8.7872 2.00000 49 -8.7519 2.00000 50 -8.7339 2.00000 51 -8.6870 2.00000 52 -8.6597 2.00000 53 -8.5669 2.00000 54 -8.5531 2.00000 55 -8.5359 2.00000 56 -8.5270 2.00000 57 -8.5027 2.00000 58 -8.4950 2.00000 59 -8.4129 2.00000 60 -8.3727 2.00000 61 -8.2425 2.00000 62 -8.2418 2.00000 63 -8.2396 2.00000 64 -8.2125 2.00000 65 -8.0911 2.00000 66 -8.0880 2.00000 67 -8.0367 2.00000 68 -8.0247 2.00000 69 -7.3303 2.00000 70 -7.3106 2.00000 71 -7.2932 2.00000 72 -7.2836 2.00000 73 -7.1306 2.00000 74 -7.0685 2.00000 75 -6.9757 2.00000 76 -6.8952 2.00000 77 -6.7770 2.00000 78 -6.7657 2.00000 79 -6.6558 2.00000 80 -6.6459 2.00000 81 -6.2281 2.00000 82 -6.2194 2.00000 83 -6.1990 2.00000 84 -6.1915 2.00000 85 -5.6901 2.00000 86 -5.6714 2.00000 87 -5.5338 2.00000 88 -5.5129 2.00000 89 -5.3410 2.00000 90 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0.054915 3.34893 3.26397 20.51431 -0.000734 -0.069432 0.054915 10.98238 3.26397 15.84652 0.000734 -0.069432 -0.054915 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8717838645 eV energy without entropy= -505.8717838645 energy(sigma->0) = -505.87178386 d Force = 0.1742143E-01[ 0.170E-02, 0.331E-01] d Energy = 0.1956046E-01-0.214E-02 d Force =-0.4294951E+01[-0.435E+01,-0.424E+01] d Ewald = 0.4370892E+01-0.867E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9902839E-02 (-0.2147314E+00) number of electron 320.0000001 magnetization augmentation part 24.4489084 magnetization free energy = -0.505881702430E+03 energy without entropy= -0.505881702430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1208120E-02 (-0.4824456E-02) number of electron 320.0000001 magnetization augmentation part 24.4666252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1218 1.1218 free energy = -0.505882910550E+03 energy without entropy= -0.505882910550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.8964741E-03 (-0.2267551E-03) number of electron 320.0000001 magnetization augmentation part 24.4707211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 1.0880 1.5504 free energy = -0.505882014076E+03 energy without entropy= -0.505882014076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1455220E-03 (-0.5363812E-04) number of electron 320.0000001 magnetization augmentation part 24.4680143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 2.3397 1.0245 1.0245 free energy = -0.505881868554E+03 energy without entropy= -0.505881868554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.9441057E-05 (-0.1013807E-04) number of electron 320.0000001 magnetization augmentation part 24.4680143 magnetization free energy = -0.505881859113E+03 energy without entropy= -0.505881859113E+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 -39.3935 2 -39.3935 3 -39.7497 4 -39.7497 5 -95.8222 6 -95.8222 7 -95.8222 8 -95.8222 9 -75.4907 10 -75.4907 11 -75.4907 12 -75.4907 13 -75.4411 14 -75.4411 15 -75.4411 16 -75.4411 17 -75.3868 18 -75.3868 19 -75.3868 20 -75.3868 21 -75.4783 22 -75.4783 23 -75.4783 24 -75.4783 25 -75.5767 26 -75.5767 27 -75.5767 28 -75.5767 29 -75.3721 30 -75.3721 31 -75.3721 32 -75.3721 33 -75.6492 34 -75.6492 35 -75.6492 36 -75.6492 37 -75.9721 38 -75.9721 39 -75.9721 40 -75.9721 41 -75.6898 42 -75.6898 43 -75.6898 44 -75.6898 45 -75.7673 46 -75.7673 47 -75.7673 48 -75.7673 49 -39.0951 50 -39.0951 51 -39.0951 52 -39.0951 53 -39.0914 54 -39.0914 55 -39.0914 56 -39.0914 57 -38.8044 58 -38.8044 59 -38.8044 60 -38.8044 61 -38.9769 62 -38.9769 63 -38.9769 64 -38.9769 65 -39.2394 66 -39.2394 67 -39.2394 68 -39.2394 69 -39.2486 70 -39.2487 71 -39.2486 72 -39.2487 73 -39.4151 74 -39.4151 75 -39.4151 76 -39.4151 77 -39.1105 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0.129E-11 0.301E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 -1.99705 0.00000 12.18107 -0.000000 0.000000 0.000000 4.07666 3.18424 6.04353 -0.000000 0.033788 0.000000 7.15479 0.43249 18.17759 0.000000 -0.033788 0.000000 8.33776 3.23524 2.92232 0.037999 0.063282 -0.129532 9.96591 3.23524 9.07074 -0.037999 0.063282 0.129532 2.89369 0.38149 21.29881 -0.037999 -0.063282 0.129532 1.26553 0.38149 15.15038 0.037999 -0.063282 -0.129532 2.26546 0.69400 3.28194 -0.036197 -0.054789 0.028957 5.88786 0.69400 8.80512 0.036197 -0.054789 -0.028957 8.96599 2.92273 20.93919 0.036197 0.054789 -0.028957 5.34359 2.92273 15.41600 -0.036197 0.054789 0.028957 9.36525 3.17615 3.99077 -0.000987 -0.005656 0.097233 8.93842 3.17615 8.00229 0.000987 -0.005656 -0.097233 1.86619 0.44057 20.23036 0.000987 0.005656 -0.097233 2.29302 0.44057 16.21884 -0.000987 0.005656 0.097233 8.98775 3.55404 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7.44242 0.013134 -0.009947 -0.032651 0.95102 0.73891 4.64464 -0.013134 -0.009947 0.032651 4.02915 2.87782 16.77871 -0.013134 0.009947 0.032651 10.28043 2.87782 19.57648 0.013134 0.009947 -0.032651 8.26547 1.86231 7.20020 -0.030828 0.016556 -0.045014 10.03820 1.86231 4.79286 0.030828 0.016556 0.045014 2.96597 1.75441 17.02093 0.030828 -0.016556 0.045014 1.19325 1.75441 19.42827 -0.030828 -0.016556 -0.045014 3.11506 0.95889 7.30126 -0.013821 0.007770 -0.021807 5.03825 0.95889 4.78580 0.013821 0.007770 0.021807 8.11638 2.65783 16.91987 0.013821 -0.007770 0.021807 6.19320 2.65783 19.43532 -0.013821 -0.007770 -0.021807 1.88603 1.56389 6.47919 0.005590 -0.027605 -0.061322 6.26728 1.56389 5.60787 -0.005590 -0.027605 0.061322 -0.80494 2.05283 17.83594 -0.005590 0.027605 0.061322 4.96416 2.05283 18.61326 0.005590 0.027605 -0.061322 2.75680 2.36740 3.82138 0.005906 -0.006057 -0.021850 5.39652 2.36740 8.26568 -0.005906 -0.006057 0.021850 -1.67571 1.24932 20.49375 -0.005906 0.006057 0.021850 5.83493 1.24932 15.95544 0.005906 0.006057 -0.021850 7.89421 0.35748 3.70483 0.004835 -0.029383 0.001178 0.25911 0.35748 8.38223 -0.004835 -0.029383 -0.001178 3.33724 3.25924 20.51630 -0.004835 0.029383 -0.001178 10.97234 3.25924 15.83889 0.004835 0.029383 0.001178 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8818591129 eV energy without entropy= -505.8818591129 energy(sigma->0) = -505.88185911 d Force = 0.9564818E-02[ 0.509E-03, 0.186E-01] d Energy = 0.1007525E-01-0.510E-03 d Force = 0.1002512E+02[ 0.999E+01, 0.101E+02] d Ewald = 0.1131921E+02-0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010075 1 .order -0.009913 -0.018890 -0.000937 (g-gl).g = 0.459E-01 g.g = 0.440E-01 gl.gl = 0.702E-01 g(Force) = 0.418E-01 g(Stress)= 0.223E-02 ortho =-0.170E-03 gamma = 0.65415 trial = 0.43012 opt step = 0.45257 (harmonic = 0.45257) maximal distance =0.00414326 next E = -505.881722 (d E = -0.00994) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2008547E-04 (-0.6063741E-03) number of electron 320.0000001 magnetization augmentation part 24.4668915 magnetization free energy = -0.505881888639E+03 energy without entropy= -0.505881888639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.4406895E-05 (-0.1389276E-04) number of electron 320.0000001 magnetization augmentation part 24.4668915 magnetization free energy = -0.505881893046E+03 energy without entropy= -0.505881893046E+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 -39.3917 2 -39.3916 3 -39.7500 4 -39.7500 5 -95.8198 6 -95.8198 7 -95.8198 8 -95.8198 9 -75.4898 10 -75.4898 11 -75.4898 12 -75.4898 13 -75.4414 14 -75.4414 15 -75.4414 16 -75.4414 17 -75.3852 18 -75.3852 19 -75.3852 20 -75.3852 21 -75.4780 22 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-0.004949 0.033912 -0.003441 10.97182 3.25900 15.83849 0.004949 0.033912 0.003441 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8818930463 eV energy without entropy= -505.8818930463 energy(sigma->0) = -505.88189305 d Force = 0.7550801E-05[-0.115E-04, 0.266E-04] d Energy = 0.3393343E-04-0.264E-04 d Force = 0.5216092E+00[ 0.522E+00, 0.522E+00] d Ewald = 0.5890188E+00-0.674E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.8046563E-02 (-0.1697701E+00) number of electron 320.0000001 magnetization augmentation part 24.4478912 magnetization free energy = -0.505889935203E+03 energy without entropy= -0.505889935203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.8072680E-03 (-0.3509849E-02) number of electron 320.0000001 magnetization augmentation part 24.4628475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9416 0.9416 free energy = -0.505890742471E+03 energy without entropy= -0.505890742471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4818091E-03 (-0.1469021E-03) number of electron 320.0000001 magnetization augmentation part 24.4640980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 1.0891 1.5893 free energy = -0.505890260662E+03 energy without entropy= -0.505890260662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1343205E-03 (-0.4902705E-04) number of electron 320.0000001 magnetization augmentation part 24.4624194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.2608 0.9344 0.9344 free energy = -0.505890126341E+03 energy without entropy= -0.505890126341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4887876E-05 (-0.8172884E-05) number of electron 320.0000001 magnetization augmentation part 24.4624194 magnetization free energy = -0.505890121453E+03 energy without entropy= -0.505890121453E+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 -39.3891 2 -39.3891 3 -39.7376 4 -39.7376 5 -95.8333 6 -95.8333 7 -95.8333 8 -95.8333 9 -75.4947 10 -75.4947 11 -75.4947 12 -75.4947 13 -75.4375 14 -75.4375 15 -75.4375 16 -75.4375 17 -75.4174 18 -75.4174 19 -75.4174 20 -75.4174 21 -75.4778 22 -75.4778 23 -75.4778 24 -75.4778 25 -75.5711 26 -75.5711 27 -75.5711 28 -75.5711 29 -75.3633 30 -75.3633 31 -75.3633 32 -75.3633 33 -75.6417 34 -75.6417 35 -75.6417 36 -75.6417 37 -75.9631 38 -75.9631 39 -75.9631 40 -75.9631 41 -75.6754 42 -75.6754 43 -75.6754 44 -75.6754 45 -75.7530 46 -75.7530 47 -75.7530 48 -75.7530 49 -39.1057 50 -39.1057 51 -39.1057 52 -39.1057 53 -39.0753 54 -39.0754 55 -39.0753 56 -39.0754 57 -38.7970 58 -38.7970 59 -38.7970 60 -38.7970 61 -38.9759 62 -38.9759 63 -38.9759 64 -38.9759 65 -39.2328 66 -39.2328 67 -39.2328 68 -39.2328 69 -39.2353 70 -39.2354 71 -39.2353 72 -39.2354 73 -39.4062 74 -39.4062 75 -39.4062 76 -39.4062 77 -39.0943 78 -39.0944 79 -39.0943 80 -39.0944 81 -39.0158 82 -39.0158 83 -39.0158 84 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4.64345 -0.032129 -0.014303 0.033884 4.02350 2.87602 16.77768 -0.032129 0.014303 0.033884 10.26911 2.87602 19.57623 0.032129 0.014303 -0.033884 8.25914 1.86410 7.19766 -0.030524 -0.013472 -0.043809 10.03497 1.86410 4.79020 0.030524 -0.013472 0.043809 2.96051 1.75090 17.02202 0.030524 0.013472 0.043809 1.18468 1.75090 19.42947 -0.030524 0.013472 -0.043809 3.11092 0.95752 7.30157 -0.017088 0.019877 -0.030227 5.03576 0.95752 4.78387 0.017088 0.019877 0.030227 8.10873 2.65748 16.91810 0.017088 -0.019877 0.030227 6.18389 2.65748 19.43581 -0.017088 -0.019877 -0.030227 1.88333 1.56095 6.47590 0.011291 -0.025698 -0.052293 6.26335 1.56095 5.60954 -0.011291 -0.025698 0.052293 -0.81111 2.05405 17.84135 -0.011291 0.025698 0.052293 4.95630 2.05405 18.61014 0.011291 0.025698 -0.052293 2.75494 2.36574 3.81930 0.008724 0.029770 -0.009388 5.39174 2.36574 8.26614 -0.008724 0.029770 0.009388 -1.68272 1.24926 20.49796 -0.008724 -0.029770 0.009388 5.82791 1.24926 15.95353 0.008724 -0.029770 -0.009388 7.89114 0.35863 3.70064 0.001274 -0.000092 -0.028480 0.25554 0.35863 8.38480 -0.001274 -0.000092 0.028480 3.32851 3.25637 20.51904 -0.001274 0.000092 0.028480 10.96411 3.25637 15.83487 0.001274 0.000092 -0.028480 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8901214532 eV energy without entropy= -505.8901214532 energy(sigma->0) = -505.89012145 d Force = 0.7597418E-02[ 0.388E-02, 0.113E-01] d Energy = 0.8228407E-02-0.631E-03 d Force = 0.7875358E+01[ 0.787E+01, 0.788E+01] d Ewald = 0.9184591E+01-0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008228 1 .order -0.008218 -0.011879 -0.004557 (g-gl).g = 0.265E-01 g.g = 0.268E-01 gl.gl = 0.440E-01 g(Force) = 0.264E-01 g(Stress)= 0.442E-03 ortho = 0.890E-03 gamma = 0.60122 trial = 0.43461 opt step = 0.70513 (harmonic = 0.70513) maximal distance =0.00562464 next E = -505.891529 (d E = -0.00964) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1379578E-02 (-0.6596142E-01) number of electron 320.0000001 magnetization augmentation part 24.4505455 magnetization free energy = -0.505891505919E+03 energy without entropy= -0.505891505919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.3863014E-03 (-0.1375838E-02) number of electron 320.0000001 magnetization augmentation part 24.4597246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 0.9467 free energy = -0.505891892220E+03 energy without entropy= -0.505891892220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1833830E-03 (-0.5362964E-04) number of electron 320.0000001 magnetization augmentation part 24.4605365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 1.0714 1.6188 free energy = -0.505891708837E+03 energy without entropy= -0.505891708837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.5369706E-04 (-0.1659034E-04) number of electron 320.0000001 magnetization augmentation part 24.4605365 magnetization free energy = -0.505891655140E+03 energy without entropy= -0.505891655140E+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 -39.3890 2 -39.3890 3 -39.7284 4 -39.7284 5 -95.8387 6 -95.8387 7 -95.8387 8 -95.8387 9 -75.4962 10 -75.4962 11 -75.4962 12 -75.4962 13 -75.4338 14 -75.4338 15 -75.4338 16 -75.4338 17 -75.4330 18 -75.4330 19 -75.4330 20 -75.4330 21 -75.4769 22 -75.4769 23 -75.4769 24 -75.4769 25 -75.5694 26 -75.5694 27 -75.5694 28 -75.5694 29 -75.3597 30 -75.3597 31 -75.3597 32 -75.3597 33 -75.6392 34 -75.6392 35 -75.6392 36 -75.6392 37 -75.9562 38 -75.9562 39 -75.9562 40 -75.9562 41 -75.6657 42 -75.6657 43 -75.6657 44 -75.6657 45 -75.7443 46 -75.7443 47 -75.7443 48 -75.7443 49 -39.1168 50 -39.1168 51 -39.1168 52 -39.1168 53 -39.0657 54 -39.0657 55 -39.0657 56 -39.0657 57 -38.7942 58 -38.7942 59 -38.7942 60 -38.7942 61 -38.9770 62 -38.9770 63 -38.9770 64 -38.9770 65 -39.2314 66 -39.2314 67 -39.2314 68 -39.2314 69 -39.2315 70 -39.2315 71 -39.2315 72 -39.2315 73 -39.4001 74 -39.4001 75 -39.4001 76 -39.4001 77 -39.0835 78 -39.0835 79 -39.0835 80 -39.0835 81 -39.0045 82 -39.0044 83 -39.0045 84 -39.0044 85 -39.2901 86 -39.2901 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----------------------------------------------------------------------------------- -0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 -2.00287 0.00000 12.18420 0.000000 -0.000000 -0.000000 4.07141 3.18628 6.04228 -0.000000 -0.012101 -0.000000 7.14138 0.42770 18.17665 0.000000 0.012101 -0.000000 8.33331 3.23388 2.91510 0.009306 -0.007489 0.089005 9.95519 3.23388 9.06980 -0.009306 -0.007489 -0.089005 2.87948 0.38010 21.30382 -0.009306 0.007489 -0.089005 1.25760 0.38010 15.14912 0.009306 0.007489 0.089005 2.25984 0.69420 3.27980 0.060855 -0.095487 -0.011350 5.88297 0.69420 8.80475 -0.060855 -0.095487 0.011350 8.95295 2.91979 20.93912 -0.060855 0.095487 0.011350 5.32982 2.91979 15.41418 0.060855 0.095487 -0.011350 9.35965 3.17283 3.99043 -0.105091 0.034339 -0.068955 8.92885 3.17283 7.99448 0.105091 0.034339 0.068955 1.85314 0.44115 20.22850 0.105091 -0.034339 0.068955 2.28394 0.44115 16.22445 -0.105091 -0.034339 -0.068955 8.98559 3.55256 1.60202 -0.003525 -0.016770 -0.019899 9.30292 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0.000091 7.88934 0.35925 3.69825 -0.000986 0.020495 -0.047908 0.25348 0.35925 8.38630 0.000986 0.020495 0.047908 3.32345 3.25473 20.52068 0.000986 -0.020495 0.047908 10.95932 3.25473 15.83262 -0.000986 -0.020495 -0.047908 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8916551402 eV energy without entropy= -505.8916551402 energy(sigma->0) = -505.89165514 d Force = 0.1009680E-02[-0.394E-03, 0.241E-02] d Energy = 0.1533687E-02-0.524E-03 d Force = 0.4897641E+01[ 0.490E+01, 0.490E+01] d Ewald = 0.5714871E+01-0.817E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5605515E-02 (-0.2242770E+00) number of electron 320.0000000 magnetization augmentation part 24.4467451 magnetization free energy = -0.505897314352E+03 energy without entropy= -0.505897314352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1241992E-02 (-0.4544115E-02) number of electron 320.0000000 magnetization augmentation part 24.4684004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 1.1616 free energy = -0.505898556344E+03 energy without entropy= -0.505898556344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7010712E-03 (-0.2305431E-03) number of electron 320.0000000 magnetization augmentation part 24.4767352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3433 1.1287 1.5580 free energy = -0.505897855272E+03 energy without entropy= -0.505897855272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1327742E-03 (-0.4277747E-04) number of electron 320.0000000 magnetization augmentation part 24.4732588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4482 2.3353 1.0046 1.0046 free energy = -0.505897722498E+03 energy without entropy= -0.505897722498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7951810E-05 (-0.8677038E-05) number of electron 320.0000000 magnetization augmentation part 24.4732588 magnetization free energy = -0.505897714546E+03 energy without entropy= -0.505897714546E+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 -39.3758 2 -39.3758 3 -39.7220 4 -39.7220 5 -95.8318 6 -95.8318 7 -95.8318 8 -95.8318 9 -75.4941 10 -75.4941 11 -75.4941 12 -75.4941 13 -75.4401 14 -75.4401 15 -75.4401 16 -75.4401 17 -75.4210 18 -75.4210 19 -75.4210 20 -75.4210 21 -75.4706 22 -75.4706 23 -75.4706 24 -75.4706 25 -75.5521 26 -75.5521 27 -75.5521 28 -75.5521 29 -75.3409 30 -75.3409 31 -75.3409 32 -75.3409 33 -75.6301 34 -75.6301 35 -75.6301 36 -75.6301 37 -75.9663 38 -75.9663 39 -75.9663 40 -75.9663 41 -75.6654 42 -75.6654 43 -75.6654 44 -75.6654 45 -75.7382 46 -75.7382 47 -75.7382 48 -75.7382 49 -39.0973 50 -39.0973 51 -39.0973 52 -39.0973 53 -39.0531 54 -39.0530 55 -39.0531 56 -39.0530 57 -38.7872 58 -38.7872 59 -38.7872 60 -38.7872 61 -38.9386 62 -38.9386 63 -38.9386 64 -38.9386 65 -39.2269 66 -39.2269 67 -39.2269 68 -39.2269 69 -39.2555 70 -39.2555 71 -39.2555 72 -39.2555 73 -39.4342 74 -39.4342 75 -39.4342 76 -39.4342 77 -39.1109 78 -39.1109 79 -39.1109 80 -39.1109 81 -39.0148 82 -39.0148 83 -39.0148 84 -39.0148 85 -39.2938 86 -39.2938 87 -39.2938 88 -39.2938 89 -39.2417 90 -39.2417 91 -39.2417 92 -39.2417 93 -39.2174 94 -39.2174 95 -39.2174 96 -39.2174 E-fermi : -1.4066 XC(G=0): -8.1614 alpha+bet : -6.5359 Fermi energy: -1.4066307157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1601 2.00000 2 -24.1592 2.00000 3 -24.1583 2.00000 4 -24.1574 2.00000 5 -20.7919 2.00000 6 -20.7878 2.00000 7 -20.6054 2.00000 8 -20.5890 2.00000 9 -20.4972 2.00000 10 -20.4871 2.00000 11 -20.3870 2.00000 12 -20.3773 2.00000 13 -20.3745 2.00000 14 -20.3594 2.00000 15 -20.3240 2.00000 16 -20.2933 2.00000 17 -20.2756 2.00000 18 -20.2690 2.00000 19 -20.2628 2.00000 20 -20.2505 2.00000 21 -20.2139 2.00000 22 -20.2119 2.00000 23 -20.2064 2.00000 24 -20.2004 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----------------------------------------------------------------------------------------------- 0.267E-10 0.526E-10 -.386E-10 -.128E-12 0.711E-13 0.639E-13 0.265E-13 0.355E-14 -.142E-13 0.512E-11 0.906E-12 -.864E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 -2.00541 0.00000 12.18552 -0.000000 0.000000 -0.000000 4.06725 3.18619 6.04140 -0.000000 -0.036521 -0.000000 7.13180 0.42528 18.17555 -0.000000 0.036521 -0.000000 8.32848 3.23210 2.91306 0.004850 -0.015073 -0.021463 9.94594 3.23210 9.06701 -0.004850 -0.015073 0.021463 2.87058 0.37937 21.30389 -0.004850 0.015073 0.021463 1.25311 0.37937 15.14993 0.004850 0.015073 -0.021463 2.25749 0.69182 3.27832 0.020981 -0.015038 -0.005166 5.87702 0.69182 8.80448 -0.020981 -0.015038 0.005166 8.94157 2.91965 20.93863 -0.020981 0.015038 0.005166 5.32204 2.91965 15.41247 0.020981 0.015038 -0.005166 9.35116 3.17094 3.98855 -0.023162 0.040463 -0.014889 8.92326 3.17094 7.99153 0.023162 0.040463 0.014889 1.84789 0.44053 20.22840 0.023162 -0.040463 0.014889 2.27580 0.44053 16.22542 -0.023162 -0.040463 -0.014889 8.98146 3.55034 1.59799 -0.034527 -0.034454 0.062099 9.29296 3.55034 10.38208 0.034527 -0.034454 -0.062099 2.21759 0.06113 22.61896 0.034527 0.034454 -0.062099 1.90610 0.06113 13.83486 -0.034527 0.034454 0.062099 7.63228 1.91294 2.78819 0.020258 0.021300 -0.004758 10.64214 1.91294 9.19188 -0.020258 0.021300 0.004758 3.56678 1.69853 21.42876 -0.020258 -0.021300 0.004758 0.55691 1.69853 15.02506 0.020258 -0.021300 -0.004758 10.85701 1.58081 1.03152 -0.027475 0.013033 0.009285 7.41741 1.58081 10.94856 0.027475 0.013033 -0.009285 0.34205 2.03066 23.18543 0.027475 -0.013033 -0.009285 3.78164 2.03066 13.26839 -0.027475 -0.013033 0.009285 5.17590 2.35213 1.59855 0.036770 0.017401 0.012886 2.95861 2.35213 10.48424 -0.036770 0.017401 -0.012886 6.02316 1.25934 22.61840 -0.036770 -0.017401 -0.012886 8.24045 1.25934 13.73271 0.036770 -0.017401 0.012886 8.14542 0.37831 0.43999 0.081714 0.002516 0.019916 -0.01092 0.37831 11.64280 -0.081714 0.002516 -0.019916 -2.01632 -0.37831 23.82831 -0.081714 -0.002516 -0.019916 6.14001 -0.37831 12.62551 0.081714 -0.002516 0.019916 7.81607 1.07508 6.75734 0.022867 -0.004380 -0.031594 10.45835 1.07508 5.22273 -0.022867 -0.004380 0.031594 3.38299 2.53639 17.45961 -0.022867 0.004380 0.031594 0.74070 2.53639 18.99422 0.022867 0.004380 -0.031594 2.77140 1.76010 6.82708 -0.018464 0.030024 -0.024970 5.36311 1.76010 5.25572 0.018464 0.030024 0.024970 8.42766 1.85137 17.38987 0.018464 -0.030024 0.024970 5.83594 1.85137 18.96123 -0.018464 -0.030024 -0.024970 13.02524 3.18907 4.23738 0.019962 0.009104 0.021469 5.24918 3.18907 7.74269 -0.019962 0.009104 -0.021469 -1.82619 0.42240 19.97957 -0.019962 -0.009104 -0.021469 5.94987 0.42240 16.47425 0.019962 -0.009104 0.021469 1.26052 1.35642 1.92677 0.018346 -0.008861 0.010867 6.87399 1.35642 10.15602 -0.018346 -0.008861 -0.010867 -0.20138 2.25505 22.39289 -0.018346 0.008861 -0.010867 4.32507 2.25505 14.06093 0.018346 0.008861 0.010867 10.25351 2.32533 1.27370 -0.034973 0.014764 -0.005792 8.02092 2.32533 10.70637 0.034973 0.014764 0.005792 0.94555 1.28614 22.94324 0.034973 -0.014764 0.005792 3.17814 1.28614 13.51058 -0.034973 -0.014764 -0.005792 4.67155 1.50039 1.59382 -0.029941 -0.026389 -0.021889 3.46296 1.50039 10.48898 0.029941 -0.026389 0.021889 6.52751 2.11108 22.62313 0.029941 0.026389 0.021889 7.73609 2.11108 13.72797 -0.029941 0.026389 -0.021889 5.98584 2.19537 2.13958 -0.007213 -0.006272 -0.037780 2.14866 2.19537 9.94321 0.007213 -0.006272 0.037780 5.21321 1.41610 22.07737 0.007213 0.006272 0.037780 9.05039 1.41610 14.27373 -0.007213 0.006272 -0.037780 7.87453 0.96930 1.17804 0.004436 -0.035496 -0.032339 0.25998 0.96930 10.90475 -0.004436 -0.035496 0.032339 3.32453 2.64217 23.03891 -0.004436 0.035496 0.032339 10.93908 2.64217 13.31220 0.004436 0.035496 -0.032339 7.38095 0.22816 -0.15434 -0.070438 0.015128 -0.028536 0.75356 0.22816 12.23713 0.070438 0.015128 0.028536 7.82893 3.38331 0.00026 0.070438 -0.015128 0.028536 10.44550 3.38331 11.97981 -0.070438 -0.015128 -0.028536 7.18601 0.73843 7.44030 -0.007710 -0.052429 0.048184 0.94849 0.73843 4.64250 0.007710 -0.052429 -0.048184 4.01304 2.87304 16.77665 0.007710 0.052429 -0.048184 10.25056 2.87304 19.57445 -0.007710 0.052429 0.048184 8.24661 1.86538 7.19270 -0.000601 0.004222 0.002027 10.02781 1.86538 4.78737 0.000601 0.004222 -0.002027 2.95244 1.74609 17.02424 0.000601 -0.004222 -0.002027 1.17125 1.74609 19.42958 -0.000601 -0.004222 0.002027 3.10351 0.95591 7.30094 -0.004306 -0.003672 -0.015023 5.03100 0.95591 4.78185 0.004306 -0.003672 0.015023 8.09555 2.65556 16.91601 0.004306 0.003672 0.015023 6.16806 2.65556 19.43510 -0.004306 0.003672 -0.015023 1.87922 1.55570 6.46985 0.010285 -0.023959 -0.040945 6.25528 1.55570 5.61294 -0.010285 -0.023959 0.040945 -0.82008 2.05577 17.84982 -0.010285 0.023959 0.040945 4.94377 2.05577 18.60401 0.010285 0.023959 -0.040945 2.75164 2.36390 3.81619 0.006784 0.026687 -0.016518 5.38286 2.36390 8.26660 -0.006784 0.026687 0.016518 -1.69250 1.24757 20.50348 -0.006784 -0.026687 0.016518 5.81619 1.24757 15.95035 0.006784 -0.026687 -0.016518 7.88415 0.36054 3.69346 0.002279 0.005303 -0.030724 0.25035 0.36054 8.38933 -0.002279 0.005303 0.030724 3.31490 3.25093 20.52349 -0.002279 -0.005303 0.030724 10.94870 3.25093 15.82762 0.002279 -0.005303 -0.030724 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8977145465 eV energy without entropy= -505.8977145465 energy(sigma->0) = -505.89771455 d Force = 0.5401863E-02[ 0.116E-02, 0.964E-02] d Energy = 0.6059406E-02-0.658E-03 d Force =-0.2227087E+01[-0.223E+01,-0.223E+01] d Ewald = 0.1074924E+01-0.330E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006059 1 .order -0.005963 -0.011218 -0.000708 (g-gl).g = 0.219E-01 g.g = 0.227E-01 gl.gl = 0.268E-01 g(Force) = 0.211E-01 g(Stress)= 0.157E-02 ortho = 0.610E-03 gamma = 0.81804 trial = 0.48341 opt step = 0.51597 (harmonic = 0.51597) maximal distance =0.00572345 next E = -505.897642 (d E = -0.00599) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1991098E-04 (-0.1046291E-02) number of electron 320.0000000 magnetization augmentation part 24.4728325 magnetization free energy = -0.505897742409E+03 energy without entropy= -0.505897742409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.8562591E-05 (-0.2188394E-04) number of electron 320.0000000 magnetization augmentation part 24.4728325 magnetization free energy = -0.505897750972E+03 energy without entropy= -0.505897750972E+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 -39.3740 2 -39.3740 3 -39.7225 4 -39.7225 5 -95.8297 6 -95.8297 7 -95.8297 8 -95.8297 9 -75.4928 10 -75.4928 11 -75.4928 12 -75.4928 13 -75.4393 14 -75.4393 15 -75.4393 16 -75.4393 17 -75.4190 18 -75.4190 19 -75.4190 20 -75.4190 21 -75.4689 22 -75.4689 23 -75.4689 24 -75.4689 25 -75.5502 26 -75.5502 27 -75.5502 28 -75.5502 29 -75.3394 30 -75.3394 31 -75.3394 32 -75.3394 33 -75.6286 34 -75.6286 35 -75.6286 36 -75.6286 37 -75.9662 38 -75.9662 39 -75.9662 40 -75.9662 41 -75.6654 42 -75.6654 43 -75.6654 44 -75.6654 45 -75.7378 46 -75.7378 47 -75.7378 48 -75.7378 49 -39.0954 50 -39.0954 51 -39.0954 52 -39.0954 53 -39.0527 54 -39.0527 55 -39.0527 56 -39.0527 57 -38.7873 58 -38.7873 59 -38.7873 60 -38.7873 61 -38.9354 62 -38.9354 63 -38.9354 64 -38.9354 65 -39.2250 66 -39.2250 67 -39.2250 68 -39.2250 69 -39.2584 70 -39.2584 71 -39.2584 72 -39.2584 73 -39.4374 74 -39.4374 75 -39.4374 76 -39.4374 77 -39.1136 78 -39.1136 79 -39.1136 80 -39.1136 81 -39.0164 82 -39.0164 83 -39.0164 84 -39.0164 85 -39.2950 86 -39.2950 87 -39.2950 88 -39.2950 89 -39.2425 90 -39.2426 91 -39.2425 92 -39.2426 93 -39.2172 94 -39.2172 95 -39.2172 96 -39.2172 E-fermi : -1.4056 XC(G=0): -8.1617 alpha+bet : -6.5364 Fermi energy: -1.4056304026 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1600 2.00000 2 -24.1590 2.00000 3 -24.1582 2.00000 4 -24.1572 2.00000 5 -20.7932 2.00000 6 -20.7892 2.00000 7 -20.6068 2.00000 8 -20.5908 2.00000 9 -20.4966 2.00000 10 -20.4870 2.00000 11 -20.3870 2.00000 12 -20.3775 2.00000 13 -20.3745 2.00000 14 -20.3597 2.00000 15 -20.3239 2.00000 16 -20.2926 2.00000 17 -20.2762 2.00000 18 -20.2687 2.00000 19 -20.2633 2.00000 20 -20.2512 2.00000 21 -20.2130 2.00000 22 -20.2112 2.00000 23 -20.2057 2.00000 24 -20.2000 2.00000 25 -20.1136 2.00000 26 -20.0967 2.00000 27 -20.0318 2.00000 28 -20.0256 2.00000 29 -19.9270 2.00000 30 -19.9255 2.00000 31 -19.9215 2.00000 32 -19.9193 2.00000 33 -19.8683 2.00000 34 -19.8682 2.00000 35 -19.8641 2.00000 36 -19.8629 2.00000 37 -19.8064 2.00000 38 -19.7914 2.00000 39 -19.7821 2.00000 40 -19.7693 2.00000 41 -10.0939 2.00000 42 -10.0604 2.00000 43 -10.0459 2.00000 44 -10.0105 2.00000 45 -8.8890 2.00000 46 -8.8795 2.00000 47 -8.7829 2.00000 48 -8.7754 2.00000 49 -8.7387 2.00000 50 -8.7291 2.00000 51 -8.6795 2.00000 52 -8.6617 2.00000 53 -8.5460 2.00000 54 -8.5417 2.00000 55 -8.5267 2.00000 56 -8.5132 2.00000 57 -8.4795 2.00000 58 -8.4777 2.00000 59 -8.3932 2.00000 60 -8.3536 2.00000 61 -8.2318 2.00000 62 -8.2290 2.00000 63 -8.2274 2.00000 64 -8.1962 2.00000 65 -8.0640 2.00000 66 -8.0601 2.00000 67 -8.0140 2.00000 68 -8.0011 2.00000 69 -7.3337 2.00000 70 -7.3156 2.00000 71 -7.2967 2.00000 72 -7.2888 2.00000 73 -7.1372 2.00000 74 -7.0748 2.00000 75 -6.9783 2.00000 76 -6.8948 2.00000 77 -6.7757 2.00000 78 -6.7578 2.00000 79 -6.6461 2.00000 80 -6.6398 2.00000 81 -6.2065 2.00000 82 -6.1962 2.00000 83 -6.1554 2.00000 84 -6.1503 2.00000 85 -5.6589 2.00000 86 -5.6433 2.00000 87 -5.5079 2.00000 88 -5.4878 2.00000 89 -5.2921 2.00000 90 -5.2900 2.00000 91 -5.1385 2.00000 92 -5.0755 2.00000 93 -5.0635 2.00000 94 -5.0207 2.00000 95 -4.9596 2.00000 96 -4.9030 2.00000 97 -4.8970 2.00000 98 -4.8965 2.00000 99 -4.8743 2.00000 100 -4.7864 2.00000 101 -4.7138 2.00000 102 -4.7023 2.00000 103 -4.5791 2.00000 104 -4.5642 2.00000 105 -3.9725 2.00000 106 -3.9502 2.00000 107 -3.9219 2.00000 108 -3.9183 2.00000 109 -3.8936 2.00000 110 -3.8824 2.00000 111 -3.8656 2.00000 112 -3.8446 2.00000 113 -3.7670 2.00000 114 -3.7547 2.00000 115 -3.6847 2.00000 116 -3.6366 2.00000 117 -3.5761 2.00000 118 -3.5643 2.00000 119 -3.5622 2.00000 120 -3.5620 2.00000 121 -3.5270 2.00000 122 -3.5176 2.00000 123 -3.5128 2.00000 124 -3.5074 2.00000 125 -3.3382 2.00000 126 -3.3301 2.00000 127 -3.2787 2.00000 128 -3.2751 2.00000 129 -3.0108 2.00000 130 -3.0094 2.00000 131 -2.6552 2.00000 132 -2.6516 2.00000 133 -2.6340 2.00000 134 -2.6239 2.00000 135 -2.5950 2.00000 136 -2.5850 2.00000 137 -2.4992 2.00000 138 -2.4614 2.00000 139 -2.4347 2.00000 140 -2.4255 2.00000 141 -2.4118 2.00000 142 -2.3625 2.00000 143 -2.2780 2.00000 144 -2.2533 2.00000 145 -2.0996 2.00000 146 -2.0898 2.00000 147 -2.0090 2.00000 148 -1.9873 2.00000 149 -1.8759 2.00000 150 -1.8711 2.00000 151 -1.8683 2.00000 152 -1.8609 2.00000 153 -1.8423 2.00000 154 -1.8398 2.00000 155 -1.8350 2.00000 156 -1.8350 2.00000 157 -1.8003 2.00000 158 -1.7591 2.00000 159 -1.7128 2.00000 160 -1.6853 2.00000 161 3.5434 0.00000 162 3.9483 0.00000 163 4.0192 0.00000 164 4.8445 0.00000 165 5.3160 0.00000 166 6.0494 0.00000 167 6.4577 0.00000 168 6.6146 0.00000 169 6.6617 0.00000 170 6.8069 0.00000 171 6.8310 0.00000 172 6.9379 0.00000 173 6.9394 0.00000 174 7.0023 0.00000 175 7.0777 0.00000 176 7.0926 0.00000 177 7.1755 0.00000 178 7.2254 0.00000 179 7.3374 0.00000 180 7.5115 0.00000 181 7.5703 0.00000 182 7.6004 0.00000 183 7.6954 0.00000 184 7.6989 0.00000 185 7.8379 0.00000 186 7.8425 0.00000 187 7.8953 0.00000 188 8.0176 0.00000 189 8.1401 0.00000 190 8.1876 0.00000 191 8.2691 0.00000 192 8.2996 0.00000 193 8.3826 0.00000 194 8.4186 0.00000 195 8.6050 0.00000 196 8.6306 0.00000 197 8.6732 0.00000 198 8.7716 0.00000 199 8.7738 0.00000 200 8.8403 0.00000 201 8.8752 0.00000 202 8.9681 0.00000 203 9.0116 0.00000 204 9.1399 0.00000 205 9.1444 0.00000 206 9.1929 0.00000 207 9.2089 0.00000 208 9.2474 0.00000 209 9.4251 0.00000 210 9.4272 0.00000 211 9.4429 0.00000 212 9.4833 0.00000 213 9.6856 0.00000 214 9.8419 0.00000 215 9.8789 0.00000 216 9.8979 0.00000 217 9.9730 0.00000 218 10.0322 0.00000 219 10.0414 0.00000 220 10.1643 0.00000 221 10.1712 0.00000 222 10.2493 0.00000 223 10.2814 0.00000 224 10.3214 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1552 2.00000 2 -24.1544 2.00000 3 -24.1538 2.00000 4 -24.1528 2.00000 5 -20.7650 2.00000 6 -20.7640 2.00000 7 -20.6341 2.00000 8 -20.6274 2.00000 9 -20.4971 2.00000 10 -20.4882 2.00000 11 -20.4640 2.00000 12 -20.4310 2.00000 13 -20.4223 2.00000 14 -20.3749 2.00000 15 -20.3370 2.00000 16 -20.3238 2.00000 17 -20.2995 2.00000 18 -20.2847 2.00000 19 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3.25068 20.52367 -0.002444 -0.004557 0.029863 10.94799 3.25068 15.82728 0.002444 -0.004557 -0.029863 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.8977509718 eV energy without entropy= -505.8977509718 energy(sigma->0) = -505.89775097 d Force = 0.6528256E-04[ 0.521E-04, 0.785E-04] d Energy = 0.3642538E-04 0.289E-04 d Force =-0.1501624E+00[-0.150E+00,-0.150E+00] d Ewald = 0.7228363E-01-0.222E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2859144E-02 (-0.6895802E-01) number of electron 319.9999999 magnetization augmentation part 24.4646007 magnetization free energy = -0.505900601554E+03 energy without entropy= -0.505900601554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5036374E-03 (-0.1381607E-02) number of electron 319.9999999 magnetization augmentation part 24.4737841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 1.4158 free energy = -0.505901105191E+03 energy without entropy= -0.505901105191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1721138E-03 (-0.9760316E-04) number of electron 319.9999999 magnetization augmentation part 24.4803743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 1.0525 1.9038 free energy = -0.505900933077E+03 energy without entropy= -0.505900933077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.2200217E-04 (-0.1606504E-04) number of electron 319.9999999 magnetization augmentation part 24.4803743 magnetization free energy = -0.505900911075E+03 energy without entropy= -0.505900911075E+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 -39.3656 2 -39.3656 3 -39.7134 4 -39.7134 5 -95.8250 6 -95.8250 7 -95.8250 8 -95.8250 9 -75.4865 10 -75.4865 11 -75.4865 12 -75.4865 13 -75.4353 14 -75.4353 15 -75.4353 16 -75.4353 17 -75.4265 18 -75.4265 19 -75.4265 20 -75.4265 21 -75.4647 22 -75.4647 23 -75.4647 24 -75.4647 25 -75.5422 26 -75.5422 27 -75.5422 28 -75.5422 29 -75.3331 30 -75.3331 31 -75.3331 32 -75.3331 33 -75.6276 34 -75.6276 35 -75.6276 36 -75.6276 37 -75.9636 38 -75.9636 39 -75.9636 40 -75.9636 41 -75.6629 42 -75.6629 43 -75.6629 44 -75.6629 45 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0.42156 19.98141 -0.007413 -0.039646 0.017442 5.94757 0.42156 16.47438 0.007413 -0.039646 -0.017442 1.26070 1.35652 1.92767 -0.012836 0.003937 -0.023811 6.87002 1.35652 10.15541 0.012836 0.003937 0.023811 -0.20328 2.25381 22.39340 0.012836 -0.003937 0.023811 4.32342 2.25381 14.06239 -0.012836 -0.003937 -0.023811 10.24719 2.32525 1.27392 -0.032911 0.017300 0.000560 8.01955 2.32525 10.70589 0.032911 0.017300 -0.000560 0.94625 1.28507 22.94388 0.032911 -0.017300 -0.000560 3.17389 1.28507 13.51191 -0.032911 -0.017300 0.000560 4.66816 1.49901 1.59297 0.002931 0.020493 -0.019753 3.46257 1.49901 10.49011 -0.002931 0.020493 0.019753 6.52528 2.11132 22.62482 -0.002931 -0.020493 0.019753 7.73088 2.11132 13.72769 0.002931 -0.020493 -0.019753 5.98433 2.19289 2.13826 0.006040 -0.007625 -0.026471 2.14640 2.19289 9.94482 -0.006040 -0.007625 0.026471 5.20912 1.41744 22.07954 -0.006040 0.007625 0.026471 9.04704 1.41744 14.27298 0.006040 0.007625 -0.026471 7.87164 0.96708 1.17735 -0.002127 -0.006888 0.003115 0.25909 0.96708 10.90573 0.002127 -0.006888 -0.003115 3.32180 2.64324 23.04045 0.002127 0.006888 -0.003115 10.93436 2.64324 13.31207 -0.002127 0.006888 0.003115 7.37567 0.22918 -0.15556 0.011051 0.025220 0.024090 0.75506 0.22918 12.23865 -0.011051 0.025220 -0.024090 7.82836 3.38115 0.00066 -0.011051 -0.025220 -0.024090 10.43838 3.38115 11.97915 0.011051 -0.025220 0.024090 7.18246 0.73687 7.44181 0.021309 -0.039062 0.028827 0.94827 0.73687 4.64127 -0.021309 -0.039062 -0.028827 4.01098 2.87346 16.77599 -0.021309 0.039062 -0.028827 10.24518 2.87346 19.57652 0.021309 0.039062 0.028827 8.24199 1.86585 7.19202 0.009959 0.009223 0.016376 10.02475 1.86585 4.78779 -0.009959 0.009223 -0.016376 2.95145 1.74448 17.02577 -0.009959 -0.009223 -0.016376 1.16869 1.74448 19.43001 0.009959 -0.009223 0.016376 3.10127 0.95538 7.30072 -0.006202 0.015121 -0.021736 5.02946 0.95538 4.78236 0.006202 0.015121 0.021736 8.09218 2.65495 16.91707 0.006202 -0.015121 0.021736 6.16398 2.65495 19.43544 -0.006202 -0.015121 -0.021736 1.87866 1.55324 6.46692 -0.003130 -0.021666 -0.043095 6.25206 1.55324 5.61616 0.003130 -0.021666 0.043095 -0.82124 2.05709 17.85414 0.003130 0.021666 0.043095 4.94138 2.05709 18.60164 -0.003130 0.021666 -0.043095 2.75082 2.36418 3.81511 0.007546 0.019106 -0.011750 5.37990 2.36418 8.26797 -0.007546 0.019106 0.011750 -1.69339 1.24614 20.50596 -0.007546 -0.019106 0.011750 5.81354 1.24614 15.94982 0.007546 -0.019106 -0.011750 7.88123 0.36141 3.69106 0.008550 -0.021124 0.003721 0.24950 0.36141 8.39202 -0.008550 -0.021124 -0.003721 3.31221 3.24892 20.52674 -0.008550 0.021124 -0.003721 10.94395 3.24892 15.82577 0.008550 0.021124 0.003721 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9009110751 eV energy without entropy= -505.9009110751 energy(sigma->0) = -505.90091108 d Force = 0.3310757E-02[ 0.102E-02, 0.560E-02] d Energy = 0.3160103E-02 0.151E-03 d Force =-0.3075582E+01[-0.308E+01,-0.307E+01] d Ewald =-0.1300252E+01-0.178E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003160 1 .order -0.003158 -0.005568 -0.000747 (g-gl).g = 0.113E-01 g.g = 0.110E-01 gl.gl = 0.227E-01 g(Force) = 0.106E-01 g(Stress)= 0.327E-03 ortho = 0.802E-03 gamma = 0.49897 trial = 0.48992 opt step = 0.56587 (harmonic = 0.56587) maximal distance =0.00340773 next E = -505.900967 (d E = -0.00322) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.4223400E-04 (-0.1656736E-02) number of electron 319.9999999 magnetization augmentation part 24.4762577 magnetization free energy = -0.505900975311E+03 energy without entropy= -0.505900975311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.1318533E-04 (-0.3265662E-04) number of electron 319.9999999 magnetization augmentation part 24.4762577 magnetization free energy = -0.505900988497E+03 energy without entropy= -0.505900988497E+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 -39.3646 2 -39.3646 3 -39.7118 4 -39.7118 5 -95.8253 6 -95.8253 7 -95.8253 8 -95.8253 9 -75.4845 10 -75.4845 11 -75.4845 12 -75.4845 13 -75.4344 14 -75.4344 15 -75.4344 16 -75.4344 17 -75.4289 18 -75.4289 19 -75.4289 20 -75.4289 21 -75.4638 22 -75.4638 23 -75.4638 24 -75.4638 25 -75.5395 26 -75.5395 27 -75.5395 28 -75.5395 29 -75.3316 30 -75.3316 31 -75.3316 32 -75.3316 33 -75.6279 34 -75.6279 35 -75.6279 36 -75.6279 37 -75.9620 38 -75.9620 39 -75.9620 40 -75.9620 41 -75.6624 42 -75.6624 43 -75.6624 44 -75.6624 45 -75.7314 46 -75.7314 47 -75.7314 48 -75.7314 49 -39.0721 50 -39.0721 51 -39.0721 52 -39.0721 53 -39.0468 54 -39.0468 55 -39.0468 56 -39.0468 57 -38.7643 58 -38.7643 59 -38.7643 60 -38.7643 61 -38.9366 62 -38.9366 63 -38.9366 64 -38.9366 65 -39.2394 66 -39.2394 67 -39.2394 68 -39.2394 69 -39.2244 70 -39.2244 71 -39.2244 72 -39.2244 73 -39.4199 74 -39.4199 75 -39.4199 76 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-.151E-13 0.424E-11 -.136E-11 0.204E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -2.00525 0.00000 12.18647 0.000000 0.000000 -0.000000 4.06511 3.18539 6.04157 -0.000000 -0.039452 -0.000000 7.12760 0.42478 18.17638 0.000000 0.039452 -0.000000 8.32531 3.23083 2.91215 -0.031422 -0.013301 0.020158 9.94039 3.23083 9.06767 0.031422 -0.013301 -0.020158 2.86741 0.37935 21.30580 0.031422 0.013301 -0.020158 1.25232 0.37935 15.15028 -0.031422 0.013301 0.020158 2.25673 0.69009 3.27765 -0.024034 0.047144 -0.002577 5.87349 0.69009 8.80549 0.024034 0.047144 0.002577 8.93598 2.92008 20.94030 0.024034 -0.047144 0.002577 5.31922 2.92008 15.41246 -0.024034 -0.047144 -0.002577 9.34510 3.17112 3.98847 0.039898 0.033642 0.023868 8.92060 3.17112 7.99135 -0.039898 0.033642 -0.023868 1.84762 0.43906 20.22948 -0.039898 -0.033642 -0.023868 2.27211 0.43906 16.22660 0.039898 -0.033642 0.023868 8.97743 3.54828 1.59844 0.001053 -0.013137 -0.003353 9.28827 3.54828 10.38138 -0.001053 -0.013137 0.003353 2.21529 0.06189 22.61951 -0.001053 0.013137 0.003353 1.90445 0.06189 13.83657 0.001053 0.013137 -0.003353 7.62916 1.91337 2.78854 -0.001067 -0.050649 -0.018354 10.63654 1.91337 9.19128 0.001067 -0.050649 0.018354 3.56356 1.69680 21.42941 0.001067 0.050649 0.018354 0.55618 1.69680 15.02667 -0.001067 0.050649 -0.018354 10.85026 1.58117 1.03213 0.013305 -0.011162 0.038205 7.41544 1.58117 10.94769 -0.013305 -0.011162 -0.038205 0.34246 2.02900 23.18582 -0.013305 0.011162 -0.038205 3.77727 2.02900 13.27026 0.013305 0.011162 0.038205 5.17437 2.35097 1.59815 -0.021240 -0.033676 -0.002981 2.95585 2.35097 10.48499 0.021240 -0.033676 0.002981 6.01834 1.25921 22.61980 0.021240 0.033676 0.002981 8.23686 1.25921 13.73296 -0.021240 0.033676 -0.002981 8.14283 0.37905 0.43847 -0.012784 -0.043473 -0.082822 -0.01260 0.37905 11.64467 0.012784 -0.043473 0.082822 -2.01785 -0.37905 23.83114 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0.032445 7.18198 0.73663 7.44206 0.025889 -0.036988 0.025531 0.94825 0.73663 4.64109 -0.025889 -0.036988 -0.025531 4.01074 2.87355 16.77589 -0.025889 0.036988 -0.025531 10.24447 2.87355 19.57686 0.025889 0.036988 0.025531 8.24137 1.86592 7.19195 0.011526 0.009823 0.018311 10.02433 1.86592 4.78787 -0.011526 0.009823 -0.018311 2.95135 1.74426 17.02600 -0.011526 -0.009823 -0.018311 1.16838 1.74426 19.43008 0.011526 -0.009823 0.018311 3.10097 0.95531 7.30070 -0.006607 0.017931 -0.022813 5.02925 0.95531 4.78244 0.006607 0.017931 0.022813 8.09174 2.65487 16.91725 0.006607 -0.017931 0.022813 6.16346 2.65487 19.43551 -0.006607 -0.017931 -0.022813 1.87860 1.55289 6.46651 -0.005244 -0.021295 -0.043542 6.25162 1.55289 5.61663 0.005244 -0.021295 0.043542 -0.82136 2.05728 17.85476 0.005244 0.021295 0.043542 4.94109 2.05728 18.60132 -0.005244 0.021295 -0.043542 2.75072 2.36423 3.81496 0.007680 0.017568 -0.011308 5.37951 2.36423 8.26818 -0.007680 0.017568 0.011308 -1.69347 1.24594 20.50632 -0.007680 -0.017568 0.011308 5.81321 1.24594 15.94977 0.007680 -0.017568 -0.011308 7.88083 0.36153 3.69073 0.009547 -0.024605 0.008571 0.24940 0.36153 8.39241 -0.009547 -0.024605 -0.008571 3.31189 3.24865 20.52722 -0.009547 0.024605 -0.008571 10.94332 3.24865 15.82554 0.009547 0.024605 0.008571 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9009884966 eV energy without entropy= -505.9009884966 energy(sigma->0) = -505.90098850 d Force = 0.1127873E-03[ 0.676E-04, 0.158E-03] d Energy = 0.7742150E-04 0.354E-04 d Force =-0.4778032E+00[-0.478E+00,-0.478E+00] d Ewald =-0.2025419E+00-0.275E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2533256E-02 (-0.6811728E-01) number of electron 319.9999999 magnetization augmentation part 24.4721857 magnetization free energy = -0.505903508568E+03 energy without entropy= -0.505903508568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.9640956E-03 (-0.1249594E-02) number of electron 319.9999999 magnetization augmentation part 24.4758938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0533 1.0533 free energy = -0.505904472663E+03 energy without entropy= -0.505904472663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1301936E-03 (-0.2412548E-04) number of electron 319.9999999 magnetization augmentation part 24.4769791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 1.0468 1.9588 free energy = -0.505904342470E+03 energy without entropy= -0.505904342470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.2874415E-04 (-0.1625273E-04) number of electron 319.9999999 magnetization augmentation part 24.4769791 magnetization free energy = -0.505904313725E+03 energy without entropy= -0.505904313725E+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 -39.3634 2 -39.3634 3 -39.7047 4 -39.7047 5 -95.8261 6 -95.8261 7 -95.8261 8 -95.8261 9 -75.4835 10 -75.4835 11 -75.4835 12 -75.4835 13 -75.4318 14 -75.4318 15 -75.4318 16 -75.4318 17 -75.4315 18 -75.4315 19 -75.4315 20 -75.4315 21 -75.4685 22 -75.4685 23 -75.4685 24 -75.4685 25 -75.5353 26 -75.5353 27 -75.5353 28 -75.5353 29 -75.3331 30 -75.3331 31 -75.3331 32 -75.3331 33 -75.6325 34 -75.6325 35 -75.6325 36 -75.6325 37 -75.9567 38 -75.9567 39 -75.9567 40 -75.9567 41 -75.6602 42 -75.6602 43 -75.6602 44 -75.6602 45 -75.7296 46 -75.7296 47 -75.7296 48 -75.7296 49 -39.0764 50 -39.0764 51 -39.0764 52 -39.0764 53 -39.0293 54 -39.0293 55 -39.0293 56 -39.0293 57 -38.7692 58 -38.7692 59 -38.7692 60 -38.7692 61 -38.9381 62 -38.9381 63 -38.9381 64 -38.9381 65 -39.2280 66 -39.2280 67 -39.2280 68 -39.2280 69 -39.2358 70 -39.2358 71 -39.2358 72 -39.2358 73 -39.4055 74 -39.4055 75 -39.4055 76 -39.4055 77 -39.0984 78 -39.0985 79 -39.0984 80 -39.0985 81 -39.0023 82 -39.0023 83 -39.0023 84 -39.0023 85 -39.2894 86 -39.2894 87 -39.2894 88 -39.2894 89 -39.2317 90 -39.2318 91 -39.2317 92 -39.2318 93 -39.2027 94 -39.2027 95 -39.2027 96 -39.2027 E-fermi : -1.4142 XC(G=0): -8.1650 alpha+bet : -6.5418 Fermi energy: -1.4142302625 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1815 2.00000 2 -24.1806 2.00000 3 -24.1797 2.00000 4 -24.1788 2.00000 5 -20.7792 2.00000 6 -20.7748 2.00000 7 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2.00000 160 -1.6836 2.00000 161 3.5517 0.00000 162 3.9581 0.00000 163 4.0262 0.00000 164 4.8574 0.00000 165 5.3157 0.00000 166 6.0495 0.00000 167 6.4635 0.00000 168 6.6248 0.00000 169 6.6688 0.00000 170 6.8252 0.00000 171 6.8463 0.00000 172 6.9505 0.00000 173 6.9524 0.00000 174 7.0145 0.00000 175 7.0933 0.00000 176 7.1040 0.00000 177 7.1906 0.00000 178 7.2532 0.00000 179 7.3581 0.00000 180 7.5309 0.00000 181 7.6005 0.00000 182 7.6188 0.00000 183 7.7216 0.00000 184 7.7232 0.00000 185 7.8501 0.00000 186 7.8599 0.00000 187 7.9063 0.00000 188 8.0216 0.00000 189 8.1431 0.00000 190 8.2041 0.00000 191 8.2812 0.00000 192 8.3034 0.00000 193 8.3934 0.00000 194 8.4315 0.00000 195 8.6173 0.00000 196 8.6360 0.00000 197 8.6835 0.00000 198 8.7690 0.00000 199 8.7851 0.00000 200 8.8507 0.00000 201 8.8931 0.00000 202 8.9772 0.00000 203 9.0138 0.00000 204 9.1446 0.00000 205 9.1561 0.00000 206 9.1986 0.00000 207 9.2176 0.00000 208 9.2519 0.00000 209 9.4301 0.00000 210 9.4313 0.00000 211 9.4506 0.00000 212 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0.022465 8.09088 2.65453 16.92053 0.004153 -0.024268 0.022465 6.16193 2.65453 19.43716 -0.004153 -0.024268 -0.022465 1.87860 1.55088 6.46394 0.003449 -0.014263 -0.038433 6.24993 1.55088 5.62097 -0.003449 -0.014263 0.038433 -0.82073 2.05919 17.86032 -0.003449 0.014263 0.038433 4.94074 2.05919 18.60033 0.003449 0.014263 -0.038433 2.75065 2.36538 3.81438 0.010913 0.033864 0.006571 5.37789 2.36538 8.27053 -0.010913 0.033864 -0.006571 -1.69277 1.24469 20.50988 -0.010913 -0.033864 -0.006571 5.81279 1.24469 15.95077 0.010913 -0.033864 0.006571 7.87935 0.36163 3.69006 0.009682 0.006648 -0.003215 0.24919 0.36163 8.39485 -0.009682 0.006648 0.003215 3.31132 3.24845 20.53124 -0.009682 -0.006648 0.003215 10.94148 3.24845 15.82645 0.009682 -0.006648 -0.003215 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9043137255 eV energy without entropy= -505.9043137255 energy(sigma->0) = -505.90431373 d Force = 0.3263538E-02[ 0.201E-02, 0.452E-02] d Energy = 0.3325229E-02-0.617E-04 d Force = 0.5654495E+00[ 0.569E+00, 0.562E+00] d Ewald = 0.1218026E+01-0.653E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003325 1 .order -0.003271 -0.004539 -0.002002 (g-gl).g = 0.854E-02 g.g = 0.864E-02 gl.gl = 0.110E-01 g(Force) = 0.826E-02 g(Stress)= 0.388E-03 ortho = 0.440E-03 gamma = 0.77861 trial = 0.50511 opt step = 0.90378 (harmonic = 0.90378) maximal distance =0.00613617 next E = -505.905049 (d E = -0.00406) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3835926E-03 (-0.4255607E-01) number of electron 319.9999998 magnetization augmentation part 24.4717113 magnetization free energy = -0.505904726062E+03 energy without entropy= -0.505904726062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.6165736E-03 (-0.7906195E-03) number of electron 319.9999998 magnetization augmentation part 24.4747409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 1.0572 free energy = -0.505905342636E+03 energy without entropy= -0.505905342636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.7665866E-04 (-0.1462656E-04) number of electron 319.9999998 magnetization augmentation part 24.4747409 magnetization free energy = -0.505905265977E+03 energy without entropy= -0.505905265977E+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 -39.3627 2 -39.3627 3 -39.7000 4 -39.7000 5 -95.8255 6 -95.8255 7 -95.8255 8 -95.8255 9 -75.4814 10 -75.4814 11 -75.4814 12 -75.4814 13 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20.53442 -0.009799 -0.030937 0.012214 10.94004 3.24829 15.82716 0.009799 -0.030937 -0.012214 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9052659772 eV energy without entropy= -505.9052659772 energy(sigma->0) = -505.90526598 d Force = 0.9121907E-03[ 0.240E-03, 0.158E-02] d Energy = 0.9522517E-03-0.401E-04 d Force = 0.4513259E+00[ 0.454E+00, 0.449E+00] d Ewald = 0.9664044E+00-0.515E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2083573E-02 (-0.2606761E-01) number of electron 319.9999998 magnetization augmentation part 24.4755433 magnetization free energy = -0.505907426209E+03 energy without entropy= -0.505907426209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3817085E-03 (-0.4822455E-03) number of electron 319.9999998 magnetization augmentation part 24.4762827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0100 1.0100 free energy = -0.505907807917E+03 energy without entropy= -0.505907807917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4316701E-04 (-0.9800146E-05) number of electron 319.9999998 magnetization augmentation part 24.4762827 magnetization free energy = -0.505907764750E+03 energy without entropy= -0.505907764750E+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 -39.3636 2 -39.3636 3 -39.6993 4 -39.6993 5 -95.8265 6 -95.8264 7 -95.8265 8 -95.8264 9 -75.4840 10 -75.4840 11 -75.4840 12 -75.4840 13 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0.000000 -2.00250 0.00000 12.19015 0.000000 -0.000000 0.000000 4.06329 3.18316 6.04401 0.000000 -0.017150 0.000000 7.12533 0.42696 18.18310 -0.000000 0.017150 0.000000 8.31952 3.23001 2.91490 -0.000850 0.019841 0.040085 9.93613 3.23001 9.07101 0.000850 0.019841 -0.040085 2.86910 0.38011 21.31222 0.000850 -0.019841 -0.040085 1.25248 0.38011 15.15611 -0.000850 -0.019841 0.040085 2.25475 0.69089 3.27764 -0.025653 0.018059 -0.004743 5.87183 0.69089 8.81039 0.025653 0.018059 0.004743 8.93387 2.91923 20.94948 0.025653 -0.018059 0.004743 5.31679 2.91923 15.41673 -0.025653 -0.018059 -0.004743 9.33956 3.17521 3.99256 0.009355 -0.002528 -0.001264 8.91610 3.17521 7.99335 -0.009355 -0.002528 0.001264 1.84906 0.43490 20.23456 -0.009355 0.002528 0.001264 2.27252 0.43490 16.23377 0.009355 0.002528 -0.001264 8.97204 3.54606 1.60113 0.008609 -0.007454 -0.014212 9.28361 3.54606 10.38478 -0.008609 -0.007454 0.014212 2.21658 0.06406 22.62599 -0.008609 0.007454 0.014212 1.90500 0.06406 13.84234 0.008609 0.007454 -0.014212 7.62522 1.91155 2.79004 0.000266 -0.034054 -0.001923 10.63043 1.91155 9.19586 -0.000266 -0.034054 0.001923 3.56339 1.69857 21.43708 -0.000266 0.034054 0.001923 0.55819 1.69857 15.03126 0.000266 0.034054 -0.001923 10.84072 1.58232 1.03760 -0.046620 0.018453 -0.024465 7.41493 1.58232 10.94831 0.046620 0.018453 0.024465 0.34789 2.02780 23.18952 0.046620 -0.018453 0.024465 3.77368 2.02780 13.27881 -0.046620 -0.018453 -0.024465 5.17129 2.34856 1.59869 -0.009182 0.013881 -0.019089 2.95528 2.34856 10.48934 0.009182 0.013881 0.019089 6.01732 1.26155 22.62843 0.009182 -0.013881 0.019089 8.23333 1.26155 13.73778 -0.009182 -0.013881 -0.019089 8.13852 0.37828 0.43378 -0.030530 0.032082 0.039292 -0.01195 0.37828 11.65425 0.030530 0.032082 -0.039292 -2.01445 -0.37828 23.84440 0.030530 -0.032082 -0.039292 6.13602 -0.37828 12.62393 -0.030530 -0.032082 0.039292 7.81262 1.06805 6.76605 -0.039531 0.045654 0.035541 10.44303 1.06805 5.21985 0.039531 0.045654 -0.035541 3.37599 2.54207 17.46106 0.039531 -0.045654 -0.035541 0.74559 2.54207 19.00727 -0.039531 -0.045654 0.035541 2.76498 1.76126 6.82813 -0.028709 -0.019058 -0.022295 5.36159 1.76126 5.25990 0.028709 -0.019058 0.022295 8.42363 1.84886 17.39899 0.028709 0.019058 0.022295 5.82702 1.84886 18.96722 -0.028709 0.019058 -0.022295 13.01455 3.19200 4.23693 0.000654 -0.036038 -0.013638 5.24110 3.19200 7.74897 -0.000654 -0.036038 0.013638 -1.82593 0.41811 19.99019 -0.000654 0.036038 0.013638 5.94751 0.41811 16.47815 0.000654 0.036038 -0.013638 1.26060 1.35774 1.92868 -0.010519 0.011238 0.014627 6.86598 1.35774 10.15935 0.010519 0.011238 -0.014627 -0.20106 2.25238 22.40056 0.010519 -0.011238 -0.014627 4.32264 2.25238 14.06777 -0.010519 -0.011238 0.014627 10.23422 2.32711 1.27689 0.013757 -0.025134 0.011549 8.02143 2.32711 10.70901 -0.013757 -0.025134 -0.011549 0.95439 1.28300 22.95023 -0.013757 0.025134 -0.011549 3.16719 1.28300 13.51810 0.013757 0.025134 0.011549 4.66275 1.49874 1.59143 0.001033 -0.009578 -0.008322 3.46383 1.49874 10.49660 -0.001033 -0.009578 0.008322 6.52587 2.11138 22.63569 -0.001033 0.009578 0.008322 7.72479 2.11138 13.73052 0.001033 0.009578 -0.008322 5.98268 2.18884 2.13584 -0.002107 -0.014850 -0.019604 2.14390 2.18884 9.95219 0.002107 -0.014850 0.019604 5.20593 1.42127 22.09128 0.002107 0.014850 0.019604 9.04472 1.42127 14.27493 -0.002107 0.014850 -0.019604 7.86704 0.96257 1.17772 0.037164 -0.045714 -0.043199 0.25954 0.96257 10.91031 -0.037164 -0.045714 0.043199 3.32158 2.64755 23.04940 -0.037164 0.045714 0.043199 10.92908 2.64755 13.31681 0.037164 0.045714 -0.043199 7.36709 0.23284 -0.15469 -0.006037 0.000327 -0.023686 0.75948 0.23284 12.24272 0.006037 0.000327 0.023686 7.82652 3.37727 0.00150 0.006037 -0.000327 0.023686 10.42913 3.37727 11.98440 -0.006037 -0.000327 -0.023686 7.17977 0.73178 7.44947 0.055297 -0.016404 0.005323 0.94681 0.73178 4.63856 -0.055297 -0.016404 -0.005323 4.00884 2.87833 16.77765 -0.055297 0.016404 -0.005323 10.24181 2.87833 19.58856 0.055297 0.016404 0.005323 8.23576 1.86768 7.19514 -0.018501 -0.064290 -0.006814 10.01989 1.86768 4.79077 0.018501 -0.064290 0.006814 2.95285 1.74243 17.03198 0.018501 0.064290 0.006814 1.16872 1.74243 19.43635 -0.018501 0.064290 -0.006814 3.09838 0.95619 7.30099 0.000287 0.022968 -0.017147 5.02820 0.95619 4.78703 -0.000287 0.022968 0.017147 8.09024 2.65393 16.92612 -0.000287 -0.022968 0.017147 6.16042 2.65393 19.44008 0.000287 -0.022968 -0.017147 1.87892 1.54809 6.46031 0.004884 -0.008136 -0.034935 6.24766 1.54809 5.62772 -0.004884 -0.008136 0.034935 -0.81938 2.06203 17.86894 -0.004884 0.008136 0.034935 4.94096 2.06203 18.59940 0.004884 0.008136 -0.034935 2.75080 2.36752 3.81398 0.009760 0.024129 0.008373 5.37577 2.36752 8.27404 -0.009760 0.024129 -0.008373 -1.69127 1.24260 20.51526 -0.009760 -0.024129 -0.008373 5.81284 1.24260 15.95307 0.009760 -0.024129 0.008373 7.87750 0.36208 3.68938 0.010689 0.031670 -0.007437 0.24907 0.36208 8.39865 -0.010689 0.031670 0.007437 3.31111 3.24804 20.53774 -0.010689 -0.031670 0.007437 10.93954 3.24804 15.82847 0.010689 -0.031670 -0.007437 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9077647503 eV energy without entropy= -505.9077647503 energy(sigma->0) = -505.90776475 d Force = 0.2474300E-02[ 0.210E-02, 0.285E-02] d Energy = 0.2498773E-02-0.245E-04 d Force = 0.8869700E+00[ 0.888E+00, 0.886E+00] d Ewald = 0.1070703E+01-0.184E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002499 1 .order -0.002557 -0.002934 -0.002180 (g-gl).g = 0.134E-01 g.g = 0.139E-01 gl.gl = 0.864E-02 g(Force) = 0.136E-01 g(Stress)= 0.294E-03 ortho = 0.703E-03 gamma = 1.54509 trial = 0.19624 opt step = 0.76337 (harmonic = 0.76337) maximal distance =0.00926469 next E = -505.910972 (d E = -0.00571) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1843438E-03 (-0.2194665E+00) number of electron 319.9999997 magnetization augmentation part 24.4755356 magnetization free energy = -0.505907623574E+03 energy without entropy= -0.505907623574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3303057E-02 (-0.4126624E-02) number of electron 319.9999997 magnetization augmentation part 24.4782986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 0.9821 free energy = -0.505910926630E+03 energy without entropy= -0.505910926630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.3672240E-03 (-0.8509481E-04) number of electron 319.9999997 magnetization augmentation part 24.4772929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 1.0207 1.9994 free energy = -0.505910559406E+03 energy without entropy= -0.505910559406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.9673039E-04 (-0.6068335E-04) number of electron 319.9999997 magnetization augmentation part 24.4772929 magnetization free energy = -0.505910462676E+03 energy without entropy= -0.505910462676E+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 -39.3625 2 -39.3624 3 -39.7067 4 -39.7067 5 -95.8313 6 -95.8313 7 -95.8313 8 -95.8313 9 -75.4898 10 -75.4898 11 -75.4898 12 -75.4898 13 -75.4393 14 -75.4393 15 -75.4393 16 -75.4393 17 -75.4139 18 -75.4139 19 -75.4139 20 -75.4139 21 -75.4689 22 -75.4689 23 -75.4689 24 -75.4689 25 -75.5124 26 -75.5124 27 -75.5124 28 -75.5124 29 -75.3285 30 -75.3285 31 -75.3285 32 -75.3285 33 -75.6449 34 -75.6449 35 -75.6449 36 -75.6449 37 -75.9595 38 -75.9595 39 -75.9595 40 -75.9595 41 -75.6679 42 -75.6679 43 -75.6679 44 -75.6679 45 -75.7302 46 -75.7302 47 -75.7302 48 -75.7302 49 -39.0519 50 -39.0519 51 -39.0519 52 -39.0519 53 -39.0084 54 -39.0084 55 -39.0084 56 -39.0084 57 -38.7826 58 -38.7826 59 -38.7826 60 -38.7826 61 -38.9238 62 -38.9238 63 -38.9238 64 -38.9238 65 -39.2622 66 -39.2622 67 -39.2622 68 -39.2622 69 -39.2568 70 -39.2568 71 -39.2568 72 -39.2568 73 -39.4155 74 -39.4155 75 -39.4155 76 -39.4155 77 -39.0973 78 -39.0973 79 -39.0973 80 -39.0973 81 -39.0158 82 -39.0158 83 -39.0158 84 -39.0158 85 -39.2917 86 -39.2918 87 -39.2917 88 -39.2918 89 -39.2585 90 -39.2585 91 -39.2585 92 -39.2585 93 -39.1969 94 -39.1969 95 -39.1969 96 -39.1969 E-fermi : -1.4023 XC(G=0): -8.1660 alpha+bet : -6.5432 Fermi energy: -1.4023247073 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1601 2.00000 2 -24.1591 2.00000 3 -24.1583 2.00000 4 -24.1573 2.00000 5 -20.7826 2.00000 6 -20.7782 2.00000 7 -20.5937 2.00000 8 -20.5726 2.00000 9 -20.5002 2.00000 10 -20.4853 2.00000 11 -20.3892 2.00000 12 -20.3774 2.00000 13 -20.3742 2.00000 14 -20.3553 2.00000 15 -20.3205 2.00000 16 -20.2848 2.00000 17 -20.2830 2.00000 18 -20.2773 2.00000 19 -20.2651 2.00000 20 -20.2523 2.00000 21 -20.1916 2.00000 22 -20.1914 2.00000 23 -20.1857 2.00000 24 -20.1838 2.00000 25 -20.1109 2.00000 26 -20.0945 2.00000 27 -20.0346 2.00000 28 -20.0276 2.00000 29 -19.9224 2.00000 30 -19.9207 2.00000 31 -19.9178 2.00000 32 -19.9154 2.00000 33 -19.8595 2.00000 34 -19.8588 2.00000 35 -19.8491 2.00000 36 -19.8489 2.00000 37 -19.8048 2.00000 38 -19.7899 2.00000 39 -19.7724 2.00000 40 -19.7606 2.00000 41 -10.0936 2.00000 42 -10.0605 2.00000 43 -10.0460 2.00000 44 -10.0112 2.00000 45 -8.8794 2.00000 46 -8.8683 2.00000 47 -8.7744 2.00000 48 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2.00000 151 -1.8631 2.00000 152 -1.8556 2.00000 153 -1.8412 2.00000 154 -1.8404 2.00000 155 -1.8362 2.00000 156 -1.8347 2.00000 157 -1.7942 2.00000 158 -1.7536 2.00000 159 -1.7073 2.00000 160 -1.6800 2.00000 161 3.5516 0.00000 162 3.9567 0.00000 163 4.0267 0.00000 164 4.8523 0.00000 165 5.3185 0.00000 166 6.0377 0.00000 167 6.4585 0.00000 168 6.6218 0.00000 169 6.6513 0.00000 170 6.8251 0.00000 171 6.8493 0.00000 172 6.9477 0.00000 173 6.9501 0.00000 174 7.0107 0.00000 175 7.0780 0.00000 176 7.0920 0.00000 177 7.1757 0.00000 178 7.2357 0.00000 179 7.3519 0.00000 180 7.5173 0.00000 181 7.5773 0.00000 182 7.6139 0.00000 183 7.7034 0.00000 184 7.7112 0.00000 185 7.8504 0.00000 186 7.8561 0.00000 187 7.9078 0.00000 188 8.0182 0.00000 189 8.1461 0.00000 190 8.2117 0.00000 191 8.2905 0.00000 192 8.3157 0.00000 193 8.4024 0.00000 194 8.4282 0.00000 195 8.6127 0.00000 196 8.6468 0.00000 197 8.6753 0.00000 198 8.7767 0.00000 199 8.7985 0.00000 200 8.8504 0.00000 201 8.8865 0.00000 202 8.9939 0.00000 203 9.0029 0.00000 204 9.1431 0.00000 205 9.1566 0.00000 206 9.2016 0.00000 207 9.2298 0.00000 208 9.2447 0.00000 209 9.4266 0.00000 210 9.4433 0.00000 211 9.4474 0.00000 212 9.4962 0.00000 213 9.6838 0.00000 214 9.8479 0.00000 215 9.8854 0.00000 216 9.8888 0.00000 217 9.9850 0.00000 218 10.0435 0.00000 219 10.0648 0.00000 220 10.1868 0.00000 221 10.1879 0.00000 222 10.2671 0.00000 223 10.2853 0.00000 224 10.3271 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1553 2.00000 2 -24.1545 2.00000 3 -24.1539 2.00000 4 -24.1528 2.00000 5 -20.7526 2.00000 6 -20.7514 2.00000 7 -20.6198 2.00000 8 -20.6113 2.00000 9 -20.4980 2.00000 10 -20.4913 2.00000 11 -20.4638 2.00000 12 -20.4300 2.00000 13 -20.4212 2.00000 14 -20.3712 2.00000 15 -20.3332 2.00000 16 -20.3263 2.00000 17 -20.2964 2.00000 18 -20.2846 2.00000 19 -20.2802 2.00000 20 -20.2621 2.00000 21 -20.2399 2.00000 22 -20.2104 2.00000 23 -20.1840 2.00000 24 -20.1662 2.00000 25 -20.1391 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 = -505.9104626760 eV energy without entropy= -505.9104626760 energy(sigma->0) = -505.91046268 d Force = 0.2373631E-02[-0.133E-02, 0.608E-02] d Energy = 0.2697926E-02-0.324E-03 d Force = 0.2570401E+01[ 0.258E+01, 0.257E+01] d Ewald = 0.3102102E+01-0.532E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1542533E-02 (-0.3816751E-01) number of electron 319.9999996 magnetization augmentation part 24.4778818 magnetization free energy = -0.505912101939E+03 energy without entropy= -0.505912101939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.5803000E-03 (-0.7021491E-03) number of electron 319.9999996 magnetization augmentation part 24.4759142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 1.1715 free energy = -0.505912682239E+03 energy without entropy= -0.505912682239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.4913010E-04 (-0.1086894E-04) number of electron 319.9999996 magnetization augmentation part 24.4759142 magnetization free energy = -0.505912633109E+03 energy without entropy= -0.505912633109E+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 -39.3614 2 -39.3614 3 -39.7105 4 -39.7105 5 -95.8300 6 -95.8300 7 -95.8300 8 -95.8300 9 -75.4886 10 -75.4886 11 -75.4886 12 -75.4886 13 -75.4377 14 -75.4377 15 -75.4377 16 -75.4377 17 -75.4178 18 -75.4178 19 -75.4178 20 -75.4178 21 -75.4712 22 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4.79557 0.002153 -0.033857 -0.023218 2.95659 1.74359 17.04123 0.002153 0.033857 -0.023218 1.16984 1.74359 19.44556 -0.002153 0.033857 0.023218 3.09625 0.95830 7.30188 0.006293 0.004304 -0.000336 5.02749 0.95830 4.79367 -0.006293 0.004304 0.000336 8.09003 2.65265 16.93925 -0.006293 -0.004304 0.000336 6.15880 2.65265 19.44747 0.006293 -0.004304 -0.000336 1.87998 1.54302 6.45328 -0.016701 -0.007038 -0.036509 6.24376 1.54302 5.64227 0.016701 -0.007038 0.036509 -0.81608 2.06792 17.88792 0.016701 0.007038 0.036509 4.94252 2.06792 18.59887 -0.016701 0.007038 -0.036509 2.75162 2.37248 3.81398 -0.000811 -0.037387 -0.020580 5.37212 2.37248 8.28157 0.000811 -0.037387 0.020580 -1.68772 1.23846 20.52723 0.000811 0.037387 0.020580 5.81416 1.23846 15.95956 -0.000811 0.037387 -0.020580 7.87480 0.36407 3.68877 0.015344 0.022818 0.021640 0.24894 0.36407 8.40678 -0.015344 0.022818 -0.021640 3.31148 3.24687 20.55236 -0.015344 -0.022818 -0.021640 10.93734 3.24687 15.83436 0.015344 -0.022818 0.021640 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9126331093 eV energy without entropy= -505.9126331093 energy(sigma->0) = -505.91263311 d Force = 0.1967847E-02[ 0.158E-02, 0.235E-02] d Energy = 0.2170433E-02-0.203E-03 d Force = 0.1475204E-01[ 0.166E-01, 0.129E-01] d Ewald =-0.2281817E+00 0.243E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002170 1 .order -0.002084 -0.002461 -0.001707 (g-gl).g = 0.150E-01 g.g = 0.125E-01 gl.gl = 0.139E-01 g(Force) = 0.122E-01 g(Stress)= 0.348E-03 ortho =-0.226E-02 gamma = 1.08358 trial = 0.24405 opt step = 0.79711 (harmonic = 0.79711) maximal distance =0.01190447 next E = -505.914482 (d E = -0.00402) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1560756E-02 (-0.1939326E+00) number of electron 319.9999994 magnetization augmentation part 24.4773053 magnetization free energy = -0.505911121484E+03 energy without entropy= -0.505911121484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2839356E-02 (-0.3453952E-02) number of electron 319.9999994 magnetization augmentation part 24.4730272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1578 1.1578 free energy = -0.505913960840E+03 energy without entropy= -0.505913960840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2729274E-03 (-0.5869301E-04) number of electron 319.9999994 magnetization augmentation part 24.4725913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6060 1.0135 2.1985 free energy = -0.505913687913E+03 energy without entropy= -0.505913687913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2289482E-04 (-0.3994666E-04) number of electron 319.9999994 magnetization augmentation part 24.4725913 magnetization free energy = -0.505913665018E+03 energy without entropy= -0.505913665018E+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 -39.3610 2 -39.3610 3 -39.7176 4 -39.7176 5 -95.8305 6 -95.8305 7 -95.8305 8 -95.8305 9 -75.4837 10 -75.4837 11 -75.4837 12 -75.4837 13 -75.4302 14 -75.4302 15 -75.4302 16 -75.4302 17 -75.4294 18 -75.4294 19 -75.4294 20 -75.4294 21 -75.4705 22 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0.030588 -0.000000 7.12319 0.43237 18.20146 -0.000000 -0.030588 -0.000000 8.30979 3.23144 2.92278 -0.013998 0.004921 0.033623 9.92936 3.23144 9.07955 0.013998 0.004921 -0.033623 2.87409 0.38059 21.32934 0.013998 -0.004921 -0.033623 1.25453 0.38059 15.17256 -0.013998 -0.004921 0.033623 2.24949 0.69351 3.27860 0.025851 -0.083443 -0.013131 5.87189 0.69351 8.82271 -0.025851 -0.083443 0.013131 8.93439 2.91853 20.97352 -0.025851 0.083443 0.013131 5.31199 2.91853 15.42940 0.025851 0.083443 -0.013131 9.33040 3.18369 4.00193 -0.061302 -0.035538 -0.049341 8.90874 3.18369 8.00040 0.061302 -0.035538 0.049341 1.85348 0.42834 20.25019 0.061302 0.035538 0.049341 2.27514 0.42834 16.25171 -0.061302 0.035538 -0.049341 8.96271 3.54336 1.60760 0.011774 0.029440 -0.016165 9.27643 3.54336 10.39473 -0.011774 0.029440 0.016165 2.22117 0.06867 22.64452 -0.011774 -0.029440 0.016165 1.90745 0.06867 13.85739 0.011774 -0.029440 -0.016165 7.61931 1.90825 2.79510 0.031732 0.084256 0.046841 10.61984 1.90825 9.20723 -0.031732 0.084256 -0.046841 3.56458 1.70379 21.45701 -0.031732 -0.084256 -0.046841 0.56404 1.70379 15.04489 0.031732 -0.084256 0.046841 10.82141 1.58517 1.04681 -0.030168 0.002867 -0.038884 7.41774 1.58517 10.95552 0.030168 0.002867 0.038884 0.36247 2.02686 23.20530 0.030168 -0.002867 0.038884 3.76615 2.02686 13.29660 -0.030168 -0.002867 -0.038884 5.16629 2.34789 1.59927 -0.089064 -0.068812 -0.035838 2.95509 2.34789 10.50205 0.089064 -0.068812 0.035838 6.01760 1.26414 22.65285 0.089064 0.068812 0.035838 8.22879 1.26414 13.75007 -0.089064 0.068812 -0.035838 8.12908 0.37871 0.42866 -0.029029 -0.057447 -0.060821 -0.00770 0.37871 11.67266 0.029029 -0.057447 0.060821 -2.00408 -0.37871 23.87295 0.029029 0.057447 0.060821 6.13270 -0.37871 12.62895 -0.029029 0.057447 -0.060821 7.80658 1.06542 6.78173 -0.082219 -0.081824 -0.080301 10.43257 1.06542 5.22060 0.082219 -0.081824 0.080301 3.37730 2.54661 17.47038 0.082219 0.081824 0.080301 0.75132 2.54661 19.03152 -0.082219 0.081824 -0.080301 2.75719 1.76280 6.83021 0.011074 0.004135 -0.028265 5.36419 1.76280 5.27110 -0.011074 0.004135 0.028265 8.42669 1.84923 17.42191 -0.011074 -0.004135 0.028265 5.81969 1.84923 18.98101 0.011074 -0.004135 -0.028265 13.00521 3.19787 4.24042 0.000897 0.029799 -0.030067 5.23394 3.19787 7.76191 -0.000897 0.029799 0.030067 -1.82133 0.41416 20.01170 -0.000897 -0.029799 0.030067 5.94995 0.41416 16.49020 0.000897 -0.029799 -0.030067 1.25880 1.36215 1.93150 -0.041070 0.021917 -0.001656 6.86258 1.36215 10.16982 0.041070 0.021917 0.001656 -0.19268 2.24988 22.41960 0.041070 -0.021917 0.001656 4.32130 2.24988 14.08230 -0.041070 -0.021917 -0.001656 10.21338 2.33034 1.28513 0.039881 -0.047210 0.019802 8.02576 2.33034 10.71720 -0.039881 -0.047210 -0.019802 0.97050 1.28169 22.96699 -0.039881 0.047210 -0.019802 3.15812 1.28169 13.53491 0.039881 0.047210 0.019802 4.65378 1.49765 1.58906 0.059232 0.067640 0.000839 3.46760 1.49765 10.51225 -0.059232 0.067640 -0.000839 6.53010 2.11438 22.66305 -0.059232 -0.067640 -0.000839 7.71628 2.11438 13.73987 0.059232 -0.067640 0.000839 5.97968 2.18195 2.13083 0.007720 -0.012476 -0.002814 2.14171 2.18195 9.97048 -0.007720 -0.012476 0.002814 5.20421 1.43008 22.12129 -0.007720 0.012476 0.002814 9.04218 1.43008 14.28163 0.007720 0.012476 -0.002814 7.86267 0.95262 1.17743 -0.001269 0.056974 0.080287 0.25871 0.95262 10.92388 0.001269 0.056974 -0.080287 3.32121 2.65941 23.07468 0.001269 -0.056974 -0.080287 10.92517 2.65941 13.32824 -0.001269 -0.056974 0.080287 7.35220 0.23922 -0.15484 0.024105 -0.010622 -0.031734 0.76918 0.23922 12.25615 -0.024105 -0.010622 0.031734 7.82445 3.37281 0.00637 -0.024105 0.010622 0.031734 10.41470 3.37281 11.99596 0.024105 0.010622 -0.031734 7.18100 0.72166 7.46737 0.037063 0.001455 0.034243 0.94038 0.72166 4.63394 -0.037063 0.001455 -0.034243 4.00288 2.89037 16.78474 -0.037063 -0.001455 -0.034243 10.24350 2.89037 19.61818 0.037063 -0.001455 0.034243 8.22484 1.86615 7.20349 0.037204 0.042110 0.065755 10.01430 1.86615 4.79884 -0.037204 0.042110 -0.065755 2.95904 1.74588 17.04863 -0.037204 -0.042110 -0.065755 1.16958 1.74588 19.45328 0.037204 -0.042110 0.065755 3.09462 0.96007 7.30274 0.005007 -0.000174 0.003959 5.02676 0.96007 4.79857 -0.005007 -0.000174 -0.003959 8.08926 2.65196 16.94937 -0.005007 0.000174 -0.003959 6.15712 2.65196 19.45355 0.005007 0.000174 0.003959 1.88033 1.53945 6.44782 -0.032460 -0.007469 -0.038593 6.24105 1.53945 5.65349 0.032460 -0.007469 0.038593 -0.81421 2.07258 17.90328 0.032460 0.007469 0.038593 4.94283 2.07258 18.59863 -0.032460 0.007469 -0.038593 2.75209 2.37565 3.81360 0.000072 -0.026847 -0.004581 5.36929 2.37565 8.28771 -0.000072 -0.026847 0.004581 -1.68597 1.23639 20.53750 -0.000072 0.026847 0.004581 5.81459 1.23639 15.96440 0.000072 0.026847 -0.004581 7.87309 0.36618 3.68836 0.020280 -0.001857 0.056780 0.24829 0.36618 8.41295 -0.020280 -0.001857 -0.056780 3.31079 3.24586 20.56376 -0.020280 0.001857 -0.056780 10.93559 3.24586 15.83916 0.020280 0.001857 0.056780 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9136650178 eV energy without entropy= -505.9136650178 energy(sigma->0) = -505.91366502 d Force = 0.6615411E-03[-0.226E-02, 0.359E-02] d Energy = 0.1031909E-02-0.370E-03 d Force = 0.4738877E-01[ 0.569E-01, 0.379E-01] d Ewald =-0.5004969E+00 0.548E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.8176623E-04 (-0.2568591E-01) number of electron 319.9999995 magnetization augmentation part 24.4727587 magnetization free energy = -0.505913606146E+03 energy without entropy= -0.505913606146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.3595087E-03 (-0.4577890E-03) number of electron 319.9999995 magnetization augmentation part 24.4743906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1302 1.1302 free energy = -0.505913965655E+03 energy without entropy= -0.505913965655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4525631E-04 (-0.7098134E-05) number of electron 319.9999995 magnetization augmentation part 24.4743906 magnetization free energy = -0.505913920399E+03 energy without entropy= -0.505913920399E+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 -39.3611 2 -39.3611 3 -39.7149 4 -39.7149 5 -95.8298 6 -95.8298 7 -95.8298 8 -95.8298 9 -75.4858 10 -75.4858 11 -75.4858 12 -75.4858 13 -75.4325 14 -75.4325 15 -75.4325 16 -75.4325 17 -75.4247 18 -75.4247 19 -75.4247 20 -75.4247 21 -75.4712 22 -75.4712 23 -75.4712 24 -75.4712 25 -75.5003 26 -75.5002 27 -75.5003 28 -75.5002 29 -75.3287 30 -75.3287 31 -75.3287 32 -75.3287 33 -75.6582 34 -75.6582 35 -75.6582 36 -75.6582 37 -75.9632 38 -75.9632 39 -75.9632 40 -75.9632 41 -75.6717 42 -75.6717 43 -75.6717 44 -75.6717 45 -75.7265 46 -75.7265 47 -75.7265 48 -75.7265 49 -39.0471 50 -39.0471 51 -39.0471 52 -39.0471 53 -38.9831 54 -38.9831 55 -38.9831 56 -38.9831 57 -38.7580 58 -38.7580 59 -38.7580 60 -38.7580 61 -38.9341 62 -38.9340 63 -38.9341 64 -38.9340 65 -39.2885 66 -39.2885 67 -39.2885 68 -39.2885 69 -39.2579 70 -39.2579 71 -39.2579 72 -39.2579 73 -39.4089 74 -39.4089 75 -39.4089 76 -39.4089 77 -39.1331 78 -39.1331 79 -39.1331 80 -39.1331 81 -39.0204 82 -39.0204 83 -39.0204 84 -39.0204 85 -39.2924 86 -39.2925 87 -39.2924 88 -39.2925 89 -39.2555 90 -39.2555 91 -39.2555 92 -39.2555 93 -39.1800 94 -39.1800 95 -39.1800 96 -39.1800 E-fermi : -1.4058 XC(G=0): -8.1649 alpha+bet : -6.5414 Fermi energy: -1.4058270962 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1540 2.00000 2 -24.1531 2.00000 3 -24.1522 2.00000 4 -24.1512 2.00000 5 -20.7902 2.00000 6 -20.7860 2.00000 7 -20.6028 2.00000 8 -20.5837 2.00000 9 -20.5043 2.00000 10 -20.4919 2.00000 11 -20.3834 2.00000 12 -20.3740 2.00000 13 -20.3664 2.00000 14 -20.3515 2.00000 15 -20.3220 2.00000 16 -20.2894 2.00000 17 -20.2868 2.00000 18 -20.2829 2.00000 19 -20.2676 2.00000 20 -20.2548 2.00000 21 -20.1859 2.00000 22 -20.1842 2.00000 23 -20.1806 2.00000 24 -20.1765 2.00000 25 -20.1072 2.00000 26 -20.0918 2.00000 27 -20.0336 2.00000 28 -20.0266 2.00000 29 -19.9111 2.00000 30 -19.9092 2.00000 31 -19.9079 2.00000 32 -19.9043 2.00000 33 -19.8562 2.00000 34 -19.8549 2.00000 35 -19.8449 2.00000 36 -19.8438 2.00000 37 -19.8072 2.00000 38 -19.7931 2.00000 39 -19.7760 2.00000 40 -19.7639 2.00000 41 -10.0946 2.00000 42 -10.0618 2.00000 43 -10.0468 2.00000 44 -10.0122 2.00000 45 -8.8820 2.00000 46 -8.8702 2.00000 47 -8.7691 2.00000 48 -8.7504 2.00000 49 -8.7222 2.00000 50 -8.7185 2.00000 51 -8.6679 2.00000 52 -8.6631 2.00000 53 -8.5389 2.00000 54 -8.5372 2.00000 55 -8.5247 2.00000 56 -8.5081 2.00000 57 -8.4753 2.00000 58 -8.4680 2.00000 59 -8.3928 2.00000 60 -8.3547 2.00000 61 -8.2327 2.00000 62 -8.2316 2.00000 63 -8.2216 2.00000 64 -8.1987 2.00000 65 -8.0609 2.00000 66 -8.0560 2.00000 67 -8.0184 2.00000 68 -8.0054 2.00000 69 -7.3328 2.00000 70 -7.3134 2.00000 71 -7.2938 2.00000 72 -7.2851 2.00000 73 -7.1371 2.00000 74 -7.0726 2.00000 75 -6.9829 2.00000 76 -6.8999 2.00000 77 -6.7690 2.00000 78 -6.7508 2.00000 79 -6.6425 2.00000 80 -6.6391 2.00000 81 -6.2122 2.00000 82 -6.2004 2.00000 83 -6.1493 2.00000 84 -6.1451 2.00000 85 -5.6566 2.00000 86 -5.6410 2.00000 87 -5.4954 2.00000 88 -5.4756 2.00000 89 -5.3094 2.00000 90 -5.3081 2.00000 91 -5.1148 2.00000 92 -5.0878 2.00000 93 -5.0225 2.00000 94 -5.0178 2.00000 95 -4.9737 2.00000 96 -4.9122 2.00000 97 -4.9077 2.00000 98 -4.9063 2.00000 99 -4.8758 2.00000 100 -4.7717 2.00000 101 -4.7168 2.00000 102 -4.7151 2.00000 103 -4.5360 2.00000 104 -4.5328 2.00000 105 -3.9600 2.00000 106 -3.9483 2.00000 107 -3.9152 2.00000 108 -3.9069 2.00000 109 -3.8949 2.00000 110 -3.8828 2.00000 111 -3.8539 2.00000 112 -3.8414 2.00000 113 -3.7735 2.00000 114 -3.7611 2.00000 115 -3.6834 2.00000 116 -3.6346 2.00000 117 -3.5689 2.00000 118 -3.5566 2.00000 119 -3.5563 2.00000 120 -3.5533 2.00000 121 -3.5247 2.00000 122 -3.5123 2.00000 123 -3.5102 2.00000 124 -3.5043 2.00000 125 -3.3213 2.00000 126 -3.3129 2.00000 127 -3.2693 2.00000 128 -3.2663 2.00000 129 -3.0143 2.00000 130 -3.0127 2.00000 131 -2.6823 2.00000 132 -2.6798 2.00000 133 -2.6163 2.00000 134 -2.6051 2.00000 135 -2.5770 2.00000 136 -2.5626 2.00000 137 -2.4758 2.00000 138 -2.4459 2.00000 139 -2.4296 2.00000 140 -2.4180 2.00000 141 -2.4141 2.00000 142 -2.3506 2.00000 143 -2.2690 2.00000 144 -2.2458 2.00000 145 -2.0995 2.00000 146 -2.0893 2.00000 147 -1.9978 2.00000 148 -1.9758 2.00000 149 -1.8712 2.00000 150 -1.8679 2.00000 151 -1.8635 2.00000 152 -1.8556 2.00000 153 -1.8439 2.00000 154 -1.8416 2.00000 155 -1.8383 2.00000 156 -1.8376 2.00000 157 -1.7927 2.00000 158 -1.7526 2.00000 159 -1.7081 2.00000 160 -1.6808 2.00000 161 3.5484 0.00000 162 3.9550 0.00000 163 4.0203 0.00000 164 4.8448 0.00000 165 5.3154 0.00000 166 6.0291 0.00000 167 6.4477 0.00000 168 6.6194 0.00000 169 6.6416 0.00000 170 6.8283 0.00000 171 6.8489 0.00000 172 6.9437 0.00000 173 6.9479 0.00000 174 7.0077 0.00000 175 7.0717 0.00000 176 7.0867 0.00000 177 7.1703 0.00000 178 7.2315 0.00000 179 7.3525 0.00000 180 7.5179 0.00000 181 7.5741 0.00000 182 7.6197 0.00000 183 7.6948 0.00000 184 7.7064 0.00000 185 7.8503 0.00000 186 7.8580 0.00000 187 7.9043 0.00000 188 8.0172 0.00000 189 8.1459 0.00000 190 8.2140 0.00000 191 8.2901 0.00000 192 8.3130 0.00000 193 8.3994 0.00000 194 8.4266 0.00000 195 8.6065 0.00000 196 8.6443 0.00000 197 8.6685 0.00000 198 8.7715 0.00000 199 8.7950 0.00000 200 8.8432 0.00000 201 8.8872 0.00000 202 8.9898 0.00000 203 8.9927 0.00000 204 9.1378 0.00000 205 9.1489 0.00000 206 9.1995 0.00000 207 9.2311 0.00000 208 9.2388 0.00000 209 9.4175 0.00000 210 9.4393 0.00000 211 9.4401 0.00000 212 9.4911 0.00000 213 9.6788 0.00000 214 9.8409 0.00000 215 9.8805 0.00000 216 9.8832 0.00000 217 9.9793 0.00000 218 10.0416 0.00000 219 10.0643 0.00000 220 10.1870 0.00000 221 10.1913 0.00000 222 10.2684 0.00000 223 10.2863 0.00000 224 10.3276 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1491 2.00000 2 -24.1484 2.00000 3 -24.1477 2.00000 4 -24.1467 2.00000 5 -20.7596 2.00000 6 -20.7585 2.00000 7 -20.6288 2.00000 8 -20.6209 2.00000 9 -20.4992 2.00000 10 -20.4945 2.00000 11 -20.4607 2.00000 12 -20.4277 2.00000 13 -20.4192 2.00000 14 -20.3692 2.00000 15 -20.3356 2.00000 16 -20.3273 2.00000 17 -20.2988 2.00000 18 -20.2870 2.00000 19 -20.2802 2.00000 20 -20.2647 2.00000 21 -20.2367 2.00000 22 -20.2099 2.00000 23 -20.1797 2.00000 24 -20.1631 2.00000 25 -20.1342 2.00000 26 -20.0951 2.00000 27 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----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9139203987 eV energy without entropy= -505.9139203987 energy(sigma->0) = -505.91392040 d Force = 0.3791469E-03[-0.666E-04, 0.825E-03] d Energy = 0.2553810E-03 0.124E-03 d Force =-0.1929471E-01[-0.180E-01,-0.206E-01] d Ewald = 0.1799146E+00-0.199E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2825336E-02 (-0.6377958E-01) number of electron 319.9999994 magnetization augmentation part 24.4765408 magnetization free energy = -0.505916790991E+03 energy without entropy= -0.505916790991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.9359925E-03 (-0.1232421E-02) number of electron 319.9999994 magnetization augmentation part 24.4727384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 1.0018 free energy = -0.505917726984E+03 energy without entropy= -0.505917726984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1307438E-03 (-0.2131509E-04) number of electron 319.9999994 magnetization augmentation part 24.4735624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 1.0202 2.0671 free energy = -0.505917596240E+03 energy without entropy= -0.505917596240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2335936E-04 (-0.2354590E-04) number of electron 319.9999994 magnetization augmentation part 24.4735624 magnetization free energy = -0.505917572881E+03 energy without entropy= -0.505917572881E+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 -39.3605 2 -39.3605 3 -39.7175 4 -39.7175 5 -95.8261 6 -95.8261 7 -95.8261 8 -95.8261 9 -75.4844 10 -75.4844 11 -75.4844 12 -75.4844 13 -75.4319 14 -75.4319 15 -75.4319 16 -75.4319 17 -75.4211 18 -75.4211 19 -75.4211 20 -75.4211 21 -75.4734 22 -75.4734 23 -75.4734 24 -75.4734 25 -75.4993 26 -75.4993 27 -75.4993 28 -75.4993 29 -75.3315 30 -75.3315 31 -75.3315 32 -75.3315 33 -75.6588 34 -75.6588 35 -75.6588 36 -75.6588 37 -75.9665 38 -75.9665 39 -75.9665 40 -75.9665 41 -75.6721 42 -75.6721 43 -75.6721 44 -75.6721 45 -75.7288 46 -75.7288 47 -75.7288 48 -75.7288 49 -39.0499 50 -39.0499 51 -39.0499 52 -39.0499 53 -38.9803 54 -38.9802 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-.424E+02 0.596E+00 0.635E+01 0.467E+01 0.417E-03 -.560E-03 -.207E-03 ----------------------------------------------------------------------------------------------- 0.514E-10 -.381E-11 -.900E-10 0.471E-13 -.192E-12 0.114E-12 -.233E-14 0.187E-13 0.533E-14 -.438E-11 0.375E-11 0.112E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.99703 0.00000 12.20151 0.000000 0.000000 0.000000 4.06015 3.17983 6.05095 -0.000000 0.026965 0.000000 7.12178 0.43223 18.20266 0.000000 -0.026965 0.000000 8.30910 3.23149 2.92272 0.002971 0.023448 -0.007385 9.92851 3.23149 9.07958 -0.002971 0.023448 0.007385 2.87282 0.38057 21.33089 -0.002971 -0.023448 0.007385 1.25342 0.38057 15.17403 0.002971 -0.023448 -0.007385 2.24921 0.69256 3.27847 0.000516 -0.046596 -0.004743 5.87109 0.69256 8.82344 -0.000516 -0.046596 0.004743 8.93272 2.91951 20.97515 -0.000516 0.046596 0.004743 5.31084 2.91951 15.43018 0.000516 0.046596 -0.004743 9.32895 3.18354 4.00126 -0.020556 -0.032932 -0.009556 8.90866 3.18354 8.00105 0.020556 -0.032932 0.009556 1.85298 0.42852 20.25236 0.020556 0.032932 0.009556 2.27326 0.42852 16.25257 -0.020556 0.032932 -0.009556 8.96225 3.54346 1.60736 0.007074 0.023291 -0.005578 9.27536 3.54346 10.39494 -0.007074 0.023291 0.005578 2.21967 0.06860 22.64625 -0.007074 -0.023291 0.005578 1.90657 0.06860 13.85868 0.007074 -0.023291 -0.005578 7.61939 1.90926 2.79561 0.002631 0.028428 0.031707 10.61822 1.90926 9.20669 -0.002631 0.028428 -0.031707 3.56254 1.70280 21.45800 -0.002631 -0.028428 -0.031707 0.56370 1.70280 15.04692 0.002631 -0.028428 0.031707 10.82025 1.58501 1.04591 -0.022922 -0.001607 -0.026901 7.41736 1.58501 10.95639 0.022922 -0.001607 0.026901 0.36167 2.02706 23.20770 0.022922 0.001607 0.026901 3.76456 2.02706 13.29722 -0.022922 0.001607 -0.026901 5.16515 2.34735 1.59851 -0.023886 -0.020298 -0.015242 2.95514 2.34735 10.50340 0.023886 -0.020298 0.015242 6.01677 1.26471 22.65510 0.023886 0.020298 0.015242 8.22678 1.26471 13.75022 -0.023886 0.020298 -0.015242 8.12836 0.37802 0.42713 -0.028401 0.002791 0.027465 -0.00807 0.37802 11.67478 0.028401 0.002791 -0.027465 -2.00510 -0.37802 23.87629 0.028401 -0.002791 -0.027465 6.13133 -0.37802 12.62864 -0.028401 -0.002791 0.027465 7.80492 1.06466 6.78117 -0.053138 -0.022202 -0.034427 10.43268 1.06466 5.22113 0.053138 -0.022202 0.034427 3.37700 2.54740 17.47244 0.053138 0.022202 0.034427 0.74924 2.54740 19.03248 -0.053138 0.022202 -0.034427 2.75640 1.76288 6.82995 -0.002180 -0.008621 -0.029167 5.36389 1.76288 5.27195 0.002180 -0.008621 0.029167 8.42552 1.84918 17.42366 0.002180 0.008621 0.029167 5.81803 1.84918 18.98166 -0.002180 0.008621 -0.029167 13.00464 3.19854 4.23956 0.002035 -0.022294 -0.023096 5.23297 3.19854 7.76274 -0.002035 -0.022294 0.023096 -1.82272 0.41353 20.01405 -0.002035 0.022294 0.023096 5.94896 0.41353 16.49087 0.002035 0.022294 -0.023096 1.25788 1.36271 1.93152 -0.036263 0.015482 -0.004863 6.86241 1.36271 10.17038 0.036263 0.015482 0.004863 -0.19328 2.24935 22.42169 0.036263 -0.015482 0.004863 4.31952 2.24935 14.08323 -0.036263 -0.015482 -0.004863 10.21284 2.32996 1.28519 0.026311 -0.034600 0.015887 8.02477 2.32996 10.71711 -0.026311 -0.034600 -0.015887 0.96908 1.28211 22.96842 -0.026311 0.034600 -0.015887 3.15715 1.28211 13.53650 0.026311 0.034600 0.015887 4.65389 1.49809 1.58870 0.024845 0.016299 -0.001968 3.46640 1.49809 10.51321 -0.024845 0.016299 0.001968 6.52803 2.11397 22.66491 -0.024845 -0.016299 0.001968 7.71553 2.11397 13.74041 0.024845 -0.016299 -0.001968 5.97935 2.18143 2.13010 -0.015657 -0.004810 -0.017851 2.14094 2.18143 9.97181 0.015657 -0.004810 0.017851 5.20258 1.43064 22.12352 0.015657 0.004810 0.017851 9.04098 1.43064 14.28181 -0.015657 0.004810 -0.017851 7.86248 0.95292 1.17797 0.019456 0.003912 0.008489 0.25781 0.95292 10.92394 -0.019456 0.003912 -0.008489 3.31944 2.65914 23.07564 -0.019456 -0.003912 -0.008489 10.92411 2.65914 13.32968 0.019456 -0.003912 0.008489 7.35178 0.23931 -0.15601 0.001825 -0.012294 -0.044710 0.76851 0.23931 12.25792 -0.001825 -0.012294 0.044710 7.82420 3.37275 0.00661 -0.001825 0.012294 0.044710 10.41341 3.37275 11.99570 0.001825 0.012294 -0.044710 7.18104 0.72113 7.46863 0.034700 -0.003166 0.027003 0.93925 0.72113 4.63328 -0.034700 -0.003166 -0.027003 4.00088 2.89094 16.78499 -0.034700 0.003166 -0.027003 10.24267 2.89094 19.62033 0.034700 0.003166 0.027003 8.22420 1.86620 7.20438 0.014822 -0.004033 0.034489 10.01341 1.86620 4.79792 -0.014822 -0.004033 -0.034489 2.95772 1.74586 17.04923 -0.014822 0.004033 -0.034489 1.16851 1.74586 19.45569 0.014822 0.004033 0.034489 3.09402 0.96025 7.30300 -0.000153 0.007976 -0.002468 5.02627 0.96025 4.79890 0.000153 0.007976 0.002468 8.08790 2.65181 16.95061 0.000153 -0.007976 0.002468 6.15566 2.65181 19.45471 -0.000153 -0.007976 -0.002468 1.87948 1.53895 6.44689 -0.016901 -0.004072 -0.031471 6.24081 1.53895 5.65502 0.016901 -0.004072 0.031471 -0.81488 2.07312 17.90633 0.016901 0.004072 0.031471 4.94111 2.07312 18.59860 -0.016901 0.004072 -0.031471 2.75186 2.37545 3.81340 0.003533 0.000751 0.008930 5.36843 2.37545 8.28851 -0.003533 0.000751 -0.008930 -1.68726 1.23661 20.53982 -0.003533 -0.000751 -0.008930 5.81349 1.23661 15.96511 0.003533 -0.000751 0.008930 7.87295 0.36648 3.68861 0.016727 0.019026 0.035281 0.24734 0.36648 8.41329 -0.016727 0.019026 -0.035281 3.30897 3.24558 20.56500 -0.016727 -0.019026 -0.035281 10.93458 3.24558 15.84032 0.016727 -0.019026 0.035281 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9175728808 eV energy without entropy= -505.9175728808 energy(sigma->0) = -505.91757288 d Force = 0.3441724E-02[ 0.248E-02, 0.441E-02] d Energy = 0.3652482E-02-0.211E-03 d Force =-0.2383904E+01[-0.238E+01,-0.238E+01] d Ewald =-0.2909451E+01 0.526E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003652 1 .order -0.003505 -0.004485 -0.002525 (g-gl).g = 0.102E-01 g.g = 0.140E-01 gl.gl = 0.125E-01 g(Force) = 0.138E-01 g(Stress)= 0.264E-03 ortho = 0.309E-03 gamma = 0.81391 trial = 0.31434 opt step = 0.71929 (harmonic = 0.71929) maximal distance =0.01008998 next E = -505.919052 (d E = -0.00513) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7205055E-03 (-0.1052410E+00) number of electron 319.9999994 magnetization augmentation part 24.4771412 magnetization free energy = -0.505918316746E+03 energy without entropy= -0.505918316746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1554198E-02 (-0.2001907E-02) number of electron 319.9999994 magnetization augmentation part 24.4721100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0166 1.0166 free energy = -0.505919870943E+03 energy without entropy= -0.505919870943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1887727E-03 (-0.3686126E-04) number of electron 319.9999994 magnetization augmentation part 24.4731965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5458 1.0189 2.0726 free energy = -0.505919682171E+03 energy without entropy= -0.505919682171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2799765E-04 (-0.3046423E-04) number of electron 319.9999994 magnetization augmentation part 24.4731965 magnetization free energy = -0.505919654173E+03 energy without entropy= -0.505919654173E+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 -39.3592 2 -39.3592 3 -39.7214 4 -39.7214 5 -95.8231 6 -95.8231 7 -95.8231 8 -95.8231 9 -75.4830 10 -75.4830 11 -75.4830 12 -75.4830 13 -75.4315 14 -75.4315 15 -75.4315 16 -75.4315 17 -75.4165 18 -75.4165 19 -75.4165 20 -75.4165 21 -75.4765 22 -75.4765 23 -75.4765 24 -75.4765 25 -75.4982 26 -75.4982 27 -75.4982 28 -75.4982 29 -75.3351 30 -75.3351 31 -75.3351 32 -75.3351 33 -75.6597 34 -75.6597 35 -75.6597 36 -75.6597 37 -75.9701 38 -75.9701 39 -75.9701 40 -75.9701 41 -75.6719 42 -75.6719 43 -75.6719 44 -75.6719 45 -75.7304 46 -75.7304 47 -75.7304 48 -75.7304 49 -39.0520 50 -39.0520 51 -39.0520 52 -39.0520 53 -38.9744 54 -38.9744 55 -38.9744 56 -38.9744 57 -38.7748 58 -38.7748 59 -38.7748 60 -38.7748 61 -38.9323 62 -38.9323 63 -38.9323 64 -38.9323 65 -39.2516 66 -39.2516 67 -39.2516 68 -39.2516 69 -39.2650 70 -39.2650 71 -39.2650 72 -39.2650 73 -39.4045 74 -39.4045 75 -39.4045 76 -39.4045 77 -39.1255 78 -39.1255 79 -39.1255 80 -39.1255 81 -39.0175 82 -39.0176 83 -39.0175 84 -39.0176 85 -39.2776 86 -39.2777 87 -39.2776 88 -39.2777 89 -39.2382 90 -39.2383 91 -39.2382 92 -39.2383 93 -39.1905 94 -39.1905 95 -39.1905 96 -39.1905 E-fermi : -1.4217 XC(G=0): -8.1632 alpha+bet : -6.5393 Fermi energy: -1.4217485478 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1717 2.00000 2 -24.1708 2.00000 3 -24.1699 2.00000 4 -24.1690 2.00000 5 -20.7887 2.00000 6 -20.7844 2.00000 7 -20.6015 2.00000 8 -20.5832 2.00000 9 -20.4996 2.00000 10 -20.4881 2.00000 11 -20.3811 2.00000 12 -20.3719 2.00000 13 -20.3644 2.00000 14 -20.3493 2.00000 15 -20.3190 2.00000 16 -20.2822 2.00000 17 -20.2808 2.00000 18 -20.2748 2.00000 19 -20.2642 2.00000 20 -20.2503 2.00000 21 -20.1869 2.00000 22 -20.1858 2.00000 23 -20.1795 2.00000 24 -20.1762 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----------------------------------------------------------------------------------------------- 0.139E-10 0.541E-10 -.145E-09 0.179E-12 -.128E-12 0.213E-12 -.171E-13 -.178E-14 -.977E-14 0.461E-11 -.491E-11 0.292E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 -1.99680 0.00000 12.20527 0.000000 0.000000 0.000000 4.05889 3.17949 6.05269 0.000000 0.031834 0.000000 7.11938 0.43313 18.20801 0.000000 -0.031834 0.000000 8.30640 3.23193 2.92384 0.014592 0.050446 -0.027915 9.92596 3.23193 9.08165 -0.014592 0.050446 0.027915 2.87187 0.38069 21.33687 -0.014592 -0.050446 0.027915 1.25231 0.38069 15.17905 0.014592 -0.050446 -0.027915 2.24772 0.69176 3.27852 -0.016312 -0.022041 0.001694 5.87006 0.69176 8.82686 0.016312 -0.022041 -0.001694 8.93056 2.92086 20.98218 0.016312 0.022041 -0.001694 5.30821 2.92086 15.43384 -0.016312 0.022041 0.001694 9.32516 3.18501 4.00216 0.016527 -0.035897 0.026080 8.90719 3.18501 8.00333 -0.016527 -0.035897 -0.026080 1.85311 0.42761 20.25854 -0.016527 0.035897 -0.026080 2.27108 0.42761 16.25737 0.016527 0.035897 0.026080 8.95974 3.54315 1.60852 0.012862 0.030048 -0.014322 9.27261 3.54315 10.39697 -0.012862 0.030048 0.014322 2.21853 0.06947 22.65219 -0.012862 -0.030048 0.014322 1.90566 0.06947 13.86373 0.012862 -0.030048 -0.014322 7.61849 1.91027 2.79742 -0.032891 -0.028589 0.017190 10.61386 1.91027 9.20807 0.032891 -0.028589 -0.017190 3.55978 1.70235 21.46329 0.032891 0.028589 -0.017190 0.56441 1.70235 15.05263 -0.032891 0.028589 0.017190 10.81512 1.58513 1.04635 -0.027165 0.010954 -0.017701 7.41723 1.58513 10.95914 0.027165 0.010954 0.017701 0.36315 2.02749 23.21436 0.027165 -0.010954 0.017701 3.76104 2.02749 13.30156 -0.027165 -0.010954 -0.017701 5.16292 2.34694 1.59758 0.015827 -0.002721 0.003450 2.95486 2.34694 10.50780 -0.015827 -0.002721 -0.003450 6.01535 1.26568 22.66312 -0.015827 0.002721 -0.003450 8.22341 1.26568 13.75291 0.015827 0.002721 0.003450 8.12565 0.37712 0.42406 -0.037105 0.063972 0.123364 -0.00787 0.37712 11.68132 0.037105 0.063972 -0.123364 -2.00467 -0.37712 23.88659 0.037105 -0.063972 -0.123364 6.12885 -0.37712 12.62933 -0.037105 -0.063972 0.123364 7.80155 1.06353 6.78340 -0.044475 0.005345 0.002838 10.43080 1.06353 5.22209 0.044475 0.005345 -0.002838 3.37672 2.54909 17.47730 0.044475 -0.005345 -0.002838 0.74747 2.54909 19.03861 -0.044475 -0.005345 0.002838 2.75371 1.76334 6.82995 -0.006391 -0.023622 -0.028222 5.36407 1.76334 5.27543 0.006391 -0.023622 0.028222 8.42456 1.84928 17.43075 0.006391 0.023622 0.028222 5.81420 1.84928 18.98527 -0.006391 0.023622 -0.028222 13.00214 3.20078 4.23921 -0.000778 -0.087917 -0.031169 5.23021 3.20078 7.76628 0.000778 -0.087917 0.031169 -1.82387 0.41184 20.02149 0.000778 0.087917 0.031169 5.94806 0.41184 16.49442 -0.000778 0.087917 -0.031169 1.25610 1.36451 1.93203 -0.028152 0.004205 -0.004327 6.86168 1.36451 10.17335 0.028152 0.004205 0.004327 -0.19240 2.24811 22.42856 0.028152 -0.004205 0.004327 4.31659 2.24811 14.08735 -0.028152 -0.004205 -0.004327 10.20803 2.33024 1.28699 0.025153 -0.037509 0.004970 8.02432 2.33024 10.71850 -0.025153 -0.037509 -0.004970 0.97024 1.28238 22.97371 -0.025153 0.037509 -0.004970 3.15395 1.28238 13.54220 0.025153 0.037509 0.004970 4.65221 1.49824 1.58773 0.005349 -0.009850 -0.004233 3.46557 1.49824 10.51765 -0.005349 -0.009850 0.004233 6.52607 2.11438 22.67298 -0.005349 0.009850 0.004233 7.71270 2.11438 13.74305 0.005349 0.009850 -0.004233 5.97818 2.17940 2.12797 -0.033278 0.005622 -0.027498 2.13960 2.17940 9.97741 0.033278 0.005622 0.027498 5.20009 1.43322 22.13273 0.033278 -0.005622 0.027498 9.03867 1.43322 14.28330 -0.033278 -0.005622 -0.027498 7.86149 0.95147 1.17871 0.039612 -0.050212 -0.068063 0.25629 0.95147 10.92667 -0.039612 -0.050212 0.068063 3.31678 2.66115 23.08199 -0.039612 0.050212 0.068063 10.92198 2.66115 13.33403 0.039612 0.050212 -0.068063 7.34823 0.24063 -0.15788 -0.012308 -0.014250 -0.054943 0.76955 0.24063 12.26326 0.012308 -0.014250 0.054943 7.82363 3.37199 0.00805 0.012308 0.014250 0.054943 10.40872 3.37199 11.99744 -0.012308 0.014250 -0.054943 7.18141 0.71835 7.47404 0.036703 -0.000337 0.011428 0.93637 0.71835 4.63134 -0.036703 -0.000337 -0.011428 3.99686 2.89427 16.78666 -0.036703 0.000337 -0.011428 10.24190 2.89427 19.62937 0.036703 0.000337 0.011428 8.22110 1.86571 7.20721 0.004671 -0.026894 0.014367 10.01125 1.86571 4.79828 -0.004671 -0.026894 -0.014367 2.95717 1.74691 17.05349 -0.004671 0.026894 -0.014367 1.16702 1.74691 19.46243 0.004671 0.026894 0.014367 3.09249 0.96132 7.30375 -0.007315 0.016414 -0.008780 5.02529 0.96132 4.80163 0.007315 0.016414 0.008780 8.08578 2.65130 16.95696 0.007315 -0.016414 0.008780 6.15298 2.65130 19.45907 -0.007315 -0.016414 -0.008780 1.87856 1.53663 6.44312 -0.003118 0.000481 -0.022586 6.23922 1.53663 5.66226 0.003118 0.000481 0.022586 -0.81486 2.07599 17.91748 0.003118 -0.000481 0.022586 4.93905 2.07599 18.59844 -0.003118 -0.000481 -0.022586 2.75179 2.37669 3.81296 0.008419 0.040882 0.033626 5.36599 2.37669 8.29242 -0.008419 0.040882 -0.033626 -1.68810 1.23593 20.54763 -0.008419 -0.040882 -0.033626 5.81229 1.23593 15.96829 0.008419 -0.040882 0.033626 7.87196 0.36786 3.68875 0.014324 0.034220 0.023949 0.24581 0.36786 8.41663 -0.014324 0.034220 -0.023949 3.30631 3.24476 20.57196 -0.014324 -0.034220 -0.023949 10.93246 3.24476 15.84407 0.014324 -0.034220 0.023949 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9196541730 eV energy without entropy= -505.9196541730 energy(sigma->0) = -505.91965417 d Force = 0.1719336E-02[ 0.250E-03, 0.319E-02] d Energy = 0.2081292E-02-0.362E-03 d Force =-0.3071247E+01[-0.307E+01,-0.307E+01] d Ewald =-0.3746589E+01 0.675E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2641594E-02 (-0.6413571E-01) number of electron 319.9999995 magnetization augmentation part 24.4809902 magnetization free energy = -0.505922323765E+03 energy without entropy= -0.505922323765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.8411182E-03 (-0.1216904E-02) number of electron 319.9999995 magnetization augmentation part 24.4759108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 1.0592 free energy = -0.505923164883E+03 energy without entropy= -0.505923164883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.8158820E-04 (-0.2414470E-04) number of electron 319.9999995 magnetization augmentation part 24.4759108 magnetization free energy = -0.505923083295E+03 energy without entropy= -0.505923083295E+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 -39.3624 2 -39.3624 3 -39.7260 4 -39.7260 5 -95.8247 6 -95.8247 7 -95.8247 8 -95.8247 9 -75.4842 10 -75.4842 11 -75.4842 12 -75.4842 13 -75.4275 14 -75.4275 15 -75.4275 16 -75.4275 17 -75.4237 18 -75.4237 19 -75.4237 20 -75.4237 21 -75.4676 22 -75.4676 23 -75.4676 24 -75.4676 25 -75.5032 26 -75.5032 27 -75.5032 28 -75.5032 29 -75.3400 30 -75.3400 31 -75.3400 32 -75.3400 33 -75.6616 34 -75.6616 35 -75.6616 36 -75.6616 37 -75.9771 38 -75.9771 39 -75.9771 40 -75.9771 41 -75.6697 42 -75.6697 43 -75.6697 44 -75.6697 45 -75.7300 46 -75.7300 47 -75.7300 48 -75.7300 49 -39.0550 50 -39.0550 51 -39.0550 52 -39.0550 53 -38.9874 54 -38.9873 55 -38.9874 56 -38.9873 57 -38.7847 58 -38.7847 59 -38.7847 60 -38.7847 61 -38.9405 62 -38.9404 63 -38.9405 64 -38.9404 65 -39.2736 66 -39.2736 67 -39.2736 68 -39.2736 69 -39.2556 70 -39.2556 71 -39.2556 72 -39.2556 73 -39.4116 74 -39.4116 75 -39.4116 76 -39.4116 77 -39.1201 78 -39.1201 79 -39.1201 80 -39.1201 81 -39.0174 82 -39.0175 83 -39.0174 84 -39.0175 85 -39.2750 86 -39.2751 87 -39.2750 88 -39.2751 89 -39.2561 90 -39.2561 91 -39.2561 92 -39.2561 93 -39.1843 94 -39.1843 95 -39.1843 96 -39.1843 E-fermi : -1.4253 XC(G=0): -8.1621 alpha+bet : -6.5380 Fermi energy: -1.4252577462 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 -24.1737 2.00000 4 -24.1728 2.00000 5 -20.7916 2.00000 6 -20.7874 2.00000 7 -20.6056 2.00000 8 -20.5877 2.00000 9 -20.5040 2.00000 10 -20.4928 2.00000 11 -20.3830 2.00000 12 -20.3735 2.00000 13 -20.3671 2.00000 14 -20.3519 2.00000 15 -20.3197 2.00000 16 -20.2854 2.00000 17 -20.2792 2.00000 18 -20.2761 2.00000 19 -20.2643 2.00000 20 -20.2496 2.00000 21 -20.1908 2.00000 22 -20.1898 2.00000 23 -20.1852 2.00000 24 -20.1822 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178 7.2523 0.00000 179 7.3668 0.00000 180 7.5390 0.00000 181 7.5992 0.00000 182 7.6440 0.00000 183 7.7126 0.00000 184 7.7244 0.00000 185 7.8603 0.00000 186 7.8701 0.00000 187 7.9054 0.00000 188 8.0237 0.00000 189 8.1477 0.00000 190 8.2126 0.00000 191 8.2895 0.00000 192 8.3084 0.00000 193 8.3974 0.00000 194 8.4328 0.00000 195 8.6006 0.00000 196 8.6267 0.00000 197 8.6743 0.00000 198 8.7633 0.00000 199 8.7926 0.00000 200 8.8356 0.00000 201 8.8926 0.00000 202 8.9825 0.00000 203 8.9915 0.00000 204 9.1270 0.00000 205 9.1350 0.00000 206 9.1819 0.00000 207 9.2246 0.00000 208 9.2349 0.00000 209 9.4036 0.00000 210 9.4243 0.00000 211 9.4294 0.00000 212 9.4758 0.00000 213 9.6726 0.00000 214 9.8247 0.00000 215 9.8639 0.00000 216 9.8743 0.00000 217 9.9675 0.00000 218 10.0305 0.00000 219 10.0622 0.00000 220 10.1801 0.00000 221 10.1932 0.00000 222 10.2492 0.00000 223 10.2923 0.00000 224 10.3224 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1707 2.00000 2 -24.1700 2.00000 3 -24.1693 2.00000 4 -24.1683 2.00000 5 -20.7618 2.00000 6 -20.7607 2.00000 7 -20.6318 2.00000 8 -20.6245 2.00000 9 -20.4988 2.00000 10 -20.4941 2.00000 11 -20.4618 2.00000 12 -20.4271 2.00000 13 -20.4196 2.00000 14 -20.3698 2.00000 15 -20.3329 2.00000 16 -20.3240 2.00000 17 -20.2949 2.00000 18 -20.2822 2.00000 19 -20.2786 2.00000 20 -20.2612 2.00000 21 -20.2397 2.00000 22 -20.2146 2.00000 23 -20.1889 2.00000 24 -20.1672 2.00000 25 -20.1396 2.00000 26 -20.1045 2.00000 27 -20.0978 2.00000 28 -20.0571 2.00000 29 -19.9080 2.00000 30 -19.9078 2.00000 31 -19.8929 2.00000 32 -19.8920 2.00000 33 -19.8751 2.00000 34 -19.8577 2.00000 35 -19.8454 2.00000 36 -19.8339 2.00000 37 -19.7482 2.00000 38 -19.7176 2.00000 39 -19.6805 2.00000 40 -19.6629 2.00000 41 -10.2823 2.00000 42 -10.2365 2.00000 43 -10.2032 2.00000 44 -10.1509 2.00000 45 -8.8409 2.00000 46 -8.8236 2.00000 47 -8.7260 2.00000 48 -8.7010 2.00000 49 -8.6634 2.00000 50 -8.6116 2.00000 51 -8.5635 2.00000 52 -8.5364 2.00000 53 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----------------------------------------------------------------------------------------------- -.116E-09 0.130E-10 0.116E-09 0.234E-12 0.497E-13 0.568E-12 -.167E-14 -.711E-14 0.622E-14 0.245E-10 -.197E-11 -.488E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 -1.99724 0.00000 12.20842 -0.000000 -0.000000 0.000000 4.05779 3.17968 6.05393 -0.000000 0.028122 0.000000 7.11697 0.43338 18.21206 0.000000 -0.028122 0.000000 8.30468 3.23302 2.92396 0.007325 0.004114 -0.009944 9.92373 3.23302 9.08333 -0.007325 0.004114 0.009944 2.87008 0.38004 21.34203 -0.007325 -0.004114 0.009944 1.25103 0.38004 15.18266 0.007325 -0.004114 -0.009944 2.24623 0.69080 3.27850 -0.026074 0.001226 -0.000436 5.86935 0.69080 8.82935 0.026074 0.001226 0.000436 8.92853 2.92226 20.98748 0.026074 -0.001226 0.000436 5.30541 2.92226 15.43664 -0.026074 -0.001226 -0.000436 9.32261 3.18564 4.00287 0.027213 -0.025568 0.026345 8.90579 3.18564 8.00441 -0.027213 -0.025568 -0.026345 1.85215 0.42742 20.26312 -0.027213 0.025568 -0.026345 2.26897 0.42742 16.26157 0.027213 0.025568 0.026345 8.95824 3.54335 1.60884 0.015331 0.035406 -0.022961 9.27017 3.54335 10.39845 -0.015331 0.035406 0.022961 2.21652 0.06971 22.65715 -0.015331 -0.035406 0.022961 1.90459 0.06971 13.86754 0.015331 -0.035406 -0.022961 7.61749 1.91065 2.79879 -0.030460 -0.024486 0.006424 10.61092 1.91065 9.20850 0.030460 -0.024486 -0.006424 3.55727 1.70241 21.46720 0.030460 0.024486 -0.006424 0.56384 1.70241 15.05749 -0.030460 0.024486 0.006424 10.81104 1.58539 1.04596 -0.009374 -0.004201 -0.009842 7.41737 1.58539 10.96133 0.009374 -0.004201 0.009842 0.36372 2.02766 23.22003 0.009374 0.004201 0.009842 3.75739 2.02766 13.30466 -0.009374 0.004201 -0.009842 5.16151 2.34656 1.59667 0.009487 0.008734 -0.006781 2.95407 2.34656 10.51118 -0.009487 0.008734 0.006781 6.01325 1.26649 22.66932 -0.009487 -0.008734 0.006781 8.22069 1.26649 13.75480 0.009487 -0.008734 -0.006781 8.12326 0.37736 0.42308 -0.039797 0.004585 0.027989 -0.00767 0.37736 11.68477 0.039797 0.004585 -0.027989 -2.00491 -0.37736 23.89319 0.039797 -0.004585 -0.027989 6.12602 -0.37736 12.63150 -0.039797 -0.004585 0.027989 7.79822 1.06270 6.78491 -0.025025 0.024978 0.017735 10.43018 1.06270 5.22238 0.025025 0.024978 -0.017735 3.37653 2.55036 17.48108 0.025025 -0.024978 -0.017735 0.74458 2.55036 19.04361 -0.025025 -0.024978 0.017735 2.75128 1.76336 6.82944 -0.014852 -0.016983 -0.038027 5.36430 1.76336 5.27841 0.014852 -0.016983 0.038027 8.42348 1.84970 17.43655 0.014852 0.016983 0.038027 5.81046 1.84970 18.98757 -0.014852 0.016983 -0.038027 13.00051 3.20126 4.23791 0.011919 -0.025119 -0.007548 5.22790 3.20126 7.76938 -0.011919 -0.025119 0.007548 -1.82575 0.41179 20.02808 -0.011919 0.025119 0.007548 5.94686 0.41179 16.49661 0.011919 0.025119 -0.007548 1.25422 1.36602 1.93232 -0.022934 -0.004928 -0.009273 6.86136 1.36602 10.17553 0.022934 -0.004928 0.009273 -0.19228 2.24704 22.43423 0.022934 0.004928 0.009273 4.31340 2.24704 14.09046 -0.022934 0.004928 -0.009273 10.20495 2.32991 1.28806 0.003545 -0.015089 0.000652 8.02346 2.32991 10.71923 -0.003545 -0.015089 -0.000652 0.96981 1.28315 22.97793 -0.003545 0.015089 -0.000652 3.15130 1.28315 13.54676 0.003545 0.015089 0.000652 4.65106 1.49820 1.58668 -0.005116 -0.021692 -0.006232 3.46452 1.49820 10.52117 0.005116 -0.021692 0.006232 6.52369 2.11486 22.67931 0.005116 0.021692 0.006232 7.71024 2.11486 13.74482 -0.005116 0.021692 -0.006232 5.97692 2.17786 2.12561 -0.014455 0.007395 -0.013648 2.13867 2.17786 9.98224 0.014455 0.007395 0.013648 5.19784 1.43519 22.14038 0.014455 -0.007395 0.013648 9.03609 1.43519 14.28375 -0.014455 -0.007395 -0.013648 7.86157 0.94957 1.17795 0.007371 -0.006885 -0.017815 0.25402 0.94957 10.92991 -0.007371 -0.006885 0.017815 3.31319 2.66349 23.08804 -0.007371 0.006885 0.017815 10.92074 2.66349 13.33608 0.007371 0.006885 -0.017815 7.34554 0.24147 -0.16053 0.023471 -0.001366 -0.017619 0.77005 0.24147 12.26838 -0.023471 -0.001366 0.017619 7.82369 3.37159 0.00968 -0.023471 0.001366 0.017619 10.40471 3.37159 11.99761 0.023471 0.001366 -0.017619 7.18223 0.71613 7.47826 0.023732 -0.006543 0.011045 0.93335 0.71613 4.62959 -0.023732 -0.006543 -0.011045 3.99253 2.89693 16.78772 -0.023732 0.006543 -0.011045 10.24140 2.89693 19.63640 0.023732 0.006543 0.011045 8.21873 1.86492 7.20936 -0.002650 -0.040539 -0.001652 10.00968 1.86492 4.79792 0.002650 -0.040539 0.001652 2.95603 1.74814 17.05663 0.002650 0.040539 0.001652 1.16508 1.74814 19.46806 -0.002650 0.040539 -0.001652 3.09096 0.96241 7.30411 -0.010136 0.009888 -0.007752 5.02463 0.96241 4.80375 0.010136 0.009888 0.007752 8.08380 2.65065 16.96188 0.010136 -0.009888 0.007752 6.15013 2.65065 19.46224 -0.010136 -0.009888 -0.007752 1.87757 1.53477 6.43971 0.004638 0.001878 -0.015887 6.23802 1.53477 5.66814 -0.004638 0.001878 0.015887 -0.81563 2.07828 17.92684 -0.004638 -0.001878 0.015887 4.93674 2.07828 18.59785 0.004638 -0.001878 -0.015887 2.75181 2.37828 3.81301 0.000185 0.004675 0.003347 5.36377 2.37828 8.29485 -0.000185 0.004675 -0.003347 -1.68987 1.23477 20.55355 -0.000185 -0.004675 -0.003347 5.81099 1.23477 15.97114 0.000185 -0.004675 0.003347 7.87157 0.36948 3.68888 0.012480 0.015350 0.030823 0.24402 0.36948 8.41898 -0.012480 0.015350 -0.030823 3.30319 3.24358 20.57711 -0.012480 -0.015350 -0.030823 10.93074 3.24358 15.84701 0.012480 -0.015350 0.030823 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9230832949 eV energy without entropy= -505.9230832949 energy(sigma->0) = -505.92308329 d Force = 0.3274934E-02[ 0.219E-02, 0.436E-02] d Energy = 0.3429122E-02-0.154E-03 d Force =-0.2285769E+01[-0.228E+01,-0.229E+01] d Ewald =-0.3081063E+01 0.795E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003429 1 .order -0.003334 -0.004353 -0.002314 (g-gl).g = 0.147E-01 g.g = 0.136E-01 gl.gl = 0.140E-01 g(Force) = 0.135E-01 g(Stress)= 0.121E-03 ortho = 0.483E-03 gamma = 1.05122 trial = 0.30814 opt step = 0.65778 (harmonic = 0.65778) maximal distance =0.01041643 next E = -505.924301 (d E = -0.00465) -------------------------------------------------------------------------------------------------------- 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 0.260 0.398 0.258 0.916 2 0.260 0.398 0.258 0.916 3 0.256 0.386 0.247 0.889 4 0.256 0.386 0.247 0.889 5 1.052 1.898 0.803 3.753 6 1.052 1.898 0.803 3.753 7 1.052 1.898 0.803 3.753 8 1.052 1.898 0.803 3.753 9 1.265 2.898 0.015 4.178 10 1.265 2.898 0.015 4.178 11 1.265 2.898 0.015 4.178 12 1.265 2.898 0.015 4.178 13 1.265 2.905 0.016 4.186 14 1.265 2.905 0.016 4.186 15 1.265 2.905 0.016 4.186 16 1.265 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 2.899 0.015 4.180 22 1.266 2.899 0.015 4.180 23 1.266 2.899 0.015 4.180 24 1.266 2.899 0.015 4.180 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 2.986 0.012 4.231 30 1.233 2.986 0.012 4.231 31 1.233 2.986 0.012 4.231 32 1.233 2.986 0.012 4.231 33 1.232 2.987 0.012 4.231 34 1.232 2.987 0.012 4.231 35 1.232 2.987 0.012 4.231 36 1.232 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 4.231 46 1.231 2.988 0.012 4.231 47 1.231 2.988 0.012 4.231 48 1.231 2.988 0.012 4.231 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 0.149 78 0.143 0.006 0.000 0.149 79 0.143 0.006 0.000 0.149 80 0.143 0.006 0.000 0.149 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 0.154 94 0.147 0.006 0.000 0.154 95 0.147 0.006 0.000 0.154 96 0.147 0.006 0.000 0.154 -------------------------------------------------- tot 62.17 127.46 4.77 194.40 total amount of memory used by VASP MPI-rank0 294705. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 161266. kBytes fftplans : 13141. kBytes grid : 60569. kBytes one-center: 778. kBytes wavefun : 28951. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 26822.367 User time (sec): 26794.573 System time (sec): 27.793 Elapsed time (sec): 26889.710 Maximum memory used (kb): 383016. Average memory used (kb): N/A Minor page faults: 600710 Major page faults: 0 Voluntary context switches: 4591