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 2023.03.17 14:57:02 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_D2_0.05_e4_accrate 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) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 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_D2_0.05_e4_accrate 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_D2_0.05_e4_accrate POSCAR = M6_341_700_D2_0.05_e4_accrate 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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EDIFF is reached ---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- Mg 5.710 1.364 S 5.570 1.683 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2834794 Edisp (eV): -5.89288 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 459.38564 459.38564 459.38564 Ewald -3374.65763 -2661.66142 -3588.95816 0.00000 -0.00000 1078.25709 Hartree 2785.94055 3032.86107 2780.59147 0.00000 -0.00000 413.34465 E(xc) -1514.56861 -1512.02315 -1515.01183 0.00006 0.00001 2.86327 Local -3769.83006 -4572.93712 -3643.91860 0.00044 -0.00001 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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 0.226096 0.000000 7.19690 0.43863 17.98697 -0.000000 -0.226096 0.000000 8.21287 3.20797 2.95178 0.131353 0.276857 -0.430213 9.88506 3.20797 9.03953 -0.131353 0.276857 0.430213 3.04550 0.38503 21.03085 -0.131353 -0.276857 0.430213 1.37330 0.38503 14.94310 0.131353 -0.276857 -0.430213 2.24092 0.67074 3.26188 -0.852860 0.788806 0.352194 5.88201 0.67074 8.72944 0.852860 0.788806 -0.352194 9.01744 2.92226 20.72075 0.852860 -0.788806 -0.352194 5.37635 2.92226 15.25319 -0.852860 -0.788806 0.352194 9.24285 3.17089 3.99119 0.923946 -0.083895 0.948368 8.85508 3.17089 8.00013 -0.923946 -0.083895 -0.948368 2.01552 0.42211 19.99144 -0.923946 0.083895 -0.948368 2.40328 0.42211 15.98251 0.923946 0.083895 0.948368 8.82784 3.51151 1.63873 0.403998 0.139507 -0.778390 9.27009 3.51151 10.35258 -0.403998 0.139507 0.778390 2.43053 0.08149 22.34390 -0.403998 -0.139507 0.778390 1.98827 0.08149 13.63005 0.403998 -0.139507 -0.778390 7.53492 1.90307 2.85777 -0.651414 -1.150898 -0.001756 10.56301 1.90307 9.13355 0.651414 -1.150898 0.001756 3.72344 1.68993 21.12486 0.651414 1.150898 0.001756 0.69536 1.68993 14.84909 -0.651414 1.150898 -0.001756 10.67305 1.55146 1.12311 4.290753 -13.833461 -15.334916 7.42488 1.55146 10.86821 -4.290753 -13.833461 15.334916 0.58531 2.04154 22.85953 -4.290753 13.833461 15.334916 3.83348 2.04154 13.11442 4.290753 13.833461 -15.334916 5.09292 2.33329 1.61211 -0.252022 18.446793 -6.514010 3.03001 2.33329 10.37920 0.252022 18.446793 6.514010 6.16544 1.25971 22.37052 0.252022 -18.446793 6.514010 8.22835 1.25971 13.60343 -0.252022 -18.446793 -6.514010 8.01550 0.37439 0.51419 17.033200 -8.079958 -2.303211 0.10744 0.37439 11.47713 -17.033200 -8.079958 2.303211 3.24287 3.21861 23.46844 -17.033200 8.079958 2.303211 11.15093 3.21861 12.50550 17.033200 8.079958 -2.303211 7.79747 1.03622 6.76118 8.922959 -3.534359 -18.451182 10.30046 1.03622 5.23013 -8.922959 -3.534359 18.451182 3.46089 2.55678 17.22145 -8.922959 3.534359 18.451182 0.95790 2.55678 18.75250 8.922959 3.534359 -18.451182 2.79139 1.73542 6.72905 17.733378 19.508402 -1.001085 5.33154 1.73542 5.26227 -17.733378 19.508402 1.001085 8.46697 1.85758 17.25359 -17.733378 -19.508402 1.001085 5.92682 1.85758 18.72036 17.733378 -19.508402 -1.001085 12.88666 3.16543 4.29961 4.395154 3.308072 14.877258 5.21127 3.16543 7.69171 -4.395154 3.308072 -14.877258 -1.62830 0.42757 19.68303 -4.395154 -3.308072 -14.877258 6.04709 0.42757 16.29092 4.395154 -3.308072 14.877258 11.12436 1.39408 1.79390 8.087963 -3.511485 10.654295 6.97358 1.39408 10.19742 -8.087963 -3.511485 -10.654295 0.13401 2.19892 22.18873 -8.087963 3.511485 -10.654295 4.28479 2.19892 13.78522 8.087963 3.511485 10.654295 10.25708 2.17017 1.33823 -12.296428 17.408776 4.855618 7.84085 2.17017 10.65309 12.296428 17.408776 -4.855618 1.00128 1.42283 22.64440 12.296428 -17.408776 -4.855618 3.41752 1.42283 13.32955 -12.296428 -17.408776 4.855618 4.74522 1.63122 1.63322 -9.905036 -17.806935 -0.095205 3.37771 1.63122 10.35810 9.905036 -17.806935 0.095205 6.51314 1.96178 22.34942 9.905036 17.806935 0.095205 7.88066 1.96178 13.62453 -9.905036 17.806935 -0.095205 5.77321 2.22047 2.08169 10.226688 -0.724166 6.746686 2.34973 2.22047 9.90962 -10.226688 -0.724166 -6.746686 5.48516 1.37253 21.90094 -10.226688 0.724166 -6.746686 8.90864 1.37253 14.07301 10.226688 0.724166 6.746686 7.83104 0.88388 1.09361 -4.002981 11.558929 13.378942 0.29189 0.88388 10.89771 4.002981 11.558929 -13.378942 3.42732 2.70912 22.88902 4.002981 -11.558929 -13.378942 10.96647 2.70912 13.08492 -4.002981 -11.558929 13.378942 7.40846 0.22995 0.01919 -13.282310 -3.345741 -11.071003 0.71447 0.22995 11.97213 13.282310 -3.345741 11.071003 3.84990 3.36305 23.96345 13.282310 3.345741 11.071003 10.54389 3.36305 12.01050 -13.282310 3.345741 -11.071003 7.26773 0.76172 7.25954 -14.714988 -7.802356 13.516258 0.85520 0.76172 4.73177 14.714988 -7.802356 -13.516258 3.99063 2.83128 16.72309 14.714988 7.802356 -13.516258 10.40317 2.83128 19.25086 -14.714988 7.802356 13.516258 8.12159 1.71745 7.09166 5.724338 11.421500 5.172660 9.97635 1.71745 4.89965 -5.724338 11.421500 -5.172660 3.13678 1.87555 16.89097 -5.724338 -11.421500 -5.172660 1.28202 1.87555 19.08298 5.724338 -11.421500 5.172660 3.03397 1.07790 7.09406 6.943449 -15.386890 9.165125 5.08897 1.07790 4.89725 -6.943449 -15.386890 -9.165125 8.22440 2.51510 16.88857 -6.943449 15.386890 -9.165125 6.16940 2.51510 19.08538 6.943449 15.386890 9.165125 2.08658 1.58092 6.51128 -24.709006 -4.254227 -8.022996 6.03635 1.58092 5.48003 24.709006 -4.254227 8.022996 9.17179 2.01208 17.47135 24.709006 4.254227 8.022996 5.22201 2.01208 18.50260 -24.709006 4.254227 -8.022996 12.74389 2.47917 3.90197 -2.857148 -13.873860 -7.816668 5.35404 2.47917 8.08934 2.857148 -13.873860 7.816668 -1.48552 1.11383 20.08066 2.857148 13.873860 7.816668 5.90432 1.11383 15.89329 -2.857148 13.873860 -7.816668 7.78930 0.23714 3.81804 -1.588239 10.505792 -7.269176 0.33363 0.23714 8.17328 1.588239 10.505792 7.269176 3.46906 3.35586 20.16460 1.588239 -10.505792 7.269176 10.92473 3.35586 15.80935 -1.588239 -10.505792 -7.269176 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -447.4049605734 eV energy without entropy= -447.4049605734 energy(sigma->0) = -447.40496057 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.6440531E+03 (-0.5094811E+04) number of electron 319.9999983 magnetization augmentation part 20.8650512 magnetization free energy = 0.202541074621E+03 energy without entropy= 0.202578331019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5349867E+03 (-0.5783357E+03) number of electron 319.9999977 magnetization augmentation part 31.4968072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5035 0.5035 free energy = -0.332445653780E+03 energy without entropy= -0.332419256142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.1643249E+03 (-0.3552644E+02) number of electron 319.9999984 magnetization augmentation part 23.8073069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4800 0.5717 0.3884 free energy = -0.168120706593E+03 energy without entropy= -0.168093258705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1519964E+02 (-0.6440883E+01) number of electron 319.9999986 magnetization augmentation part 21.1094324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4974 0.8540 0.3191 0.3191 free energy = -0.152921069309E+03 energy without entropy= -0.152895774719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.5806938E+01 (-0.3462353E+01) number of electron 319.9999993 magnetization augmentation part 19.0061481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6398 1.0049 0.6799 0.6799 0.1946 free energy = -0.147114131398E+03 energy without entropy= -0.147079147262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2243787E+01 (-0.2456608E+01) number of electron 319.9999983 magnetization augmentation part 21.6507462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7292 1.6723 0.7148 0.5366 0.5366 0.1854 free energy = -0.149357918893E+03 energy without entropy= -0.149279827651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4192 total energy-change (2. order) : 0.6159942E+01 (-0.2329867E+01) number of electron 319.9999985 magnetization augmentation part 20.1460791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7017 1.8218 0.6090 0.6090 0.4895 0.4895 0.1914 free energy = -0.143197976590E+03 energy without entropy= -0.143172416863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.3346935E+01 (-0.6637243E+00) number of electron 319.9999983 magnetization augmentation part 21.7059609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6801 1.9178 0.5789 0.5789 0.5908 0.5908 0.1911 0.3125 free energy = -0.139851041318E+03 energy without entropy= -0.139793283995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1538493E+01 (-0.2234388E+00) number of electron 319.9999984 magnetization augmentation part 20.3407203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6219 1.9127 0.5685 0.5685 0.5890 0.5890 0.3228 0.1903 0.2344 free energy = -0.138312548210E+03 energy without entropy= -0.138233030737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2087560E+00 (-0.5711437E-01) number of electron 319.9999983 magnetization augmentation part 20.6160698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6757 1.8990 0.7976 0.7976 0.6021 0.6021 0.4740 0.4740 0.1910 0.2437 free energy = -0.138103792219E+03 energy without entropy= -0.138033974796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.4537407E+00 (-0.1058995E+00) number of electron 319.9999983 magnetization augmentation part 20.9625914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7784 2.3933 1.1379 1.1379 0.6278 0.6278 0.5507 0.5507 0.3282 0.1914 0.2384 free energy = -0.138557532901E+03 energy without entropy= -0.138467104941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.3324273E+00 (-0.3223592E+00) number of electron 319.9999986 magnetization augmentation part 20.1682454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7501 2.4342 1.1874 1.1874 0.6018 0.6018 0.6483 0.4441 0.4441 0.1914 0.2554 0.2554 free energy = -0.138225105627E+03 energy without entropy= -0.138142224219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1684190E+00 (-0.4308657E-01) number of electron 319.9999986 magnetization augmentation part 20.2343614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7458 2.4170 1.2119 1.2119 0.5720 0.5720 0.5722 0.5722 0.5394 0.5394 0.1914 0.3012 0.2491 free energy = -0.138056686662E+03 energy without entropy= -0.137964514482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.8542971E-01 (-0.2013201E-01) number of electron 319.9999985 magnetization augmentation part 20.5206703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7553 2.4840 1.2413 1.2413 0.6881 0.6881 0.6366 0.6366 0.5019 0.5019 0.4586 0.1914 0.2984 0.2509 free energy = -0.137971256957E+03 energy without entropy= -0.137886132092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3209776E-01 (-0.9068034E-02) number of electron 319.9999985 magnetization augmentation part 20.5654042 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8092 2.6161 1.6805 1.2339 0.9288 0.9288 0.6459 0.5480 0.5480 0.5107 0.5107 0.4375 0.1914 0.2987 0.2502 free energy = -0.138003354713E+03 energy without entropy= -0.137909963441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.6356699E-02 (-0.1693573E-02) number of electron 319.9999985 magnetization augmentation part 20.5063513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8311 2.7583 1.9201 1.0819 1.0819 1.1441 0.5514 0.5514 0.6239 0.5476 0.5476 0.4594 0.4594 0.1914 0.2975 0.2506 free energy = -0.138009711413E+03 energy without entropy= -0.137915929655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.1626252E-01 (-0.1983690E-02) number of electron 319.9999985 magnetization augmentation part 20.5174951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8380 2.6967 1.9232 1.2423 1.0640 1.0640 0.7548 0.7548 0.5938 0.5938 0.5196 0.5196 0.4714 0.4714 0.1914 0.2977 0.2505 free energy = -0.137993448894E+03 energy without entropy= -0.137903398895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3253577E-02 (-0.1436420E-02) number of electron 319.9999985 magnetization augmentation part 20.5090890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8251 2.6405 1.7058 1.7058 1.0513 1.0513 0.8247 0.8247 0.5609 0.5609 0.5227 0.5227 0.4963 0.4963 0.1914 0.2506 0.2971 0.3233 free energy = -0.137990195317E+03 energy without entropy= -0.137904740882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1055901E-02 (-0.3230865E-03) number of electron 319.9999985 magnetization augmentation part 20.5327865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8622 2.6239 1.7514 1.7514 1.2820 1.2820 0.8599 0.8599 0.5721 0.5721 0.6428 0.6428 0.5230 0.5230 0.4471 0.4471 0.1914 0.2975 0.2506 free energy = -0.137989139417E+03 energy without entropy= -0.137904607159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1922272E-02 (-0.1856415E-03) number of electron 319.9999985 magnetization augmentation part 20.5357925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 2.6375 1.9398 1.9398 1.4124 1.4124 0.9334 0.9334 0.8094 0.8094 0.5761 0.5761 0.5222 0.5222 0.5295 0.4439 0.4439 0.1914 0.2975 0.2506 free energy = -0.137987217144E+03 energy without entropy= -0.137901645534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3364848E-03 (-0.6929953E-04) number of electron 319.9999985 magnetization augmentation part 20.5432160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 2.6301 2.2922 2.2922 1.4002 1.4002 0.9370 0.9370 0.8059 0.8059 0.5717 0.5717 0.5207 0.5207 0.1914 0.6230 0.5662 0.2506 0.2975 0.4433 0.4433 free energy = -0.137986880660E+03 energy without entropy= -0.137901826046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3642377E-03 (-0.3871292E-04) number of electron 319.9999985 magnetization augmentation part 20.5502287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9478 2.6276 2.3359 2.3359 1.5109 1.5109 1.0664 1.0664 0.8982 0.8982 0.7565 0.5728 0.5728 0.5221 0.5221 0.1914 0.2506 0.2975 0.5847 0.4493 0.4493 0.4843 free energy = -0.137986516422E+03 energy without entropy= -0.137901048666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3059876E-04 (-0.9052113E-05) number of electron 319.9999985 magnetization augmentation part 20.5502287 magnetization free energy = -0.137986547021E+03 energy without entropy= -0.137901143393E+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 -38.2736 2 -38.2736 3 -44.5314 4 -44.5314 5 -95.8395 6 -95.8395 7 -95.8395 8 -95.8395 9 -80.2744 10 -80.2744 11 -80.2744 12 -80.2744 13 -78.6246 14 -78.6246 15 -78.6246 16 -78.6246 17 -82.4522 18 -82.4522 19 -82.4522 20 -82.4522 21 -79.1367 22 -79.1367 23 -79.1367 24 -79.1367 25 -77.2032 26 -77.2032 27 -77.2032 28 -77.2032 29 -75.0757 30 -75.0757 31 -75.0757 32 -75.0757 33 -78.1548 34 -78.1548 35 -78.1548 36 -78.1548 37 -77.2798 38 -77.2798 39 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0.000000 -1.68637 -0.00000 13.03908 -0.000000 -0.000000 0.000000 4.73506 3.60350 6.67970 0.000000 101.063603 -0.000000 8.62695 0.48694 19.87895 -0.000000 -101.063603 0.000000 9.28686 3.66732 3.46561 -0.241573 -0.469548 4.012958 11.33977 3.66732 10.21412 0.241573 -0.469548 -4.012958 4.07515 0.42313 23.09304 0.241573 0.469548 -4.012958 2.02224 0.42313 16.34453 -0.241573 0.469548 4.012958 2.56562 0.80693 3.65227 -4.228199 5.338930 1.308316 6.90451 0.80693 9.70714 4.228199 5.338930 -1.308316 10.79639 3.28352 22.90638 4.228199 -5.338930 -1.308316 6.45750 3.28352 16.85151 -4.228199 -5.338930 1.308316 10.51711 3.60529 4.70794 6.044570 -1.126686 6.621989 10.10951 3.60529 8.97178 -6.044570 -1.126686 -6.621989 2.84490 0.48515 21.85071 -6.044570 1.126686 -6.621989 3.25250 0.48515 17.58687 6.044570 1.126686 6.621989 9.94667 4.00534 2.03314 3.941119 2.567775 -5.843902 10.67995 4.00534 11.64659 -3.941119 2.567775 5.843902 3.41534 0.08511 24.52551 -3.941119 -2.567775 5.843902 2.68206 0.08511 14.91206 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7.475469 1.372708 3.97097 3.10487 19.88127 10.823005 -7.475469 1.372708 2.12642 3.10487 19.55631 -10.823005 -7.475469 -1.372708 4.29339 3.04712 7.41474 -51.035637 -58.873533 82.370157 5.17674 3.04712 5.94466 51.035637 -58.873533 -82.370157 9.06862 1.04332 19.14391 51.035637 58.873533 -82.370157 8.18527 1.04332 20.61399 -51.035637 58.873533 82.370157 14.81130 3.78537 5.90124 -9.755431 3.052505 -9.842411 5.81533 3.78537 7.77849 9.755431 3.052505 9.842411 -1.44929 0.30508 20.65741 9.755431 -3.052505 9.842411 7.54668 0.30508 18.78016 -9.755431 -3.052505 -9.842411 1.79600 1.39424 2.57043 -0.380730 0.087721 0.224194 7.67412 1.39424 10.78897 0.380730 0.087721 -0.224194 0.40951 2.69621 23.66789 0.380730 -0.087721 -0.224194 5.68789 2.69621 15.76968 -0.380730 -0.087721 0.224194 10.85901 3.42675 2.02801 0.083349 -0.143923 -0.675517 9.76761 3.42675 11.65172 -0.083349 -0.143923 0.675517 2.50300 0.66370 24.53064 -0.083349 0.143923 0.675517 3.59440 0.66370 14.90693 0.083349 0.143923 -0.675517 4.82513 0.87907 1.91604 -0.150611 0.204544 -0.574001 4.64500 0.87907 11.44336 0.150611 0.204544 0.574001 8.53688 3.21137 24.64261 0.150611 -0.204544 0.574001 8.71701 3.21137 15.11529 -0.150611 -0.204544 -0.574001 7.08612 2.48812 2.83068 -0.756206 0.020879 -0.448855 2.38401 2.48812 10.52873 0.756206 0.020879 0.448855 6.27589 1.60232 23.72797 0.756206 -0.020879 0.448855 10.97800 1.60232 16.02992 -0.756206 -0.020879 -0.448855 8.59845 1.64109 2.14489 -0.618802 0.521780 3.081124 0.87168 1.64109 11.21451 0.618802 0.521780 -3.081124 4.76356 2.44936 24.41376 0.618802 -0.521780 -3.081124 12.49033 2.44936 15.34414 -0.618802 -0.521780 3.081124 7.55276 0.07803 -0.34513 0.354264 0.094538 1.987002 1.91737 0.07803 13.70453 -0.354264 0.094538 -1.987002 9.18199 4.01241 0.82561 -0.354264 -0.094538 -1.987002 11.44464 4.01241 12.85412 0.354264 -0.094538 1.987002 7.58865 0.43866 8.85273 -0.649616 0.863560 1.226107 1.88148 0.43866 4.50668 0.649616 0.863560 -1.226107 5.77336 3.65179 17.70593 0.649616 -0.863560 -1.226107 11.48053 3.65179 22.05197 -0.649616 -0.863560 1.226107 9.62817 2.58252 8.28874 0.495146 1.956694 0.733737 10.99846 2.58252 5.39098 -0.495146 1.956694 -0.733737 3.73384 1.50792 18.26991 -0.495146 -1.956694 -0.733737 2.36355 1.50792 21.16767 0.495146 -1.956694 0.733737 4.00998 0.38206 8.34027 0.979376 -1.625717 0.763975 5.46015 0.38206 5.01914 -0.979376 -1.625717 -0.763975 9.35203 3.70839 18.21838 -0.979376 1.625717 -0.763975 7.90186 3.70839 21.53951 0.979376 1.625717 0.763975 1.19717 1.56615 6.71845 -3.768612 -2.077371 -0.429914 8.27296 1.56615 6.64095 3.768612 -2.077371 0.429914 1.00835 2.52430 19.51987 3.768612 2.077371 0.429914 5.08905 2.52430 19.91770 -3.768612 2.077371 -0.429914 3.05588 2.06043 3.93484 -0.899293 -0.294566 0.208026 6.41425 2.06043 9.42456 0.899293 -0.294566 -0.208026 -0.85037 2.03001 22.30348 0.899293 0.294566 -0.208026 6.94776 2.03001 17.13409 -0.899293 0.294566 0.208026 8.73756 0.84697 4.03519 -0.420828 0.750625 -0.299079 0.73257 0.84697 9.32422 0.420828 0.750625 0.299079 4.62445 3.24348 22.52346 0.420828 -0.750625 0.299079 12.62944 3.24348 17.23443 -0.420828 -0.750625 -0.299079 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -141.3630268419 eV energy without entropy= -141.2776232141 energy(sigma->0) = -141.32032503 d Force = 0.3693675E+03[-0.685E+03, 0.142E+04] d Energy =-0.3060419E+03 0.675E+03 d Force =-0.1008545E+04[-0.110E+05, 0.896E+04] d Ewald =-0.3817181E+04 0.281E+04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 306.041934 1 .order -425.938992-1358.418796 506.540811 (g-gl).g = 0.136E+04 g.g = 0.136E+04 gl.gl = 0.000E+00 g(Force) = 0.127E+04 g(Stress)= 0.871E+02 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.72839 (harmonic = 0.72839) maximal distance =0.86826186 next E = -942.134610 (d E =-494.72965) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8753047E+02 (-0.1003432E+04) number of electron 319.9999999 magnetization augmentation part 17.3861225 magnetization free energy = -0.225516981503E+03 energy without entropy= -0.225486487623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.9927289E+02 (-0.9832404E+02) number of electron 319.9999998 magnetization augmentation part 25.3701207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5964 0.5964 free energy = -0.324789874365E+03 energy without entropy= -0.324789874360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.6715669E+02 (-0.9008598E+01) number of electron 320.0000002 magnetization augmentation part 19.3530113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4911 0.4911 0.4911 free energy = -0.257633188010E+03 energy without entropy= -0.257581837279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5403449E+01 (-0.3102702E+01) number of electron 319.9999998 magnetization augmentation part 21.2525635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5103 0.6016 0.6016 0.3278 free energy = -0.252229738966E+03 energy without entropy= -0.252183413773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.3459483E+01 (-0.1177628E+01) number of electron 320.0000000 magnetization augmentation part 20.4933600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5267 0.7612 0.7612 0.3841 0.2001 free energy = -0.255689222337E+03 energy without entropy= -0.255628407866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6059193E+01 (-0.7542351E+00) number of electron 319.9999999 magnetization augmentation part 20.5024907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6317 1.1095 1.1095 0.4685 0.2932 0.1778 free energy = -0.249630029173E+03 energy without entropy= -0.249590745598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1577864E+01 (-0.7878370E+00) number of electron 319.9999997 magnetization augmentation part 18.9718802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6267 1.2052 1.2052 0.6801 0.2821 0.1939 0.1939 free energy = -0.251207893164E+03 energy without entropy= -0.251173849204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2824025E+01 (-0.3030480E+00) number of electron 320.0000001 magnetization augmentation part 20.2343584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6312 1.5844 1.0870 0.5207 0.5207 0.3321 0.1867 0.1867 free energy = -0.248383868424E+03 energy without entropy= -0.248323963356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) :-0.4294513E+00 (-0.3977478E+00) number of electron 319.9999997 magnetization augmentation part 19.4143346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6939 2.2657 1.1544 0.5436 0.5436 0.3852 0.3188 0.1702 0.1702 free energy = -0.248813319746E+03 energy without entropy= -0.248773606935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1191755E+01 (-0.9304654E-01) number of electron 319.9999998 magnetization augmentation part 19.8940095 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7049 2.3289 1.1764 0.7112 0.7112 0.3588 0.3588 0.3540 0.1722 0.1722 free energy = -0.247621564250E+03 energy without entropy= -0.247512736219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5791985E+00 (-0.1020789E+00) number of electron 319.9999998 magnetization augmentation part 19.6601273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7010 2.2989 1.1830 0.8224 0.8224 0.5752 0.3364 0.3147 0.3147 0.1711 0.1711 free energy = -0.248200762780E+03 energy without entropy= -0.248160195818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6554790E+00 (-0.4093373E-01) number of electron 319.9999998 magnetization augmentation part 19.9598393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7253 2.4218 1.2739 0.8752 0.8752 0.6995 0.5484 0.3317 0.3053 0.3053 0.1711 0.1711 free energy = -0.247545283784E+03 energy without entropy= -0.247437823704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1817297E-02 (-0.2102438E-01) number of electron 319.9999999 magnetization augmentation part 20.1974167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6826 2.4354 1.3716 0.8313 0.8313 0.5035 0.5035 0.3460 0.3460 0.3402 0.3402 0.1711 0.1711 free energy = -0.247547101081E+03 energy without entropy= -0.247453953715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1511249E-01 (-0.6879955E-02) number of electron 319.9999999 magnetization augmentation part 20.1538521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7023 2.3613 1.1866 0.8938 0.8938 0.8750 0.8750 0.5103 0.3576 0.3076 0.3076 0.1710 0.1710 0.2193 free energy = -0.247531988586E+03 energy without entropy= -0.247426856936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.1245454E-01 (-0.1760784E-02) number of electron 319.9999999 magnetization augmentation part 20.1196029 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 2.3426 1.1865 1.1865 0.9612 0.9612 0.7496 0.4793 0.4793 0.3650 0.3138 0.3138 0.1711 0.1711 0.2847 free energy = -0.247544443126E+03 energy without entropy= -0.247437582737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.1372159E-01 (-0.9874172E-03) number of electron 319.9999999 magnetization augmentation part 20.1748110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8175 2.1910 2.1910 1.8161 1.0482 0.8405 0.6452 0.6452 0.6682 0.6346 0.3577 0.3106 0.3106 0.1711 0.1711 0.2611 free energy = -0.247530721532E+03 energy without entropy= -0.247423014457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.7199311E-03 (-0.7283224E-03) number of electron 319.9999999 magnetization augmentation part 20.1845023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8043 2.0618 2.0618 1.4629 1.4629 0.9637 0.7848 0.7848 0.5941 0.5941 0.5098 0.1711 0.1711 0.3613 0.3111 0.3111 0.2628 free energy = -0.247531441463E+03 energy without entropy= -0.247420297794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1512938E-02 (-0.3386800E-03) number of electron 319.9999999 magnetization augmentation part 20.1842372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8131 1.9402 1.9402 1.9217 1.0770 1.0770 0.9451 0.9451 0.5908 0.5908 0.6038 0.6038 0.1711 0.1711 0.3599 0.3109 0.3109 0.2626 free energy = -0.247529928525E+03 energy without entropy= -0.247420144891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.5050727E-03 (-0.2262360E-04) number of electron 319.9999999 magnetization augmentation part 20.1816000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8636 2.4992 2.0819 1.5874 1.3276 1.3276 1.0404 0.8075 0.8075 0.6415 0.6415 0.5977 0.5977 0.1711 0.1711 0.3603 0.3109 0.3109 0.2627 free energy = -0.247530433597E+03 energy without entropy= -0.247420560838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1408971E-03 (-0.3792495E-04) number of electron 319.9999999 magnetization augmentation part 20.1670909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8715 2.6580 2.0949 1.5835 1.5835 1.3693 1.0649 0.7705 0.7705 0.7140 0.6121 0.6121 0.5689 0.5689 0.1711 0.1711 0.3109 0.3109 0.3601 0.2627 free energy = -0.247530292700E+03 energy without entropy= -0.247420003529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1358142E-03 (-0.2537040E-04) number of electron 319.9999999 magnetization augmentation part 20.1702399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 2.6237 1.9918 1.7727 1.7727 1.1640 1.1640 0.7719 0.7719 0.7600 0.6986 0.6986 0.6115 0.6115 0.5772 0.1711 0.1711 0.3602 0.3109 0.3109 0.2627 free energy = -0.247530156886E+03 energy without entropy= -0.247420466010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3538213E-04 (-0.2353490E-05) number of electron 319.9999999 magnetization augmentation part 20.1702399 magnetization free energy = -0.247530192268E+03 energy without entropy= -0.247420543892E+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 -36.6168 2 -36.6168 3 -37.6052 4 -37.6052 5 -97.9089 6 -97.9089 7 -97.9089 8 -97.9089 9 -79.8050 10 -79.8050 11 -79.8050 12 -79.8050 13 -78.6671 14 -78.6671 15 -78.6671 16 -78.6671 17 -81.1434 18 -81.1434 19 -81.1434 20 -81.1434 21 -78.9458 22 -78.9458 23 -78.9458 24 -78.9458 25 -75.9104 26 -75.9104 27 -75.9104 28 -75.9104 29 -74.9284 30 -74.9284 31 -74.9284 32 -74.9284 33 -76.0098 34 -76.0098 35 -76.0098 36 -76.0098 37 -76.3000 38 -76.3000 39 -76.3000 40 -76.3000 41 -75.2006 42 -75.2006 43 -75.2006 44 -75.2006 45 -75.8886 46 -75.8886 47 -75.8886 48 -75.8886 49 -38.2584 50 -38.2584 51 -38.2584 52 -38.2584 53 -39.9959 54 -39.9959 55 -39.9959 56 -39.9959 57 -40.2503 58 -40.2504 59 -40.2503 60 -40.2504 61 -37.9479 62 -37.9479 63 -37.9479 64 -37.9479 65 -38.7621 66 -38.7621 67 -38.7621 68 -38.7621 69 -38.3258 70 -38.3258 71 -38.3258 72 -38.3258 73 -39.8089 74 -39.8089 75 -39.8089 76 -39.8089 77 -38.2056 78 -38.2056 79 -38.2056 80 -38.2056 81 -39.0179 82 -39.0179 83 -39.0179 84 -39.0179 85 -38.0751 86 -38.0751 87 -38.0751 88 -38.0751 89 -38.5240 90 -38.5240 91 -38.5240 92 -38.5240 93 -38.0235 94 -38.0235 95 -38.0235 96 -38.0235 E-fermi : -0.2109 XC(G=0): -7.6909 alpha+bet : -5.3110 Fermi energy: -0.2108937936 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2275 2.00000 2 -26.2274 2.00000 3 -26.2259 2.00000 4 -26.2258 2.00000 5 -23.6060 2.00000 6 -23.6055 2.00000 7 -23.6047 2.00000 8 -23.6043 2.00000 9 -22.3960 2.00000 10 -22.3959 2.00000 11 -22.3950 2.00000 12 -22.3949 2.00000 13 -21.8740 2.00000 14 -21.8737 2.00000 15 -21.8714 2.00000 16 -21.8711 2.00000 17 -20.2521 2.00000 18 -20.2521 2.00000 19 -19.7658 2.00000 20 -19.7658 2.00000 21 -19.2266 2.00000 22 -19.2266 2.00000 23 -18.5375 2.00000 24 -18.5375 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177 0.8206 0.00000 178 0.9341 0.00000 179 1.0281 0.00000 180 1.0363 0.00000 181 1.1480 0.00000 182 1.2297 0.00000 183 1.4095 0.00000 184 1.5476 0.00000 185 1.5551 0.00000 186 1.6031 0.00000 187 1.7157 0.00000 188 1.7181 0.00000 189 1.7310 0.00000 190 1.7815 0.00000 191 1.9735 0.00000 192 1.9939 0.00000 193 2.0209 0.00000 194 2.1209 0.00000 195 2.1989 0.00000 196 2.2015 0.00000 197 2.2038 0.00000 198 2.2071 0.00000 199 2.2475 0.00000 200 2.3274 0.00000 201 2.3844 0.00000 202 2.4367 0.00000 203 2.4510 0.00000 204 2.4719 0.00000 205 2.4762 0.00000 206 2.4786 0.00000 207 2.5990 0.00000 208 2.6050 0.00000 209 2.9049 0.00000 210 2.9082 0.00000 211 2.9567 0.00000 212 3.0034 0.00000 213 3.3638 0.00000 214 3.3825 0.00000 215 3.4086 0.00000 216 3.4145 0.00000 217 3.6939 0.00000 218 3.6990 0.00000 219 3.7743 0.00000 220 3.7983 0.00000 221 3.8356 0.00000 222 3.8576 0.00000 223 3.8836 0.00000 224 3.8846 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -26.2271 2.00000 2 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1.44042 1.86297 0.045874 -0.533276 0.792158 0.71445 1.44042 11.12485 -0.045874 -0.533276 -0.792158 4.40087 2.51491 23.99601 -0.045874 0.533276 -0.792158 12.07619 2.51491 14.73413 0.045874 0.533276 0.792158 7.50756 0.11785 -0.25072 1.109958 0.089599 0.936856 1.59666 0.11785 13.23854 -1.109958 0.089599 -0.936856 8.74583 3.83749 0.60070 -1.109958 -0.089599 -0.936856 11.19398 3.83749 12.62044 1.109958 -0.089599 0.936856 7.49725 0.52302 8.42265 -0.628360 0.654693 1.101582 1.60697 0.52302 4.56517 0.628360 0.654693 -1.101582 5.29339 3.43231 17.43633 0.628360 -0.654693 -1.101582 11.18367 3.43231 21.29381 -0.628360 -0.654693 1.101582 9.22159 2.35250 7.96568 0.312683 -0.155231 -0.600645 10.71822 2.35250 5.25545 -0.312683 -0.155231 0.600645 3.56905 1.60283 17.89330 -0.312683 0.155231 0.600645 2.07242 1.60283 20.60352 0.312683 0.155231 -0.600645 3.74834 0.56440 8.00517 1.067116 -0.548867 0.692491 5.35588 0.56440 4.98265 -1.067116 -0.548867 -0.692491 9.04230 3.39094 17.85381 -1.067116 0.548867 -0.692491 7.43476 3.39094 20.87633 1.067116 0.548867 0.692491 1.42874 1.56832 6.65748 -3.813570 -1.922469 -1.182879 7.67547 1.56832 6.33034 3.813570 -1.922469 1.182879 0.52631 2.38702 18.96818 3.813570 1.922469 1.182879 5.11517 2.38702 19.52864 -3.813570 1.922469 -1.182879 2.97613 2.16816 3.92332 -0.041079 0.640546 1.101232 6.12809 2.16816 9.06450 0.041079 0.640546 -1.101232 -1.02108 1.78717 21.70234 0.041079 -0.640546 -1.101232 6.66255 1.78717 16.79448 -0.041079 -0.640546 1.101232 8.47873 0.68588 3.97389 0.497049 -0.835329 1.899873 0.62549 0.68588 9.01393 -0.497049 -0.835329 -1.899873 4.31191 3.26946 21.88509 -0.497049 0.835329 -1.899873 12.16515 3.26946 16.84505 0.497049 0.835329 1.899873 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -251.4306809831 eV energy without entropy= -251.3210326072 energy(sigma->0) = -251.37585680 d Force = 0.1342558E+03[ 0.105E+03, 0.164E+03] d Energy = 0.1100677E+03 0.242E+02 d Force = 0.2173205E+04[ 0.175E+04, 0.260E+04] d Ewald = 0.2394525E+04-0.221E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5368419E+02 (-0.3244191E+03) number of electron 320.0000008 magnetization augmentation part 18.6404809 magnetization free energy = -0.301214342589E+03 energy without entropy= -0.301184532532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.2564524E+02 (-0.2196233E+02) number of electron 320.0000005 magnetization augmentation part 23.4321992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4556 0.4556 free energy = -0.326859587364E+03 energy without entropy= -0.326837098655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2193885E+02 (-0.1901348E+01) number of electron 320.0000007 magnetization augmentation part 20.6931654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6542 0.6542 0.6542 free energy = -0.304920734473E+03 energy without entropy= -0.304895107282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1259142E+02 (-0.4172259E+01) number of electron 320.0000010 magnetization augmentation part 20.6923135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5259 0.8166 0.4432 0.3180 free energy = -0.317512152113E+03 energy without entropy= -0.317507380279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1428662E+02 (-0.5785271E+00) number of electron 320.0000007 magnetization augmentation part 21.2038045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5838 1.2067 0.5993 0.2647 0.2647 free energy = -0.303225533871E+03 energy without entropy= -0.303202701219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.4594246E+00 (-0.2455759E+00) number of electron 320.0000009 magnetization augmentation part 20.4573948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5809 1.3183 0.5357 0.4289 0.4289 0.1928 free energy = -0.303684958499E+03 energy without entropy= -0.303634153836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1147010E+01 (-0.1184018E+00) number of electron 320.0000008 magnetization augmentation part 20.5535868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5578 1.3470 0.5476 0.5476 0.4461 0.2608 0.1975 free energy = -0.302537948528E+03 energy without entropy= -0.302470738487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1165907E+00 (-0.7726847E-01) number of electron 320.0000008 magnetization augmentation part 20.7004440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6166 1.7630 0.6589 0.6589 0.4159 0.4159 0.2017 0.2017 free energy = -0.302421357861E+03 energy without entropy= -0.302360028680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2519013E-02 (-0.5860538E-01) number of electron 320.0000008 magnetization augmentation part 20.5658469 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7012 1.9864 1.0523 0.9154 0.4181 0.4181 0.4350 0.1921 0.1921 free energy = -0.302418838848E+03 energy without entropy= -0.302343417672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.3539325E-01 (-0.7774536E-01) number of electron 320.0000008 magnetization augmentation part 20.6848549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7051 2.0889 1.2337 0.7053 0.7053 0.4946 0.3708 0.3708 0.1884 0.1884 free energy = -0.302454232101E+03 energy without entropy= -0.302401251776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1279746E+00 (-0.3333012E-01) number of electron 320.0000008 magnetization augmentation part 20.5967024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6949 2.2040 1.3121 0.7069 0.7069 0.5220 0.3802 0.3802 0.3596 0.1883 0.1883 free energy = -0.302326257489E+03 energy without entropy= -0.302246596427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2335624E-02 (-0.1008813E-02) number of electron 320.0000008 magnetization augmentation part 20.5878377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7030 2.3175 1.3047 0.7829 0.7829 0.4930 0.4930 0.4560 0.3630 0.3630 0.1884 0.1884 free energy = -0.302328593113E+03 energy without entropy= -0.302246934786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1355910E-02 (-0.2755358E-03) number of electron 320.0000008 magnetization augmentation part 20.5559990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7776 2.2420 2.0279 0.8884 0.8884 0.6652 0.6652 0.4775 0.3724 0.3724 0.3553 0.1883 0.1883 free energy = -0.302329949023E+03 energy without entropy= -0.302247070731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4106881E-02 (-0.4976115E-02) number of electron 320.0000008 magnetization augmentation part 20.5828689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7731 2.2510 2.2510 0.8729 0.8729 0.6106 0.6106 0.6604 0.4512 0.3778 0.3778 0.1883 0.1883 0.3380 free energy = -0.302325842142E+03 energy without entropy= -0.302242201184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2719937E-02 (-0.4113369E-03) number of electron 320.0000008 magnetization augmentation part 20.5681472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8120 2.6766 2.0387 0.9912 0.9912 0.8492 0.6395 0.6395 0.6221 0.4469 0.3774 0.3774 0.1883 0.1883 0.3424 free energy = -0.302323122205E+03 energy without entropy= -0.302237719322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.2558329E-03 (-0.3267560E-03) number of electron 320.0000008 magnetization augmentation part 20.5553288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8123 2.6556 2.0437 1.3932 0.9463 0.7817 0.7817 0.6083 0.6083 0.1883 0.1883 0.3792 0.3792 0.4426 0.4426 0.3458 free energy = -0.302323378038E+03 energy without entropy= -0.302237327942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2569855E-03 (-0.3169773E-04) number of electron 320.0000008 magnetization augmentation part 20.5567935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8474 2.7189 2.1836 1.6781 0.9103 0.9103 0.7734 0.7734 0.6140 0.6140 0.1883 0.1883 0.3775 0.3775 0.4744 0.4340 0.3429 free energy = -0.302323121053E+03 energy without entropy= -0.302236999368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.7515873E-04 (-0.1200744E-04) number of electron 320.0000008 magnetization 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17.64884 -0.881553 -1.230737 0.022363 7.17467 3.21556 20.50655 0.881553 -1.230737 -0.022363 1.55502 1.56894 6.62185 -2.474976 -1.116351 -1.127759 7.34457 1.56894 6.15816 2.474976 -1.116351 1.127759 0.25996 2.31084 18.66118 2.474976 1.116351 1.127759 5.12654 2.31084 19.30954 -2.474976 1.116351 -1.127759 2.93094 2.22646 3.91604 0.704930 1.758788 2.052187 5.96864 2.22646 8.86398 -0.704930 1.758788 -2.052187 -1.11596 1.65331 21.36700 -0.704930 -1.758788 -2.052187 6.50247 1.65331 16.60372 0.704930 -1.758788 2.052187 8.33357 0.59726 3.93887 1.026030 -1.911061 3.175765 0.56602 0.59726 8.84115 -1.026030 -1.911061 -3.175765 4.13754 3.28251 21.52883 -1.026030 1.911061 -3.175765 11.90509 3.28251 16.62655 1.026030 1.911061 3.175765 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -306.4917314395 eV energy without entropy= -306.4055764038 energy(sigma->0) = -306.44865392 d Force = 0.5847323E+02[ 0.576E+02, 0.594E+02] d Energy = 0.5506105E+02 0.341E+01 d Force = 0.8519215E+03[ 0.714E+03, 0.990E+03] d Ewald = 0.9958807E+03-0.144E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7384643E+02 (-0.1113357E+04) number of electron 319.9999986 magnetization augmentation part 19.2664282 magnetization free energy = -0.376169554737E+03 energy without entropy= -0.376169554737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.6329953E+02 (-0.8931963E+02) number of electron 319.9999982 magnetization augmentation part 24.3281835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6106 0.6106 free energy = -0.439469083379E+03 energy without entropy= -0.439469083379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1311901E+02 (-0.3243450E+01) number of electron 319.9999983 magnetization augmentation part 22.5583618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0884 0.8306 1.3463 free energy = -0.426350069792E+03 energy without entropy= -0.426350069792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1758602E+01 (-0.1672258E+01) number of electron 319.9999984 magnetization augmentation part 21.8711129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 2.2028 0.8882 0.8882 free energy = -0.424591467778E+03 energy without entropy= -0.424591467778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1344222E+00 (-0.7865087E-01) number of electron 319.9999984 magnetization augmentation part 22.0361512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 2.4917 0.8945 0.8945 0.9823 free energy = -0.424457045566E+03 energy without entropy= -0.424457045566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1365796E-01 (-0.2382123E-01) number of electron 319.9999984 magnetization augmentation part 21.9309447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 2.6932 1.3333 0.8398 0.8398 0.9254 free energy = -0.424443387605E+03 energy without entropy= -0.424443387605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8354198E-02 (-0.3458026E-02) number of electron 319.9999984 magnetization augmentation part 21.9594362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 3.2176 1.8642 0.9534 0.8644 0.8644 0.6736 free energy = -0.424435033407E+03 energy without entropy= -0.424435033407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1299848E-02 (-0.1173919E-02) number of electron 319.9999984 magnetization augmentation part 21.9688475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 2.5555 1.9179 1.1382 1.1382 0.8473 0.8473 0.7123 free energy = -0.424433733559E+03 energy without entropy= -0.424433733559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4582101E-03 (-0.3081747E-03) number of electron 319.9999984 magnetization augmentation part 21.9584092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 2.7549 1.7701 1.7701 0.9551 0.8662 0.8662 0.7192 0.7192 free energy = -0.424433275349E+03 energy without entropy= -0.424433275349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.3334398E-04 (-0.2327611E-04) number of electron 319.9999984 magnetization augmentation part 21.9584092 magnetization free energy = -0.424433308693E+03 energy without entropy= -0.424433308693E+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 -37.3786 2 -37.3786 3 -37.4407 4 -37.4407 5 -97.5604 6 -97.5604 7 -97.5604 8 -97.5604 9 -77.2637 10 -77.2637 11 -77.2637 12 -77.2637 13 -76.9570 14 -76.9570 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0.00000 0.00000 0.00000 0.00000 0.00000 vdW -6.05059 -6.23104 -6.48664 0.00000 0.00000 0.04525 ------------------------------------------------------------------------------------- Total -62.84203 -104.44463 -71.07911 0.00000 0.00000 -40.31519 in kB -106.10747 -176.35261 -120.01561 0.00000 0.00000 -68.07136 external pressure = -134.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 948.89 direct lattice vectors reciprocal lattice vectors 10.315564896 0.000000000 0.092332366 0.096813700 -0.133819083 0.014209443 5.157782448 3.736387879 0.046166183 0.000000000 0.267638166 0.000000000 -3.608609732 0.000000000 24.586668266 -0.000363573 0.000000000 0.040619087 length of vectors 10.315978111 6.369100838 24.850076874 0.165778008 0.267638166 0.040620714 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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3.80818 3.30189 20.85548 -1.264364 2.703667 -3.663491 11.41003 3.30189 16.20918 1.264364 2.703667 3.663491 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -429.2972719679 eV energy without entropy= -429.2972719679 energy(sigma->0) = -429.29727197 d Force = 0.1129215E+03[ 0.118E+03, 0.108E+03] d Energy = 0.1228055E+03-0.988E+01 d Force = 0.7848016E+03[ 0.235E+03, 0.133E+04] d Ewald = 0.1120758E+04-0.336E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5197410E+02 (-0.3189843E+03) number of electron 320.0000003 magnetization augmentation part 22.3033934 magnetization free energy = -0.476407375576E+03 energy without entropy= -0.476407375576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.8147891E+01 (-0.1178047E+02) number of electron 320.0000003 magnetization augmentation part 23.4555618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8739 0.8739 free energy = -0.484555266329E+03 energy without entropy= -0.484555266329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.8563263E+00 (-0.2446276E+00) number of electron 320.0000003 magnetization augmentation part 23.3406942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 1.0081 1.7867 free energy = -0.483698940072E+03 energy without entropy= -0.483698940072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.3994972E+00 (-0.1581987E+00) number of electron 320.0000003 magnetization augmentation part 23.2373623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2919 1.9500 0.9628 0.9628 free energy = -0.483299442888E+03 energy without entropy= -0.483299442888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1531489E-01 (-0.2355098E-01) number of electron 320.0000003 magnetization augmentation part 23.2721409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 2.0118 1.0367 1.0367 0.8822 free energy = -0.483284127995E+03 energy without entropy= -0.483284127995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1658314E-02 (-0.2945315E-02) number of electron 320.0000003 magnetization augmentation part 23.2685000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2784 1.8512 1.8512 0.9228 0.8834 0.8834 free energy = -0.483285786309E+03 energy without entropy= -0.483285786309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.5071682E-03 (-0.2518187E-03) number of electron 320.0000003 magnetization augmentation part 23.2697463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 2.4606 2.4606 0.9179 0.9179 0.9841 0.9841 free energy = -0.483285279141E+03 energy without entropy= -0.483285279141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.8866519E-04 (-0.2011273E-03) number of electron 320.0000003 magnetization augmentation part 23.2652245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 2.7365 2.0520 1.3251 1.0140 0.8389 0.9625 0.9625 free energy = -0.483285367806E+03 energy without entropy= -0.483285367806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.5829892E-04 (-0.4803594E-04) number of electron 320.0000003 magnetization augmentation part 23.2652245 magnetization free energy = -0.483285309507E+03 energy without entropy= -0.483285309507E+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 -38.0552 2 -38.0552 3 -38.3167 4 -38.3167 5 -96.2248 6 -96.2248 7 -96.2248 8 -96.2248 9 -75.8581 10 -75.8581 11 -75.8581 12 -75.8581 13 -75.7237 14 -75.7237 15 -75.7237 16 -75.7237 17 -76.1070 18 -76.1070 19 -76.1070 20 -76.1070 21 -75.7253 22 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3.31018 20.51951 -0.705946 1.168121 -1.800504 11.16210 3.31018 15.99980 0.705946 1.168121 1.800504 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -488.6049267802 eV energy without entropy= -488.6049267802 energy(sigma->0) = -488.60492678 d Force = 0.5234143E+02[ 0.446E+02, 0.601E+02] d Energy = 0.5930765E+02-0.697E+01 d Force =-0.6723012E+02[-0.254E+03, 0.119E+03] d Ewald = 0.1026081E+03-0.170E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1530560E+02 (-0.8638131E+02) number of electron 319.9999995 magnetization augmentation part 23.8739247 magnetization free energy = -0.498590970542E+03 energy without entropy= -0.498590970542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1875264E+01 (-0.2491459E+01) number of electron 319.9999995 magnetization augmentation part 24.2630518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 1.0503 free energy = -0.500466234287E+03 energy without entropy= -0.500466234287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2956390E+00 (-0.5132412E-01) number of electron 319.9999995 magnetization augmentation part 24.2958633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 1.0836 1.8344 free energy = -0.500170595241E+03 energy without entropy= -0.500170595241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8700711E-01 (-0.3007987E-01) number of electron 319.9999995 magnetization augmentation part 24.2511380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 2.1422 0.9738 0.9738 free energy = -0.500083588128E+03 energy without entropy= -0.500083588128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1630974E-02 (-0.5119264E-02) number of electron 319.9999995 magnetization augmentation part 24.2539939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2143 2.0557 0.9269 0.9269 0.9474 free energy = -0.500085219102E+03 energy without entropy= -0.500085219102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.4568311E-03 (-0.3669265E-03) number of electron 319.9999995 magnetization augmentation part 24.2541608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3040 1.9677 1.4847 1.0018 1.0330 1.0330 free energy = -0.500084762271E+03 energy without entropy= -0.500084762271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2586052E-03 (-0.8514661E-04) number of electron 319.9999995 magnetization augmentation part 24.2535580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 2.4195 2.4195 0.9694 0.9694 0.9819 0.9819 free energy = -0.500084503665E+03 energy without entropy= -0.500084503665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.9402371E-05 (-0.4593343E-04) number of electron 319.9999995 magnetization augmentation part 24.2535580 magnetization free energy = -0.500084513068E+03 energy without entropy= -0.500084513068E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge 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----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 -1.84013 -0.00000 12.06682 -0.000000 -0.000000 0.000000 4.11001 3.18746 6.04495 0.000000 1.066101 0.000000 7.29995 0.44139 18.12331 -0.000000 -1.066101 0.000000 8.29032 3.24197 2.98796 -0.231636 -0.247497 0.619990 9.98983 3.24197 9.12503 0.231636 -0.247497 -0.619990 3.11963 0.38688 21.18031 0.231636 0.247497 -0.619990 1.42013 0.38688 15.04324 -0.231636 0.247497 0.619990 2.26220 0.68309 3.29018 -0.159632 0.212641 0.181651 5.95781 0.68309 8.79972 0.159632 0.212641 -0.181651 9.14776 2.94575 20.87808 0.159632 -0.212641 -0.181651 5.45215 2.94575 15.36855 -0.159632 -0.212641 0.181651 9.33791 3.20193 4.04558 0.132489 -0.063384 0.026567 8.94225 3.20193 8.06741 -0.132489 -0.063384 -0.026567 2.07205 0.42692 20.12269 -0.132489 0.063384 -0.026567 2.46771 0.42692 16.10086 0.132489 0.063384 0.026567 8.90903 3.54755 1.66573 0.579155 0.176679 -0.546386 9.37112 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0.625204 7.84809 0.31488 3.81656 0.119467 0.972922 -0.226044 0.37192 0.31488 8.27334 -0.119467 0.972922 0.226044 3.56187 3.31397 20.35170 -0.119467 -0.972922 0.226044 11.03803 3.31397 15.89493 0.119467 -0.972922 -0.226044 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.6737100829 eV energy without entropy= -505.6737100829 energy(sigma->0) = -505.67371008 d Force = 0.1514507E+02[ 0.779E+01, 0.225E+02] d Energy = 0.1706878E+02-0.192E+01 d Force =-0.1883926E+03[-0.249E+03,-0.128E+03] d Ewald =-0.1061782E+03-0.822E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.6616164E+00 (-0.1492188E+02) number of electron 319.9999990 magnetization augmentation part 24.5951785 magnetization free energy = -0.500746120050E+03 energy without entropy= -0.500746120050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3008635E+00 (-0.4195839E+00) number of electron 319.9999990 magnetization augmentation part 24.7426027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 1.0977 free energy = -0.501046983518E+03 energy without entropy= -0.501046983518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6535259E-01 (-0.9972174E-02) number of electron 319.9999990 magnetization augmentation part 24.7620564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4510 1.1339 1.7681 free energy = -0.500981630924E+03 energy without entropy= -0.500981630924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1566819E-01 (-0.5460773E-02) number of electron 319.9999990 magnetization augmentation part 24.7455465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4142 2.2346 1.0040 1.0040 free energy = -0.500965962731E+03 energy without entropy= -0.500965962731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3656497E-03 (-0.8904889E-03) number of electron 319.9999990 magnetization augmentation part 24.7449727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2161 2.1097 0.9310 0.9310 0.8927 free energy = -0.500966328381E+03 energy without entropy= -0.500966328381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.1532915E-03 (-0.4722605E-04) number of electron 319.9999990 magnetization augmentation part 24.7445036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3962 2.1737 1.4945 0.9981 1.1574 1.1574 free energy = -0.500966175089E+03 energy without entropy= -0.500966175089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change 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-.348E-02 -.173E+02 0.460E+02 -.471E+02 0.192E+02 -.557E+02 0.544E+02 -.162E+01 0.735E+01 -.594E+01 -.626E-03 0.270E-02 -.348E-02 0.173E+02 0.460E+02 0.471E+02 -.192E+02 -.557E+02 -.544E+02 0.162E+01 0.735E+01 0.594E+01 0.626E-03 0.270E-02 0.348E-02 ----------------------------------------------------------------------------------------------- -.216E-10 -.468E-10 -.505E-10 -.131E-12 0.384E-12 -.199E-12 0.311E-14 0.888E-15 0.888E-15 -.206E-12 0.207E-12 -.988E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 -1.84499 -0.00000 12.03607 0.000000 -0.000000 -0.000000 4.09024 3.17432 6.02487 -0.000000 0.841670 -0.000000 7.25798 0.43993 18.06778 -0.000000 -0.841670 -0.000000 8.25880 3.22853 2.97283 -0.161156 -0.119105 0.356333 9.94713 3.22853 9.09060 0.161156 -0.119105 -0.356333 3.08941 0.38571 21.11983 0.161156 0.119105 -0.356333 1.40108 0.38571 15.00206 -0.161156 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-1.390384 0.524384 -0.847277 6.27053 2.61823 19.21662 1.390384 0.524384 0.847277 1.97036 1.56587 6.48312 0.998452 1.303458 -0.091300 6.21011 1.56587 5.56663 -0.998452 1.303458 0.091300 -0.64761 2.04838 17.59585 -0.998452 -1.303458 0.091300 5.13810 2.04838 18.52603 0.998452 -1.303458 -0.091300 2.76697 2.41425 3.88313 -0.121830 -1.328265 -0.427425 5.41351 2.41425 8.16662 0.121830 -1.328265 0.427425 -1.44422 1.19999 20.19585 0.121830 1.328265 0.427425 5.93471 1.19999 15.92604 -0.121830 1.328265 -0.427425 7.81974 0.29880 3.80927 -0.206323 2.317421 -1.369439 0.36073 0.29880 8.24047 0.206323 2.317421 1.369439 3.52847 3.31545 20.28338 0.206323 -2.317421 1.369439 10.98748 3.31545 15.85218 -0.206323 -2.317421 -1.369439 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.6648962381 eV energy without entropy= -506.6648962381 energy(sigma->0) = -506.66489624 d Force = 0.1005609E+01[-0.118E+01, 0.319E+01] d Energy = 0.9911862E+00 0.144E-01 d Force =-0.1135623E+03[-0.125E+03,-0.102E+03] d Ewald =-0.8089346E+02-0.327E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2196094E+00 (-0.1525188E+01) number of electron 319.9999991 magnetization augmentation part 24.6322888 magnetization free energy = -0.501185784468E+03 energy without entropy= -0.501185784468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2898521E-01 (-0.4210836E-01) number of electron 319.9999991 magnetization augmentation part 24.5881220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 1.1307 free energy = -0.501214769675E+03 energy without entropy= -0.501214769675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6611777E-02 (-0.1010709E-02) number of electron 319.9999991 magnetization augmentation part 24.5772646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4706 1.1121 1.8292 free energy = -0.501208157898E+03 energy without entropy= -0.501208157898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1391314E-02 (-0.5687125E-03) number of electron 319.9999991 magnetization augmentation part 24.5795462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3940 2.1596 1.0112 1.0112 free energy = -0.501206766583E+03 energy without entropy= -0.501206766583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5133993E-04 (-0.8594048E-04) number of electron 319.9999991 magnetization augmentation part 24.5795462 magnetization free energy = -0.501206817923E+03 energy without entropy= -0.501206817923E+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 -38.5926 2 -38.5926 3 -38.9593 4 -38.9593 5 -95.4308 6 -95.4308 7 -95.4308 8 -95.4308 9 -75.0765 10 -75.0765 11 -75.0765 12 -75.0765 13 -75.0249 14 -75.0249 15 -75.0249 16 -75.0249 17 -75.1316 18 -75.1316 19 -75.1316 20 -75.1316 21 -75.0367 22 -75.0367 23 -75.0367 24 -75.0367 25 -75.6753 26 -75.6753 27 -75.6753 28 -75.6753 29 -75.4391 30 -75.4391 31 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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2783418 Edisp (eV): -5.66407 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 451.13601 451.13601 451.13601 Ewald -3712.28781 -2942.69948 -3608.24509 0.00000 0.00000 956.08434 Hartree 2594.37533 2902.45133 2712.86399 0.00001 -0.00001 426.55017 E(xc) -1478.34666 -1475.13458 -1478.44574 0.00005 0.00001 3.06162 Local -3393.64311 -4337.78318 -3623.15319 0.00043 -0.00000 -1237.79053 n-local -846.59031 -851.68324 -856.14533 -0.00044 0.00052 3.91819 augment 215.78858 207.65543 217.43957 -0.00032 0.00009 -9.81560 Kinetic 6193.98758 6071.37298 6218.43608 -0.00141 0.00020 -140.70647 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.76584 -7.64100 -7.78989 0.00000 0.00000 0.02880 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3.14760 1.81831 16.94676 -1.063053 -1.591641 -0.568964 1.35858 1.81831 19.20750 1.063053 -1.591641 0.568964 3.11147 0.99035 7.18493 1.237740 0.112594 0.538174 5.08159 0.99035 4.87760 -1.237740 0.112594 -0.538174 8.25640 2.62854 16.93180 -1.237740 -0.112594 -0.538174 6.28628 2.62854 19.23913 1.237740 -0.112594 0.538174 1.96330 1.56596 6.48566 1.615107 1.482512 0.089064 6.22976 1.56596 5.57688 -1.615107 1.482512 -0.089064 -0.63194 2.05293 17.61440 -1.615107 -1.482512 -0.089064 5.13812 2.05293 18.53985 1.615107 -1.482512 0.089064 2.76988 2.41110 3.88376 0.027924 -0.781255 -0.061193 5.42319 2.41110 8.17878 -0.027924 -0.781255 0.061193 -1.43851 1.20780 20.21630 -0.027924 0.781255 0.061193 5.94469 1.20780 15.93796 0.027924 0.781255 -0.061193 7.82877 0.30393 3.81159 -0.096110 1.851792 -0.982169 0.36430 0.30393 8.25094 0.096110 1.851792 0.982169 3.53911 3.31497 20.30514 0.096110 -1.851792 0.982169 11.00358 3.31497 15.86579 -0.096110 -1.851792 -0.982169 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.8708870217 eV energy without entropy= -506.8708870217 energy(sigma->0) = -506.87088702 d Force = 0.1271130E+00[-0.123E+00, 0.377E+00] d Energy = 0.2059908E+00-0.789E-01 d Force = 0.3884271E+02[ 0.376E+02, 0.401E+02] d Ewald = 0.2843664E+02 0.104E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.6699972E-03 (-0.1734782E-01) number of electron 319.9999991 magnetization augmentation part 24.5927294 magnetization free energy = -0.501206096586E+03 energy without entropy= -0.501206096586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3135114E-03 (-0.4578971E-03) number of electron 319.9999991 magnetization augmentation part 24.5977768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2252 1.2252 free energy = -0.501206410098E+03 energy without entropy= -0.501206410098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.8497299E-04 (-0.1280355E-04) number of electron 319.9999991 magnetization augmentation part 24.5977768 magnetization free energy = -0.501206325125E+03 energy without entropy= -0.501206325125E+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 -38.5954 2 -38.5954 3 -38.9619 4 -38.9619 5 -95.4243 6 -95.4243 7 -95.4243 8 -95.4243 9 -75.0698 10 -75.0698 11 -75.0698 12 -75.0698 13 -75.0190 14 -75.0191 15 -75.0190 16 -75.0191 17 -75.1228 18 -75.1228 19 -75.1228 20 -75.1228 21 -75.0309 22 -75.0309 23 -75.0309 24 -75.0309 25 -75.6813 26 -75.6813 27 -75.6813 28 -75.6813 29 -75.4445 30 -75.4445 31 -75.4445 32 -75.4445 33 -75.7620 34 -75.7620 35 -75.7620 36 -75.7620 37 -76.1555 38 -76.1555 39 -76.1555 40 -76.1555 41 -75.9227 42 -75.9228 43 -75.9227 44 -75.9228 45 -75.8531 46 -75.8531 47 -75.8531 48 -75.8531 49 -39.6516 50 -39.6516 51 -39.6516 52 -39.6516 53 -39.0784 54 -39.0785 55 -39.0784 56 -39.0785 57 -38.6876 58 -38.6876 59 -38.6876 60 -38.6876 61 -39.3583 62 -39.3582 63 -39.3583 64 -39.3582 65 -39.7728 66 -39.7728 67 -39.7728 68 -39.7728 69 -39.3491 70 -39.3491 71 -39.3491 72 -39.3491 73 -39.9825 74 -39.9825 75 -39.9825 76 -39.9825 77 -39.8050 78 -39.8050 79 -39.8050 80 -39.8050 81 -39.3347 82 -39.3347 83 -39.3347 84 -39.3347 85 -39.0871 86 -39.0871 87 -39.0871 88 -39.0871 89 -39.4683 90 -39.4683 91 -39.4683 92 -39.4683 93 -39.7884 94 -39.7884 95 -39.7884 96 -39.7884 E-fermi : -1.1023 XC(G=0): -8.2090 alpha+bet : -6.6556 Fermi energy: -1.1022554832 k-point 1 : 0.0000 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0.00000 204 9.1723 0.00000 205 9.2917 0.00000 206 9.3525 0.00000 207 9.3946 0.00000 208 9.5182 0.00000 209 9.5359 0.00000 210 9.6231 0.00000 211 9.6572 0.00000 212 9.6946 0.00000 213 9.7567 0.00000 214 9.8297 0.00000 215 9.8976 0.00000 216 10.0423 0.00000 217 10.0665 0.00000 218 10.1240 0.00000 219 10.1596 0.00000 220 10.2100 0.00000 221 10.2637 0.00000 222 10.3035 0.00000 223 10.3169 0.00000 224 10.5104 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8607 2.00000 2 -23.8596 2.00000 3 -23.8590 2.00000 4 -23.8575 2.00000 5 -21.3174 2.00000 6 -21.3172 2.00000 7 -21.1459 2.00000 8 -21.1455 2.00000 9 -20.8754 2.00000 10 -20.8656 2.00000 11 -20.8223 2.00000 12 -20.8164 2.00000 13 -20.7873 2.00000 14 -20.7791 2.00000 15 -20.6789 2.00000 16 -20.6641 2.00000 17 -20.6222 2.00000 18 -20.5790 2.00000 19 -20.5338 2.00000 20 -20.5097 2.00000 21 -20.5075 2.00000 22 -20.5062 2.00000 23 -20.4320 2.00000 24 -20.4315 2.00000 25 -20.3240 2.00000 26 -20.2995 2.00000 27 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0.107491 -1.898955 1.021907 11.00185 3.31502 15.86433 -0.107491 -1.898955 -1.021907 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.8741332015 eV energy without entropy= -506.8741332015 energy(sigma->0) = -506.87413320 d Force = 0.1047053E-01[ 0.779E-02, 0.131E-01] d Energy = 0.3246180E-02 0.722E-02 d Force =-0.4048894E+01[-0.406E+01,-0.403E+01] d Ewald =-0.2932873E+01-0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4317788E+01 (-0.1341592E+03) number of electron 320.0000013 magnetization augmentation part 24.9913294 magnetization free energy = -0.496888621974E+03 energy without entropy= -0.496888621974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2143877E+01 (-0.4117512E+01) number of electron 320.0000013 magnetization augmentation part 24.4903207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 1.3063 free energy = -0.499032498726E+03 energy without entropy= -0.499032498726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5923949E+00 (-0.4253390E+00) number of electron 320.0000012 magnetization augmentation part 24.1228671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2477 0.9786 1.5169 free energy = -0.498440103787E+03 energy without entropy= -0.498440103787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.8590632E-01 (-0.3780784E-01) number of electron 320.0000013 magnetization augmentation part 24.2249454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 2.2062 1.0043 1.0043 free energy = -0.498354197471E+03 energy without entropy= -0.498354197471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6893478E-02 (-0.9314249E-02) number of electron 320.0000013 magnetization augmentation part 24.2361957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 2.1047 0.9934 0.9934 1.0634 free energy = -0.498347303993E+03 energy without entropy= -0.498347303993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3706226E-03 (-0.1068681E-02) number of electron 320.0000013 magnetization augmentation part 24.2400646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 1.9460 1.9460 1.1285 0.9299 0.9299 free energy = -0.498346933370E+03 energy without entropy= -0.498346933370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2336258E-03 (-0.4253986E-03) number of electron 320.0000013 magnetization augmentation part 24.2381645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 2.1996 2.1996 0.9481 0.9481 0.9863 0.9863 free energy = -0.498347166996E+03 energy without entropy= -0.498347166996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.1863022E-03 (-0.9504472E-04) number of electron 320.0000013 magnetization augmentation part 24.2401553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 2.4461 2.4461 1.0971 1.0971 0.9574 0.9574 0.7737 free energy = -0.498346980694E+03 energy without entropy= -0.498346980694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2975013E-04 (-0.3203442E-04) number of electron 320.0000013 magnetization augmentation part 24.2401553 magnetization free energy = -0.498347010444E+03 energy without entropy= -0.498347010444E+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 -39.0692 2 -39.0692 3 -39.2070 4 -39.2070 5 -95.9829 6 -95.9829 7 -95.9829 8 -95.9829 9 -75.7316 10 -75.7316 11 -75.7316 12 -75.7316 13 -75.5985 14 -75.5985 15 -75.5985 16 -75.5985 17 -75.1265 18 -75.1265 19 -75.1265 20 -75.1265 21 -75.8070 22 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1.556936 -0.686479 -1.871750 8.33951 1.88600 7.28801 -0.557203 -1.896173 -1.320977 10.05118 1.88600 4.95071 0.557203 -1.896173 1.320977 3.14387 1.76527 17.12452 0.557203 1.896173 1.320977 1.43220 1.76527 19.46182 -0.557203 1.896173 -1.320977 3.19578 0.99500 7.29903 -0.217939 0.116920 -0.003788 5.07571 0.99500 4.91373 0.217939 0.116920 0.003788 8.28760 2.65627 17.11350 0.217939 -0.116920 0.003788 6.40766 2.65627 19.49881 -0.217939 -0.116920 -0.003788 2.03677 1.63605 6.56388 -10.104872 -2.190317 -3.843887 6.23471 1.63605 5.64888 10.104872 -2.190317 3.843887 -0.67260 2.01522 17.82269 10.104872 2.190317 3.843887 5.24866 2.01522 18.76366 -10.104872 2.190317 -3.843887 2.79557 2.39414 3.92522 0.151832 0.095935 0.251900 5.47591 2.39414 8.28754 -0.151832 0.095935 -0.251900 -1.43140 1.25712 20.46135 -0.151832 -0.095935 -0.251900 6.00746 1.25712 16.12500 0.151832 -0.095935 0.251900 7.89180 0.38574 3.82047 0.565715 -2.066005 1.956849 0.37968 0.38574 8.39229 -0.565715 -2.066005 -1.956849 3.59157 3.26552 20.59207 -0.565715 2.066005 -1.956849 11.10369 3.26552 16.02025 0.565715 2.066005 1.956849 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -503.8173142456 eV energy without entropy= -503.8173142456 energy(sigma->0) = -503.81731425 d Force =-0.3556234E+01[-0.188E+02, 0.117E+02] d Energy =-0.3056819E+01-0.499E+00 d Force = 0.1847437E+03[ 0.122E+03, 0.247E+03] d Ewald = 0.8475415E+02 0.100E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 3.056819 1 .order 3.410854 -12.209448 19.031157 (g-gl).g = 0.155E+02 g.g = 0.151E+02 gl.gl = 0.136E+04 g(Force) = 0.144E+02 g(Stress)= 0.719E+00 ortho =-0.382E+00 gamma = 0.01138 trial = 0.81021 opt step = 0.32994 (harmonic = 0.31665) maximal distance =0.05690915 next E = -509.384091 (d E = -2.50996) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.5184627E+01 (-0.4764806E+02) number of electron 319.9999997 magnetization augmentation part 24.0788678 magnetization free energy = -0.503531607765E+03 energy without entropy= -0.503531607765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.4470391E+00 (-0.1763132E+01) number of electron 319.9999997 magnetization augmentation part 24.4546862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0760 1.0760 free energy = -0.503978646907E+03 energy without entropy= -0.503978646907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1743097E+00 (-0.6625304E-01) number of electron 319.9999997 magnetization augmentation part 24.4529806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 1.0494 1.8294 free energy = -0.503804337168E+03 energy without entropy= -0.503804337168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4483762E-01 (-0.2617326E-01) number of electron 319.9999997 magnetization augmentation part 24.4083985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 2.1394 0.9748 0.9748 free energy = -0.503759499545E+03 energy without entropy= -0.503759499545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4957875E-03 (-0.3454985E-02) number of electron 319.9999997 magnetization augmentation part 24.4186253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2828 2.1541 1.0604 1.0604 0.8561 free energy = -0.503759003758E+03 energy without entropy= -0.503759003758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.9448603E-04 (-0.6039844E-03) number of electron 319.9999997 magnetization augmentation part 24.4227620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 1.7825 1.7825 0.9969 0.9603 0.9603 free energy = -0.503758909272E+03 energy without entropy= -0.503758909272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.9016211E-04 (-0.6149357E-04) number of electron 319.9999997 magnetization augmentation part 24.4227620 magnetization free energy = -0.503758819110E+03 energy without entropy= -0.503758819110E+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 -38.7951 2 -38.7951 3 -39.0627 4 -39.0627 5 -95.6429 6 -95.6429 7 -95.6429 8 -95.6429 9 -75.3276 10 -75.3276 11 -75.3276 12 -75.3276 13 -75.2414 14 -75.2414 15 -75.2414 16 -75.2414 17 -75.1084 18 -75.1084 19 -75.1084 20 -75.1084 21 -75.3349 22 -75.3349 23 -75.3349 24 -75.3349 25 -75.6665 26 -75.6665 27 -75.6665 28 -75.6665 29 -75.4801 30 -75.4801 31 -75.4801 32 -75.4801 33 -75.7467 34 -75.7467 35 -75.7467 36 -75.7467 37 -75.9600 38 -75.9600 39 -75.9600 40 -75.9600 41 -75.9381 42 -75.9381 43 -75.9381 44 -75.9381 45 -75.7795 46 -75.7795 47 -75.7795 48 -75.7795 49 -39.0851 50 -39.0851 51 -39.0851 52 -39.0851 53 -39.3757 54 -39.3757 55 -39.3757 56 -39.3757 57 -39.0740 58 -39.0740 59 -39.0740 60 -39.0740 61 -39.0462 62 -39.0462 63 -39.0462 64 -39.0462 65 -39.1842 66 -39.1842 67 -39.1842 68 -39.1842 69 -39.4206 70 -39.4206 71 -39.4206 72 -39.4206 73 -39.2640 74 -39.2640 75 -39.2640 76 -39.2640 77 -39.0625 78 -39.0625 79 -39.0625 80 -39.0625 81 -39.3425 82 -39.3425 83 -39.3425 84 -39.3425 85 -39.8841 86 -39.8842 87 -39.8841 88 -39.8842 89 -39.3573 90 -39.3573 91 -39.3573 92 -39.3573 93 -39.0587 94 -39.0587 95 -39.0587 96 -39.0587 E-fermi : -1.2192 XC(G=0): -8.1765 alpha+bet : -6.5766 Fermi energy: -1.2192112611 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8453 2.00000 2 -23.8441 2.00000 3 -23.8432 2.00000 4 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2751276 Edisp (eV): -5.58768 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 445.93815 445.93815 445.93815 Ewald -3662.24456 -2980.46128 -3668.01092 0.00000 -0.00000 976.56003 Hartree 2589.76406 2877.25267 2689.58756 0.00000 -0.00000 410.33084 E(xc) -1474.43249 -1471.39593 -1474.50333 0.00004 0.00001 3.19173 Local -3417.26813 -4281.15617 -3552.58234 0.00043 -0.00001 -1231.89518 n-local -845.56493 -847.83469 -850.33765 -0.00054 0.00010 3.96262 augment 214.34486 207.57123 216.70794 0.00027 0.00008 -10.13185 Kinetic 6167.06583 6059.90726 6195.91970 -0.00130 0.00023 -149.28100 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.73887 -7.64392 -7.81393 0.00000 0.00000 0.07869 ------------------------------------------------------------------------------------- Total 9.86392 2.17732 -5.09481 0.00000 0.00000 2.81589 in kB 17.84804 3.93969 -9.21868 0.00000 0.00000 5.09514 external pressure = 4.19 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 885.46 direct lattice vectors reciprocal lattice vectors 10.069478881 0.000000000 0.020267913 0.099279537 -0.137673464 0.015137085 5.034739441 3.631781937 0.010133956 0.000000000 0.275346928 0.000000000 -3.690559812 0.000000000 24.205259777 -0.000083130 0.000000000 0.041300660 length of vectors 10.069499279 6.207942007 24.484991987 0.170409919 0.275346928 0.041300744 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.243E-13 -.690E-13 0.836E-14 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0.42732 18.17421 -0.000000 -0.069411 -0.000000 8.29416 3.24184 3.00164 0.461659 0.243528 -0.423084 9.99952 3.24184 9.14152 -0.461659 0.243528 0.423084 3.11950 0.38994 21.23402 -0.461659 -0.243528 0.423084 1.41414 0.38994 15.09414 0.461659 -0.243528 -0.423084 2.25930 0.68855 3.30241 -0.038354 -0.078940 0.104985 5.96490 0.68855 8.82049 0.038354 -0.078940 -0.104985 9.15436 2.94324 20.93325 0.038354 0.078940 -0.104985 5.44876 2.94324 15.41517 -0.038354 0.078940 0.104985 9.34964 3.20345 4.05760 -0.152502 -0.084831 -0.069538 8.94404 3.20345 8.08557 0.152502 -0.084831 0.069538 2.06402 0.42833 20.17806 0.152502 0.084831 0.069538 2.46962 0.42833 16.15009 -0.152502 0.084831 -0.069538 8.92559 3.55320 1.65854 -0.122367 -0.106476 0.527237 9.36809 3.55320 10.48463 0.122367 -0.106476 -0.527237 2.48807 0.07858 22.57712 0.122367 0.106476 -0.527237 2.04557 0.07858 13.75103 -0.122367 0.106476 0.527237 7.60559 1.91377 2.89893 -0.078138 0.030918 -0.019960 10.68808 1.91377 9.24423 0.078138 0.030918 0.019960 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13.75226 -0.913780 0.483547 -0.403951 5.92159 2.24984 2.16823 0.215616 0.563247 -0.067958 2.30261 2.24984 9.95467 -0.215616 0.563247 0.067958 5.49207 1.38194 22.06743 -0.215616 -0.563247 0.067958 9.11105 1.38194 14.28099 0.215616 -0.563247 -0.067958 7.89300 0.98576 1.21086 0.413780 -0.414220 -0.186729 0.33120 0.98576 10.91204 -0.413780 -0.414220 0.186729 3.52066 2.64602 23.02480 -0.413780 0.414220 0.186729 11.08246 2.64602 13.32362 0.413780 0.414220 -0.186729 7.39285 0.20584 -0.04200 -0.292970 -0.257754 -0.569660 0.83135 0.20584 12.16490 0.292970 -0.257754 0.569660 7.71137 3.42595 0.07240 0.292970 0.257754 0.569660 10.58231 3.42595 12.07077 -0.292970 0.257754 -0.569660 7.25531 0.70571 7.41996 0.223291 -0.079136 -0.423737 0.96889 0.70571 4.70294 -0.223291 -0.079136 0.423737 4.15835 2.92607 16.81571 -0.223291 0.079136 0.423737 10.44477 2.92607 19.53272 0.223291 0.079136 -0.423737 8.26810 1.83511 7.21747 0.224740 -0.269701 -0.414659 10.02558 1.83511 4.92570 -0.224740 -0.269701 0.414659 3.14556 1.79667 17.01819 -0.224740 0.269701 0.414659 1.38808 1.79667 19.30997 0.224740 0.269701 -0.414659 3.14541 0.99259 7.23081 0.758144 -0.076960 0.438916 5.07879 0.99259 4.89209 -0.758144 -0.076960 -0.438916 8.26825 2.63919 17.00485 -0.758144 0.076960 -0.438916 6.33487 2.63919 19.34357 0.758144 0.076960 0.438916 1.99382 1.59467 6.51736 -1.266936 0.234704 -0.675249 6.23038 1.59467 5.60553 1.266936 0.234704 0.675249 -0.64964 2.03711 17.69803 1.266936 -0.234704 0.675249 5.18328 2.03711 18.63013 -1.266936 -0.234704 -0.675249 2.78015 2.40427 3.90057 0.069651 -0.438289 0.038361 5.44405 2.40427 8.22232 -0.069651 -0.438289 -0.038361 -1.43597 1.22751 20.31482 -0.069651 0.438289 -0.038361 5.96961 1.22751 16.01334 0.069651 0.438289 0.038361 7.85383 0.33717 3.81488 0.301768 -0.227731 0.630225 0.37036 0.33717 8.30802 -0.301768 -0.227731 -0.630225 3.55982 3.29461 20.42078 -0.301768 0.227731 -0.630225 11.04329 3.29461 15.92764 0.301768 0.227731 0.630225 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -509.3465040744 eV energy without entropy= -509.3465040744 energy(sigma->0) = -509.34650407 d Force = 0.5555927E+01[ 0.144E+00, 0.110E+02] d Energy = 0.5529190E+01 0.267E-01 d Force =-0.9279571E+02[-0.114E+03,-0.713E+02] d Ewald =-0.3433705E+02-0.585E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1352934E+01 (-0.4821431E+02) number of electron 319.9999998 magnetization augmentation part 24.7962859 magnetization free energy = -0.505111843625E+03 energy without entropy= -0.505111843625E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2136028E+00 (-0.8141384E+00) number of electron 319.9999998 magnetization augmentation part 24.5815074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 free energy = -0.505325446439E+03 energy without entropy= -0.505325446439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1077445E+00 (-0.3011753E-01) number of electron 319.9999998 magnetization augmentation part 24.5049665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 1.2029 1.6952 free energy = -0.505217701911E+03 energy without entropy= -0.505217701911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2208102E-01 (-0.8625975E-02) number of electron 319.9999998 magnetization augmentation part 24.5448202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.3462 1.0297 1.0297 free energy = -0.505195620895E+03 energy without entropy= -0.505195620895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.8458921E-03 (-0.1596854E-02) number of electron 319.9999998 magnetization augmentation part 24.5383942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 2.2858 1.0934 1.0934 0.8863 free energy = -0.505196466787E+03 energy without entropy= -0.505196466787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3663535E-03 (-0.1684721E-03) number of electron 319.9999998 magnetization augmentation part 24.5333809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 2.4568 1.3496 1.3496 1.0224 1.0224 free energy = -0.505196100433E+03 energy without entropy= -0.505196100433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6877306E-04 (-0.5193238E-04) number of electron 319.9999998 magnetization augmentation part 24.5333809 magnetization free energy = -0.505196031660E+03 energy without entropy= -0.505196031660E+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 -39.2866 2 -39.2866 3 -39.5012 4 -39.5012 5 -95.7423 6 -95.7423 7 -95.7423 8 -95.7423 9 -75.3311 10 -75.3311 11 -75.3311 12 -75.3311 13 -75.3173 14 -75.3173 15 -75.3173 16 -75.3173 17 -75.4780 18 -75.4780 19 -75.4780 20 -75.4780 21 -75.2457 22 -75.2457 23 -75.2457 24 -75.2457 25 -75.7169 26 -75.7169 27 -75.7169 28 -75.7169 29 -75.5240 30 -75.5241 31 -75.5240 32 -75.5241 33 -75.8247 34 -75.8247 35 -75.8247 36 -75.8247 37 -76.0439 38 -76.0439 39 -76.0439 40 -76.0439 41 -75.8592 42 -75.8592 43 -75.8592 44 -75.8592 45 -75.7574 46 -75.7574 47 -75.7574 48 -75.7574 49 -39.4075 50 -39.4074 51 -39.4075 52 -39.4074 53 -39.3030 54 -39.3030 55 -39.3030 56 -39.3030 57 -39.1600 58 -39.1600 59 -39.1600 60 -39.1600 61 -39.2384 62 -39.2384 63 -39.2384 64 -39.2384 65 -39.6833 66 -39.6833 67 -39.6833 68 -39.6833 69 -39.3540 70 -39.3540 71 -39.3540 72 -39.3540 73 -39.5385 74 -39.5385 75 -39.5385 76 -39.5385 77 -39.2147 78 -39.2147 79 -39.2147 80 -39.2147 81 -39.3721 82 -39.3720 83 -39.3721 84 -39.3720 85 -39.8559 86 -39.8560 87 -39.8559 88 -39.8560 89 -39.2668 90 -39.2668 91 -39.2668 92 -39.2668 93 -39.3488 94 -39.3488 95 -39.3488 96 -39.3488 E-fermi : -1.3999 XC(G=0): -8.1351 alpha+bet : -6.5040 Fermi energy: -1.3998967767 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.8713 2.00000 2 -23.8702 2.00000 3 -23.8689 2.00000 4 -23.8678 2.00000 5 -20.9579 2.00000 6 -20.9559 2.00000 7 -20.7452 2.00000 8 -20.7340 2.00000 9 -20.6653 2.00000 10 -20.6626 2.00000 11 -20.6056 2.00000 12 -20.5937 2.00000 13 -20.5594 2.00000 14 -20.5590 2.00000 15 -20.5107 2.00000 16 -20.5080 2.00000 17 -20.4642 2.00000 18 -20.4604 2.00000 19 -20.4239 2.00000 20 -20.4146 2.00000 21 -20.3991 2.00000 22 -20.3963 2.00000 23 -20.3794 2.00000 24 -20.3781 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178 7.1397 0.00000 179 7.3106 0.00000 180 7.3607 0.00000 181 7.4020 0.00000 182 7.4493 0.00000 183 7.5508 0.00000 184 7.5884 0.00000 185 7.7273 0.00000 186 7.7928 0.00000 187 7.8229 0.00000 188 7.9902 0.00000 189 8.0915 0.00000 190 8.1392 0.00000 191 8.2394 0.00000 192 8.2584 0.00000 193 8.2869 0.00000 194 8.3483 0.00000 195 8.4766 0.00000 196 8.4863 0.00000 197 8.5838 0.00000 198 8.6766 0.00000 199 8.7321 0.00000 200 8.8230 0.00000 201 8.8431 0.00000 202 8.9035 0.00000 203 8.9554 0.00000 204 8.9958 0.00000 205 9.0524 0.00000 206 9.1849 0.00000 207 9.2363 0.00000 208 9.2833 0.00000 209 9.3212 0.00000 210 9.3755 0.00000 211 9.4214 0.00000 212 9.4256 0.00000 213 9.5586 0.00000 214 9.7478 0.00000 215 9.8600 0.00000 216 9.8638 0.00000 217 9.8843 0.00000 218 9.9848 0.00000 219 10.0006 0.00000 220 10.0157 0.00000 221 10.1381 0.00000 222 10.1563 0.00000 223 10.2864 0.00000 224 10.3328 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -23.8661 2.00000 2 -23.8654 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1.180510 -0.377310 0.436193 -0.60156 2.01969 17.75051 1.180510 0.377310 0.436193 5.20913 2.01969 18.64455 -1.180510 0.377310 -0.436193 2.80403 2.38596 3.90988 -0.020775 0.045882 -0.157478 5.48509 2.38596 8.24398 0.020775 0.045882 0.157478 -1.42063 1.25837 20.34795 0.020775 -0.045882 0.157478 6.02820 1.25837 16.04711 -0.020775 -0.045882 -0.157478 7.91487 0.35374 3.84044 -0.038852 0.391095 -0.411308 0.37426 0.35374 8.31342 0.038852 0.391095 0.411308 3.59843 3.29058 20.45065 0.038852 -0.391095 0.411308 11.13904 3.29058 15.97767 -0.038852 -0.391095 -0.411308 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.7229059926 eV energy without entropy= -510.7229059926 energy(sigma->0) = -510.72290599 d Force = 0.1401338E+01[-0.598E+00, 0.340E+01] d Energy = 0.1376402E+01 0.249E-01 d Force = 0.1176873E+02[ 0.715E+01, 0.164E+02] d Ewald =-0.2436455E+02 0.361E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.376402 1 .order -1.405848 -3.452492 0.640797 (g-gl).g = 0.503E+01 g.g = 0.492E+01 gl.gl = 0.151E+02 g(Force) = 0.484E+01 g(Stress)= 0.723E-01 ortho =-0.245E+00 gamma = 0.33369 trial = 0.71416 opt step = 0.59816 (harmonic = 0.60236) maximal distance =0.04298165 next E = -510.775071 (d E = -1.42857) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3984557E-01 (-0.1270058E+01) number of electron 319.9999996 magnetization augmentation part 24.4776304 magnetization free energy = -0.505235946004E+03 energy without entropy= -0.505235946004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5184069E-02 (-0.2618284E-01) number of electron 319.9999996 magnetization augmentation part 24.5256828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0330 1.0330 free energy = -0.505241130072E+03 energy without entropy= -0.505241130072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2662718E-02 (-0.5211760E-03) number of electron 319.9999996 magnetization augmentation part 24.5236222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5451 1.0531 2.0372 free energy = -0.505238467354E+03 energy without entropy= -0.505238467354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6568314E-03 (-0.4971876E-03) number of electron 319.9999996 magnetization augmentation part 24.5159131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 2.1809 0.9626 0.9626 free energy = -0.505237810523E+03 energy without entropy= -0.505237810523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.2497550E-04 (-0.6768456E-04) number of electron 319.9999996 magnetization augmentation part 24.5159131 magnetization free energy = -0.505237835499E+03 energy without entropy= -0.505237835499E+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 -39.2143 2 -39.2143 3 -39.4241 4 -39.4241 5 -95.7270 6 -95.7270 7 -95.7270 8 -95.7270 9 -75.3313 10 -75.3313 11 -75.3313 12 -75.3313 13 -75.3041 14 -75.3041 15 -75.3041 16 -75.3041 17 -75.4203 18 -75.4203 19 -75.4203 20 -75.4203 21 -75.2599 22 -75.2599 23 -75.2599 24 -75.2599 25 -75.7172 26 -75.7172 27 -75.7172 28 -75.7172 29 -75.5229 30 -75.5229 31 -75.5229 32 -75.5229 33 -75.8192 34 -75.8192 35 -75.8192 36 -75.8192 37 -76.0282 38 -76.0282 39 -76.0282 40 -76.0282 41 -75.8683 42 -75.8683 43 -75.8683 44 -75.8683 45 -75.7567 46 -75.7567 47 -75.7567 48 -75.7567 49 -39.3618 50 -39.3618 51 -39.3618 52 -39.3618 53 -39.3261 54 -39.3261 55 -39.3261 56 -39.3261 57 -39.1551 58 -39.1552 59 -39.1551 60 -39.1552 61 -39.2134 62 -39.2133 63 -39.2134 64 -39.2133 65 -39.6037 66 -39.6037 67 -39.6037 68 -39.6037 69 -39.3725 70 -39.3725 71 -39.3725 72 -39.3725 73 -39.4932 74 -39.4932 75 -39.4932 76 -39.4932 77 -39.1904 78 -39.1904 79 -39.1904 80 -39.1904 81 -39.3662 82 -39.3662 83 -39.3662 84 -39.3662 85 -39.8615 86 -39.8616 87 -39.8615 88 -39.8616 89 -39.2794 90 -39.2795 91 -39.2794 92 -39.2795 93 -39.2956 94 -39.2956 95 -39.2956 96 -39.2956 E-fermi : -1.2867 XC(G=0): -8.1415 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3.29123 20.44580 -0.012232 -0.273091 0.237848 11.12349 3.29123 15.96954 0.012232 -0.273091 -0.237848 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.7755114718 eV energy without entropy= -510.7755114718 energy(sigma->0) = -510.77551147 d Force = 0.4694138E-01[-0.308E-02, 0.970E-01] d Energy = 0.5260548E-01-0.566E-02 d Force =-0.1220210E+01[-0.132E+01,-0.112E+01] d Ewald = 0.4536571E+01-0.576E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3123804E+00 (-0.1157764E+02) number of electron 320.0000000 magnetization augmentation part 24.4510303 magnetization free energy = -0.504925430084E+03 energy without entropy= -0.504925430084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2548416E+00 (-0.3321593E+00) number of electron 320.0000000 magnetization augmentation part 24.4161284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3280 1.3280 free energy = -0.505180271703E+03 energy without entropy= -0.505180271703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5625802E-01 (-0.1567095E-01) number of electron 320.0000000 magnetization augmentation part 24.4493168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 1.0043 1.7322 free energy = -0.505124013683E+03 energy without entropy= -0.505124013683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.7829390E-02 (-0.3634219E-02) number of electron 320.0000000 magnetization augmentation part 24.4463175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 1.9594 1.0382 1.0382 free energy = -0.505116184293E+03 energy without entropy= -0.505116184293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1187164E-02 (-0.7533491E-03) number of electron 320.0000000 magnetization augmentation part 24.4438650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 2.1618 1.0164 1.3198 1.3198 free energy = -0.505114997129E+03 energy without entropy= -0.505114997129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7688863E-03 (-0.1140934E-03) number of electron 320.0000000 magnetization augmentation part 24.4442294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4558 2.5614 1.5790 0.9681 0.9681 1.2023 free energy = -0.505114228243E+03 energy without entropy= -0.505114228243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.4354746E-03 (-0.3707900E-04) number of electron 320.0000000 magnetization augmentation part 24.4440073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 2.6629 1.7891 1.0234 1.0234 1.1807 1.1807 free energy = -0.505113792768E+03 energy without entropy= -0.505113792768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1386294E-03 (-0.5245741E-04) number of electron 320.0000000 magnetization augmentation part 24.4436382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6204 3.1609 2.4959 1.5127 1.2919 0.9043 0.9887 0.9887 free energy = -0.505113654139E+03 energy without entropy= -0.505113654139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.8985994E-04 (-0.8009189E-05) number of electron 320.0000000 magnetization augmentation part 24.4436382 magnetization free energy = -0.505113564279E+03 energy without entropy= -0.505113564279E+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 -39.1246 2 -39.1246 3 -39.6231 4 -39.6231 5 -95.7536 6 -95.7536 7 -95.7536 8 -95.7536 9 -75.4772 10 -75.4772 11 -75.4772 12 -75.4772 13 -75.3977 14 -75.3977 15 -75.3977 16 -75.3977 17 -75.1594 18 -75.1594 19 -75.1594 20 -75.1594 21 -75.5198 22 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0.000000 -1.84339 -0.00000 12.11956 0.000000 -0.000000 0.000000 4.14771 3.22135 6.07599 0.000000 -0.109144 0.000000 7.37373 0.41864 18.21177 -0.000000 0.109144 0.000000 8.35319 3.24643 3.02583 0.822243 0.649082 -0.978120 10.08106 3.24643 9.15858 -0.822243 0.649082 0.978120 3.16826 0.39356 21.26193 -0.822243 -0.649082 0.978120 1.44038 0.39356 15.12918 0.822243 -0.649082 -0.978120 2.28897 0.67831 3.31318 -0.227307 0.197359 0.184430 6.00646 0.67831 8.83880 0.227307 0.197359 -0.184430 9.23248 2.96167 20.97458 0.227307 -0.197359 -0.184430 5.51499 2.96167 15.44896 -0.227307 -0.197359 0.184430 9.40629 3.20674 4.06636 0.067882 -0.072218 0.375745 9.02796 3.20674 8.11805 -0.067882 -0.072218 -0.375745 2.11516 0.43325 20.22140 -0.067882 0.072218 -0.375745 2.49349 0.43325 16.16971 0.067882 0.072218 0.375745 8.99387 3.56144 1.68068 -0.228400 -0.071727 0.468958 9.44038 3.56144 10.50373 0.228400 -0.071727 -0.468958 2.52757 0.07855 22.60708 0.228400 0.071727 -0.468958 2.08107 0.07855 13.78403 -0.228400 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17.48773 0.278611 0.484343 0.604446 1.02022 2.56201 18.90338 -0.278611 0.484343 -0.604446 2.88759 1.80211 6.85033 -1.693159 -0.591766 -0.522061 5.40783 1.80211 5.30165 1.693159 -0.591766 0.522061 8.63385 1.83787 17.43743 1.693159 0.591766 0.522061 6.11361 1.83787 18.98611 -1.693159 0.591766 -0.522061 13.10838 3.21062 4.42484 0.007489 0.318877 0.211978 5.32587 3.21062 7.75957 -0.007489 0.318877 -0.211978 -1.58693 0.42937 19.86292 -0.007489 -0.318877 -0.211978 6.19557 0.42937 16.52819 0.007489 -0.318877 0.211978 1.29328 1.32532 1.91097 -0.311591 0.252599 -0.263097 7.00215 1.32532 10.24102 0.311591 0.252599 0.263097 0.08935 2.31466 22.34437 0.311591 -0.252599 0.263097 4.51929 2.31466 14.04674 -0.311591 -0.252599 -0.263097 10.29435 2.34394 1.35841 0.164723 -0.228817 0.114665 8.13990 2.34394 10.82600 -0.164723 -0.228817 -0.114665 1.22710 1.29604 22.92935 -0.164723 0.228817 -0.114665 3.38155 1.29604 13.46176 0.164723 0.228817 0.114665 4.69966 1.52452 1.62132 0.351603 0.461279 0.139639 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-0.145831 0.351558 8.35808 1.84722 7.23015 0.189606 0.557596 0.524470 10.07617 1.84722 4.95427 -0.189606 0.557596 -0.524470 3.16337 1.79277 17.05761 -0.189606 -0.557596 -0.524470 1.44527 1.79277 19.33349 0.189606 -0.557596 0.524470 3.23252 0.97223 7.28631 -0.207515 0.257181 -0.067570 5.06291 0.97223 4.86568 0.207515 0.257181 0.067570 8.28893 2.66775 17.00145 0.207515 -0.257181 0.067570 6.45853 2.66775 19.42208 -0.207515 -0.257181 -0.067570 1.94054 1.61750 6.48642 1.735882 0.175966 0.636746 6.35489 1.61750 5.66556 -1.735882 0.175966 -0.636746 -0.55792 2.02249 17.76891 -1.735882 -0.175966 -0.636746 5.16656 2.02249 18.62220 1.735882 -0.175966 0.636746 2.80632 2.37712 3.90485 -0.051110 -0.088341 -0.326094 5.48911 2.37712 8.24713 0.051110 -0.088341 0.326094 -1.42370 1.26287 20.35048 0.051110 0.088341 0.326094 6.03234 1.26287 16.04063 -0.051110 0.088341 -0.326094 7.92353 0.36516 3.83309 0.004078 -0.214637 -0.103285 0.37190 0.36516 8.31890 -0.004078 -0.214637 0.103285 3.59791 3.27483 20.45467 -0.004078 0.214637 0.103285 11.14955 3.27483 15.96886 0.004078 0.214637 -0.103285 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -510.6328109794 eV energy without entropy= -510.6328109794 energy(sigma->0) = -510.63281098 d Force =-0.7391089E-01[-0.140E+01, 0.125E+01] d Energy =-0.1427005E+00 0.688E-01 d Force = 0.5947877E+00[-0.659E+01, 0.778E+01] d Ewald =-0.4633137E+01 0.523E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.142700 1 .order 0.083251 -1.251666 1.418167 (g-gl).g = 0.173E+01 g.g = 0.181E+01 gl.gl = 0.492E+01 g(Force) = 0.180E+01 g(Stress)= 0.152E-01 ortho =-0.891E-02 gamma = 0.35201 trial = 0.69096 opt step = 0.30123 (harmonic = 0.32393) maximal distance =0.02190602 next E = -511.043427 (d E = -0.26792) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3361413E+00 (-0.3668428E+01) number of electron 319.9999999 magnetization augmentation part 24.4914194 magnetization free energy = -0.505449795448E+03 energy without entropy= -0.505449795448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.8547644E-01 (-0.1101127E+00) number of electron 319.9999999 magnetization augmentation part 24.5137659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 1.1079 free energy = -0.505535271893E+03 energy without entropy= -0.505535271893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1711573E-01 (-0.4045188E-02) number of electron 319.9999999 magnetization augmentation part 24.4859077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5054 1.0506 1.9602 free energy = -0.505518156163E+03 energy without entropy= -0.505518156163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4075781E-02 (-0.1351332E-02) number of electron 319.9999999 magnetization augmentation part 24.4808661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 2.5005 1.0316 1.0316 free energy = -0.505514080381E+03 energy without entropy= -0.505514080381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.9509806E-04 (-0.3381031E-03) number of electron 319.9999999 magnetization augmentation part 24.4822840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4890 2.5145 0.9088 1.2663 1.2663 free energy = -0.505513985283E+03 energy without entropy= -0.505513985283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1940282E-03 (-0.5848645E-04) number of electron 319.9999999 magnetization augmentation part 24.4832794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 2.7066 0.9542 0.9542 1.3552 1.3552 free energy = -0.505513791255E+03 energy without entropy= -0.505513791255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1004494E-03 (-0.9509162E-05) number of electron 319.9999999 magnetization augmentation part 24.4836244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 2.6906 2.0428 1.0172 1.0172 1.1342 1.1342 free energy = -0.505513690806E+03 energy without entropy= -0.505513690806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.4989201E-04 (-0.7985327E-05) number of electron 319.9999999 magnetization augmentation part 24.4836244 magnetization free energy = -0.505513640914E+03 energy without entropy= -0.505513640914E+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 -39.1661 2 -39.1661 3 -39.5199 4 -39.5199 5 -95.7351 6 -95.7351 7 -95.7351 8 -95.7351 9 -75.3922 10 -75.3922 11 -75.3922 12 -75.3922 13 -75.3435 14 -75.3435 15 -75.3435 16 -75.3435 17 -75.3021 18 -75.3021 19 -75.3021 20 -75.3021 21 -75.3684 22 -75.3684 23 -75.3684 24 -75.3684 25 -75.6096 26 -75.6096 27 -75.6096 28 -75.6096 29 -75.4305 30 -75.4305 31 -75.4305 32 -75.4305 33 -75.7341 34 -75.7341 35 -75.7341 36 -75.7341 37 -76.1373 38 -76.1373 39 -76.1373 40 -76.1373 41 -75.8437 42 -75.8437 43 -75.8437 44 -75.8437 45 -75.7968 46 -75.7968 47 -75.7968 48 -75.7968 49 -39.1782 50 -39.1782 51 -39.1782 52 -39.1782 53 -39.1255 54 -39.1255 55 -39.1255 56 -39.1255 57 -38.8884 58 -38.8884 59 -38.8884 60 -38.8884 61 -39.0631 62 -39.0630 63 -39.0631 64 -39.0630 65 -39.3355 66 -39.3355 67 -39.3355 68 -39.3355 69 -39.3860 70 -39.3860 71 -39.3860 72 -39.3860 73 -39.5968 74 -39.5968 75 -39.5968 76 -39.5968 77 -39.3868 78 -39.3868 79 -39.3868 80 -39.3868 81 -39.2346 82 -39.2345 83 -39.2346 84 -39.2345 85 -39.4439 86 -39.4439 87 -39.4439 88 -39.4439 89 -39.3448 90 -39.3449 91 -39.3448 92 -39.3449 93 -39.3033 94 -39.3033 95 -39.3033 96 -39.3033 E-fermi : -1.3139 XC(G=0): -8.1444 alpha+bet : -6.5118 Fermi energy: -1.3139395495 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.9652 2.00000 2 -23.9641 2.00000 3 -23.9633 2.00000 4 -23.9622 2.00000 5 -20.9782 2.00000 6 -20.9772 2.00000 7 -20.7619 2.00000 8 -20.7591 2.00000 9 -20.5942 2.00000 10 -20.5940 2.00000 11 -20.4945 2.00000 12 -20.4928 2.00000 13 -20.4479 2.00000 14 -20.4399 2.00000 15 -20.4222 2.00000 16 -20.4137 2.00000 17 -20.3853 2.00000 18 -20.3644 2.00000 19 -20.3627 2.00000 20 -20.3568 2.00000 21 -20.2871 2.00000 22 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0.391E+02 -.124E+02 -.491E+02 -.439E+02 0.101E+01 0.654E+01 0.462E+01 -.203E-03 -.605E-03 -.629E-02 ----------------------------------------------------------------------------------------------- -.326E-10 0.165E-10 0.194E-09 -.142E-12 0.185E-12 -.199E-12 0.933E-14 -.115E-13 -.533E-14 -.875E-12 -.125E-11 0.915E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 -1.84233 -0.00000 12.11850 0.000000 -0.000000 0.000000 4.14296 3.22312 6.07510 0.000000 -0.131280 0.000000 7.36476 0.41817 18.20946 -0.000000 0.131280 -0.000000 8.35179 3.25228 3.01503 0.039342 0.085516 -0.102314 10.06239 3.25228 9.16688 -0.039342 0.085516 0.102314 3.15594 0.38900 21.26953 -0.039342 -0.085516 0.102314 1.44533 0.38900 15.11768 0.039342 -0.085516 -0.102314 2.27836 0.68584 3.31402 0.177794 -0.152242 0.007245 6.00757 0.68584 8.83618 -0.177794 -0.152242 -0.007245 9.22937 2.95544 20.97053 -0.177794 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-0.296331 -0.039709 -0.088676 -0.58690 2.02251 17.75373 -0.296331 0.039709 -0.088676 5.18817 2.02251 18.63348 0.296331 0.039709 0.088676 2.80284 2.38378 3.90684 -0.027742 -0.060038 -0.215608 5.48308 2.38378 8.24337 0.027742 -0.060038 0.215608 -1.42337 1.25750 20.34602 0.027742 0.060038 0.215608 6.02464 1.25750 16.04119 -0.027742 0.060038 -0.215608 7.91306 0.35720 3.83489 0.010155 0.062949 -0.179358 0.37287 0.35720 8.31531 -0.010155 0.062949 0.179358 3.59467 3.28408 20.44967 -0.010155 -0.062949 0.179358 11.13486 3.28408 15.96925 0.010155 -0.062949 -0.179358 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.0427862908 eV energy without entropy= -511.0427862908 energy(sigma->0) = -511.04278629 d Force = 0.3920136E+00[-0.380E-02, 0.788E+00] d Energy = 0.4099753E+00-0.180E-01 d Force = 0.1486932E+01[-0.758E+00, 0.373E+01] d Ewald = 0.4387979E+01-0.290E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8839789E-01 (-0.1356451E+01) number of electron 320.0000001 magnetization augmentation part 24.3607502 magnetization free energy = -0.505602088694E+03 energy without entropy= -0.505602088694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4147994E-01 (-0.4083863E-01) number of electron 320.0000001 magnetization augmentation part 24.4756669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 1.4850 free energy = -0.505560608753E+03 energy without entropy= -0.505560608753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5301630E-02 (-0.5351998E-02) number of electron 320.0000001 magnetization augmentation part 24.5280379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 1.0693 1.8710 free energy = -0.505555307123E+03 energy without entropy= -0.505555307123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1417654E-02 (-0.9238596E-03) number of electron 320.0000001 magnetization augmentation part 24.4998608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.1897 1.0107 1.0107 free energy = -0.505553889468E+03 energy without entropy= -0.505553889468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2843967E-04 (-0.7102253E-04) number of electron 320.0000001 magnetization augmentation part 24.4998608 magnetization free energy = -0.505553917908E+03 energy without entropy= -0.505553917908E+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 -39.1178 2 -39.1178 3 -39.4574 4 -39.4574 5 -95.7173 6 -95.7173 7 -95.7173 8 -95.7173 9 -75.4145 10 -75.4145 11 -75.4145 12 -75.4145 13 -75.3347 14 -75.3347 15 -75.3347 16 -75.3347 17 -75.2983 18 -75.2983 19 -75.2983 20 -75.2983 21 -75.3705 22 -75.3705 23 -75.3705 24 -75.3705 25 -75.5648 26 -75.5648 27 -75.5648 28 -75.5648 29 -75.3829 30 -75.3829 31 -75.3829 32 -75.3829 33 -75.6950 34 -75.6950 35 -75.6950 36 -75.6950 37 -76.0534 38 -76.0534 39 -76.0534 40 -76.0534 41 -75.7707 42 -75.7707 43 -75.7707 44 -75.7707 45 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0.00000 218 9.9751 0.00000 219 10.0035 0.00000 220 10.0089 0.00000 221 10.1394 0.00000 222 10.1739 0.00000 223 10.1796 0.00000 224 10.1863 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1089 2.00000 2 -24.1082 2.00000 3 -24.1076 2.00000 4 -24.1066 2.00000 5 -20.8550 2.00000 6 -20.8545 2.00000 7 -20.6932 2.00000 8 -20.6904 2.00000 9 -20.5228 2.00000 10 -20.5125 2.00000 11 -20.4736 2.00000 12 -20.4643 2.00000 13 -20.4215 2.00000 14 -20.3910 2.00000 15 -20.3652 2.00000 16 -20.3542 2.00000 17 -20.3374 2.00000 18 -20.3197 2.00000 19 -20.3142 2.00000 20 -20.2951 2.00000 21 -20.2619 2.00000 22 -20.2027 2.00000 23 -20.2013 2.00000 24 -20.1808 2.00000 25 -20.1366 2.00000 26 -20.0986 2.00000 27 -20.0981 2.00000 28 -20.0583 2.00000 29 -19.8838 2.00000 30 -19.8734 2.00000 31 -19.8494 2.00000 32 -19.8478 2.00000 33 -19.8369 2.00000 34 -19.8274 2.00000 35 -19.8218 2.00000 36 -19.8082 2.00000 37 -19.7052 2.00000 38 -19.6882 2.00000 39 -19.6521 2.00000 40 -19.6392 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.1172380220 eV energy without entropy= -511.1172380220 energy(sigma->0) = -511.11723802 d Force = 0.3864561E-01[-0.578E-01, 0.135E+00] d Energy = 0.7445173E-01-0.358E-01 d Force =-0.8972655E+01[-0.964E+01,-0.831E+01] d Ewald = 0.8899156E+01-0.179E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.074452 1 .order -0.074159 -0.175406 0.027088 (g-gl).g = 0.298E+00 g.g = 0.287E+00 gl.gl = 0.181E+01 g(Force) = 0.219E+00 g(Stress)= 0.675E-01 ortho =-0.365E-02 gamma = 0.16442 trial = 0.61301 opt step = 0.53101 (harmonic = 0.53101) maximal distance =0.00893185 next E = -511.118757 (d E = -0.07597) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.7281780E-02 (-0.2413462E-01) number of electron 320.0000001 magnetization augmentation part 24.5189935 magnetization free energy = -0.505561171248E+03 energy without entropy= -0.505561171248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.7849846E-03 (-0.7286183E-03) number of electron 320.0000001 magnetization augmentation part 24.5032867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 1.4970 free energy = -0.505560386264E+03 energy without entropy= -0.505560386264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.9449566E-04 (-0.1048977E-03) number of electron 320.0000001 magnetization augmentation part 24.4956119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 1.0730 1.8596 free energy = -0.505560291768E+03 energy without entropy= -0.505560291768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.1189784879 eV energy without entropy= -511.1189784879 energy(sigma->0) = -511.11897849 d Force = 0.6007715E-02[ 0.426E-02, 0.776E-02] d Energy = 0.1740466E-02 0.427E-02 d Force = 0.1279903E+01[ 0.127E+01, 0.129E+01] d Ewald =-0.1115583E+01 0.240E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1112677E+00 (-0.7059766E+00) number of electron 320.0000003 magnetization augmentation part 24.3801088 magnetization free energy = -0.505671559510E+03 energy without entropy= -0.505671559510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.6361606E-01 (-0.2497087E-01) number of electron 320.0000003 magnetization augmentation part 24.5112952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3219 1.3219 free energy = -0.505607943453E+03 energy without entropy= -0.505607943453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4220147E-02 (-0.3536857E-02) number of electron 320.0000003 magnetization augmentation part 24.5447723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1334 0.8957 1.3711 free energy = -0.505603723305E+03 energy without entropy= -0.505603723305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6743956E-03 (-0.2842100E-03) number of electron 320.0000003 magnetization augmentation part 24.5285861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3056 1.9165 1.0001 1.0001 free energy = -0.505603048910E+03 energy without entropy= -0.505603048910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1264017E-03 (-0.3778263E-04) number of electron 320.0000003 magnetization augmentation part 24.5276040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 1.9947 0.9346 0.9346 1.3378 free energy = -0.505602922508E+03 energy without entropy= -0.505602922508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7830680E-05 (-0.1048532E-04) number of electron 320.0000003 magnetization augmentation part 24.5276040 magnetization free energy = -0.505602914677E+03 energy without entropy= -0.505602914677E+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 -39.0995 2 -39.0995 3 -39.4157 4 -39.4157 5 -95.7019 6 -95.7019 7 -95.7019 8 -95.7019 9 -75.3845 10 -75.3845 11 -75.3845 12 -75.3845 13 -75.3119 14 -75.3119 15 -75.3119 16 -75.3119 17 -75.3289 18 -75.3289 19 -75.3289 20 -75.3289 21 -75.3372 22 -75.3372 23 -75.3372 24 -75.3372 25 -75.5452 26 -75.5452 27 -75.5452 28 -75.5452 29 -75.3625 30 -75.3625 31 -75.3625 32 -75.3625 33 -75.6710 34 -75.6710 35 -75.6710 36 -75.6710 37 -75.9949 38 -75.9949 39 -75.9949 40 -75.9949 41 -75.7205 42 -75.7205 43 -75.7205 44 -75.7205 45 -75.7074 46 -75.7074 47 -75.7074 48 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-0.037940 -0.037154 6.38905 2.65180 19.34652 -0.109286 -0.037940 0.037154 1.94831 1.60676 6.47219 -0.148275 -0.146797 -0.081191 6.29179 1.60676 5.62627 0.148275 -0.146797 0.081191 -0.61101 2.01803 17.70093 0.148275 0.146797 0.081191 5.14078 2.01803 18.56271 -0.148275 0.146797 -0.081191 2.78647 2.36864 3.87719 -0.001741 0.039611 -0.108597 5.45364 2.36864 8.22127 0.001741 0.039611 0.108597 -1.44917 1.25615 20.29592 0.001741 -0.039611 0.108597 5.97894 1.25615 15.96772 -0.001741 -0.039611 -0.108597 7.88328 0.35907 3.80126 0.026401 -0.033193 -0.065694 0.35682 0.35907 8.29720 -0.026401 -0.033193 0.065694 3.54929 3.26571 20.38773 -0.026401 0.033193 0.065694 11.07575 3.26571 15.89178 0.026401 0.033193 -0.065694 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.2026353147 eV energy without entropy= -511.2026353147 energy(sigma->0) = -511.20263531 d Force = 0.5532739E-01[ 0.454E-01, 0.652E-01] d Energy = 0.8365683E-01-0.283E-01 d Force = 0.9611683E+01[ 0.952E+01, 0.970E+01] d Ewald = 0.2827036E+02-0.187E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.083657 1 .order -0.084032 -0.101433 -0.066631 (g-gl).g = 0.256E+00 g.g = 0.260E+00 gl.gl = 0.287E+00 g(Force) = 0.214E+00 g(Stress)= 0.455E-01 ortho = 0.881E-03 gamma = 0.89356 trial = 0.38931 opt step = 1.13469 (harmonic = 1.13469) maximal distance =0.02216466 next E = -511.266797 (d E = -0.14782) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2339899E+00 (-0.2595689E+01) number of electron 320.0000006 magnetization augmentation part 24.2971160 magnetization free energy = -0.505836912369E+03 energy without entropy= -0.505836912369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2364640E+00 (-0.9391596E-01) number of electron 320.0000006 magnetization augmentation part 24.5496884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3200 1.3200 free energy = -0.505600448390E+03 energy without entropy= -0.505600448390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1555070E-01 (-0.1293815E-01) number of electron 320.0000006 magnetization augmentation part 24.6124383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 0.9291 1.3739 free energy = -0.505584897691E+03 energy without entropy= -0.505584897691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2540023E-02 (-0.1099078E-02) number of electron 320.0000006 magnetization augmentation part 24.5804630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 1.9302 1.0003 1.0003 free energy = -0.505582357668E+03 energy without entropy= -0.505582357668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.4703404E-03 (-0.1410053E-03) number of electron 320.0000006 magnetization augmentation part 24.5793744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 1.9659 0.9352 0.9352 1.3415 free energy = -0.505581887328E+03 energy without entropy= -0.505581887328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3984794E-04 (-0.4103799E-04) number of electron 320.0000006 magnetization augmentation part 24.5793744 magnetization free energy = -0.505581847480E+03 energy without entropy= -0.505581847480E+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 -39.0466 2 -39.0466 3 -39.3235 4 -39.3235 5 -95.6686 6 -95.6686 7 -95.6686 8 -95.6686 9 -75.3353 10 -75.3353 11 -75.3353 12 -75.3353 13 -75.2701 14 -75.2701 15 -75.2701 16 -75.2701 17 -75.3872 18 -75.3872 19 -75.3872 20 -75.3872 21 -75.2765 22 -75.2765 23 -75.2765 24 -75.2765 25 -75.4925 26 -75.4925 27 -75.4925 28 -75.4925 29 -75.3079 30 -75.3079 31 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-0.003132 -0.120917 0.140854 11.01218 3.24965 15.80880 0.003132 -0.120917 -0.140854 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.2609254987 eV energy without entropy= -511.2609254987 energy(sigma->0) = -511.26092550 d Force = 0.4931962E-01[ 0.118E-01, 0.868E-01] d Energy = 0.5829018E-01-0.897E-02 d Force = 0.1784655E+02[ 0.175E+02, 0.182E+02] d Ewald = 0.5387431E+02-0.360E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4460807E-01 (-0.2444640E+00) number of electron 320.0000006 magnetization augmentation part 24.4977721 magnetization free energy = -0.505626495393E+03 energy without entropy= -0.505626495393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1788907E-01 (-0.8829734E-02) number of electron 320.0000006 magnetization augmentation part 24.5667205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 1.0709 free energy = -0.505608606326E+03 energy without entropy= -0.505608606326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1686805E-02 (-0.7543655E-03) number of electron 320.0000006 magnetization augmentation part 24.5771147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 1.1999 1.1999 free energy = -0.505606919521E+03 energy without entropy= -0.505606919521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1699082E-03 (-0.9439392E-04) number of electron 320.0000006 magnetization augmentation part 24.5692252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2036 1.7411 0.9348 0.9348 free energy = -0.505606749613E+03 energy without entropy= -0.505606749613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1780801E-04 (-0.1400151E-04) number of electron 320.0000006 magnetization augmentation part 24.5692252 magnetization free energy = -0.505606731805E+03 energy without entropy= -0.505606731805E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 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-.127E-13 0.266E-14 -.178E-14 -.160E-11 -.443E-11 0.371E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 -1.87634 -0.00000 12.03535 0.000000 -0.000000 0.000000 4.08863 3.17277 6.01354 -0.000000 0.064559 0.000000 7.23909 0.42990 18.04475 0.000000 -0.064559 0.000000 8.28598 3.22248 2.95314 -0.264965 -0.174427 0.406797 9.94487 3.22248 9.06565 0.264965 -0.174427 -0.406797 3.04174 0.38019 21.10514 0.264965 0.174427 -0.406797 1.38285 0.38019 14.99263 -0.264965 0.174427 0.406797 2.25822 0.67577 3.28417 -0.258272 0.397877 -0.037195 5.91904 0.67577 8.74290 0.258272 0.397877 0.037195 9.06950 2.92690 20.77411 0.258272 -0.397877 0.037195 5.40868 2.92690 15.31538 -0.258272 -0.397877 -0.037195 9.30886 3.17136 4.01662 0.369555 -0.033475 0.249156 8.92199 3.17136 8.00217 -0.369555 -0.033475 -0.249156 2.01886 0.43131 20.04166 -0.369555 0.033475 -0.249156 2.40573 0.43131 16.05611 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20.22902 -0.003304 -0.057340 0.039220 5.91489 1.25181 15.86875 0.003304 -0.057340 -0.039220 7.84465 0.35760 3.75617 0.002944 0.110317 -0.126217 0.33260 0.35760 8.27090 -0.002944 0.110317 0.126217 3.48306 3.24507 20.30211 -0.002944 -0.110317 0.126217 10.99511 3.24507 15.78738 0.002944 -0.110317 -0.126217 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.3058176793 eV energy without entropy= -511.3058176793 energy(sigma->0) = -511.30581768 d Force = 0.5008867E-01[ 0.467E-01, 0.535E-01] d Energy = 0.4489218E-01 0.520E-02 d Force = 0.1706883E+02[ 0.170E+02, 0.171E+02] d Ewald = 0.2575655E+02-0.869E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.044892 1 .order -0.045458 -0.049477 -0.041440 (g-gl).g = 0.583E+00 g.g = 0.571E+00 gl.gl = 0.260E+00 g(Force) = 0.563E+00 g(Stress)= 0.740E-02 ortho =-0.770E-02 gamma = 2.24516 trial = 0.08938 opt step = 0.35752 (harmonic = 0.55024) maximal distance =0.01682734 next E = -511.413222 (d E = -0.15230) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2064161E+00 (-0.2203977E+01) number of electron 320.0000007 magnetization augmentation part 24.3381818 magnetization free energy = -0.505813165730E+03 energy without entropy= -0.505813165730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1584425E+00 (-0.8036682E-01) number of electron 320.0000007 magnetization augmentation part 24.5441585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 1.0555 free energy = -0.505654723244E+03 energy without entropy= -0.505654723244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1476668E-01 (-0.6619801E-02) number of electron 320.0000007 magnetization augmentation part 24.5734896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 1.1991 1.1991 free energy = -0.505639956564E+03 energy without entropy= -0.505639956564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1607325E-02 (-0.8389828E-03) number of electron 320.0000007 magnetization augmentation part 24.5503849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1906 1.7229 0.9244 0.9244 free energy = -0.505638349239E+03 energy without entropy= -0.505638349239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1796015E-03 (-0.1373061E-03) number of electron 320.0000007 magnetization augmentation part 24.5549821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3024 1.5910 1.5910 1.0138 1.0138 free energy = -0.505638169638E+03 energy without entropy= -0.505638169638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.1636449E-04 (-0.2929518E-04) number of electron 320.0000007 magnetization augmentation part 24.5549821 magnetization free energy = -0.505638186002E+03 energy without entropy= -0.505638186002E+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 -38.9527 2 -38.9526 3 -39.2417 4 -39.2417 5 -95.6955 6 -95.6955 7 -95.6955 8 -95.6955 9 -75.3497 10 -75.3497 11 -75.3497 12 -75.3497 13 -75.3153 14 -75.3153 15 -75.3153 16 -75.3153 17 -75.3424 18 -75.3424 19 -75.3424 20 -75.3424 21 -75.3261 22 -75.3261 23 -75.3261 24 -75.3261 25 -75.3795 26 -75.3795 27 -75.3795 28 -75.3795 29 -75.2004 30 -75.2004 31 -75.2004 32 -75.2004 33 -75.4953 34 -75.4953 35 -75.4953 36 -75.4953 37 -75.7506 38 -75.7506 39 -75.7506 40 -75.7506 41 -75.4841 42 -75.4841 43 -75.4841 44 -75.4841 45 -75.5286 46 -75.5286 47 -75.5286 48 -75.5286 49 -38.9683 50 -38.9683 51 -38.9683 52 -38.9683 53 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 456.89419 456.89419 456.89419 Ewald -3643.45676 -3105.56505 -3734.00612 0.00000 0.00000 1025.25809 Hartree 2590.32584 2829.86804 2609.27538 0.00001 -0.00000 421.82062 E(xc) -1474.87090 -1472.45796 -1475.50571 0.00004 0.00001 3.53539 Local -3440.30442 -4143.12182 -3405.48651 0.00041 -0.00001 -1286.83117 n-local -850.94119 -853.31751 -853.28042 -0.00093 0.00052 3.34966 augment 214.83174 210.19853 217.09761 -0.00019 -0.00004 -10.27200 Kinetic 6156.46012 6088.03747 6193.58020 -0.00136 0.00019 -156.53173 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -7.92484 -7.80128 -8.10391 0.00000 0.00000 0.20870 ------------------------------------------------------------------------------------- Total 1.01378 2.73460 0.46472 0.00000 0.00000 0.53756 in kB 1.87944 5.06962 0.86153 0.00000 0.00000 0.99656 external pressure = 2.60 kB Pullay stress = 0.00 kB VOLUME and 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0.409E+02 -.386E+02 0.845E+01 -.474E+02 0.434E+02 -.724E+00 0.647E+01 -.468E+01 -.974E-03 0.209E-03 -.198E-02 0.771E+01 0.409E+02 0.386E+02 -.845E+01 -.474E+02 -.434E+02 0.724E+00 0.647E+01 0.468E+01 0.974E-03 0.209E-03 0.198E-02 ----------------------------------------------------------------------------------------------- -.695E-10 0.916E-11 0.496E-10 0.178E-13 0.526E-12 -.583E-12 0.433E-14 -.151E-13 0.231E-13 0.110E-11 0.111E-12 0.719E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 -1.89146 -0.00000 12.00919 -0.000000 -0.000000 -0.000000 4.06865 3.15568 5.99221 0.000000 0.130998 -0.000000 7.19157 0.43360 17.98901 -0.000000 -0.130998 -0.000000 8.26113 3.20963 2.93499 -0.187492 -0.018026 0.114090 9.90493 3.20963 9.02466 0.187492 -0.018026 -0.114090 2.99909 0.37965 21.04623 0.187492 0.018026 -0.114090 1.35529 0.37965 14.95656 -0.187492 0.018026 0.114090 2.24556 0.67933 3.27407 -0.164043 0.263676 -0.083902 5.89174 0.67933 8.71035 0.164043 0.263676 0.083902 9.01465 2.90994 20.70715 0.164043 -0.263676 0.083902 5.36848 2.90994 15.27087 -0.164043 -0.263676 -0.083902 9.28217 3.15819 4.00121 0.292775 -0.037104 0.141869 8.88388 3.15819 7.95844 -0.292775 -0.037104 -0.141869 1.97805 0.43109 19.98001 -0.292775 0.037104 -0.141869 2.37633 0.43109 16.02278 0.292775 0.037104 0.141869 8.88832 3.52129 1.61132 0.099110 0.057013 -0.119997 9.27773 3.52129 10.34833 -0.099110 0.057013 0.119997 2.37189 0.06798 22.36990 -0.099110 -0.057013 0.119997 1.98249 0.06798 13.63289 0.099110 -0.057013 -0.119997 7.56359 1.89812 2.82669 -0.075686 -0.308269 -0.112425 10.60247 1.89812 9.13296 0.075686 -0.308269 0.112425 3.69663 1.69116 21.15453 0.075686 0.308269 0.112425 0.65775 1.69116 14.84826 -0.075686 0.308269 -0.112425 10.76125 1.56303 1.08460 -0.004257 0.001069 -0.120221 7.40481 1.56303 10.87506 0.004257 0.001069 0.120221 0.49897 2.02625 22.89663 0.004257 -0.001069 0.120221 3.85541 2.02625 13.10617 -0.004257 -0.001069 -0.120221 5.11852 2.35889 1.62982 -0.002068 0.171422 -0.022497 3.01878 2.35889 10.35459 0.002068 0.171422 0.022497 6.14170 1.23039 22.35140 0.002068 -0.171422 0.022497 8.24144 1.23039 13.62663 -0.002068 -0.171422 -0.022497 8.07621 0.35768 0.50071 -0.001398 0.123040 0.096244 0.06108 0.35768 11.48371 0.001398 0.123040 -0.096244 -1.83037 -0.35768 23.49289 0.001398 -0.123040 -0.096244 6.18475 -0.35768 12.50990 -0.001398 -0.123040 0.096244 7.77452 1.07833 6.68411 0.095655 0.055189 0.181207 10.39153 1.07833 5.27554 -0.095655 0.055189 -0.181207 3.48569 2.51095 17.29711 -0.095655 -0.055189 -0.181207 0.86869 2.51095 18.70568 0.095655 -0.055189 0.181207 2.79568 1.75888 6.76381 -0.206397 0.335030 -0.148042 5.34162 1.75888 5.22061 0.206397 0.335030 0.148042 8.46454 1.83040 17.21742 0.206397 -0.335030 0.148042 5.91860 1.83040 18.76061 -0.206397 -0.335030 -0.148042 12.92342 3.16631 4.30543 -0.058988 -0.038793 -0.092782 5.24264 3.16631 7.65422 0.058988 -0.038793 0.092782 -1.66320 0.42297 19.67579 0.058988 0.038793 0.092782 6.01758 0.42297 16.32700 -0.058988 0.038793 -0.092782 1.26718 1.31775 1.89970 -0.010970 0.108281 0.128279 6.87012 1.31775 10.08472 0.010970 0.108281 -0.128279 -0.03572 2.27152 22.10629 0.010970 -0.108281 -0.128279 4.39010 2.27152 13.89650 -0.010970 -0.108281 0.128279 10.16042 2.31461 1.30378 0.008602 0.022702 0.105232 8.00564 2.31461 10.65587 -0.008602 0.022702 -0.105232 1.09980 1.27467 22.67744 -0.008602 -0.022702 -0.105232 3.25458 1.27467 13.32535 0.008602 -0.022702 0.105232 4.63665 1.49976 1.58810 -0.033450 -0.130546 0.031062 3.50064 1.49976 10.39632 0.033450 -0.130546 -0.031062 6.62356 2.08952 22.39312 0.033450 0.130546 -0.031062 7.75957 2.08952 13.58490 -0.033450 0.130546 0.031062 5.93898 2.21966 2.15225 0.045616 -0.164029 0.073805 2.19832 2.21966 9.83217 -0.045616 -0.164029 -0.073805 5.32124 1.36962 21.82897 -0.045616 0.164029 -0.073805 9.06190 1.36962 14.14905 0.045616 0.164029 0.073805 7.82136 0.98740 1.21003 -0.067529 -0.031408 0.038613 0.31594 0.98740 10.77438 0.067529 -0.031408 -0.038613 3.43886 2.60188 22.77119 0.067529 0.031408 -0.038613 10.94428 2.60188 13.20684 -0.067529 0.031408 0.038613 7.32152 0.21116 -0.10312 -0.177855 0.013497 -0.086631 0.81577 0.21116 12.08754 0.177855 0.013497 0.086631 7.72161 3.37812 0.06597 0.177855 -0.013497 0.086631 10.44444 3.37812 11.89369 -0.177855 -0.013497 -0.086631 7.16676 0.70422 7.37169 -0.013888 0.079328 -0.002237 0.97054 0.70422 4.61273 0.013888 0.079328 0.002237 4.09346 2.88506 16.60953 0.013888 -0.079328 0.002237 10.28967 2.88506 19.36849 -0.013888 -0.079328 -0.002237 8.23138 1.84127 7.14714 -0.143640 -0.062446 -0.072726 9.93467 1.84127 4.81251 0.143640 -0.062446 0.072726 3.02883 1.74800 16.83408 0.143640 0.062446 0.072726 1.32555 1.74800 19.16871 -0.143640 0.062446 -0.072726 3.14187 0.95879 7.21293 0.022297 -0.341183 0.188130 4.99543 0.95879 4.77149 -0.022297 -0.341183 -0.188130 8.11835 2.63048 16.76829 -0.022297 0.341183 -0.188130 6.26479 2.63048 19.20973 0.022297 0.341183 0.188130 1.89727 1.57456 6.41097 0.009623 -0.109288 -0.040398 6.24003 1.57456 5.57345 -0.009623 -0.109288 0.040398 -0.66581 2.01472 17.59502 -0.009623 0.109288 0.040398 5.02019 2.01472 18.40777 0.009623 0.109288 -0.040398 2.75054 2.34084 3.81286 -0.009579 -0.022807 -0.058455 5.38676 2.34084 8.17156 0.009579 -0.022807 0.058455 -1.51908 1.24843 20.19313 0.009579 0.022807 0.058455 5.87346 1.24843 15.80966 -0.009579 0.022807 -0.058455 7.82101 0.35796 3.72634 0.001094 0.082182 -0.087566 0.31629 0.35796 8.25808 -0.001094 0.082182 0.087566 3.43920 3.23132 20.25488 -0.001094 -0.082182 0.087566 10.94393 3.23132 15.72314 0.001094 -0.082182 -0.087566 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.3976291520 eV energy without entropy= -511.3976291520 energy(sigma->0) = -511.39762915 d Force = 0.1106089E+00[ 0.814E-01, 0.140E+00] d Energy = 0.9181147E-01 0.188E-01 d Force = 0.5040680E+02[ 0.499E+02, 0.509E+02] d Ewald = 0.7669831E+02-0.263E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5627929E+00 (-0.8817720E+01) number of electron 320.0000020 magnetization augmentation part 24.0943218 magnetization free energy = -0.506200962579E+03 energy without entropy= -0.506200962579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.6325444E+00 (-0.3331709E+00) number of electron 320.0000020 magnetization augmentation part 24.5081851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0436 1.0436 free energy = -0.505568418214E+03 energy without entropy= -0.505568418214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5827242E-01 (-0.2608046E-01) number of electron 320.0000020 magnetization augmentation part 24.5597901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2000 1.2000 1.2000 free energy = -0.505510145797E+03 energy without entropy= -0.505510145797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.6733518E-02 (-0.3416091E-02) number of electron 320.0000020 magnetization augmentation part 24.5140909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 1.7016 0.9061 0.9061 free energy = -0.505503412279E+03 energy without entropy= -0.505503412279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6734081E-03 (-0.5652668E-03) number of electron 320.0000020 magnetization augmentation part 24.5225008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3132 1.5841 1.5841 1.0423 1.0423 free energy = -0.505502738871E+03 energy without entropy= -0.505502738871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.5680195E-04 (-0.1241737E-03) number of electron 320.0000020 magnetization augmentation part 24.5131583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 2.5485 1.3277 1.3277 0.9715 0.9715 free energy = -0.505502795673E+03 energy without entropy= -0.505502795673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1443621E-03 (-0.9177375E-04) number of electron 320.0000020 magnetization augmentation part 24.5200479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 2.5416 1.3929 1.3929 0.9627 0.9627 0.8047 free energy = -0.505502651311E+03 energy without entropy= -0.505502651311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9649739E-06 (-0.1270208E-04) number of electron 320.0000020 magnetization augmentation part 24.5200479 magnetization free energy = -0.505502650346E+03 energy without entropy= -0.505502650346E+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 -38.7901 2 -38.7901 3 -39.1304 4 -39.1304 5 -95.7343 6 -95.7342 7 -95.7343 8 -95.7342 9 -75.3812 10 -75.3812 11 -75.3812 12 -75.3812 13 -75.3974 14 -75.3974 15 -75.3974 16 -75.3974 17 -75.2793 18 -75.2793 19 -75.2793 20 -75.2793 21 -75.4086 22 -75.4086 23 -75.4086 24 -75.4086 25 -75.2029 26 -75.2029 27 -75.2029 28 -75.2029 29 -75.0348 30 -75.0348 31 -75.0348 32 -75.0348 33 -75.3075 34 -75.3075 35 -75.3075 36 -75.3075 37 -75.5948 38 -75.5948 39 -75.5948 40 -75.5948 41 -75.3059 42 -75.3059 43 -75.3059 44 -75.3059 45 -75.4084 46 -75.4084 47 -75.4084 48 -75.4084 49 -38.7549 50 -38.7549 51 -38.7549 52 -38.7549 53 -38.7989 54 -38.7988 55 -38.7989 56 -38.7988 57 -38.5535 58 -38.5535 59 -38.5535 60 -38.5535 61 -38.6979 62 -38.6979 63 -38.6979 64 -38.6979 65 -38.8699 66 -38.8699 67 -38.8699 68 -38.8699 69 -39.0351 70 -39.0351 71 -39.0351 72 -39.0351 73 -39.0511 74 -39.0512 75 -39.0511 76 -39.0512 77 -38.7747 78 -38.7747 79 -38.7747 80 -38.7747 81 -38.7710 82 -38.7710 83 -38.7710 84 -38.7710 85 -38.8560 86 -38.8560 87 -38.8560 88 -38.8560 89 -38.9884 90 -38.9884 91 -38.9884 92 -38.9884 93 -38.9240 94 -38.9240 95 -38.9240 96 -38.9240 E-fermi : -1.2222 XC(G=0): -8.3790 alpha+bet : -6.8562 Fermi energy: -1.2222030309 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1012 2.00000 2 -24.0998 2.00000 3 -24.0989 2.00000 4 -24.0976 2.00000 5 -20.5451 2.00000 6 -20.5299 2.00000 7 -20.3924 2.00000 8 -20.3153 2.00000 9 -20.2953 2.00000 10 -20.2074 2.00000 11 -20.1983 2.00000 12 -20.1804 2.00000 13 -20.1447 2.00000 14 -20.1206 2.00000 15 -20.1183 2.00000 16 -20.1014 2.00000 17 -20.0503 2.00000 18 -20.0440 2.00000 19 -20.0401 2.00000 20 -20.0002 2.00000 21 -19.9729 2.00000 22 -19.9423 2.00000 23 -19.9344 2.00000 24 -19.8989 2.00000 25 -19.8820 2.00000 26 -19.8663 2.00000 27 -19.8127 2.00000 28 -19.7859 2.00000 29 -19.7629 2.00000 30 -19.7583 2.00000 31 -19.7486 2.00000 32 -19.7441 2.00000 33 -19.6912 2.00000 34 -19.6906 2.00000 35 -19.6499 2.00000 36 -19.6453 2.00000 37 -19.5995 2.00000 38 -19.5777 2.00000 39 -19.5527 2.00000 40 -19.5351 2.00000 41 -10.0336 2.00000 42 -9.9926 2.00000 43 -9.9825 2.00000 44 -9.9393 2.00000 45 -8.7332 2.00000 46 -8.7077 2.00000 47 -8.6394 2.00000 48 -8.5806 2.00000 49 -8.5783 2.00000 50 -8.5527 2.00000 51 -8.5268 2.00000 52 -8.5067 2.00000 53 -8.3851 2.00000 54 -8.3797 2.00000 55 -8.3661 2.00000 56 -8.3172 2.00000 57 -8.2949 2.00000 58 -8.2816 2.00000 59 -8.2120 2.00000 60 -8.1487 2.00000 61 -7.9875 2.00000 62 -7.9868 2.00000 63 -7.9856 2.00000 64 -7.9269 2.00000 65 -7.8874 2.00000 66 -7.8662 2.00000 67 -7.8573 2.00000 68 -7.8408 2.00000 69 -7.2108 2.00000 70 -7.1994 2.00000 71 -7.1675 2.00000 72 -7.1646 2.00000 73 -7.0225 2.00000 74 -6.9543 2.00000 75 -6.7922 2.00000 76 -6.6962 2.00000 77 -6.5856 2.00000 78 -6.5598 2.00000 79 -6.4264 2.00000 80 -6.4190 2.00000 81 -5.9324 2.00000 82 -5.9096 2.00000 83 -5.8923 2.00000 84 -5.8446 2.00000 85 -5.4059 2.00000 86 -5.3852 2.00000 87 -5.2536 2.00000 88 -5.2305 2.00000 89 -5.0469 2.00000 90 -5.0390 2.00000 91 -4.8455 2.00000 92 -4.7722 2.00000 93 -4.7701 2.00000 94 -4.7571 2.00000 95 -4.7031 2.00000 96 -4.7017 2.00000 97 -4.5861 2.00000 98 -4.5714 2.00000 99 -4.5327 2.00000 100 -4.3806 2.00000 101 -4.3768 2.00000 102 -4.3466 2.00000 103 -4.2380 2.00000 104 -4.2087 2.00000 105 -3.8842 2.00000 106 -3.7868 2.00000 107 -3.7620 2.00000 108 -3.7331 2.00000 109 -3.7321 2.00000 110 -3.7128 2.00000 111 -3.7069 2.00000 112 -3.6946 2.00000 113 -3.5645 2.00000 114 -3.5543 2.00000 115 -3.5317 2.00000 116 -3.4642 2.00000 117 -3.4179 2.00000 118 -3.3956 2.00000 119 -3.3941 2.00000 120 -3.3802 2.00000 121 -3.3596 2.00000 122 -3.3424 2.00000 123 -3.3280 2.00000 124 -3.3168 2.00000 125 -3.0963 2.00000 126 -3.0855 2.00000 127 -3.0297 2.00000 128 -3.0292 2.00000 129 -2.7921 2.00000 130 -2.7895 2.00000 131 -2.3726 2.00000 132 -2.3610 2.00000 133 -2.3405 2.00000 134 -2.3313 2.00000 135 -2.3260 2.00000 136 -2.3227 2.00000 137 -2.2235 2.00000 138 -2.1678 2.00000 139 -2.1393 2.00000 140 -2.1270 2.00000 141 -2.1239 2.00000 142 -2.0431 2.00000 143 -2.0314 2.00000 144 -1.9744 2.00000 145 -1.8208 2.00000 146 -1.8075 2.00000 147 -1.7972 2.00000 148 -1.7823 2.00000 149 -1.7442 2.00000 150 -1.7421 2.00000 151 -1.7334 2.00000 152 -1.7239 2.00000 153 -1.7205 2.00000 154 -1.7013 2.00000 155 -1.7001 2.00000 156 -1.6872 2.00000 157 -1.6768 2.00000 158 -1.6164 2.00000 159 -1.5107 2.00000 160 -1.4975 2.00000 161 3.9373 0.00000 162 4.3808 0.00000 163 4.4168 0.00000 164 5.2628 0.00000 165 5.8438 0.00000 166 6.4585 0.00000 167 6.8533 0.00000 168 6.9161 0.00000 169 6.9170 0.00000 170 7.0454 0.00000 171 7.1179 0.00000 172 7.1979 0.00000 173 7.2030 0.00000 174 7.2141 0.00000 175 7.3247 0.00000 176 7.3375 0.00000 177 7.4365 0.00000 178 7.4886 0.00000 179 7.5545 0.00000 180 7.7731 0.00000 181 7.8400 0.00000 182 7.9242 0.00000 183 7.9670 0.00000 184 8.0701 0.00000 185 8.1866 0.00000 186 8.1930 0.00000 187 8.3033 0.00000 188 8.3889 0.00000 189 8.5136 0.00000 190 8.5779 0.00000 191 8.6341 0.00000 192 8.6825 0.00000 193 8.7321 0.00000 194 8.8064 0.00000 195 9.0663 0.00000 196 9.0771 0.00000 197 9.1142 0.00000 198 9.2157 0.00000 199 9.2408 0.00000 200 9.2424 0.00000 201 9.2932 0.00000 202 9.3916 0.00000 203 9.4722 0.00000 204 9.6113 0.00000 205 9.6249 0.00000 206 9.6579 0.00000 207 9.7219 0.00000 208 9.7398 0.00000 209 9.8157 0.00000 210 9.8539 0.00000 211 9.8582 0.00000 212 9.8981 0.00000 213 10.2982 0.00000 214 10.3115 0.00000 215 10.3589 0.00000 216 10.3851 0.00000 217 10.4147 0.00000 218 10.5214 0.00000 219 10.5408 0.00000 220 10.7071 0.00000 221 10.7261 0.00000 222 10.7306 0.00000 223 10.7918 0.00000 224 10.8235 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0953 2.00000 2 -24.0945 2.00000 3 -24.0935 2.00000 4 -24.0923 2.00000 5 -20.5147 2.00000 6 -20.5118 2.00000 7 -20.4075 2.00000 8 -20.3780 2.00000 9 -20.3336 2.00000 10 -20.2853 2.00000 11 -20.2658 2.00000 12 -20.2433 2.00000 13 -20.1852 2.00000 14 -20.1405 2.00000 15 -20.1261 2.00000 16 -20.0995 2.00000 17 -20.0833 2.00000 18 -20.0420 2.00000 19 -20.0299 2.00000 20 -19.9978 2.00000 21 -19.9947 2.00000 22 -19.9755 2.00000 23 -19.9646 2.00000 24 -19.8912 2.00000 25 -19.8773 2.00000 26 -19.8575 2.00000 27 -19.8399 2.00000 28 -19.8322 2.00000 29 -19.7520 2.00000 30 -19.7377 2.00000 31 -19.7231 2.00000 32 -19.7143 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20.16035 0.004209 -0.010484 -0.003879 10.84160 3.20384 15.59474 -0.004209 -0.010484 0.003879 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.3841786636 eV energy without entropy= -511.3841786636 energy(sigma->0) = -511.38417866 d Force = 0.4311060E-01[-0.762E-01, 0.162E+00] d Energy =-0.1345049E-01 0.566E-01 d Force = 0.9735007E+02[ 0.952E+02, 0.995E+02] d Ewald = 0.1508794E+03-0.535E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2968675E+00 (-0.2460620E+01) number of electron 320.0000012 magnetization augmentation part 24.7656858 magnetization free energy = -0.505799518835E+03 energy without entropy= -0.505799518835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1725919E+00 (-0.8335041E-01) number of electron 320.0000012 magnetization augmentation part 24.5546275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1264 1.1264 free energy = -0.505626926919E+03 energy without entropy= -0.505626926919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1781057E-01 (-0.8124437E-02) number of electron 320.0000012 magnetization augmentation part 24.5163619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1922 1.1922 1.1922 free energy = -0.505609116344E+03 energy without entropy= -0.505609116344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1454124E-02 (-0.9256217E-03) number of electron 320.0000012 magnetization augmentation part 24.5412416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1722 1.6222 0.9472 0.9472 free energy = -0.505607662220E+03 energy without entropy= -0.505607662220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2569512E-03 (-0.1495587E-03) number of electron 320.0000012 magnetization augmentation part 24.5355102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2312 1.4713 1.4713 0.9911 0.9911 free energy = -0.505607405269E+03 energy without entropy= -0.505607405269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.4616446E-04 (-0.2866882E-04) number of electron 320.0000012 magnetization augmentation part 24.5355102 magnetization free energy = -0.505607359105E+03 energy without entropy= -0.505607359105E+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 -38.8741 2 -38.8741 3 -39.1951 4 -39.1951 5 -95.7124 6 -95.7124 7 -95.7124 8 -95.7124 9 -75.3701 10 -75.3701 11 -75.3701 12 -75.3701 13 -75.3602 14 -75.3602 15 -75.3602 16 -75.3602 17 -75.3158 18 -75.3158 19 -75.3158 20 -75.3158 21 -75.3703 22 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20.21023 0.001088 -0.048216 0.045868 10.89562 3.21835 15.66253 -0.001088 -0.048216 -0.045868 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4242512051 eV energy without entropy= -511.4242512051 energy(sigma->0) = -511.42425121 d Force = 0.7190275E-02[-0.261E-01, 0.404E-01] d Energy = 0.4007254E-01-0.329E-01 d Force =-0.5133397E+02[-0.519E+02,-0.507E+02] d Ewald =-0.7948352E+02 0.281E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2447862E-01 (-0.1989465E+00) number of electron 320.0000015 magnetization augmentation part 24.4991447 magnetization free energy = -0.505631883892E+03 energy without entropy= -0.505631883892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1040934E-02 (-0.5641243E-02) number of electron 320.0000015 magnetization augmentation part 24.5204639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2253 1.2253 free energy = -0.505632924826E+03 energy without entropy= -0.505632924826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.9584524E-03 (-0.2748067E-03) number of electron 320.0000015 magnetization augmentation part 24.5241348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 1.0670 1.7020 free energy = -0.505631966374E+03 energy without entropy= -0.505631966374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.7539280E-04 (-0.6791980E-04) number of electron 320.0000015 magnetization augmentation part 24.5241348 magnetization free energy = -0.505631890981E+03 energy without entropy= -0.505631890981E+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 -38.8691 2 -38.8691 3 -39.1829 4 -39.1829 5 -95.7316 6 -95.7316 7 -95.7316 8 -95.7316 9 -75.3862 10 -75.3862 11 -75.3862 12 -75.3862 13 -75.3488 14 -75.3488 15 -75.3488 16 -75.3488 17 -75.3495 18 -75.3495 19 -75.3495 20 -75.3495 21 -75.3647 22 -75.3647 23 -75.3647 24 -75.3647 25 -75.2899 26 -75.2899 27 -75.2899 28 -75.2899 29 -75.1122 30 -75.1122 31 -75.1122 32 -75.1122 33 -75.3955 34 -75.3955 35 -75.3955 36 -75.3955 37 -75.6644 38 -75.6644 39 -75.6644 40 -75.6644 41 -75.3761 42 -75.3762 43 -75.3761 44 -75.3762 45 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-.644E+01 -.404E+02 -.381E+02 0.709E+01 0.469E+02 0.428E+02 -.626E+00 -.644E+01 -.467E+01 0.352E-03 0.824E-03 0.457E-02 -.644E+01 0.404E+02 -.381E+02 0.709E+01 -.469E+02 0.428E+02 -.626E+00 0.644E+01 -.467E+01 0.352E-03 -.824E-03 0.457E-02 0.644E+01 0.404E+02 0.381E+02 -.709E+01 -.469E+02 -.428E+02 0.626E+00 0.644E+01 0.467E+01 -.352E-03 -.824E-03 -.457E-02 ----------------------------------------------------------------------------------------------- 0.611E-10 0.530E-10 -.950E-10 0.346E-13 -.227E-12 0.298E-12 0.138E-13 0.355E-14 0.107E-13 0.412E-11 -.129E-10 0.199E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 -1.90647 -0.00000 11.97970 0.000000 0.000000 0.000000 4.04825 3.13986 5.96920 -0.000000 0.184914 0.000000 7.14326 0.43616 17.92824 0.000000 -0.184914 0.000000 8.23439 3.19799 2.91478 -0.089478 -0.001874 0.024282 9.86508 3.19799 8.98230 0.089478 -0.001874 -0.024282 2.95712 0.37802 20.98265 0.089478 0.001874 -0.024282 1.32643 0.37802 14.91513 -0.089478 0.001874 0.024282 2.23179 0.68484 3.26207 -0.034970 0.073564 -0.130739 5.86471 0.68484 8.67632 0.034970 0.073564 0.130739 8.95972 2.89117 20.63537 0.034970 -0.073564 0.130739 5.32680 2.89117 15.22112 -0.034970 -0.073564 -0.130739 9.25691 3.14460 3.98612 0.073636 -0.007656 -0.092976 8.84256 3.14460 7.91097 -0.073636 -0.007656 0.092976 1.93460 0.43141 19.91132 -0.073636 0.007656 0.092976 2.34895 0.43141 15.98647 0.073636 0.007656 -0.092976 8.86657 3.51308 1.58687 -0.039858 -0.022882 0.166070 9.23291 3.51308 10.31022 0.039858 -0.022882 -0.166070 2.32494 0.06293 22.31057 0.039858 0.022882 -0.166070 1.95861 0.06293 13.58722 -0.039858 0.022882 0.166070 7.53725 1.88261 2.80074 0.034071 -0.077442 -0.049241 10.56223 1.88261 9.09635 -0.034071 -0.077442 0.049241 3.65427 1.69340 21.09670 -0.034071 0.077442 0.049241 0.62928 1.69340 14.80109 0.034071 0.077442 -0.049241 10.73414 1.56533 1.06547 0.034363 -0.014915 -0.030958 7.36533 1.56533 10.83162 -0.034363 -0.014915 0.030958 0.45737 2.01068 22.83197 -0.034363 0.014915 0.030958 3.82618 2.01068 13.06582 0.034363 0.014915 -0.030958 5.10461 2.34810 1.62004 -0.014027 0.044159 0.032376 2.99189 2.34810 10.31835 0.014027 0.044159 -0.032376 6.08690 1.22791 22.27740 0.014027 -0.044159 -0.032376 8.19963 1.22791 13.57909 -0.014027 -0.044159 0.032376 8.04849 0.36422 0.48751 -0.083709 0.077052 0.000767 0.04801 0.36422 11.45089 0.083709 0.077052 -0.000767 -1.85847 -0.36422 23.43058 0.083709 -0.077052 -0.000767 6.14202 -0.36422 12.46721 -0.083709 -0.077052 0.000767 7.73200 1.08439 6.65922 0.129311 -0.100568 0.093203 10.36747 1.08439 5.23787 -0.129311 -0.100568 -0.093203 3.45951 2.49162 17.23822 -0.129311 0.100568 -0.093203 0.82404 2.49162 18.65957 0.129311 0.100568 0.093203 2.77250 1.75249 6.74096 -0.086313 0.026045 0.047328 5.32400 1.75249 5.19743 0.086313 0.026045 -0.047328 8.41902 1.82353 17.15647 0.086313 -0.026045 -0.047328 5.86751 1.82353 18.70001 -0.086313 -0.026045 0.047328 12.87416 3.15304 4.26687 -0.030726 0.034883 -0.102853 5.22531 3.15304 7.63022 0.030726 0.034883 0.102853 -1.68265 0.42297 19.63057 0.030726 -0.034883 0.102853 5.96620 0.42297 16.26721 -0.030726 -0.034883 -0.102853 1.26274 1.31580 1.90116 -0.070827 0.136280 0.025669 6.83376 1.31580 10.03724 0.070827 0.136280 -0.025669 -0.07420 2.26021 22.03759 0.070827 -0.136280 -0.025669 4.35775 2.26021 13.86020 -0.070827 -0.136280 0.025669 10.12447 2.30963 1.28940 0.040424 0.001824 0.077545 7.97501 2.30963 10.60769 -0.040424 0.001824 -0.077545 1.06704 1.26639 22.60804 -0.040424 -0.001824 -0.077545 3.21651 1.26639 13.28975 0.040424 -0.001824 0.077545 4.61690 1.48811 1.57832 0.029663 -0.003925 0.017334 3.47959 1.48811 10.36007 -0.029663 -0.003925 -0.017334 6.57461 2.08790 22.31912 -0.029663 0.003925 -0.017334 7.71192 2.08790 13.53737 0.029663 0.003925 0.017334 5.92555 2.19978 2.14272 -0.026979 -0.131498 0.018856 2.17095 2.19978 9.79567 0.026979 -0.131498 -0.018856 5.26597 1.37623 21.75472 0.026979 0.131498 -0.018856 9.02056 1.37623 14.10177 -0.026979 0.131498 0.018856 7.78517 0.98491 1.20142 -0.033324 -0.025445 0.037015 0.31133 0.98491 10.73698 0.033324 -0.025445 -0.037015 3.40634 2.59110 22.69602 0.033324 0.025445 -0.037015 10.88018 2.59110 13.16046 -0.033324 0.025445 0.037015 7.29106 0.21675 -0.11665 -0.078760 0.010102 -0.027044 0.80544 0.21675 12.05504 0.078760 0.010102 0.027044 7.71340 3.35926 0.05469 0.078760 -0.010102 0.027044 10.38607 3.35926 11.84240 -0.078760 -0.010102 -0.027044 7.13174 0.70969 7.35243 -0.028065 0.052574 -0.023113 0.96476 0.70969 4.58596 0.028065 0.052574 0.023113 4.05977 2.86632 16.54501 0.028065 -0.052574 0.023113 10.22675 2.86632 19.31147 -0.028065 -0.052574 -0.023113 8.19780 1.83861 7.12300 -0.118552 0.025269 -0.065226 9.90167 1.83861 4.77409 0.118552 0.025269 0.065226 2.99371 1.73741 16.77444 0.118552 -0.025269 0.065226 1.28984 1.73741 19.12335 -0.118552 -0.025269 -0.065226 3.12020 0.94766 7.19920 -0.087325 -0.045786 0.009830 4.97630 0.94766 4.73920 0.087325 -0.045786 -0.009830 8.07131 2.62835 16.69824 0.087325 0.045786 -0.009830 6.21522 2.62835 19.15824 -0.087325 0.045786 0.009830 1.87658 1.55979 6.38536 -0.005117 -0.081077 -0.064460 6.21992 1.55979 5.55303 0.005117 -0.081077 0.064460 -0.68804 2.01622 17.55338 0.005117 0.081077 0.064460 4.97159 2.01622 18.34441 -0.005117 0.081077 -0.064460 2.73616 2.32993 3.78517 -0.010909 -0.034871 -0.040148 5.36034 2.32993 8.15322 0.010909 -0.034871 0.040148 -1.54762 1.24608 20.15357 0.010909 0.034871 0.040148 5.83117 1.24608 15.74422 -0.010909 0.034871 -0.040148 7.79686 0.35897 3.69409 -0.002229 0.050065 -0.051135 0.29964 0.35897 8.24430 0.002229 0.050065 0.051135 3.39465 3.21704 20.20335 0.002229 -0.050065 0.051135 10.89187 3.21704 15.65314 -0.002229 -0.050065 -0.051135 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4533732009 eV energy without entropy= -511.4533732008 energy(sigma->0) = -511.45337320 d Force = 0.3004629E-01[ 0.158E-01, 0.443E-01] d Energy = 0.2912200E-01 0.924E-03 d Force = 0.1305004E+02[ 0.130E+02, 0.131E+02] d Ewald = 0.1580483E+02-0.275E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029122 1 .order -0.028846 -0.042483 -0.015210 (g-gl).g = 0.142E+00 g.g = 0.226E+00 gl.gl = 0.571E+00 g(Force) = 0.206E+00 g(Stress)= 0.193E-01 ortho =-0.248E-01 gamma = 0.24833 trial = 0.19365 opt step = 0.30164 (harmonic = 0.30164) maximal distance =0.00617924 next E = -511.457338 (d E = -0.03309) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1805406E-02 (-0.6177290E-01) number of electron 320.0000017 magnetization augmentation part 24.4997429 magnetization free energy = -0.505633771780E+03 energy without entropy= -0.505633771780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3691457E-03 (-0.1748938E-02) number of electron 320.0000017 magnetization augmentation part 24.5119017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2458 1.2458 free energy = -0.505634140925E+03 energy without entropy= -0.505634140925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2918397E-03 (-0.8510906E-04) number of electron 320.0000017 magnetization augmentation part 24.5137600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 1.0426 1.7148 free energy = -0.505633849086E+03 energy without entropy= -0.505633849086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.2494517E-04 (-0.1901708E-04) number of electron 320.0000017 magnetization augmentation part 24.5137600 magnetization free energy = -0.505633824140E+03 energy without entropy= -0.505633824140E+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 -38.8690 2 -38.8689 3 -39.1747 4 -39.1747 5 -95.7389 6 -95.7389 7 -95.7389 8 -95.7389 9 -75.3984 10 -75.3984 11 -75.3984 12 -75.3984 13 -75.3440 14 -75.3440 15 -75.3440 16 -75.3440 17 -75.3697 18 -75.3697 19 -75.3697 20 -75.3697 21 -75.3645 22 -75.3645 23 -75.3645 24 -75.3645 25 -75.2895 26 -75.2895 27 -75.2895 28 -75.2895 29 -75.1080 30 -75.1080 31 -75.1080 32 -75.1080 33 -75.3914 34 -75.3914 35 -75.3914 36 -75.3914 37 -75.6546 38 -75.6546 39 -75.6546 40 -75.6546 41 -75.3579 42 -75.3579 43 -75.3579 44 -75.3579 45 -75.4446 46 -75.4446 47 -75.4446 48 -75.4446 49 -38.8624 50 -38.8625 51 -38.8624 52 -38.8625 53 -38.8294 54 -38.8294 55 -38.8294 56 -38.8294 57 -38.5789 58 -38.5789 59 -38.5789 60 -38.5789 61 -38.7554 62 -38.7554 63 -38.7554 64 -38.7554 65 -39.0503 66 -39.0502 67 -39.0503 68 -39.0502 69 -38.9978 70 -38.9978 71 -38.9978 72 -38.9978 73 -39.1266 74 -39.1266 75 -39.1266 76 -39.1266 77 -38.8536 78 -38.8536 79 -38.8536 80 -38.8536 81 -38.7235 82 -38.7235 83 -38.7235 84 -38.7235 85 -38.9760 86 -38.9761 87 -38.9760 88 -38.9761 89 -38.9869 90 -38.9869 91 -38.9869 92 -38.9869 93 -38.9667 94 -38.9667 95 -38.9667 96 -38.9667 E-fermi : -1.2861 XC(G=0): -8.3430 alpha+bet : -6.8023 Fermi energy: -1.2861435987 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1059 2.00000 2 -24.1047 2.00000 3 -24.1036 2.00000 4 -24.1024 2.00000 5 -20.5832 2.00000 6 -20.5717 2.00000 7 -20.4156 2.00000 8 -20.3458 2.00000 9 -20.3303 2.00000 10 -20.2649 2.00000 11 -20.1864 2.00000 12 -20.1807 2.00000 13 -20.1584 2.00000 14 -20.1491 2.00000 15 -20.1325 2.00000 16 -20.1266 2.00000 17 -20.0642 2.00000 18 -20.0630 2.00000 19 -20.0625 2.00000 20 -20.0172 2.00000 21 -20.0071 2.00000 22 -19.9837 2.00000 23 -19.9751 2.00000 24 -19.9605 2.00000 25 -19.9394 2.00000 26 -19.9164 2.00000 27 -19.8607 2.00000 28 -19.8416 2.00000 29 -19.7906 2.00000 30 -19.7867 2.00000 31 -19.7753 2.00000 32 -19.7684 2.00000 33 -19.7292 2.00000 34 -19.7187 2.00000 35 -19.7139 2.00000 36 -19.7098 2.00000 37 -19.6515 2.00000 38 -19.6409 2.00000 39 -19.6363 2.00000 40 -19.6181 2.00000 41 -10.0172 2.00000 42 -9.9789 2.00000 43 -9.9655 2.00000 44 -9.9253 2.00000 45 -8.7632 2.00000 46 -8.7367 2.00000 47 -8.6657 2.00000 48 -8.6061 2.00000 49 -8.5973 2.00000 50 -8.5789 2.00000 51 -8.5545 2.00000 52 -8.5240 2.00000 53 -8.4191 2.00000 54 -8.4160 2.00000 55 -8.4043 2.00000 56 -8.3542 2.00000 57 -8.3278 2.00000 58 -8.3245 2.00000 59 -8.2449 2.00000 60 -8.1959 2.00000 61 -8.0260 2.00000 62 -8.0206 2.00000 63 -8.0106 2.00000 64 -7.9688 2.00000 65 -7.9179 2.00000 66 -7.9015 2.00000 67 -7.8788 2.00000 68 -7.8647 2.00000 69 -7.2263 2.00000 70 -7.2129 2.00000 71 -7.1781 2.00000 72 -7.1769 2.00000 73 -7.0374 2.00000 74 -6.9705 2.00000 75 -6.8272 2.00000 76 -6.7365 2.00000 77 -6.6163 2.00000 78 -6.6027 2.00000 79 -6.4738 2.00000 80 -6.4590 2.00000 81 -5.9820 2.00000 82 -5.9586 2.00000 83 -5.9558 2.00000 84 -5.9107 2.00000 85 -5.4415 2.00000 86 -5.4179 2.00000 87 -5.2793 2.00000 88 -5.2520 2.00000 89 -5.1073 2.00000 90 -5.0938 2.00000 91 -4.8961 2.00000 92 -4.8168 2.00000 93 -4.8089 2.00000 94 -4.8035 2.00000 95 -4.7517 2.00000 96 -4.7377 2.00000 97 -4.6363 2.00000 98 -4.6333 2.00000 99 -4.5689 2.00000 100 -4.4351 2.00000 101 -4.4322 2.00000 102 -4.3938 2.00000 103 -4.3128 2.00000 104 -4.2776 2.00000 105 -3.8785 2.00000 106 -3.8150 2.00000 107 -3.7935 2.00000 108 -3.7711 2.00000 109 -3.7637 2.00000 110 -3.7328 2.00000 111 -3.7183 2.00000 112 -3.7163 2.00000 113 -3.6083 2.00000 114 -3.5938 2.00000 115 -3.5628 2.00000 116 -3.4911 2.00000 117 -3.4476 2.00000 118 -3.4267 2.00000 119 -3.4230 2.00000 120 -3.4126 2.00000 121 -3.3842 2.00000 122 -3.3712 2.00000 123 -3.3600 2.00000 124 -3.3480 2.00000 125 -3.1361 2.00000 126 -3.1250 2.00000 127 -3.0608 2.00000 128 -3.0601 2.00000 129 -2.8579 2.00000 130 -2.8552 2.00000 131 -2.4197 2.00000 132 -2.4184 2.00000 133 -2.3954 2.00000 134 -2.3866 2.00000 135 -2.3844 2.00000 136 -2.3809 2.00000 137 -2.2691 2.00000 138 -2.2210 2.00000 139 -2.1823 2.00000 140 -2.1720 2.00000 141 -2.1659 2.00000 142 -2.0899 2.00000 143 -2.0836 2.00000 144 -2.0260 2.00000 145 -1.8725 2.00000 146 -1.8577 2.00000 147 -1.8424 2.00000 148 -1.7981 2.00000 149 -1.7649 2.00000 150 -1.7615 2.00000 151 -1.7500 2.00000 152 -1.7406 2.00000 153 -1.7362 2.00000 154 -1.7298 2.00000 155 -1.7256 2.00000 156 -1.7046 2.00000 157 -1.6932 2.00000 158 -1.6367 2.00000 159 -1.5609 2.00000 160 -1.5416 2.00000 161 3.8696 0.00000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4578661159 eV energy without entropy= -511.4578661159 energy(sigma->0) = -511.45786612 d Force = 0.4583244E-02[ 0.376E-03, 0.879E-02] d Energy = 0.4492915E-02 0.903E-04 d Force = 0.7198323E+01[ 0.717E+01, 0.723E+01] d Ewald = 0.8737103E+01-0.154E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1450700E-01 (-0.6166125E-01) number of electron 320.0000018 magnetization augmentation part 24.5094696 magnetization free energy = -0.505648356089E+03 energy without entropy= -0.505648356089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.6954144E-03 (-0.1118154E-02) number of electron 320.0000018 magnetization augmentation part 24.5121415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9738 0.9738 free energy = -0.505649051503E+03 energy without entropy= -0.505649051503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1166243E-03 (-0.4524437E-04) number of electron 320.0000018 magnetization augmentation part 24.5136759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 1.1201 1.5824 free energy = -0.505648934879E+03 energy without entropy= -0.505648934879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.3429218E-04 (-0.1651273E-04) number of electron 320.0000018 magnetization augmentation part 24.5136759 magnetization free energy = -0.505648900586E+03 energy without entropy= -0.505648900586E+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 -38.8743 2 -38.8743 3 -39.1783 4 -39.1783 5 -95.7371 6 -95.7371 7 -95.7371 8 -95.7371 9 -75.4015 10 -75.4015 11 -75.4015 12 -75.4015 13 -75.3452 14 -75.3452 15 -75.3452 16 -75.3452 17 -75.3591 18 -75.3590 19 -75.3591 20 -75.3590 21 -75.3691 22 -75.3691 23 -75.3691 24 -75.3691 25 -75.2885 26 -75.2885 27 -75.2885 28 -75.2885 29 -75.1077 30 -75.1077 31 -75.1077 32 -75.1077 33 -75.3869 34 -75.3869 35 -75.3869 36 -75.3869 37 -75.6619 38 -75.6619 39 -75.6619 40 -75.6619 41 -75.3551 42 -75.3551 43 -75.3551 44 -75.3551 45 -75.4416 46 -75.4416 47 -75.4416 48 -75.4416 49 -38.8652 50 -38.8652 51 -38.8652 52 -38.8652 53 -38.8276 54 -38.8276 55 -38.8276 56 -38.8276 57 -38.5792 58 -38.5792 59 -38.5792 60 -38.5792 61 -38.7526 62 -38.7526 63 -38.7526 64 -38.7526 65 -39.0385 66 -39.0385 67 -39.0385 68 -39.0385 69 -39.0055 70 -39.0056 71 -39.0055 72 -39.0056 73 -39.1359 74 -39.1360 75 -39.1359 76 -39.1360 77 -38.8649 78 -38.8649 79 -38.8649 80 -38.8649 81 -38.7238 82 -38.7237 83 -38.7238 84 -38.7237 85 -38.9664 86 -38.9665 87 -38.9664 88 -38.9665 89 -38.9826 90 -38.9826 91 -38.9826 92 -38.9826 93 -38.9626 94 -38.9626 95 -38.9626 96 -38.9626 E-fermi : -1.1824 XC(G=0): -8.3438 alpha+bet : -6.8033 Fermi energy: -1.1824424323 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1068 2.00000 2 -24.1056 2.00000 3 -24.1045 2.00000 4 -24.1033 2.00000 5 -20.5871 2.00000 6 -20.5761 2.00000 7 -20.4177 2.00000 8 -20.3542 2.00000 9 -20.3288 2.00000 10 -20.2705 2.00000 11 -20.1840 2.00000 12 -20.1802 2.00000 13 -20.1549 2.00000 14 -20.1496 2.00000 15 -20.1312 2.00000 16 -20.1275 2.00000 17 -20.0663 2.00000 18 -20.0660 2.00000 19 -20.0614 2.00000 20 -20.0177 2.00000 21 -20.0064 2.00000 22 -19.9813 2.00000 23 -19.9757 2.00000 24 -19.9601 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-0.120533 -0.062824 -0.049444 1.87480 1.55714 6.38074 -0.019501 -0.071575 -0.071097 6.21868 1.55714 5.55201 0.019501 -0.071575 0.071097 -0.68874 2.01901 17.54806 0.019501 0.071575 0.071097 4.96799 2.01901 18.33459 -0.019501 0.071575 -0.071097 2.73481 2.32902 3.78078 -0.004827 0.009622 -0.022921 5.35867 2.32902 8.15197 0.004827 0.009622 0.022921 -1.54875 1.24712 20.14802 0.004827 -0.009622 0.022921 5.82800 1.24712 15.73463 -0.004827 -0.009622 -0.022921 7.79494 0.36018 3.68965 -0.005057 0.041153 -0.056948 0.29855 0.36018 8.24309 0.005057 0.041153 0.056948 3.39173 3.21597 20.19694 0.005057 -0.041153 0.056948 10.88812 3.21597 15.64350 -0.005057 -0.041153 -0.056948 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4729328965 eV energy without entropy= -511.4729328965 energy(sigma->0) = -511.47293290 d Force = 0.1467742E-01[ 0.132E-01, 0.161E-01] d Energy = 0.1506678E-01-0.389E-03 d Force = 0.4103828E+00[ 0.412E+00, 0.409E+00] d Ewald = 0.9866797E+00-0.576E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015067 1 .order -0.014966 -0.016449 -0.013483 (g-gl).g = 0.699E-01 g.g = 0.755E-01 gl.gl = 0.226E+00 g(Force) = 0.738E-01 g(Stress)= 0.170E-02 ortho = 0.294E-02 gamma = 0.30988 trial = 0.21525 opt step = 0.86098 (harmonic = 1.19361) maximal distance =0.00927038 next E = -511.503475 (d E = -0.04561) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2298597E-01 (-0.5547274E+00) number of electron 320.0000018 magnetization augmentation part 24.5044052 magnetization free energy = -0.505671920844E+03 energy without entropy= -0.505671920844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.5948825E-02 (-0.9982431E-02) number of electron 320.0000018 magnetization augmentation part 24.5130549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 0.9773 free energy = -0.505677869669E+03 energy without entropy= -0.505677869669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1055410E-02 (-0.4107737E-03) number of electron 320.0000018 magnetization augmentation part 24.5170705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 1.1296 1.5686 free energy = -0.505676814260E+03 energy without entropy= -0.505676814260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3325072E-03 (-0.1616385E-03) number of electron 320.0000018 magnetization augmentation part 24.5172279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 2.1063 0.9277 0.9277 free energy = -0.505676481752E+03 energy without entropy= -0.505676481752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3759622E-04 (-0.2374371E-04) number of electron 320.0000018 magnetization augmentation part 24.5172279 magnetization free energy = -0.505676444156E+03 energy without entropy= -0.505676444156E+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 -38.8826 2 -38.8826 3 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-.122E-12 -.441E-12 -.142E-12 -.411E-14 -.178E-14 0.622E-14 -.162E-11 -.354E-11 0.277E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 -1.90782 -0.00000 11.96870 0.000000 0.000000 -0.000000 4.04479 3.15036 5.96271 0.000000 0.061743 -0.000000 7.13566 0.42723 17.90977 -0.000000 -0.061743 -0.000000 8.22421 3.19836 2.91374 0.049395 0.007390 -0.069477 9.86276 3.19836 8.96840 -0.049395 0.007390 0.069477 2.95624 0.37923 20.95874 -0.049395 -0.007390 0.069477 1.31769 0.37923 14.90408 0.049395 -0.007390 -0.069477 2.22737 0.69144 3.25120 -0.013825 -0.085391 -0.011728 5.86220 0.69144 8.67422 0.013825 -0.085391 0.011728 8.95308 2.88615 20.62128 0.013825 0.085391 0.011728 5.31825 2.88615 15.19826 -0.013825 0.085391 -0.011728 9.25586 3.14514 3.97785 -0.064068 -0.002180 -0.036698 8.83110 3.14514 7.90429 0.064068 -0.002180 0.036698 1.92458 0.43244 19.89463 0.064068 0.002180 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8.15035 0.000530 0.045708 0.030724 -1.54994 1.24881 20.14069 0.000530 -0.045708 0.030724 5.82387 1.24881 15.72213 -0.000530 -0.045708 -0.030724 7.79227 0.36265 3.68326 -0.011276 0.016448 -0.070616 0.29730 0.36265 8.24216 0.011276 0.016448 0.070616 3.38817 3.21494 20.18922 0.011276 -0.016448 0.070616 10.88315 3.21494 15.63032 -0.011276 -0.016448 -0.070616 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5005287090 eV energy without entropy= -511.5005287090 energy(sigma->0) = -511.50052871 d Force = 0.2713939E-01[ 0.146E-01, 0.397E-01] d Energy = 0.2759581E-01-0.456E-03 d Force = 0.1253883E+01[ 0.127E+01, 0.124E+01] d Ewald = 0.2988863E+01-0.173E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4252786E-01 (-0.2220343E+01) number of electron 320.0000011 magnetization augmentation part 24.4968407 magnetization free energy = -0.505633953890E+03 energy without entropy= -0.505633953890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2395117E-01 (-0.3997840E-01) number of electron 320.0000011 magnetization augmentation part 24.5159866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9845 0.9845 free energy = -0.505657905057E+03 energy without entropy= -0.505657905057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.4256567E-02 (-0.1589524E-02) number of electron 320.0000011 magnetization augmentation part 24.5224608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 1.1572 1.5205 free energy = -0.505653648490E+03 energy without entropy= -0.505653648490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1328709E-02 (-0.6156453E-03) number of electron 320.0000011 magnetization augmentation part 24.5221560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 2.1014 0.9467 0.9467 free energy = -0.505652319781E+03 energy without entropy= -0.505652319781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.1469584E-03 (-0.9653711E-04) number of electron 320.0000011 magnetization augmentation part 24.5224174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3543 2.3717 1.1224 1.1224 0.8009 free energy = -0.505652172823E+03 energy without entropy= -0.505652172823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2017412E-04 (-0.3560185E-04) number of electron 320.0000011 magnetization augmentation part 24.5224174 magnetization free energy = -0.505652152648E+03 energy without entropy= -0.505652152648E+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 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-.284E-13 -.711E-13 0.995E-13 -.600E-14 -.888E-14 -.533E-14 -.160E-11 -.299E-11 -.403E-13 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 -1.90922 -0.00000 11.95620 0.000000 0.000000 -0.000000 4.04087 3.16591 5.95539 0.000000 -0.114578 -0.000000 7.12713 0.41455 17.88887 0.000000 0.114578 -0.000000 8.21165 3.19849 2.91472 0.231628 0.131919 -0.384512 9.86107 3.19849 8.95063 -0.231628 0.131919 0.384512 2.95636 0.38197 20.92954 -0.231628 -0.131919 0.384512 1.30694 0.38197 14.89363 0.231628 -0.131919 -0.384512 2.22228 0.69949 3.23697 -0.011042 -0.276561 0.179959 5.85946 0.69949 8.67380 0.011042 -0.276561 -0.179959 8.94572 2.88097 20.60729 0.011042 0.276561 -0.179959 5.30854 2.88097 15.17046 -0.011042 0.276561 0.179959 9.25427 3.14693 3.96583 -0.153093 -0.020193 0.158337 8.81844 3.14693 7.89951 0.153093 -0.020193 -0.158337 1.91373 0.43354 19.87843 0.153093 0.020193 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-0.008354 0.116061 0.047305 -1.55232 1.25218 20.12603 -0.008354 -0.116061 0.047305 5.81562 1.25218 15.69715 0.008354 -0.116061 -0.047305 7.78695 0.36758 3.67048 -0.023149 -0.032223 -0.098428 0.29480 0.36758 8.24029 0.023149 -0.032223 0.098428 3.38106 3.21288 20.17378 0.023149 0.032223 0.098428 10.87321 3.21288 15.60397 -0.023149 0.032223 -0.098428 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.4767111221 eV energy without entropy= -511.4767111221 energy(sigma->0) = -511.47671112 d Force =-0.2175130E-01[-0.727E-01, 0.291E-01] d Energy =-0.2381759E-01 0.207E-02 d Force = 0.2606814E+01[ 0.267E+01, 0.255E+01] d Ewald = 0.6107257E+01-0.350E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1867703E-01 (-0.1166049E+01) number of electron 320.0000017 magnetization augmentation part 24.5377269 magnetization free energy = -0.505670849853E+03 energy without entropy= -0.505670849853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1248003E-01 (-0.2117884E-01) number of electron 320.0000017 magnetization augmentation part 24.5273221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 0.9483 free energy = -0.505683329880E+03 energy without entropy= -0.505683329880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2279899E-02 (-0.8897081E-03) number of electron 320.0000017 magnetization augmentation part 24.5190061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3230 1.1834 1.4627 free energy = -0.505681049981E+03 energy without entropy= -0.505681049981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6930684E-03 (-0.3430310E-03) number of electron 320.0000017 magnetization augmentation part 24.5183674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 2.1042 0.9285 0.9285 free energy = -0.505680356912E+03 energy without entropy= -0.505680356912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.6464806E-04 (-0.4814851E-04) number of electron 320.0000017 magnetization augmentation part 24.5183674 magnetization free energy = -0.505680292264E+03 energy without entropy= -0.505680292264E+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 -38.8753 2 -38.8753 3 -39.2312 4 -39.2312 5 -95.7351 6 -95.7351 7 -95.7351 8 -95.7351 9 -75.4233 10 -75.4233 11 -75.4233 12 -75.4233 13 -75.3559 14 -75.3559 15 -75.3559 16 -75.3559 17 -75.2864 18 -75.2864 19 -75.2864 20 -75.2864 21 -75.3990 22 -75.3990 23 -75.3990 24 -75.3990 25 -75.2655 26 -75.2655 27 -75.2655 28 -75.2655 29 -75.0897 30 -75.0897 31 -75.0897 32 -75.0897 33 -75.3351 34 -75.3350 35 -75.3351 36 -75.3350 37 -75.7155 38 -75.7155 39 -75.7155 40 -75.7155 41 -75.3621 42 -75.3621 43 -75.3621 44 -75.3621 45 -75.4349 46 -75.4348 47 -75.4349 48 -75.4348 49 -38.8557 50 -38.8557 51 -38.8557 52 -38.8557 53 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0.019176 6.19721 2.63422 19.13651 -0.078068 -0.036241 -0.019176 1.87018 1.55085 6.36942 0.092560 -0.026307 -0.017586 6.21724 1.55085 5.55197 -0.092560 -0.026307 0.017586 -0.68878 2.02753 17.53916 -0.092560 0.026307 0.017586 4.95978 2.02753 18.31275 0.092560 0.026307 -0.017586 2.73199 2.32864 3.77193 0.001946 0.063273 -0.038399 5.35542 2.32864 8.14945 -0.001946 0.063273 0.038399 -1.55059 1.24974 20.13665 -0.001946 -0.063273 0.038399 5.82160 1.24974 15.71526 0.001946 -0.063273 -0.038399 7.79081 0.36401 3.67975 -0.014626 0.004856 -0.081604 0.29661 0.36401 8.24164 0.014626 0.004856 0.081604 3.38622 3.21437 20.18497 0.014626 -0.004856 0.081604 10.88041 3.21437 15.62307 -0.014626 -0.004856 -0.081604 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5044602018 eV energy without entropy= -511.5044602018 energy(sigma->0) = -511.50446020 d Force = 0.2607480E-01[-0.575E-03, 0.527E-01] d Energy = 0.2774908E-01-0.167E-02 d Force =-0.1872380E+01[-0.184E+01,-0.190E+01] d Ewald =-0.4428720E+01 0.256E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1322522E-01 (-0.1363926E+00) number of electron 320.0000016 magnetization augmentation part 24.5182190 magnetization free energy = -0.505693582135E+03 energy without entropy= -0.505693582135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2390445E-02 (-0.2909457E-02) number of electron 320.0000016 magnetization augmentation part 24.5177206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0404 1.0404 free energy = -0.505695972580E+03 energy without entropy= -0.505695972580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3654742E-03 (-0.6113126E-04) number of electron 320.0000016 magnetization augmentation part 24.5201026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 1.0752 1.8044 free energy = -0.505695607106E+03 energy without entropy= -0.505695607106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1022972E-03 (-0.3731976E-04) number of electron 320.0000016 magnetization augmentation part 24.5209913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 2.2959 1.0238 1.0238 free energy = -0.505695504808E+03 energy without entropy= -0.505695504808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2548892E-05 (-0.7833768E-05) number of electron 320.0000016 magnetization augmentation part 24.5209913 magnetization free energy = -0.505695502260E+03 energy without entropy= -0.505695502260E+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 -38.8976 2 -38.8975 3 -39.2266 4 -39.2266 5 -95.7333 6 -95.7333 7 -95.7333 8 -95.7333 9 -75.4200 10 -75.4200 11 -75.4200 12 -75.4200 13 -75.3486 14 -75.3486 15 -75.3486 16 -75.3486 17 -75.3011 18 -75.3011 19 -75.3011 20 -75.3011 21 -75.3920 22 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0.165E-03 0.314E-02 0.775E+01 -.405E+02 0.357E+02 -.880E+01 0.471E+02 -.398E+02 0.105E+01 -.675E+01 0.402E+01 -.292E-03 0.165E-03 -.314E-02 0.567E+01 -.400E+02 0.370E+02 -.625E+01 0.464E+02 -.417E+02 0.556E+00 -.643E+01 0.459E+01 -.335E-03 0.133E-03 -.319E-02 -.567E+01 -.400E+02 -.370E+02 0.625E+01 0.464E+02 0.417E+02 -.556E+00 -.643E+01 -.459E+01 0.335E-03 0.133E-03 0.319E-02 -.567E+01 0.400E+02 -.370E+02 0.625E+01 -.464E+02 0.417E+02 -.556E+00 0.643E+01 -.459E+01 0.335E-03 -.133E-03 0.319E-02 0.567E+01 0.400E+02 0.370E+02 -.625E+01 -.464E+02 -.417E+02 0.556E+00 0.643E+01 0.459E+01 -.335E-03 -.133E-03 -.319E-02 ----------------------------------------------------------------------------------------------- 0.458E-10 -.103E-10 -.510E-10 0.103E-12 0.711E-13 -.199E-12 -.382E-13 -.160E-13 -.213E-13 0.406E-13 0.518E-11 0.284E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 -1.90790 -0.00000 11.96489 0.000000 0.000000 0.000000 4.04297 3.15807 5.96050 -0.000000 -0.029977 -0.000000 7.13199 0.42103 17.90344 0.000000 0.029977 0.000000 8.21923 3.19907 2.91288 0.062905 0.013584 -0.074743 9.86056 3.19907 8.96422 -0.062905 0.013584 0.074743 2.95574 0.38003 20.95105 -0.062905 -0.013584 0.074743 1.31440 0.38003 14.89972 0.062905 -0.013584 -0.074743 2.22482 0.69358 3.24566 -0.014829 -0.136678 0.054222 5.86112 0.69358 8.67533 0.014829 -0.136678 -0.054222 8.95014 2.88553 20.61827 0.014829 0.136678 -0.054222 5.31384 2.88553 15.18860 -0.014829 0.136678 0.054222 9.25378 3.14602 3.97353 -0.081418 -0.000600 0.033837 8.82601 3.14602 7.90357 0.081418 -0.000600 -0.033837 1.92119 0.43308 19.89040 0.081418 0.000600 -0.033837 2.34895 0.43308 15.96037 -0.081418 0.000600 0.033837 8.85634 3.51628 1.59447 0.033119 0.002937 -0.109729 9.22345 3.51628 10.28262 -0.033119 0.002937 0.109729 2.31862 0.06283 22.26946 -0.033119 -0.002937 0.109729 1.95152 0.06283 13.58131 0.033119 -0.002937 -0.109729 7.53255 1.87633 2.78917 -0.012450 0.089301 0.084475 10.54724 1.87633 9.08792 0.012450 0.089301 -0.084475 3.64241 1.70277 21.07476 0.012450 -0.089301 -0.084475 0.62772 1.70277 14.77601 -0.012450 -0.089301 0.084475 10.72652 1.57180 1.05958 -0.005567 0.028983 0.015179 7.35327 1.57180 10.81752 0.005567 0.028983 -0.015179 0.44845 2.00730 22.80435 0.005567 -0.028983 -0.015179 3.82169 2.00730 13.04641 -0.005567 -0.028983 0.015179 5.09876 2.35023 1.62264 -0.009525 -0.022057 0.046903 2.98719 2.35023 10.29835 0.009525 -0.022057 -0.046903 6.07621 1.22887 22.24129 0.009525 0.022057 -0.046903 8.18778 1.22887 13.56558 -0.009525 0.022057 0.046903 8.02957 0.37457 0.48296 0.001836 0.019459 -0.031655 0.05637 0.37457 11.43803 -0.001836 0.019459 0.031655 -1.85153 -0.37457 23.40292 -0.001836 -0.019459 0.031655 6.12167 -0.37457 12.44785 0.001836 -0.019459 -0.031655 7.73067 1.07798 6.65822 0.042946 -0.071079 0.001234 10.34912 1.07798 5.21887 -0.042946 -0.071079 -0.001234 3.44429 2.50112 17.20571 -0.042946 0.071079 -0.001234 0.82584 2.50112 18.64506 0.042946 0.071079 0.001234 2.75834 1.75325 6.73847 -0.064088 0.017523 0.002067 5.32761 1.75325 5.18252 0.064088 0.017523 -0.002067 8.41663 1.82585 17.12546 0.064088 -0.017523 -0.002067 5.84736 1.82585 18.68141 -0.064088 -0.017523 0.002067 12.85408 3.15730 4.24539 0.005116 0.019073 -0.002950 5.22571 3.15730 7.63171 -0.005116 0.019073 0.002950 -1.67911 0.42180 19.61854 -0.005116 -0.019073 0.002950 5.94925 0.42180 16.23223 0.005116 -0.019073 -0.002950 1.25560 1.33156 1.90517 0.008922 0.031953 -0.000815 6.83034 1.33156 10.01582 -0.008922 0.031953 0.000815 -0.07449 2.24754 22.00266 -0.008922 -0.031953 0.000815 4.34462 2.24754 13.84811 0.008922 -0.031953 -0.000815 10.11654 2.31179 1.29446 -0.024021 0.030065 -0.007666 7.96325 2.31179 10.58263 0.024021 0.030065 0.007666 1.05842 1.26732 22.56947 0.024021 -0.030065 0.007666 3.21171 1.26732 13.28130 -0.024021 -0.030065 -0.007666 4.61359 1.48887 1.57765 -0.031779 0.013692 -0.010765 3.47236 1.48887 10.34334 0.031779 0.013692 0.010765 6.56138 2.09023 22.28628 0.031779 -0.013692 0.010765 7.70261 2.09023 13.52059 -0.031779 -0.013692 -0.010765 5.91840 2.18349 2.14238 -0.007158 -0.044308 0.003413 2.16754 2.18349 9.77861 0.007158 -0.044308 -0.003413 5.25656 1.39561 21.72155 0.007158 0.044308 -0.003413 9.00742 1.39561 14.08532 -0.007158 0.044308 0.003413 7.76700 0.98484 1.20622 -0.042166 -0.018191 0.002823 0.31895 0.98484 10.71477 0.042166 -0.018191 -0.002823 3.40797 2.59426 22.65771 0.042166 0.018191 -0.002823 10.85602 2.59426 13.14916 -0.042166 0.018191 0.002823 7.27201 0.22158 -0.12067 -0.058491 0.031059 0.003383 0.81393 0.22158 12.04166 0.058491 0.031059 -0.003383 7.71876 3.35752 0.05482 0.058491 -0.031059 -0.003383 10.36103 3.35752 11.82227 -0.058491 -0.031059 0.003383 7.11735 0.71861 7.34620 -0.043566 -0.007850 0.037773 0.96859 0.71861 4.57479 0.043566 -0.007850 -0.037773 4.05761 2.86049 16.51773 0.043566 0.007850 -0.037773 10.20637 2.86049 19.28914 -0.043566 0.007850 0.037773 8.17747 1.84722 7.11063 -0.029514 0.070928 -0.015857 9.90232 1.84722 4.76647 0.029514 0.070928 0.015857 2.99750 1.73188 16.75331 0.029514 -0.070928 0.015857 1.27264 1.73188 19.09746 -0.029514 -0.070928 -0.015857 3.10428 0.94430 7.19318 -0.063364 0.015418 -0.006273 4.98166 0.94430 4.72781 0.063364 0.015418 0.006273 8.07068 2.63480 16.67075 0.063364 -0.015418 0.006273 6.19330 2.63480 19.13612 -0.063364 -0.015418 -0.006273 1.87031 1.54894 6.36752 0.021041 -0.037758 -0.041799 6.21563 1.54894 5.55347 -0.021041 -0.037758 0.041799 -0.68919 2.03016 17.54031 -0.021041 0.037758 0.041799 4.95933 2.03016 18.31046 0.021041 0.037758 -0.041799 2.73131 2.32943 3.76996 0.001796 0.057050 -0.044900 5.35463 2.32943 8.15103 -0.001796 0.057050 0.044900 -1.55019 1.24967 20.13787 -0.001796 -0.057050 0.044900 5.82033 1.24967 15.71290 0.001796 -0.057050 -0.044900 7.78933 0.36508 3.67715 -0.011260 -0.030347 -0.054305 0.29662 0.36508 8.24385 0.011260 -0.030347 0.054305 3.38564 3.21402 20.18679 0.011260 0.030347 0.054305 10.87835 3.21402 15.62009 -0.011260 0.030347 -0.054305 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5173169620 eV energy without entropy= -511.5173169620 energy(sigma->0) = -511.51731696 d Force = 0.1278959E-01[ 0.741E-02, 0.182E-01] d Energy = 0.1285676E-01-0.672E-04 d Force =-0.1625700E+01[-0.165E+01,-0.160E+01] d Ewald =-0.1486816E+01-0.139E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012857 1 .order -0.012873 -0.018246 -0.007501 (g-gl).g = 0.754E-01 g.g = 0.701E-01 gl.gl = 0.755E-01 g(Force) = 0.689E-01 g(Stress)= 0.123E-02 ortho =-0.301E-03 gamma = 0.99874 trial = 0.26122 opt step = 0.44359 (harmonic = 0.44359) maximal distance =0.00640693 next E = -511.519952 (d E = -0.01549) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3334777E-02 (-0.6660583E-01) number of electron 320.0000015 magnetization augmentation part 24.5204262 magnetization free energy = -0.505698839586E+03 energy without entropy= -0.505698839586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1224386E-02 (-0.1449254E-02) number of electron 320.0000015 magnetization augmentation part 24.5197780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1104 1.1104 free energy = -0.505700063972E+03 energy without entropy= -0.505700063972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1713374E-03 (-0.3054392E-04) number of electron 320.0000015 magnetization augmentation part 24.5215974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 1.0190 1.9538 free energy = -0.505699892635E+03 energy without entropy= -0.505699892635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.3768911E-04 (-0.1695127E-04) number of electron 320.0000015 magnetization augmentation part 24.5215974 magnetization free energy = -0.505699854946E+03 energy without entropy= -0.505699854946E+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 -38.9122 2 -38.9122 3 -39.2254 4 -39.2254 5 -95.7319 6 -95.7319 7 -95.7319 8 -95.7319 9 -75.4180 10 -75.4179 11 -75.4180 12 -75.4179 13 -75.3442 14 -75.3442 15 -75.3442 16 -75.3442 17 -75.3103 18 -75.3103 19 -75.3103 20 -75.3103 21 -75.3871 22 -75.3870 23 -75.3871 24 -75.3870 25 -75.2829 26 -75.2829 27 -75.2829 28 -75.2829 29 -75.1080 30 -75.1080 31 -75.1080 32 -75.1080 33 -75.3447 34 -75.3447 35 -75.3447 36 -75.3447 37 -75.6972 38 -75.6972 39 -75.6972 40 -75.6972 41 -75.3532 42 -75.3532 43 -75.3532 44 -75.3532 45 -75.4219 46 -75.4219 47 -75.4219 48 -75.4219 49 -38.8503 50 -38.8503 51 -38.8503 52 -38.8503 53 -38.8467 54 -38.8467 55 -38.8467 56 -38.8467 57 -38.5969 58 -38.5969 59 -38.5969 60 -38.5969 61 -38.7651 62 -38.7651 63 -38.7651 64 -38.7651 65 -38.9987 66 -38.9987 67 -38.9987 68 -38.9987 69 -38.9474 70 -38.9475 71 -38.9474 72 -38.9475 73 -39.1478 74 -39.1478 75 -39.1478 76 -39.1478 77 -38.8818 78 -38.8819 79 -38.8818 80 -38.8819 81 -38.7547 82 -38.7547 83 -38.7547 84 -38.7547 85 -38.9744 86 -38.9745 87 -38.9744 88 -38.9745 89 -38.9746 90 -38.9746 91 -38.9746 92 -38.9746 93 -38.9223 94 -38.9223 95 -38.9223 96 -38.9223 E-fermi : -1.2548 XC(G=0): -8.3477 alpha+bet : -6.8082 Fermi energy: -1.2547977970 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1248 2.00000 2 -24.1236 2.00000 3 -24.1225 2.00000 4 -24.1213 2.00000 5 -20.5999 2.00000 6 -20.5910 2.00000 7 -20.4194 2.00000 8 -20.3772 2.00000 9 -20.3093 2.00000 10 -20.2759 2.00000 11 -20.1713 2.00000 12 -20.1700 2.00000 13 -20.1564 2.00000 14 -20.1358 2.00000 15 -20.1343 2.00000 16 -20.1209 2.00000 17 -20.0813 2.00000 18 -20.0777 2.00000 19 -20.0529 2.00000 20 -20.0121 2.00000 21 -20.0121 2.00000 22 -19.9871 2.00000 23 -19.9813 2.00000 24 -19.9471 2.00000 25 -19.9303 2.00000 26 -19.9167 2.00000 27 -19.8385 2.00000 28 -19.8246 2.00000 29 -19.7990 2.00000 30 -19.7912 2.00000 31 -19.7847 2.00000 32 -19.7652 2.00000 33 -19.7360 2.00000 34 -19.7221 2.00000 35 -19.7164 2.00000 36 -19.7099 2.00000 37 -19.6660 2.00000 38 -19.6461 2.00000 39 -19.6442 2.00000 40 -19.6214 2.00000 41 -10.0232 2.00000 42 -9.9857 2.00000 43 -9.9675 2.00000 44 -9.9278 2.00000 45 -8.7628 2.00000 46 -8.7490 2.00000 47 -8.6347 2.00000 48 -8.6112 2.00000 49 -8.5983 2.00000 50 -8.5887 2.00000 51 -8.5284 2.00000 52 -8.5237 2.00000 53 -8.4090 2.00000 54 -8.3957 2.00000 55 -8.3866 2.00000 56 -8.3383 2.00000 57 -8.3073 2.00000 58 -8.3004 2.00000 59 -8.2253 2.00000 60 -8.1692 2.00000 61 -8.0228 2.00000 62 -8.0181 2.00000 63 -8.0177 2.00000 64 -7.9658 2.00000 65 -7.8818 2.00000 66 -7.8700 2.00000 67 -7.8423 2.00000 68 -7.8269 2.00000 69 -7.2382 2.00000 70 -7.2249 2.00000 71 -7.1867 2.00000 72 -7.1857 2.00000 73 -7.0258 2.00000 74 -6.9534 2.00000 75 -6.8275 2.00000 76 -6.7244 2.00000 77 -6.6039 2.00000 78 -6.5728 2.00000 79 -6.4563 2.00000 80 -6.4511 2.00000 81 -5.9664 2.00000 82 -5.9528 2.00000 83 -5.9343 2.00000 84 -5.9008 2.00000 85 -5.4419 2.00000 86 -5.4225 2.00000 87 -5.2973 2.00000 88 -5.2733 2.00000 89 -5.0799 2.00000 90 -5.0718 2.00000 91 -4.9090 2.00000 92 -4.8400 2.00000 93 -4.7917 2.00000 94 -4.7782 2.00000 95 -4.7301 2.00000 96 -4.7227 2.00000 97 -4.6381 2.00000 98 -4.6357 2.00000 99 -4.5921 2.00000 100 -4.4705 2.00000 101 -4.4500 2.00000 102 -4.3991 2.00000 103 -4.3471 2.00000 104 -4.3019 2.00000 105 -3.8730 2.00000 106 -3.8208 2.00000 107 -3.7979 2.00000 108 -3.7856 2.00000 109 -3.7704 2.00000 110 -3.7275 2.00000 111 -3.7219 2.00000 112 -3.7121 2.00000 113 -3.6072 2.00000 114 -3.5908 2.00000 115 -3.5501 2.00000 116 -3.4962 2.00000 117 -3.4539 2.00000 118 -3.4415 2.00000 119 -3.4362 2.00000 120 -3.4253 2.00000 121 -3.3873 2.00000 122 -3.3822 2.00000 123 -3.3678 2.00000 124 -3.3612 2.00000 125 -3.1151 2.00000 126 -3.1059 2.00000 127 -3.0739 2.00000 128 -3.0724 2.00000 129 -2.8291 2.00000 130 -2.8267 2.00000 131 -2.4170 2.00000 132 -2.4165 2.00000 133 -2.3902 2.00000 134 -2.3887 2.00000 135 -2.3802 2.00000 136 -2.3714 2.00000 137 -2.2574 2.00000 138 -2.2166 2.00000 139 -2.1707 2.00000 140 -2.1661 2.00000 141 -2.1634 2.00000 142 -2.0772 2.00000 143 -2.0663 2.00000 144 -2.0086 2.00000 145 -1.8377 2.00000 146 -1.8281 2.00000 147 -1.8267 2.00000 148 -1.7931 2.00000 149 -1.7617 2.00000 150 -1.7567 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3.21378 20.18805 0.008985 0.054511 0.036059 10.87691 3.21378 15.61800 -0.008985 0.054511 -0.036059 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5200440024 eV energy without entropy= -511.5200440024 energy(sigma->0) = -511.52004400 d Force = 0.2594560E-02[ 0.141E-04, 0.517E-02] d Energy = 0.2727040E-02-0.132E-03 d Force =-0.1162417E+01[-0.117E+01,-0.115E+01] d Ewald =-0.1065135E+01-0.973E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1275014E-01 (-0.8327122E-01) number of electron 320.0000014 magnetization augmentation part 24.5245598 magnetization free energy = -0.505712642771E+03 energy without entropy= -0.505712642771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.9971113E-03 (-0.1623388E-02) number of electron 320.0000014 magnetization augmentation part 24.5188365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0387 1.0387 free energy = -0.505713639882E+03 energy without entropy= -0.505713639882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1824142E-03 (-0.3854550E-04) number of electron 320.0000014 magnetization augmentation part 24.5191278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 1.1084 1.7917 free energy = -0.505713457468E+03 energy without entropy= -0.505713457468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.4074565E-04 (-0.2294142E-04) number of electron 320.0000014 magnetization augmentation part 24.5191278 magnetization free energy = -0.505713416722E+03 energy without entropy= -0.505713416722E+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 -38.9263 2 -38.9263 3 -39.2305 4 -39.2305 5 -95.7321 6 -95.7321 7 -95.7321 8 -95.7321 9 -75.4166 10 -75.4166 11 -75.4166 12 -75.4166 13 -75.3461 14 -75.3461 15 -75.3461 16 -75.3461 17 -75.3096 18 -75.3096 19 -75.3096 20 -75.3096 21 -75.3894 22 -75.3894 23 -75.3894 24 -75.3894 25 -75.2853 26 -75.2853 27 -75.2853 28 -75.2853 29 -75.1103 30 -75.1103 31 -75.1103 32 -75.1103 33 -75.3462 34 -75.3462 35 -75.3462 36 -75.3462 37 -75.6968 38 -75.6968 39 -75.6968 40 -75.6968 41 -75.3551 42 -75.3551 43 -75.3551 44 -75.3551 45 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0.003955 4.98443 0.94457 4.72809 0.044790 0.006259 -0.003955 8.07206 2.63573 16.67312 0.044790 -0.006259 -0.003955 6.18650 2.63573 19.13975 -0.044790 -0.006259 0.003955 1.86972 1.54596 6.36560 -0.039202 -0.040134 -0.061694 6.21358 1.54596 5.55721 0.039202 -0.040134 0.061694 -0.69014 2.03434 17.54666 0.039202 0.040134 0.061694 4.95735 2.03434 18.31063 -0.039202 0.040134 -0.061694 2.73022 2.33137 3.76746 0.004464 0.056152 -0.039977 5.35309 2.33137 8.15536 -0.004464 0.056152 0.039977 -1.55064 1.24893 20.14481 -0.004464 -0.056152 0.039977 5.81784 1.24893 15.71248 0.004464 -0.056152 -0.039977 7.78695 0.36569 3.67377 -0.005877 -0.044208 -0.032814 0.29635 0.36569 8.24904 0.005877 -0.044208 0.032814 3.38398 3.21461 20.19407 0.005877 0.044208 0.032814 10.87458 3.21461 15.61880 -0.005877 0.044208 -0.032814 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5295254845 eV energy without entropy= -511.5295254845 energy(sigma->0) = -511.52952548 d Force = 0.8946918E-02[ 0.723E-02, 0.107E-01] d Energy = 0.9481482E-02-0.535E-03 d Force =-0.1559094E+00[-0.154E+00,-0.158E+00] d Ewald =-0.1193688E+01 0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009481 1 .order -0.009332 -0.011139 -0.007525 (g-gl).g = 0.355E-01 g.g = 0.372E-01 gl.gl = 0.701E-01 g(Force) = 0.358E-01 g(Stress)= 0.142E-02 ortho = 0.410E-03 gamma = 0.50632 trial = 0.29770 opt step = 0.91759 (harmonic = 0.91759) maximal distance =0.00795858 next E = -511.537211 (d E = -0.01717) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1384577E-01 (-0.3615927E+00) number of electron 320.0000012 magnetization augmentation part 24.5255405 magnetization free energy = -0.505727303235E+03 energy without entropy= -0.505727303235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.4310490E-02 (-0.6995709E-02) number of electron 320.0000012 magnetization augmentation part 24.5139596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0546 1.0546 free energy = -0.505731613725E+03 energy without entropy= -0.505731613725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.7904617E-03 (-0.1697227E-03) number of electron 320.0000012 magnetization augmentation part 24.5143345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 1.0948 1.8076 free energy = -0.505730823263E+03 energy without entropy= -0.505730823263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1584883E-03 (-0.1029160E-03) number of electron 320.0000012 magnetization augmentation part 24.5167695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 2.1171 0.9703 0.9703 free energy = -0.505730664775E+03 energy without entropy= -0.505730664775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4144837E-05 (-0.1325317E-04) number of electron 320.0000012 magnetization augmentation part 24.5167695 magnetization free energy = -0.505730668920E+03 energy without entropy= -0.505730668920E+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 -38.9517 2 -38.9517 3 -39.2455 4 -39.2455 5 -95.7319 6 -95.7319 7 -95.7319 8 -95.7319 9 -75.4093 10 -75.4093 11 -75.4093 12 -75.4093 13 -75.3491 14 -75.3491 15 -75.3491 16 -75.3491 17 -75.3148 18 -75.3148 19 -75.3148 20 -75.3148 21 -75.3910 22 -75.3910 23 -75.3910 24 -75.3910 25 -75.2858 26 -75.2858 27 -75.2858 28 -75.2858 29 -75.1114 30 -75.1114 31 -75.1114 32 -75.1114 33 -75.3464 34 -75.3464 35 -75.3464 36 -75.3464 37 -75.6977 38 -75.6977 39 -75.6977 40 -75.6977 41 -75.3618 42 -75.3618 43 -75.3618 44 -75.3618 45 -75.4321 46 -75.4321 47 -75.4321 48 -75.4321 49 -38.8680 50 -38.8680 51 -38.8680 52 -38.8680 53 -38.8239 54 -38.8239 55 -38.8239 56 -38.8239 57 -38.6100 58 -38.6100 59 -38.6100 60 -38.6100 61 -38.7571 62 -38.7571 63 -38.7571 64 -38.7571 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0.371E+02 -.606E+01 -.460E+02 -.418E+02 0.541E+00 0.641E+01 0.461E+01 -.582E-03 0.540E-04 -.114E-03 ----------------------------------------------------------------------------------------------- 0.770E-10 0.194E-10 -.237E-09 -.157E-12 -.426E-13 -.639E-13 -.422E-14 -.622E-14 0.355E-14 -.224E-11 -.320E-12 0.111E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 -1.90879 -0.00000 11.97267 0.000000 -0.000000 0.000000 4.03997 3.16466 5.96359 0.000000 -0.100644 0.000000 7.12555 0.41709 17.91353 -0.000000 0.100644 0.000000 8.21605 3.20125 2.91062 0.016386 0.049757 -0.052751 9.85263 3.20125 8.97109 -0.016386 0.049757 0.052751 2.94947 0.38050 20.96651 -0.016386 -0.049757 0.052751 1.31289 0.38050 14.90603 0.016386 -0.049757 -0.052751 2.22066 0.68746 3.24629 -0.019143 -0.026229 0.033825 5.85928 0.68746 8.68090 0.019143 -0.026229 -0.033825 8.94486 2.89429 20.63083 0.019143 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-0.026793 0.065909 -0.69151 2.03922 17.55823 0.059113 0.026793 0.065909 4.95387 2.03922 18.31431 -0.059113 0.026793 -0.065909 2.72894 2.33426 3.76510 0.009884 0.064565 -0.019560 5.35101 2.33426 8.16209 -0.009884 0.064565 0.019560 -1.55215 1.24749 20.15750 -0.009884 -0.064565 0.019560 5.81452 1.24749 15.71503 0.009884 -0.064565 -0.019560 7.78416 0.36541 3.67053 0.000638 -0.022670 -0.026360 0.29578 0.36541 8.25666 -0.000638 -0.022670 0.026360 3.38136 3.21634 20.20659 -0.000638 0.022670 0.026360 10.86974 3.21634 15.62047 0.000638 0.022670 -0.026360 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5383104224 eV energy without entropy= -511.5383104224 energy(sigma->0) = -511.53831042 d Force = 0.8195275E-02[ 0.134E-02, 0.150E-01] d Energy = 0.8784938E-02-0.590E-03 d Force =-0.3129248E+00[-0.305E+00,-0.321E+00] d Ewald =-0.2473158E+01 0.216E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1029765E-01 (-0.1116502E+00) number of electron 320.0000009 magnetization augmentation part 24.5202415 magnetization free energy = -0.505740962429E+03 energy without entropy= -0.505740962429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1419866E-02 (-0.2270137E-02) number of electron 320.0000009 magnetization augmentation part 24.5151730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9764 0.9764 free energy = -0.505742382295E+03 energy without entropy= -0.505742382295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2301794E-03 (-0.6938035E-04) number of electron 320.0000009 magnetization augmentation part 24.5146523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 1.0768 1.7032 free energy = -0.505742152116E+03 energy without entropy= -0.505742152116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.7281783E-04 (-0.2943781E-04) number of electron 320.0000009 magnetization augmentation part 24.5146523 magnetization free energy = -0.505742079298E+03 energy without entropy= -0.505742079298E+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 -38.9648 2 -38.9648 3 -39.2576 4 -39.2576 5 -95.7320 6 -95.7320 7 -95.7320 8 -95.7320 9 -75.4088 10 -75.4088 11 -75.4088 12 -75.4088 13 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-38.9348 E-fermi : -1.2674 XC(G=0): -8.3440 alpha+bet : -6.8005 Fermi energy: -1.2674289046 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1267 2.00000 2 -24.1256 2.00000 3 -24.1244 2.00000 4 -24.1233 2.00000 5 -20.6032 2.00000 6 -20.5945 2.00000 7 -20.4222 2.00000 8 -20.3814 2.00000 9 -20.3112 2.00000 10 -20.2793 2.00000 11 -20.1774 2.00000 12 -20.1757 2.00000 13 -20.1593 2.00000 14 -20.1461 2.00000 15 -20.1350 2.00000 16 -20.1308 2.00000 17 -20.0788 2.00000 18 -20.0758 2.00000 19 -20.0548 2.00000 20 -20.0170 2.00000 21 -20.0157 2.00000 22 -19.9914 2.00000 23 -19.9858 2.00000 24 -19.9503 2.00000 25 -19.9335 2.00000 26 -19.9243 2.00000 27 -19.8408 2.00000 28 -19.8282 2.00000 29 -19.8037 2.00000 30 -19.7997 2.00000 31 -19.7908 2.00000 32 -19.7765 2.00000 33 -19.7376 2.00000 34 -19.7246 2.00000 35 -19.7186 2.00000 36 -19.7138 2.00000 37 -19.6628 2.00000 38 -19.6446 2.00000 39 -19.6403 2.00000 40 -19.6197 2.00000 41 -10.0186 2.00000 42 -9.9820 2.00000 43 -9.9626 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0.024730 -0.017815 0.045223 3.20730 1.26538 13.29471 -0.024730 -0.017815 -0.045223 4.60754 1.49115 1.57856 -0.048775 0.007078 -0.022297 3.47265 1.49115 10.35133 0.048775 0.007078 0.022297 6.55910 2.09149 22.30344 0.048775 -0.007078 0.022297 7.69399 2.09149 13.53067 -0.048775 -0.007078 -0.022297 5.91389 2.17277 2.14639 0.000299 0.004933 0.002959 2.16630 2.17277 9.78350 -0.000299 0.004933 -0.002959 5.25275 1.40988 21.73561 -0.000299 -0.004933 -0.002959 9.00034 1.40988 14.09850 0.000299 -0.004933 0.002959 7.75318 0.98282 1.21013 -0.015950 -0.030792 -0.025401 0.32701 0.98282 10.71975 0.015950 -0.030792 0.025401 3.41346 2.59983 22.67186 0.015950 0.030792 0.025401 10.83963 2.59983 13.16225 -0.015950 0.030792 -0.025401 7.25671 0.22730 -0.12113 -0.015657 0.030533 0.015529 0.82349 0.22730 12.05102 0.015657 0.030533 -0.015529 7.72454 3.35534 0.05446 0.015657 -0.030533 -0.015529 10.34316 3.35534 11.83098 -0.015657 -0.030533 0.015529 7.10686 0.72269 7.35602 0.013622 -0.021073 0.016826 0.97334 0.72269 4.57387 -0.013622 -0.021073 -0.016826 4.05979 2.85996 16.52598 -0.013622 0.021073 -0.016826 10.19330 2.85996 19.30813 0.013622 0.021073 0.016826 8.16289 1.85724 7.11213 -0.018438 -0.025017 -0.028686 9.90481 1.85724 4.77331 0.018438 -0.025017 0.028686 3.00375 1.72541 16.76986 0.018438 0.025017 0.028686 1.26184 1.72541 19.10869 -0.018438 0.025017 -0.028686 3.09019 0.94538 7.19964 -0.015696 0.021604 0.010561 4.99001 0.94538 4.73025 0.015696 0.021604 -0.010561 8.07646 2.63727 16.68236 0.015696 -0.021604 -0.010561 6.17663 2.63727 19.15175 -0.015696 -0.021604 0.010561 1.86779 1.54070 6.36292 -0.004826 -0.002536 -0.041030 6.21240 1.54070 5.56696 0.004826 -0.002536 0.041030 -0.68865 2.04194 17.56352 0.004826 0.002536 0.041030 4.95424 2.04194 18.31503 -0.004826 0.002536 -0.041030 2.72905 2.33661 3.76401 0.007760 0.035042 -0.026406 5.35115 2.33661 8.16588 -0.007760 0.035042 0.026406 -1.54991 1.24603 20.16244 -0.007760 -0.035042 0.026406 5.81550 1.24603 15.71612 0.007760 -0.035042 -0.026406 7.78342 0.36499 3.66971 0.004709 -0.009547 -0.020533 0.29677 0.36499 8.26017 -0.004709 -0.009547 0.020533 3.38322 3.21765 20.21228 -0.004709 0.009547 0.020533 10.86987 3.21765 15.62183 0.004709 0.009547 -0.020533 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5459200967 eV energy without entropy= -511.5459200967 energy(sigma->0) = -511.54592010 d Force = 0.7188279E-02[ 0.334E-02, 0.110E-01] d Energy = 0.7609674E-02-0.421E-03 d Force = 0.9060763E+00[ 0.901E+00, 0.911E+00] d Ewald = 0.2071998E+00 0.699E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007610 1 .order -0.007472 -0.011324 -0.003621 (g-gl).g = 0.372E-01 g.g = 0.381E-01 gl.gl = 0.372E-01 g(Force) = 0.368E-01 g(Stress)= 0.130E-02 ortho = 0.189E-02 gamma = 0.99952 trial = 0.28315 opt step = 0.41623 (harmonic = 0.41623) maximal distance =0.00527260 next E = -511.546634 (d E = -0.00832) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.2465610E-02 (-0.2464092E-01) number of electron 320.0000008 magnetization augmentation part 24.5176948 magnetization free energy = -0.505744617726E+03 energy without entropy= -0.505744617726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2999971E-03 (-0.4993292E-03) number of electron 320.0000008 magnetization augmentation part 24.5150793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9989 0.9989 free energy = -0.505744917723E+03 energy without entropy= -0.505744917723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.4911508E-04 (-0.1543791E-04) number of electron 320.0000008 magnetization augmentation part 24.5150793 magnetization free energy = -0.505744868608E+03 energy without entropy= -0.505744868608E+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 -38.9706 2 -38.9706 3 -39.2628 4 -39.2628 5 -95.7323 6 -95.7323 7 -95.7323 8 -95.7323 9 -75.4069 10 -75.4069 11 -75.4069 12 -75.4069 13 -75.3354 14 -75.3354 15 -75.3354 16 -75.3354 17 -75.3405 18 -75.3405 19 -75.3405 20 -75.3405 21 -75.3731 22 -75.3731 23 -75.3731 24 -75.3731 25 -75.2876 26 -75.2876 27 -75.2876 28 -75.2876 29 -75.1073 30 -75.1073 31 -75.1073 32 -75.1073 33 -75.3527 34 -75.3527 35 -75.3527 36 -75.3527 37 -75.7092 38 -75.7092 39 -75.7092 40 -75.7092 41 -75.3643 42 -75.3643 43 -75.3643 44 -75.3643 45 -75.4382 46 -75.4382 47 -75.4382 48 -75.4382 49 -38.8632 50 -38.8632 51 -38.8632 52 -38.8632 53 -38.8279 54 -38.8279 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0.00000 224 10.6924 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1180 2.00000 2 -24.1171 2.00000 3 -24.1163 2.00000 4 -24.1150 2.00000 5 -20.5835 2.00000 6 -20.5814 2.00000 7 -20.4503 2.00000 8 -20.4351 2.00000 9 -20.3321 2.00000 10 -20.3194 2.00000 11 -20.2780 2.00000 12 -20.2473 2.00000 13 -20.2168 2.00000 14 -20.1640 2.00000 15 -20.1549 2.00000 16 -20.1284 2.00000 17 -20.1103 2.00000 18 -20.0876 2.00000 19 -20.0694 2.00000 20 -20.0511 2.00000 21 -20.0369 2.00000 22 -20.0230 2.00000 23 -20.0051 2.00000 24 -19.9385 2.00000 25 -19.9264 2.00000 26 -19.9064 2.00000 27 -19.8840 2.00000 28 -19.8630 2.00000 29 -19.7860 2.00000 30 -19.7730 2.00000 31 -19.7553 2.00000 32 -19.7438 2.00000 33 -19.7230 2.00000 34 -19.7016 2.00000 35 -19.6845 2.00000 36 -19.6715 2.00000 37 -19.6025 2.00000 38 -19.5676 2.00000 39 -19.5328 2.00000 40 -19.5096 2.00000 41 -10.2283 2.00000 42 -10.1787 2.00000 43 -10.1440 2.00000 44 -10.0838 2.00000 45 -8.7338 2.00000 46 -8.7139 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2.63747 19.15357 -0.009824 -0.022464 0.012737 1.86756 1.53984 6.36224 0.019995 0.008914 -0.029339 6.21276 1.53984 5.56892 -0.019995 0.008914 0.029339 -0.68731 2.04322 17.56601 -0.019995 -0.008914 0.029339 4.95441 2.04322 18.31537 0.019995 -0.008914 -0.029339 2.72911 2.33772 3.76349 0.006757 0.021256 -0.029898 5.35121 2.33772 8.16766 -0.006757 0.021256 0.029898 -1.54885 1.24535 20.16476 -0.006757 -0.021256 0.029898 5.81596 1.24535 15.71663 0.006757 -0.021256 -0.029898 7.78308 0.36480 3.66933 0.006583 -0.003530 -0.017824 0.29724 0.36480 8.26183 -0.006583 -0.003530 0.017824 3.38409 3.21826 20.21496 -0.006583 0.003530 0.017824 10.86993 3.21826 15.62247 0.006583 0.003530 -0.017824 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5469223427 eV energy without entropy= -511.5469223427 energy(sigma->0) = -511.54692234 d Force = 0.8330241E-03[ 0.951E-04, 0.157E-02] d Energy = 0.1002246E-02-0.169E-03 d Force = 0.4229028E+00[ 0.422E+00, 0.424E+00] d Ewald = 0.9384379E-01 0.329E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.2927506E-02 (-0.2503938E-01) number of electron 320.0000008 magnetization augmentation part 24.5150968 magnetization free energy = -0.505747845229E+03 energy without entropy= -0.505747845229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.3009267E-03 (-0.4624504E-03) number of electron 320.0000008 magnetization augmentation part 24.5157872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9237 0.9237 free energy = -0.505748146155E+03 energy without entropy= -0.505748146155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.6770380E-04 (-0.1013630E-04) number of electron 320.0000008 magnetization augmentation part 24.5157872 magnetization free energy = -0.505748078452E+03 energy without entropy= -0.505748078452E+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 -38.9752 2 -38.9752 3 -39.2675 4 -39.2675 5 -95.7307 6 -95.7307 7 -95.7307 8 -95.7307 9 -75.4028 10 -75.4028 11 -75.4028 12 -75.4028 13 -75.3390 14 -75.3390 15 -75.3390 16 -75.3390 17 -75.3343 18 -75.3343 19 -75.3343 20 -75.3343 21 -75.3749 22 -75.3749 23 -75.3749 24 -75.3749 25 -75.2843 26 -75.2843 27 -75.2843 28 -75.2843 29 -75.1054 30 -75.1054 31 -75.1054 32 -75.1054 33 -75.3546 34 -75.3546 35 -75.3546 36 -75.3546 37 -75.7085 38 -75.7085 39 -75.7085 40 -75.7085 41 -75.3674 42 -75.3674 43 -75.3674 44 -75.3674 45 -75.4398 46 -75.4398 47 -75.4398 48 -75.4398 49 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1.31701 0.38031 14.90746 -0.022709 0.026450 0.026357 2.21879 0.68398 3.24823 -0.003513 0.019946 -0.006505 5.86090 0.68398 8.68301 0.003513 0.019946 0.006505 8.94810 2.89987 20.63585 0.003513 -0.019946 0.006505 5.30599 2.89987 15.20107 -0.003513 -0.019946 -0.006505 9.24164 3.15098 3.97858 0.024871 0.040230 -0.012301 8.82305 3.15098 7.90950 -0.024871 0.040230 0.012301 1.92525 0.43288 19.90551 -0.024871 -0.040230 0.012301 2.34384 0.43288 15.97458 0.024871 -0.040230 -0.012301 8.85173 3.52091 1.58992 -0.013011 -0.017517 0.032171 9.21295 3.52091 10.29815 0.013011 -0.017517 -0.032171 2.31516 0.06295 22.29416 0.013011 0.017517 -0.032171 1.95394 0.06295 13.58593 -0.013011 0.017517 0.032171 7.52577 1.88289 2.79683 0.007222 -0.021333 -0.033413 10.53891 1.88289 9.09125 -0.007222 -0.021333 0.033413 3.64112 1.70097 21.08725 -0.007222 0.021333 0.033413 0.62798 1.70097 14.79284 0.007222 0.021333 -0.033413 10.71698 1.58076 1.06287 -0.010746 0.000195 0.010211 7.34770 1.58076 10.82520 0.010746 0.000195 -0.010211 0.44991 2.00309 22.82121 0.010746 -0.000195 -0.010211 3.81919 2.00309 13.05888 -0.010746 -0.000195 0.010211 5.09203 2.35169 1.63275 -0.015258 -0.021286 0.006802 2.98766 2.35169 10.29849 0.015258 -0.021286 -0.006802 6.07486 1.23217 22.25133 0.015258 0.021286 -0.006802 8.17922 1.23217 13.58559 -0.015258 0.021286 0.006802 8.01496 0.38384 0.47889 0.011896 -0.009250 -0.045928 0.06473 0.38384 11.45236 -0.011896 -0.009250 0.045928 -1.84057 -0.38384 23.42678 -0.011896 0.009250 0.045928 6.10966 -0.38384 12.45331 0.011896 0.009250 -0.045928 7.73190 1.06986 6.67510 -0.029968 -0.006656 -0.036891 10.33278 1.06986 5.21297 0.029968 -0.006656 0.036891 3.43499 2.51400 17.20898 0.029968 0.006656 0.036891 0.83411 2.51400 18.67111 -0.029968 0.006656 -0.036891 2.74487 1.75763 6.74823 -0.030407 -0.013031 -0.021598 5.33482 1.75763 5.18302 0.030407 -0.013031 0.021598 8.42202 1.82622 17.13585 0.030407 0.013031 0.021598 5.83207 1.82622 18.70106 -0.030407 0.013031 -0.021598 12.83972 3.16433 4.24191 0.002392 0.009491 0.001604 5.22497 3.16433 7.64617 -0.002392 0.009491 -0.001604 -1.67283 0.41952 19.64217 -0.002392 -0.009491 -0.001604 5.94192 0.41952 16.23791 0.002392 -0.009491 0.001604 1.25355 1.34444 1.90982 0.014668 -0.007597 -0.015992 6.82614 1.34444 10.02143 -0.014668 -0.007597 0.015992 -0.07165 2.23942 22.01743 -0.014668 0.007597 0.015992 4.34075 2.23942 13.86266 0.014668 0.007597 -0.015992 10.10497 2.31914 1.29885 -0.029315 0.027074 -0.033865 7.95971 2.31914 10.58923 0.029315 0.027074 0.033865 1.06192 1.26471 22.58523 0.029315 -0.027074 0.033865 3.20718 1.26471 13.29486 -0.029315 -0.027074 -0.033865 4.60475 1.49183 1.57860 -0.032376 0.024556 -0.018320 3.47494 1.49183 10.35265 0.032376 0.024556 0.018320 6.56214 2.09202 22.30548 0.032376 -0.024556 0.018320 7.69195 2.09202 13.53143 -0.032376 -0.024556 -0.018320 5.91275 2.17152 2.14781 -0.008515 0.008445 -0.001838 2.16694 2.17152 9.78344 0.008515 0.008445 0.001838 5.25414 1.41233 21.73628 0.008515 -0.008445 0.001838 8.99995 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-0.005008 8.07889 2.63762 16.68344 0.015864 -0.037056 -0.005008 6.17519 2.63762 19.15347 -0.015864 -0.037056 0.005008 1.86765 1.53950 6.36069 -0.015163 0.001753 -0.043455 6.21204 1.53950 5.57056 0.015163 0.001753 0.043455 -0.68575 2.04435 17.56657 0.015163 -0.001753 0.043455 4.95485 2.04435 18.31352 -0.015163 -0.001753 -0.043455 2.72900 2.33920 3.76237 0.006195 0.010797 -0.028870 5.35070 2.33920 8.16888 -0.006195 0.010797 0.028870 -1.54710 1.24465 20.16489 -0.006195 -0.010797 0.028870 5.81619 1.24465 15.71520 0.006195 -0.010797 -0.028870 7.78190 0.36464 3.66870 0.008987 -0.003105 -0.008623 0.29779 0.36464 8.26255 -0.008987 -0.003105 0.008623 3.38499 3.21921 20.21538 -0.008987 0.003105 0.008623 10.86910 3.21921 15.62153 0.008987 0.003105 -0.008623 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5500318965 eV energy without entropy= -511.5500318965 energy(sigma->0) = -511.55003190 d Force = 0.2744869E-02[ 0.222E-02, 0.327E-02] d Energy = 0.3109554E-02-0.365E-03 d Force = 0.7835119E+00[ 0.782E+00, 0.785E+00] d Ewald = 0.1137600E+01-0.354E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003110 1 .order -0.003191 -0.003705 -0.002676 (g-gl).g = 0.128E-01 g.g = 0.114E-01 gl.gl = 0.381E-01 g(Force) = 0.103E-01 g(Stress)= 0.108E-02 ortho = 0.168E-02 gamma = 0.33554 trial = 0.30976 opt step = 1.11495 (harmonic = 1.11495) maximal distance =0.00589211 next E = -511.553591 (d E = -0.00667) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1293679E-02 (-0.1692567E+00) number of electron 320.0000007 magnetization augmentation part 24.5155757 magnetization free energy = -0.505749439834E+03 energy without entropy= -0.505749439834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.2054350E-02 (-0.3134783E-02) number of electron 320.0000007 magnetization augmentation part 24.5175352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9155 0.9155 free energy = -0.505751494184E+03 energy without entropy= -0.505751494184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4303504E-03 (-0.7740871E-04) number of electron 320.0000007 magnetization augmentation part 24.5178345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4921 1.0908 1.8934 free energy = -0.505751063834E+03 energy without entropy= -0.505751063834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1794474E-03 (-0.5986328E-04) number of electron 320.0000007 magnetization augmentation part 24.5179831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 2.2947 0.9441 0.9441 free energy = -0.505750884386E+03 energy without entropy= -0.505750884386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1812055E-05 (-0.1039121E-04) number of electron 320.0000007 magnetization augmentation part 24.5179831 magnetization free energy = -0.505750886198E+03 energy without entropy= -0.505750886198E+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 -38.9858 2 -38.9858 3 -39.2851 4 -39.2851 5 -95.7309 6 -95.7309 7 -95.7309 8 -95.7309 9 -75.3936 10 -75.3936 11 -75.3936 12 -75.3936 13 -75.3495 14 -75.3495 15 -75.3495 16 -75.3495 17 -75.3181 18 -75.3181 19 -75.3181 20 -75.3181 21 -75.3785 22 -75.3785 23 -75.3785 24 -75.3785 25 -75.2731 26 -75.2730 27 -75.2731 28 -75.2730 29 -75.1008 30 -75.1008 31 -75.1008 32 -75.1008 33 -75.3554 34 -75.3554 35 -75.3554 36 -75.3554 37 -75.7085 38 -75.7085 39 -75.7085 40 -75.7085 41 -75.3798 42 -75.3798 43 -75.3798 44 -75.3798 45 -75.4481 46 -75.4481 47 -75.4481 48 -75.4481 49 -38.8464 50 -38.8464 51 -38.8464 52 -38.8464 53 -38.8222 54 -38.8222 55 -38.8222 56 -38.8222 57 -38.5836 58 -38.5836 59 -38.5836 60 -38.5836 61 -38.7331 62 -38.7331 63 -38.7331 64 -38.7331 65 -38.9910 66 -38.9910 67 -38.9910 68 -38.9910 69 -38.9973 70 -38.9973 71 -38.9973 72 -38.9973 73 -39.1627 74 -39.1627 75 -39.1627 76 -39.1627 77 -38.9388 78 -38.9388 79 -38.9388 80 -38.9388 81 -38.7624 82 -38.7625 83 -38.7624 84 -38.7625 85 -39.0080 86 -39.0080 87 -39.0080 88 -39.0080 89 -39.0131 90 -39.0131 91 -39.0131 92 -39.0131 93 -38.9325 94 -38.9325 95 -38.9325 96 -38.9325 E-fermi : -1.2672 XC(G=0): -8.3444 alpha+bet : -6.8000 Fermi energy: -1.2672425506 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1074 2.00000 2 -24.1062 2.00000 3 -24.1051 2.00000 4 -24.1039 2.00000 5 -20.6176 2.00000 6 -20.6096 2.00000 7 -20.4333 2.00000 8 -20.3978 2.00000 9 -20.3163 2.00000 10 -20.2901 2.00000 11 -20.1868 2.00000 12 -20.1836 2.00000 13 -20.1551 2.00000 14 -20.1514 2.00000 15 -20.1362 2.00000 16 -20.1274 2.00000 17 -20.0705 2.00000 18 -20.0698 2.00000 19 -20.0583 2.00000 20 -20.0309 2.00000 21 -20.0229 2.00000 22 -20.0019 2.00000 23 -19.9747 2.00000 24 -19.9530 2.00000 25 -19.9368 2.00000 26 -19.9205 2.00000 27 -19.8420 2.00000 28 -19.8272 2.00000 29 -19.8013 2.00000 30 -19.8011 2.00000 31 -19.7883 2.00000 32 -19.7802 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0.2022731E+01[ 0.201E+01, 0.203E+01] d Ewald = 0.2941715E+01-0.919E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1166928E-02 (-0.3865265E-02) number of electron 320.0000007 magnetization augmentation part 24.5161476 magnetization free energy = -0.505752051314E+03 energy without entropy= -0.505752051314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3822216E-04 (-0.6559208E-04) number of electron 320.0000007 magnetization augmentation part 24.5161476 magnetization free energy = -0.505752089537E+03 energy without entropy= -0.505752089537E+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 -38.9853 2 -38.9853 3 -39.2861 4 -39.2861 5 -95.7295 6 -95.7295 7 -95.7295 8 -95.7295 9 -75.3932 10 -75.3932 11 -75.3932 12 -75.3932 13 -75.3473 14 -75.3473 15 -75.3473 16 -75.3473 17 -75.3193 18 -75.3193 19 -75.3193 20 -75.3193 21 -75.3792 22 -75.3792 23 -75.3792 24 -75.3792 25 -75.2694 26 -75.2694 27 -75.2694 28 -75.2694 29 -75.0989 30 -75.0989 31 -75.0989 32 -75.0989 33 -75.3549 34 -75.3549 35 -75.3549 36 -75.3549 37 -75.7051 38 -75.7051 39 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9.84607 3.20433 8.97670 0.056172 0.038306 0.074306 2.95554 0.38197 20.96895 0.056172 -0.038306 0.074306 1.32039 0.38197 14.90643 -0.056172 -0.038306 -0.074306 2.21682 0.68310 3.24872 0.023090 -0.011846 -0.019046 5.86116 0.68310 8.68271 -0.023090 -0.011846 0.019046 8.94964 2.90319 20.63441 -0.023090 0.011846 0.019046 5.30530 2.90319 15.20042 0.023090 0.011846 -0.019046 9.23744 3.15566 3.98056 0.037947 0.016033 0.007569 8.81954 3.15566 7.91031 -0.037947 0.016033 -0.007569 1.92901 0.43064 19.90257 -0.037947 -0.016033 -0.007569 2.34692 0.43064 15.97282 0.037947 -0.016033 0.007569 8.84745 3.52255 1.59051 -0.038985 -0.030335 0.100747 9.20953 3.52255 10.30036 0.038985 -0.030335 -0.100747 2.31900 0.06374 22.29262 0.038985 0.030335 -0.100747 1.95693 0.06374 13.58277 -0.038985 0.030335 0.100747 7.52147 1.88342 2.79761 0.033880 -0.005250 -0.009772 10.53551 1.88342 9.09327 -0.033880 -0.005250 0.009772 3.64499 1.70287 21.08552 -0.033880 0.005250 0.009772 0.63095 1.70287 14.78986 0.033880 0.005250 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0.050005 3.08456 0.94836 7.20112 -0.029968 0.070755 -0.012907 4.99342 0.94836 4.73031 0.029968 0.070755 0.012907 8.08190 2.63794 16.68201 0.029968 -0.070755 0.012907 6.17304 2.63794 19.15282 -0.029968 -0.070755 -0.012907 1.86779 1.53841 6.35562 -0.108335 -0.017220 -0.081765 6.21019 1.53841 5.57581 0.108335 -0.017220 0.081765 -0.68033 2.04788 17.56807 0.108335 0.017220 0.081765 4.95627 2.04788 18.30732 -0.108335 0.017220 -0.081765 2.72873 2.34373 3.75882 0.004837 -0.015603 -0.023799 5.34925 2.34373 8.17261 -0.004837 -0.015603 0.023799 -1.54127 1.24256 20.16486 -0.004837 0.015603 0.023799 5.81721 1.24256 15.71052 0.004837 0.015603 -0.023799 7.77836 0.36415 3.66688 0.016269 -0.000882 0.017732 0.29962 0.36415 8.26455 -0.016269 -0.000882 -0.017732 3.38809 3.22215 20.21625 -0.016269 0.000882 -0.017732 10.86684 3.22215 15.61858 0.016269 0.000882 0.017732 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5538577435 eV energy without entropy= -511.5538577435 energy(sigma->0) = -511.55385774 d Force = 0.1055180E-02[ 0.994E-03, 0.112E-02] d Energy = 0.1270206E-02-0.215E-03 d Force = 0.4537881E+00[ 0.454E+00, 0.454E+00] d Ewald = 0.7485824E+00-0.295E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001270 1 .order -0.001267 -0.001309 -0.001226 (g-gl).g = 0.335E-01 g.g = 0.315E-01 gl.gl = 0.114E-01 g(Force) = 0.303E-01 g(Stress)= 0.119E-02 ortho =-0.179E-02 gamma = 2.94282 trial = 0.04986 opt step = 0.19945 (harmonic = 0.78364) maximal distance =0.00348294 next E = -511.562875 (d E = -0.01029) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2777178E-02 (-0.3438818E-01) number of electron 320.0000008 magnetization augmentation part 24.5119339 magnetization free energy = -0.505754828492E+03 energy without entropy= -0.505754828492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2200320E-03 (-0.5410445E-03) number of electron 320.0000008 magnetization augmentation part 24.5145714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2013 1.2013 free energy = -0.505755048524E+03 energy without entropy= -0.505755048524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1351268E-03 (-0.1918663E-04) number of electron 320.0000008 magnetization augmentation part 24.5156699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 1.0394 2.0463 free energy = -0.505754913398E+03 energy without entropy= -0.505754913398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2483030E-04 (-0.1110817E-04) number of electron 320.0000008 magnetization augmentation part 24.5156699 magnetization free energy = -0.505754888567E+03 energy without entropy= -0.505754888567E+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 -38.9898 2 -38.9897 3 -39.2903 4 -39.2903 5 -95.7301 6 -95.7301 7 -95.7301 8 -95.7301 9 -75.3930 10 -75.3930 11 -75.3930 12 -75.3930 13 -75.3430 14 -75.3430 15 -75.3430 16 -75.3430 17 -75.3197 18 -75.3197 19 -75.3197 20 -75.3197 21 -75.3793 22 -75.3793 23 -75.3793 24 -75.3793 25 -75.2669 26 -75.2669 27 -75.2669 28 -75.2669 29 -75.1000 30 -75.1000 31 -75.1000 32 -75.1000 33 -75.3567 34 -75.3567 35 -75.3567 36 -75.3567 37 -75.7013 38 -75.7013 39 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9.84499 3.20498 8.97724 0.042742 0.037660 0.051823 2.95858 0.38251 20.96671 0.042742 -0.037660 0.051823 1.32236 0.38251 14.90468 -0.042742 -0.037660 -0.051823 2.21620 0.68264 3.24876 0.020345 -0.013657 -0.023094 5.86149 0.68264 8.68250 -0.020345 -0.013657 0.023094 8.95115 2.90485 20.63316 -0.020345 0.013657 0.023094 5.30586 2.90485 15.19942 0.020345 0.013657 -0.023094 9.23583 3.15801 3.98183 0.019153 0.002889 -0.007754 8.81792 3.15801 7.91063 -0.019153 0.002889 0.007754 1.93152 0.42949 19.90010 -0.019153 -0.002889 0.007754 2.34942 0.42949 15.97129 0.019153 -0.002889 -0.007754 8.84517 3.52318 1.59181 -0.033316 -0.025125 0.083854 9.20859 3.52318 10.30065 0.033316 -0.025125 -0.083854 2.32218 0.06431 22.29012 0.033316 0.025125 -0.083854 1.95876 0.06431 13.58127 -0.033316 0.025125 0.083854 7.51971 1.88366 2.79813 0.040914 0.007514 -0.000029 10.53405 1.88366 9.09433 -0.040914 0.007514 0.000029 3.64764 1.70384 21.08380 -0.040914 -0.007514 0.000029 0.63330 1.70384 14.78759 0.040914 -0.007514 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2.17025 9.78044 0.020745 -0.000826 0.003878 5.25920 1.41724 21.73110 0.020745 0.000826 0.003878 8.99781 1.41724 14.10148 -0.020745 0.000826 -0.003878 7.73849 0.98028 1.21419 0.014089 -0.010444 -0.005412 0.33920 0.98028 10.71707 -0.014089 -0.010444 0.005412 3.42885 2.60721 22.66773 -0.014089 0.010444 0.005412 10.82815 2.60721 13.16485 0.014089 0.010444 -0.005412 7.24170 0.23396 -0.11501 -0.074356 -0.006033 -0.074249 0.83599 0.23396 12.04627 0.074356 -0.006033 0.074249 7.72240 3.35353 0.05680 0.074356 0.006033 0.074249 10.33136 3.35353 11.83566 -0.074356 0.006033 -0.074249 7.10107 0.72227 7.36349 -0.011972 -0.022170 0.082018 0.97662 0.72227 4.56777 0.011972 -0.022170 -0.082018 4.06628 2.86522 16.51843 0.011972 0.022170 -0.082018 10.19073 2.86522 19.31416 -0.011972 0.022170 0.082018 8.15180 1.86200 7.11070 0.024847 0.038847 0.047337 9.90196 1.86200 4.78176 -0.024847 0.038847 -0.047337 3.01555 1.72550 16.77123 -0.024847 -0.038847 -0.047337 1.26539 1.72550 19.10016 0.024847 -0.038847 0.047337 3.08310 0.94984 7.20099 -0.022080 0.051509 -0.002806 4.99459 0.94984 4.73027 0.022080 0.051509 0.002806 8.08425 2.63765 16.68093 0.022080 -0.051509 0.002806 6.17276 2.63765 19.15166 -0.022080 -0.051509 -0.002806 1.86747 1.53783 6.35249 -0.095226 -0.013281 -0.074428 6.21022 1.53783 5.57877 0.095226 -0.013281 0.074428 -0.67619 2.04967 17.56824 0.095226 0.013281 0.074428 4.95713 2.04967 18.30315 -0.095226 0.013281 -0.074428 2.72879 2.34579 3.75695 0.006080 -0.015449 -0.014546 5.34890 2.34579 8.17431 -0.006080 -0.015449 0.014546 -1.53751 1.24170 20.16378 -0.006080 0.015449 0.014546 5.81845 1.24170 15.70761 0.006080 0.015449 -0.014546 7.77689 0.36390 3.66634 0.018442 0.008686 0.022901 0.30080 0.36390 8.26492 -0.018442 0.008686 -0.022901 3.39046 3.22359 20.21558 -0.018442 -0.008686 -0.022901 10.86655 3.22359 15.61700 0.018442 -0.008686 0.022901 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5568631355 eV energy without entropy= -511.5568631355 energy(sigma->0) = -511.55686314 d Force = 0.2423726E-02[ 0.186E-02, 0.298E-02] d Energy = 0.3005392E-02-0.582E-03 d Force = 0.1362117E+01[ 0.136E+01, 0.136E+01] d Ewald = 0.2246205E+01-0.884E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1607121E-02 (-0.1383247E+00) number of electron 320.0000009 magnetization augmentation part 24.5046616 magnetization free energy = -0.505756520518E+03 energy without entropy= -0.505756520518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1133235E-02 (-0.2240128E-02) number of electron 320.0000009 magnetization augmentation part 24.5099905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 1.1521 free energy = -0.505757653754E+03 energy without entropy= -0.505757653754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.4529602E-03 (-0.7557210E-04) number of electron 320.0000009 magnetization augmentation part 24.5125669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4559 1.0418 1.8699 free energy = -0.505757200793E+03 energy without entropy= -0.505757200793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1026979E-03 (-0.2903410E-04) number of electron 320.0000009 magnetization augmentation part 24.5120860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4250 2.3197 0.9776 0.9776 free energy = -0.505757098095E+03 energy without entropy= -0.505757098095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1784159E-05 (-0.5204419E-05) number of electron 320.0000009 magnetization augmentation part 24.5120860 magnetization free energy = -0.505757099880E+03 energy without entropy= -0.505757099880E+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 -38.9987 2 -38.9986 3 -39.2957 4 -39.2957 5 -95.7290 6 -95.7290 7 -95.7290 8 -95.7290 9 -75.3920 10 -75.3920 11 -75.3920 12 -75.3920 13 -75.3322 14 -75.3322 15 -75.3322 16 -75.3322 17 -75.3228 18 -75.3228 19 -75.3228 20 -75.3228 21 -75.3814 22 -75.3814 23 -75.3814 24 -75.3814 25 -75.2584 26 -75.2584 27 -75.2584 28 -75.2584 29 -75.0996 30 -75.0996 31 -75.0996 32 -75.0996 33 -75.3602 34 -75.3602 35 -75.3602 36 -75.3602 37 -75.6878 38 -75.6878 39 -75.6878 40 -75.6878 41 -75.3826 42 -75.3826 43 -75.3826 44 -75.3826 45 -75.4533 46 -75.4533 47 -75.4533 48 -75.4533 49 -38.8398 50 -38.8398 51 -38.8398 52 -38.8398 53 -38.7886 54 -38.7886 55 -38.7886 56 -38.7886 57 -38.5894 58 -38.5894 59 -38.5894 60 -38.5894 61 -38.7254 62 -38.7254 63 -38.7254 64 -38.7254 65 -38.9966 66 -38.9966 67 -38.9966 68 -38.9966 69 -38.9845 70 -38.9845 71 -38.9845 72 -38.9845 73 -39.1208 74 -39.1208 75 -39.1208 76 -39.1208 77 -38.9134 78 -38.9134 79 -38.9134 80 -38.9134 81 -38.7856 82 -38.7856 83 -38.7856 84 -38.7856 85 -38.9833 86 -38.9833 87 -38.9833 88 -38.9833 89 -39.0183 90 -39.0183 91 -39.0183 92 -39.0183 93 -38.9368 94 -38.9368 95 -38.9368 96 -38.9368 E-fermi : -1.2629 XC(G=0): -8.3474 alpha+bet : -6.8021 Fermi energy: -1.2629362695 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0985 2.00000 2 -24.0973 2.00000 3 -24.0961 2.00000 4 -24.0949 2.00000 5 -20.5976 2.00000 6 -20.5889 2.00000 7 -20.4134 2.00000 8 -20.3694 2.00000 9 -20.3092 2.00000 10 -20.2738 2.00000 11 -20.1869 2.00000 12 -20.1836 2.00000 13 -20.1531 2.00000 14 -20.1462 2.00000 15 -20.1331 2.00000 16 -20.1128 2.00000 17 -20.0657 2.00000 18 -20.0618 2.00000 19 -20.0577 2.00000 20 -20.0230 2.00000 21 -20.0172 2.00000 22 -19.9922 2.00000 23 -19.9741 2.00000 24 -19.9434 2.00000 25 -19.9280 2.00000 26 -19.9180 2.00000 27 -19.8406 2.00000 28 -19.8256 2.00000 29 -19.7984 2.00000 30 -19.7938 2.00000 31 -19.7817 2.00000 32 -19.7778 2.00000 33 -19.7064 2.00000 34 -19.7046 2.00000 35 -19.7041 2.00000 36 -19.6927 2.00000 37 -19.6475 2.00000 38 -19.6323 2.00000 39 -19.6187 2.00000 40 -19.6009 2.00000 41 -10.0193 2.00000 42 -9.9837 2.00000 43 -9.9623 2.00000 44 -9.9247 2.00000 45 -8.7657 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-1.7926 2.00000 149 -1.7546 2.00000 150 -1.7499 2.00000 151 -1.7455 2.00000 152 -1.7274 2.00000 153 -1.7270 2.00000 154 -1.7205 2.00000 155 -1.7186 2.00000 156 -1.7056 2.00000 157 -1.6801 2.00000 158 -1.6242 2.00000 159 -1.5536 2.00000 160 -1.5313 2.00000 161 3.8695 0.00000 162 4.3063 0.00000 163 4.3466 0.00000 164 5.1837 0.00000 165 5.7379 0.00000 166 6.3620 0.00000 167 6.8183 0.00000 168 6.8875 0.00000 169 6.8942 0.00000 170 7.0899 0.00000 171 7.0971 0.00000 172 7.1812 0.00000 173 7.1914 0.00000 174 7.2078 0.00000 175 7.2699 0.00000 176 7.2890 0.00000 177 7.4038 0.00000 178 7.4301 0.00000 179 7.5897 0.00000 180 7.7995 0.00000 181 7.8045 0.00000 182 7.9092 0.00000 183 7.9675 0.00000 184 8.0285 0.00000 185 8.1528 0.00000 186 8.1783 0.00000 187 8.2414 0.00000 188 8.3248 0.00000 189 8.5057 0.00000 190 8.5416 0.00000 191 8.5932 0.00000 192 8.6747 0.00000 193 8.6758 0.00000 194 8.7084 0.00000 195 9.0033 0.00000 196 9.0210 0.00000 197 9.0212 0.00000 198 9.1787 0.00000 199 9.1856 0.00000 200 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.4144062E-03 (-0.4450713E-02) number of electron 320.0000009 magnetization augmentation part 24.5077456 magnetization free energy = -0.505757512502E+03 energy without entropy= -0.505757512502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2217746E-04 (-0.1140966E-03) number of electron 320.0000009 magnetization augmentation part 24.5115048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 1.3789 free energy = -0.505757490324E+03 energy without entropy= -0.505757490324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1407210E-04 (-0.9733240E-05) number of electron 320.0000009 magnetization augmentation part 24.5115048 magnetization free energy = -0.505757476252E+03 energy without entropy= -0.505757476252E+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 -38.9960 2 -38.9960 3 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0.107E-13 0.129E-10 0.536E-11 -.206E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 -1.89272 -0.00000 11.96514 0.000000 0.000000 -0.000000 4.03823 3.15658 5.96499 0.000000 0.040302 -0.000000 7.13011 0.43326 17.91255 -0.000000 -0.040302 -0.000000 8.20356 3.20647 2.91712 -0.013834 0.018316 0.003535 9.84209 3.20647 8.97769 0.013834 0.018316 -0.003535 2.96478 0.38337 20.96042 0.013834 -0.018316 -0.003535 1.32625 0.38337 14.89984 -0.013834 -0.018316 0.003535 2.21486 0.68154 3.24837 -0.000593 -0.004505 -0.026023 5.86161 0.68154 8.68161 0.000593 -0.004505 0.026023 8.95348 2.90830 20.62917 0.000593 0.004505 0.026023 5.30673 2.90830 15.19593 -0.000593 0.004505 -0.026023 9.23164 3.16258 3.98387 -0.005593 -0.018728 -0.024982 8.81402 3.16258 7.91093 0.005593 -0.018728 0.024982 1.93670 0.42726 19.89366 0.005593 0.018728 0.024982 2.35432 0.42726 15.96660 -0.005593 0.018728 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-0.007382 0.020305 0.003622 5.82063 1.24003 15.70043 0.007382 0.020305 -0.003622 7.77337 0.36357 3.66522 0.021625 0.029265 0.027581 0.30310 0.36357 8.26476 -0.021625 0.029265 -0.027581 3.39497 3.22628 20.21232 -0.021625 -0.029265 -0.027581 10.86524 3.22628 15.61278 0.021625 -0.029265 0.027581 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5614433401 eV energy without entropy= -511.5614433401 energy(sigma->0) = -511.56144334 d Force = 0.1682921E-02[ 0.140E-02, 0.197E-02] d Energy = 0.1930166E-02-0.247E-03 d Force =-0.5922219E+00[-0.593E+00,-0.591E+00] d Ewald = 0.1820450E+00-0.774E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001930 1 .order -0.001917 -0.002213 -0.001622 (g-gl).g = 0.132E-02 g.g = 0.158E-01 gl.gl = 0.315E-01 g(Force) = 0.142E-01 g(Stress)= 0.162E-02 ortho = 0.126E-02 gamma = 0.04191 trial = 0.13962 opt step = 0.52266 (harmonic = 0.52266) maximal distance =0.00219167 next E = -511.563655 (d E = -0.00414) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1634782E-02 (-0.3340701E-01) number of electron 320.0000009 magnetization augmentation part 24.5004812 magnetization free energy = -0.505755855542E+03 energy without entropy= -0.505755855542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1772640E-03 (-0.8594698E-03) number of electron 320.0000009 magnetization augmentation part 24.5109341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 1.3888 free energy = -0.505755678278E+03 energy without entropy= -0.505755678278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1053205E-03 (-0.7941091E-04) number of electron 320.0000009 magnetization augmentation part 24.5158476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 1.0796 1.8844 free energy = -0.505755572958E+03 energy without entropy= -0.505755572958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.2208902E-04 (-0.1172965E-04) number of electron 320.0000009 magnetization augmentation part 24.5158476 magnetization free energy = -0.505755550869E+03 energy without entropy= -0.505755550869E+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 -38.9856 2 -38.9856 3 -39.2822 4 -39.2822 5 -95.7214 6 -95.7214 7 -95.7214 8 -95.7214 9 -75.3960 10 -75.3960 11 -75.3960 12 -75.3960 13 -75.3251 14 -75.3251 15 -75.3251 16 -75.3251 17 -75.3244 18 -75.3244 19 -75.3244 20 -75.3244 21 -75.3687 22 -75.3687 23 -75.3687 24 -75.3687 25 -75.2569 26 -75.2569 27 -75.2569 28 -75.2569 29 -75.0977 30 -75.0977 31 -75.0977 32 -75.0977 33 -75.3525 34 -75.3525 35 -75.3525 36 -75.3525 37 -75.6824 38 -75.6824 39 -75.6824 40 -75.6824 41 -75.3680 42 -75.3680 43 -75.3680 44 -75.3680 45 -75.4474 46 -75.4474 47 -75.4474 48 -75.4474 49 -38.8370 50 -38.8371 51 -38.8370 52 -38.8371 53 -38.7792 54 -38.7792 55 -38.7792 56 -38.7792 57 -38.5874 58 -38.5874 59 -38.5874 60 -38.5874 61 -38.7219 62 -38.7218 63 -38.7219 64 -38.7218 65 -39.0076 66 -39.0076 67 -39.0076 68 -39.0076 69 -38.9523 70 -38.9523 71 -38.9523 72 -38.9523 73 -39.1053 74 -39.1053 75 -39.1053 76 -39.1053 77 -38.8722 78 -38.8722 79 -38.8722 80 -38.8722 81 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-0.014760 0.011329 8.81213 3.16223 7.91003 -0.025064 -0.014760 -0.011329 1.93720 0.42750 19.88956 -0.025064 0.014760 -0.011329 2.35402 0.42750 15.96210 0.025064 0.014760 0.011329 8.83673 3.52382 1.59566 0.018100 0.014762 -0.037842 9.20435 3.52382 10.29694 -0.018100 0.014762 0.037842 2.32942 0.06591 22.27647 -0.018100 -0.014762 0.037842 1.96180 0.06591 13.57519 0.018100 -0.014762 -0.037842 7.51479 1.88472 2.79900 0.016254 -0.003630 0.013412 10.52629 1.88472 9.09360 -0.016254 -0.003630 -0.013412 3.65136 1.70502 21.07313 -0.016254 0.003630 -0.013412 0.63986 1.70502 14.77853 0.016254 0.003630 0.013412 10.69485 1.58688 1.07234 -0.024379 -0.008647 -0.020297 7.34623 1.58688 10.82026 0.024379 -0.008647 0.020297 0.47130 2.00285 22.79979 0.024379 0.008647 0.020297 3.81992 2.00285 13.05186 -0.024379 0.008647 -0.020297 5.08005 2.35385 1.63987 -0.023766 0.010411 -0.013765 2.99462 2.35385 10.28750 0.023766 0.010411 0.013765 6.08610 1.23588 22.23225 0.023766 -0.010411 0.013765 8.17153 1.23588 13.58463 -0.023766 -0.010411 -0.013765 7.99799 0.39050 0.47962 -0.059618 -0.034220 -0.078428 0.07669 0.39050 11.44775 0.059618 -0.034220 0.078428 -1.81504 -0.39050 23.40990 0.059618 0.034220 0.078428 6.10626 -0.39050 12.44176 -0.059618 0.034220 -0.078428 7.72071 1.06794 6.67953 -0.014745 0.044461 0.021505 10.32037 1.06794 5.21307 0.014745 0.044461 -0.021505 3.44544 2.52179 17.19260 0.014745 -0.044461 -0.021505 0.84578 2.52179 18.65906 -0.014745 -0.044461 0.021505 2.73637 1.76134 6.74252 -0.070892 -0.008572 -0.052037 5.33831 1.76134 5.18485 0.070892 -0.008572 0.052037 8.42978 1.82839 17.12961 0.070892 0.008572 0.052037 5.82784 1.82839 18.68727 -0.070892 0.008572 -0.052037 12.81825 3.17106 4.24419 0.007608 -0.003566 0.001372 5.22283 3.17106 7.64841 -0.007608 -0.003566 -0.001372 -1.65210 0.41868 19.62794 -0.007608 0.003566 -0.001372 5.94332 0.41868 16.22372 0.007608 0.003566 0.001372 1.25498 1.35074 1.90821 -0.027808 0.020591 -0.023622 6.81970 1.35074 10.01916 0.027808 0.020591 0.023622 -0.05523 2.23899 21.99869 0.027808 -0.020591 0.023622 4.34645 2.23899 13.85297 -0.027808 -0.020591 -0.023622 10.08160 2.32892 1.30143 0.026438 -0.031628 -0.008080 7.95948 2.32892 10.59117 -0.026438 -0.031628 0.008080 1.08454 1.26082 22.57070 -0.026438 0.031628 0.008080 3.20667 1.26082 13.28096 0.026438 0.031628 -0.008080 4.58851 1.49708 1.57761 -0.005226 0.014208 -0.000126 3.48617 1.49708 10.34976 0.005226 0.014208 0.000126 6.57764 2.09266 22.29451 0.005226 -0.014208 0.000126 7.67998 2.09266 13.52237 -0.005226 -0.014208 -0.000126 5.90209 2.16912 2.15239 -0.037256 0.003554 -0.012902 2.17258 2.16912 9.77498 0.037256 0.003554 0.012902 5.26405 1.42062 21.71973 0.037256 -0.003554 0.012902 8.99357 1.42062 14.09715 -0.037256 -0.003554 -0.012902 7.72910 0.97904 1.21680 0.005889 0.039952 0.053358 0.34558 0.97904 10.71057 -0.005889 0.039952 -0.053358 3.43705 2.61069 22.65533 -0.005889 -0.039952 -0.053358 10.82057 2.61069 13.16156 0.005889 -0.039952 0.053358 7.22973 0.23695 -0.11344 0.043742 0.009989 -0.000389 0.84495 0.23695 12.04081 -0.043742 0.009989 0.000389 7.71988 3.35278 0.06128 -0.043742 -0.009989 0.000389 10.32120 3.35278 11.83132 0.043742 -0.009989 -0.000389 7.09633 0.72134 7.36740 0.032353 -0.003387 0.022018 0.97834 0.72134 4.55997 -0.032353 -0.003387 -0.022018 4.06982 2.86839 16.50473 -0.032353 0.003387 -0.022018 10.18781 2.86839 19.31216 0.032353 0.003387 0.022018 8.14490 1.86508 7.10945 -0.024314 -0.076958 -0.020007 9.89618 1.86508 4.78315 0.024314 -0.076958 0.020007 3.02125 1.72466 16.76268 0.024314 0.076958 0.020007 1.26997 1.72466 19.08897 -0.024314 0.076958 -0.020007 3.07897 0.95325 7.19898 -0.004446 0.005132 0.017641 4.99570 0.95325 4.72839 0.004446 0.005132 -0.017641 8.08718 2.63649 16.67314 0.004446 -0.005132 -0.017641 6.17045 2.63649 19.14374 -0.004446 -0.005132 0.017641 1.86460 1.53630 6.34236 0.018077 0.015142 -0.018830 6.21008 1.53630 5.58501 -0.018077 0.015142 0.018830 -0.66485 2.05343 17.56454 -0.018077 -0.015142 0.018830 4.95607 2.05343 18.28711 0.018077 -0.015142 -0.018830 2.72832 2.34958 3.75191 0.004329 -0.032817 -0.022013 5.34636 2.34958 8.17546 -0.004329 -0.032817 0.022013 -1.52858 1.24015 20.15499 -0.004329 0.032817 0.022013 5.81979 1.24015 15.69667 0.004329 0.032817 -0.022013 7.77178 0.36403 3.66508 0.017783 0.034544 0.011882 0.30290 0.36403 8.26229 -0.017783 0.034544 -0.011882 3.39437 3.22571 20.20705 -0.017783 -0.034544 -0.011882 10.86325 3.22571 15.60984 0.017783 -0.034544 0.011882 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5637856725 eV energy without entropy= -511.5637856725 energy(sigma->0) = -511.56378567 d Force = 0.1721815E-02[-0.390E-03, 0.383E-02] d Energy = 0.2342332E-02-0.621E-03 d Force =-0.1637506E+01[-0.165E+01,-0.163E+01] d Ewald = 0.4871836E+00-0.212E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1111008E-02 (-0.5640677E-02) number of electron 320.0000009 magnetization augmentation part 24.5076042 magnetization free energy = -0.505754461950E+03 energy without entropy= -0.505754461950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1731163E-03 (-0.1502146E-03) number of electron 320.0000009 magnetization augmentation part 24.5147657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2549 1.2549 free energy = -0.505754288833E+03 energy without entropy= -0.505754288833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2580741E-04 (-0.9365766E-05) number of electron 320.0000009 magnetization augmentation part 24.5147657 magnetization free energy = -0.505754263026E+03 energy without entropy= -0.505754263026E+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 -38.9807 2 -38.9806 3 -39.2783 4 -39.2783 5 -95.7188 6 -95.7187 7 -95.7188 8 -95.7187 9 -75.3954 10 -75.3954 11 -75.3954 12 -75.3954 13 -75.3231 14 -75.3231 15 -75.3231 16 -75.3231 17 -75.3196 18 -75.3196 19 -75.3196 20 -75.3196 21 -75.3696 22 -75.3696 23 -75.3696 24 -75.3696 25 -75.2577 26 -75.2577 27 -75.2577 28 -75.2577 29 -75.0985 30 -75.0985 31 -75.0985 32 -75.0985 33 -75.3500 34 -75.3500 35 -75.3500 36 -75.3500 37 -75.6840 38 -75.6840 39 -75.6840 40 -75.6840 41 -75.3651 42 -75.3651 43 -75.3651 44 -75.3651 45 -75.4459 46 -75.4459 47 -75.4459 48 -75.4459 49 -38.8376 50 -38.8376 51 -38.8376 52 -38.8376 53 -38.7800 54 -38.7800 55 -38.7800 56 -38.7800 57 -38.5868 58 -38.5868 59 -38.5868 60 -38.5868 61 -38.7235 62 -38.7235 63 -38.7235 64 -38.7235 65 -38.9978 66 -38.9978 67 -38.9978 68 -38.9978 69 -38.9568 70 -38.9568 71 -38.9568 72 -38.9568 73 -39.1029 74 -39.1029 75 -39.1029 76 -39.1029 77 -38.8733 78 -38.8733 79 -38.8733 80 -38.8733 81 -38.7704 82 -38.7704 83 -38.7704 84 -38.7704 85 -38.9431 86 -38.9430 87 -38.9431 88 -38.9430 89 -39.0219 90 -39.0219 91 -39.0219 92 -39.0219 93 -38.9338 94 -38.9338 95 -38.9338 96 -38.9338 E-fermi : -1.2672 XC(G=0): -8.3520 alpha+bet : -6.8096 Fermi energy: -1.2672008896 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1183 2.00000 2 -24.1172 2.00000 3 -24.1160 2.00000 4 -24.1148 2.00000 5 -20.5839 2.00000 6 -20.5746 2.00000 7 -20.4038 2.00000 8 -20.3549 2.00000 9 -20.3036 2.00000 10 -20.2623 2.00000 11 -20.1827 2.00000 12 -20.1790 2.00000 13 -20.1510 2.00000 14 -20.1431 2.00000 15 -20.1287 2.00000 16 -20.1149 2.00000 17 -20.0651 2.00000 18 -20.0626 2.00000 19 -20.0509 2.00000 20 -20.0067 2.00000 21 -20.0059 2.00000 22 -19.9775 2.00000 23 -19.9756 2.00000 24 -19.9351 2.00000 25 -19.9182 2.00000 26 -19.9148 2.00000 27 -19.8363 2.00000 28 -19.8234 2.00000 29 -19.7969 2.00000 30 -19.7956 2.00000 31 -19.7834 2.00000 32 -19.7768 2.00000 33 -19.7092 2.00000 34 -19.7049 2.00000 35 -19.7024 2.00000 36 -19.6955 2.00000 37 -19.6491 2.00000 38 -19.6328 2.00000 39 -19.6221 2.00000 40 -19.6026 2.00000 41 -10.0051 2.00000 42 -9.9696 2.00000 43 -9.9472 2.00000 44 -9.9096 2.00000 45 -8.7469 2.00000 46 -8.7342 2.00000 47 -8.6149 2.00000 48 -8.5832 2.00000 49 -8.5755 2.00000 50 -8.5640 2.00000 51 -8.5200 2.00000 52 -8.5028 2.00000 53 -8.4065 2.00000 54 -8.3927 2.00000 55 -8.3628 2.00000 56 -8.3175 2.00000 57 -8.2870 2.00000 58 -8.2706 2.00000 59 -8.2086 2.00000 60 -8.1576 2.00000 61 -8.0095 2.00000 62 -8.0039 2.00000 63 -7.9920 2.00000 64 -7.9416 2.00000 65 -7.8642 2.00000 66 -7.8481 2.00000 67 -7.8354 2.00000 68 -7.8205 2.00000 69 -7.2330 2.00000 70 -7.2195 2.00000 71 -7.1840 2.00000 72 -7.1829 2.00000 73 -7.0180 2.00000 74 -6.9497 2.00000 75 -6.8062 2.00000 76 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178 7.4480 0.00000 179 7.6210 0.00000 180 7.8284 0.00000 181 7.8446 0.00000 182 7.9359 0.00000 183 8.0002 0.00000 184 8.0467 0.00000 185 8.1735 0.00000 186 8.1927 0.00000 187 8.2556 0.00000 188 8.3392 0.00000 189 8.5207 0.00000 190 8.5495 0.00000 191 8.6015 0.00000 192 8.6824 0.00000 193 8.6907 0.00000 194 8.7242 0.00000 195 9.0151 0.00000 196 9.0280 0.00000 197 9.0306 0.00000 198 9.1880 0.00000 199 9.1962 0.00000 200 9.2060 0.00000 201 9.2495 0.00000 202 9.3651 0.00000 203 9.4347 0.00000 204 9.5263 0.00000 205 9.5379 0.00000 206 9.6029 0.00000 207 9.6181 0.00000 208 9.6438 0.00000 209 9.8107 0.00000 210 9.8218 0.00000 211 9.8640 0.00000 212 9.8652 0.00000 213 10.1459 0.00000 214 10.2667 0.00000 215 10.3135 0.00000 216 10.3359 0.00000 217 10.3872 0.00000 218 10.4509 0.00000 219 10.4731 0.00000 220 10.5701 0.00000 221 10.6619 0.00000 222 10.6624 0.00000 223 10.6864 0.00000 224 10.7134 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1127 2.00000 2 -24.1118 2.00000 3 -24.1110 2.00000 4 -24.1097 2.00000 5 -20.5578 2.00000 6 -20.5554 2.00000 7 -20.4274 2.00000 8 -20.4083 2.00000 9 -20.3237 2.00000 10 -20.3106 2.00000 11 -20.2696 2.00000 12 -20.2416 2.00000 13 -20.2050 2.00000 14 -20.1555 2.00000 15 -20.1396 2.00000 16 -20.1177 2.00000 17 -20.1021 2.00000 18 -20.0779 2.00000 19 -20.0590 2.00000 20 -20.0384 2.00000 21 -20.0257 2.00000 22 -20.0166 2.00000 23 -19.9987 2.00000 24 -19.9206 2.00000 25 -19.9118 2.00000 26 -19.8962 2.00000 27 -19.8761 2.00000 28 -19.8556 2.00000 29 -19.7796 2.00000 30 -19.7682 2.00000 31 -19.7479 2.00000 32 -19.7352 2.00000 33 -19.7138 2.00000 34 -19.6972 2.00000 35 -19.6703 2.00000 36 -19.6612 2.00000 37 -19.5885 2.00000 38 -19.5459 2.00000 39 -19.5177 2.00000 40 -19.4917 2.00000 41 -10.2167 2.00000 42 -10.1657 2.00000 43 -10.1308 2.00000 44 -10.0684 2.00000 45 -8.7104 2.00000 46 -8.6904 2.00000 47 -8.5885 2.00000 48 -8.5475 2.00000 49 -8.5169 2.00000 50 -8.4539 2.00000 51 -8.4190 2.00000 52 -8.3703 2.00000 53 -8.3341 2.00000 54 -8.3242 2.00000 55 -8.2895 2.00000 56 -8.2700 2.00000 57 -8.1977 2.00000 58 -8.1918 2.00000 59 -8.1660 2.00000 60 -8.1005 2.00000 61 -8.0884 2.00000 62 -8.0592 2.00000 63 -8.0143 2.00000 64 -7.9470 2.00000 65 -7.9409 2.00000 66 -7.8780 2.00000 67 -7.8010 2.00000 68 -7.7092 2.00000 69 -7.1038 2.00000 70 -7.0880 2.00000 71 -6.9717 2.00000 72 -6.9536 2.00000 73 -6.8800 2.00000 74 -6.8590 2.00000 75 -6.7855 2.00000 76 -6.7741 2.00000 77 -6.6153 2.00000 78 -6.5847 2.00000 79 -6.5051 2.00000 80 -6.4992 2.00000 81 -6.1612 2.00000 82 -6.1589 2.00000 83 -5.9698 2.00000 84 -5.9638 2.00000 85 -5.4057 2.00000 86 -5.3931 2.00000 87 -5.2348 2.00000 88 -5.1127 2.00000 89 -5.0477 2.00000 90 -5.0306 2.00000 91 -4.9623 2.00000 92 -4.9471 2.00000 93 -4.8922 2.00000 94 -4.8161 2.00000 95 -4.7006 2.00000 96 -4.6963 2.00000 97 -4.6707 2.00000 98 -4.6171 2.00000 99 -4.6004 2.00000 100 -4.5679 2.00000 101 -4.5008 2.00000 102 -4.4641 2.00000 103 -4.4452 2.00000 104 -4.3989 2.00000 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-0.009570 -0.012046 0.011458 1.86380 1.53633 6.34091 0.006726 0.010450 -0.023630 6.20900 1.53633 5.58471 -0.006726 0.010450 0.023630 -0.66481 2.05336 17.56281 -0.006726 -0.010450 0.023630 4.95439 2.05336 18.28403 0.006726 -0.010450 -0.023630 2.72778 2.34926 3.75115 0.004321 -0.027513 -0.022666 5.34502 2.34926 8.17447 -0.004321 -0.027513 0.022666 -1.52879 1.24043 20.15257 -0.004321 0.027513 0.022666 5.81838 1.24043 15.69427 0.004321 0.027513 -0.022666 7.77042 0.36443 3.66466 0.016485 0.028992 0.010364 0.30238 0.36443 8.26096 -0.016485 0.028992 -0.010364 3.39298 3.22526 20.20408 -0.016485 -0.028992 -0.010364 10.86101 3.22526 15.60778 0.016485 -0.028992 0.010364 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5655485834 eV energy without entropy= -511.5655485834 energy(sigma->0) = -511.56554858 d Force = 0.1420546E-02[ 0.125E-02, 0.159E-02] d Energy = 0.1762911E-02-0.342E-03 d Force = 0.7219985E-01[ 0.720E-01, 0.724E-01] d Ewald = 0.1306377E+01-0.123E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001763 1 .order -0.001777 -0.001989 -0.001566 (g-gl).g = 0.121E-01 g.g = 0.124E-01 gl.gl = 0.158E-01 g(Force) = 0.109E-01 g(Stress)= 0.148E-02 ortho = 0.398E-03 gamma = 0.76572 trial = 0.15634 opt step = 0.62535 (harmonic = 0.73621) maximal distance =0.00232036 next E = -511.568468 (d E = -0.00468) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4725257E-02 (-0.5057795E-01) number of electron 320.0000011 magnetization augmentation part 24.4973382 magnetization free energy = -0.505749563576E+03 energy without entropy= -0.505749563576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1532731E-02 (-0.1314242E-02) number of electron 320.0000011 magnetization augmentation part 24.5186610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2658 1.2658 free energy = -0.505748030845E+03 energy without entropy= -0.505748030845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2333109E-03 (-0.9144332E-04) number of electron 320.0000011 magnetization augmentation part 24.5230841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 1.0746 1.7430 free energy = -0.505747797534E+03 energy without entropy= -0.505747797534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.3317973E-04 (-0.1646151E-04) number of electron 320.0000011 magnetization augmentation part 24.5230841 magnetization free energy = -0.505747764354E+03 energy without entropy= -0.505747764354E+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 -38.9631 2 -38.9631 3 -39.2683 4 -39.2683 5 -95.7150 6 -95.7150 7 -95.7150 8 -95.7150 9 -75.3923 10 -75.3923 11 -75.3923 12 -75.3923 13 -75.3202 14 -75.3202 15 -75.3202 16 -75.3202 17 -75.3072 18 -75.3072 19 -75.3072 20 -75.3072 21 -75.3728 22 -75.3728 23 -75.3728 24 -75.3728 25 -75.2527 26 -75.2527 27 -75.2527 28 -75.2527 29 -75.0953 30 -75.0953 31 -75.0953 32 -75.0953 33 -75.3372 34 -75.3372 35 -75.3372 36 -75.3372 37 -75.6814 38 -75.6814 39 -75.6814 40 -75.6814 41 -75.3528 42 -75.3528 43 -75.3528 44 -75.3528 45 -75.4379 46 -75.4379 47 -75.4379 48 -75.4379 49 -38.8381 50 -38.8381 51 -38.8381 52 -38.8381 53 -38.7810 54 -38.7810 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energy TOTEN = -511.5682138265 eV energy without entropy= -511.5682138265 energy(sigma->0) = -511.56821383 d Force = 0.2142877E-02[ 0.526E-03, 0.376E-02] d Energy = 0.2665243E-02-0.522E-03 d Force = 0.2141847E+00[ 0.212E+00, 0.216E+00] d Ewald = 0.3919375E+01-0.371E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1547174E-02 (-0.1307267E-01) number of electron 320.0000011 magnetization augmentation part 24.5106439 magnetization free energy = -0.505746250360E+03 energy without entropy= -0.505746250360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1888978E-03 (-0.3879340E-03) number of electron 320.0000011 magnetization augmentation part 24.5200852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9908 0.9908 free energy = -0.505746061462E+03 energy without entropy= -0.505746061462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.6663286E-04 (-0.1385463E-04) number of electron 320.0000011 magnetization augmentation part 24.5200852 magnetization free energy = -0.505745994829E+03 energy without entropy= -0.505745994829E+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 -38.9569 2 -38.9569 3 -39.2652 4 -39.2652 5 -95.7113 6 -95.7113 7 -95.7113 8 -95.7113 9 -75.3916 10 -75.3916 11 -75.3916 12 -75.3916 13 -75.3154 14 -75.3154 15 -75.3154 16 -75.3154 17 -75.3095 18 -75.3095 19 -75.3095 20 -75.3095 21 -75.3679 22 -75.3679 23 -75.3679 24 -75.3679 25 -75.2539 26 -75.2539 27 -75.2539 28 -75.2539 29 -75.0951 30 -75.0951 31 -75.0951 32 -75.0951 33 -75.3322 34 -75.3322 35 -75.3322 36 -75.3322 37 -75.6849 38 -75.6849 39 -75.6849 40 -75.6849 41 -75.3479 42 -75.3479 43 -75.3479 44 -75.3479 45 -75.4336 46 -75.4336 47 -75.4336 48 -75.4336 49 -38.8393 50 -38.8393 51 -38.8393 52 -38.8393 53 -38.7839 54 -38.7839 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-0.026650 0.011217 0.002072 5.85496 0.68217 8.67501 0.026650 0.011217 -0.002072 8.94221 2.90749 20.61123 0.026650 -0.011217 -0.002072 5.29749 2.90749 15.17964 -0.026650 -0.011217 0.002072 9.22006 3.16120 3.97907 0.033237 0.007270 0.035180 8.80106 3.16120 7.90382 -0.033237 0.007270 -0.035180 1.93240 0.42846 19.87559 -0.033237 -0.007270 -0.035180 2.35140 0.42846 15.95084 0.033237 -0.007270 0.035180 8.82753 3.52399 1.59348 0.017236 0.018049 -0.037231 9.19358 3.52399 10.28941 -0.017236 0.018049 0.037231 2.32492 0.06567 22.26118 -0.017236 -0.018049 0.037231 1.95888 0.06567 13.56525 0.017236 -0.018049 -0.037231 7.50835 1.88450 2.79745 -0.028014 -0.039713 0.004451 10.51276 1.88450 9.08544 0.028014 -0.039713 -0.004451 3.64411 1.70516 21.05721 0.028014 0.039713 -0.004451 0.63969 1.70516 14.76922 -0.028014 0.039713 0.004451 10.68192 1.58502 1.06804 -0.006552 -0.000490 -0.006033 7.33919 1.58502 10.81485 0.006552 -0.000490 0.006033 0.47054 2.00464 22.78662 0.006552 0.000490 0.006033 3.81326 2.00464 13.03981 -0.006552 0.000490 -0.006033 5.07234 2.35533 1.63696 -0.026258 0.000550 0.004408 2.99286 2.35533 10.28148 0.026258 0.000550 -0.004408 6.08011 1.23433 22.21770 0.026258 -0.000550 -0.004408 8.15959 1.23433 13.57317 -0.026258 -0.000550 0.004408 7.98749 0.39065 0.47745 0.003759 0.011345 0.020410 0.07771 0.39065 11.44099 -0.003759 0.011345 -0.020410 -1.81299 -0.39065 23.39498 -0.003759 -0.011345 -0.020410 6.09679 -0.39065 12.43144 0.003759 -0.011345 0.020410 7.71005 1.06795 6.67307 -0.027552 0.000123 0.016271 10.31106 1.06795 5.20981 0.027552 0.000123 -0.016271 3.44240 2.52170 17.18158 0.027552 -0.000123 -0.016271 0.84140 2.52170 18.64484 -0.027552 -0.000123 0.016271 2.73073 1.76103 6.73523 -0.001698 -0.000980 -0.010718 5.33447 1.76103 5.18321 0.001698 -0.000980 0.010718 8.42172 1.82863 17.11943 0.001698 0.000980 0.010718 5.81798 1.82863 18.67145 -0.001698 0.000980 -0.010718 12.80474 3.17040 4.23896 0.010863 -0.007151 -0.001967 5.21637 3.17040 7.64392 -0.010863 -0.007151 0.001967 -1.65229 0.41926 19.61569 -0.010863 0.007151 0.001967 5.93609 0.41926 16.21073 0.010863 0.007151 -0.001967 1.25164 1.35246 1.90547 0.003585 -0.007568 -0.012665 6.81356 1.35246 10.01297 -0.003585 -0.007568 0.012665 -0.05510 2.23720 21.98474 -0.003585 0.007568 0.012665 4.33890 2.23720 13.84169 0.003585 0.007568 -0.012665 10.07200 2.32768 1.29938 -0.014263 0.004211 -0.025312 7.94911 2.32768 10.58350 0.014263 0.004211 0.025312 1.08045 1.26198 22.55528 0.014263 -0.004211 0.025312 3.20334 1.26198 13.27115 -0.014263 -0.004211 -0.025312 4.58267 1.49778 1.57607 -0.028648 0.003728 -0.014133 3.48253 1.49778 10.34237 0.028648 0.003728 0.014133 6.56978 2.09188 22.27859 0.028648 -0.003728 0.014133 7.66992 2.09188 13.51228 -0.028648 -0.003728 -0.014133 5.89298 2.16899 2.14967 -0.008426 0.013673 0.000749 2.17222 2.16899 9.76877 0.008426 0.013673 -0.000749 5.25947 1.42067 21.70499 0.008426 -0.013673 -0.000749 8.98023 1.42067 14.08589 -0.008426 -0.013673 0.000749 7.72193 0.98015 1.21721 0.003935 -0.005456 -0.014033 0.34327 0.98015 10.70123 -0.003935 -0.005456 0.014033 3.43052 2.60951 22.63745 -0.003935 0.005456 0.014033 10.80918 2.60951 13.15342 0.003935 0.005456 -0.014033 7.22187 0.23727 -0.11656 -0.022586 0.012817 -0.025459 0.84333 0.23727 12.03500 0.022586 0.012817 0.025459 7.71199 3.35239 0.06323 0.022586 -0.012817 0.025459 10.30912 3.35239 11.81966 -0.022586 -0.012817 -0.025459 7.09016 0.72089 7.36468 0.012571 -0.017857 0.014749 0.97505 0.72089 4.55375 -0.012571 -0.017857 -0.014749 4.06230 2.86877 16.48997 -0.012571 0.017857 -0.014749 10.17741 2.86877 19.30090 0.012571 0.017857 0.014749 8.13501 1.86200 7.10397 0.008001 -0.012722 -0.009690 9.88610 1.86200 4.77892 -0.008001 -0.012722 0.009690 3.01745 1.72766 16.75069 -0.008001 0.012722 0.009690 1.26635 1.72766 19.07574 0.008001 0.012722 -0.009690 3.07419 0.95438 7.19489 -0.023818 0.020072 -0.003848 4.99102 0.95438 4.72355 0.023818 0.020072 0.003848 8.07827 2.63528 16.65977 0.023818 -0.020072 0.003848 6.16144 2.63528 19.13110 -0.023818 -0.020072 -0.003848 1.86032 1.53647 6.33447 -0.022754 -0.005216 -0.035149 6.20489 1.53647 5.58397 0.022754 -0.005216 0.035149 -0.66377 2.05319 17.55574 0.022754 0.005216 0.035149 4.94757 2.05319 18.27068 -0.022754 0.005216 -0.035149 2.72564 2.34789 3.74773 0.005468 0.004401 -0.018573 5.33956 2.34789 8.17071 -0.005468 0.004401 0.018573 -1.52909 1.24177 20.14248 -0.005468 -0.004401 0.018573 5.81289 1.24177 15.68395 0.005468 -0.004401 -0.018573 7.76482 0.36623 3.66315 0.010921 0.004338 0.004550 0.30038 0.36623 8.25529 -0.010921 0.004338 -0.004550 3.38763 3.22343 20.19150 -0.010921 -0.004338 -0.004550 10.85207 3.22343 15.59937 0.010921 -0.004338 0.004550 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5703085375 eV energy without entropy= -511.5703085375 energy(sigma->0) = -511.57030854 d Force = 0.2007920E-02[ 0.151E-02, 0.250E-02] d Energy = 0.2094711E-02-0.868E-04 d Force = 0.3075079E+01[ 0.307E+01, 0.308E+01] d Ewald = 0.4548686E+01-0.147E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002095 1 .order -0.002151 -0.002625 -0.001678 (g-gl).g = 0.894E-02 g.g = 0.100E-01 gl.gl = 0.124E-01 g(Force) = 0.981E-02 g(Stress)= 0.195E-03 ortho = 0.157E-02 gamma = 0.72027 trial = 0.23573 opt step = 0.65363 (harmonic = 0.65363) maximal distance =0.00295654 next E = -511.571853 (d E = -0.00364) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 4.9 % volume of typ 2: 2.1 % volume of typ 3: 7.6 % volume of typ 4: 0.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.270 0.420 0.276 0.967 2 0.270 0.420 0.276 0.967 3 0.267 0.411 0.267 0.945 4 0.267 0.411 0.267 0.945 5 1.052 1.902 0.809 3.764 6 1.052 1.902 0.809 3.764 7 1.052 1.902 0.809 3.764 8 1.052 1.902 0.809 3.764 9 1.265 2.903 0.015 4.184 10 1.265 2.903 0.015 4.184 11 1.265 2.903 0.015 4.184 12 1.265 2.903 0.015 4.184 13 1.266 2.909 0.016 4.190 14 1.266 2.909 0.016 4.190 15 1.266 2.909 0.016 4.190 16 1.266 2.909 0.016 4.190 17 1.268 2.897 0.016 4.181 18 1.268 2.897 0.016 4.181 19 1.268 2.897 0.016 4.181 20 1.268 2.897 0.016 4.181 21 1.266 2.904 0.016 4.186 22 1.266 2.904 0.016 4.186 23 1.266 2.904 0.016 4.186 24 1.266 2.904 0.016 4.186 25 1.234 2.988 0.012 4.234 26 1.234 2.988 0.012 4.234 27 1.234 2.988 0.012 4.234 28 1.234 2.988 0.012 4.234 29 1.234 2.988 0.012 4.234 30 1.234 2.988 0.012 4.234 31 1.234 2.988 0.012 4.234 32 1.234 2.988 0.012 4.234 33 1.231 2.993 0.012 4.236 34 1.231 2.993 0.012 4.236 35 1.231 2.993 0.012 4.236 36 1.231 2.993 0.012 4.236 37 1.236 2.978 0.012 4.226 38 1.236 2.978 0.012 4.226 39 1.236 2.978 0.012 4.226 40 1.236 2.978 0.012 4.226 41 1.231 2.991 0.012 4.234 42 1.231 2.991 0.012 4.234 43 1.231 2.991 0.012 4.234 44 1.231 2.991 0.012 4.234 45 1.232 2.992 0.012 4.235 46 1.232 2.992 0.012 4.235 47 1.232 2.992 0.012 4.235 48 1.232 2.992 0.012 4.235 49 0.149 0.006 0.000 0.155 50 0.149 0.006 0.000 0.155 51 0.149 0.006 0.000 0.155 52 0.149 0.006 0.000 0.155 53 0.148 0.006 0.000 0.154 54 0.148 0.006 0.000 0.154 55 0.148 0.006 0.000 0.154 56 0.148 0.006 0.000 0.154 57 0.147 0.006 0.000 0.154 58 0.147 0.006 0.000 0.154 59 0.147 0.006 0.000 0.154 60 0.147 0.006 0.000 0.154 61 0.149 0.006 0.000 0.156 62 0.149 0.006 0.000 0.156 63 0.149 0.006 0.000 0.156 64 0.149 0.006 0.000 0.156 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 0.147 0.006 0.000 0.153 74 0.147 0.006 0.000 0.153 75 0.147 0.006 0.000 0.153 76 0.147 0.006 0.000 0.153 77 0.144 0.006 0.000 0.150 78 0.144 0.006 0.000 0.150 79 0.144 0.006 0.000 0.150 80 0.144 0.006 0.000 0.150 81 0.146 0.006 0.000 0.153 82 0.146 0.006 0.000 0.153 83 0.146 0.006 0.000 0.153 84 0.146 0.006 0.000 0.153 85 0.149 0.006 0.000 0.155 86 0.149 0.006 0.000 0.155 87 0.149 0.006 0.000 0.155 88 0.149 0.006 0.000 0.155 89 0.149 0.006 0.000 0.155 90 0.149 0.006 0.000 0.155 91 0.149 0.006 0.000 0.155 92 0.149 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 62.24 127.74 4.87 194.85 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): 28082.428 User time (sec): 28055.837 System time (sec): 26.590 Elapsed time (sec): 28153.899 Maximum memory used (kb): 381312. Average memory used (kb): N/A Minor page faults: 634176 Major page faults: 0 Voluntary context switches: 5465