vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.03.18 07:53:39 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_0.02_e5_accurate PREC = Accurate ENCUT = 700 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 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_0.02_e5_accurate positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.000- 25 2.06 27 2.06 29 2.07 31 2.07 33 2.07 35 2.07 2 0.000 0.000 0.500- 26 2.06 28 2.06 30 2.07 32 2.07 34 2.07 36 2.07 3 0.060 0.880 0.250- 46 2.06 45 2.06 42 2.06 41 2.06 37 2.11 38 2.11 4 0.940 0.120 0.750- 48 2.06 47 2.06 44 2.06 43 2.06 39 2.11 40 2.11 5 0.423 0.893 0.123- 13 1.48 21 1.49 9 1.50 17 1.50 6 0.684 0.893 0.377- 14 1.48 22 1.49 10 1.50 18 1.50 7 0.577 0.107 0.877- 15 1.48 23 1.49 11 1.50 19 1.50 8 0.316 0.107 0.623- 16 1.48 24 1.49 12 1.50 20 1.50 9 0.179 0.190 0.136- 5 1.50 10 0.631 0.190 0.364- 6 1.50 11 0.821 0.810 0.864- 7 1.50 12 0.369 0.810 0.636- 8 1.50 13 0.550 0.881 0.168- 5 1.48 14 0.570 0.881 0.332- 6 1.48 15 0.450 0.119 0.832- 7 1.48 16 0.430 0.119 0.668- 8 1.48 17 0.422 0.982 0.068- 5 1.50 18 0.597 0.982 0.432- 6 1.50 19 0.578 0.018 0.932- 7 1.50 20 0.403 0.018 0.568- 8 1.50 21 0.537 0.525 0.118- 5 1.49 22 0.938 0.525 0.382- 6 1.49 23 0.463 0.475 0.882- 7 1.49 24 0.062 0.475 0.618- 8 1.49 25 0.870 0.442 0.046- 49 0.99 53 0.99 1 2.06 26 0.689 0.442 0.454- 50 0.99 54 0.99 2 2.06 27 0.130 0.558 0.954- 51 0.99 55 0.99 1 2.06 28 0.311 0.558 0.546- 52 0.99 56 0.99 2 2.06 29 0.208 0.656 0.069- 61 0.99 57 0.99 1 2.07 30 0.136 0.656 0.431- 62 0.99 58 0.99 2 2.07 31 0.792 0.344 0.931- 63 0.99 59 0.99 1 2.07 32 0.864 0.344 0.569- 64 0.99 60 0.99 2 2.07 33 0.756 0.109 0.021- 69 0.98 65 0.98 1 2.07 34 0.135 0.109 0.479- 70 0.98 66 0.98 2 2.07 35 0.244 0.891 0.979- 71 0.98 67 0.98 1 2.07 36 0.865 0.891 0.521- 72 0.98 68 0.98 2 2.07 37 0.732 0.298 0.280- 73 0.99 77 1.00 3 2.11 38 0.970 0.298 0.220- 74 0.99 78 1.00 3 2.11 39 0.268 0.702 0.720- 75 0.99 79 1.00 4 2.11 40 0.030 0.702 0.780- 76 0.99 80 1.00 4 2.11 41 0.136 0.491 0.282- 85 0.98 81 0.99 3 2.06 42 0.373 0.491 0.218- 86 0.98 82 0.99 3 2.06 43 0.864 0.509 0.718- 87 0.98 83 0.99 4 2.06 44 0.627 0.509 0.782- 88 0.98 84 0.99 4 2.06 45 0.913 0.883 0.179- 89 0.98 93 0.99 3 2.06 46 0.204 0.883 0.321- 90 0.98 94 0.99 3 2.06 47 0.087 0.117 0.821- 91 0.98 95 0.99 4 2.06 48 0.796 0.117 0.679- 92 0.98 96 0.99 4 2.06 49 0.968 0.377 0.080- 25 0.99 50 0.656 0.377 0.420- 26 0.99 51 0.032 0.623 0.920- 27 0.99 52 0.344 0.623 0.580- 28 0.99 53 0.709 0.648 0.056- 25 0.99 54 0.643 0.648 0.444- 26 0.99 55 0.291 0.352 0.944- 27 0.99 56 0.357 0.352 0.556- 28 0.99 57 0.277 0.417 0.067- 29 0.99 58 0.306 0.417 0.433- 30 0.99 59 0.723 0.583 0.933- 31 0.99 60 0.694 0.583 0.567- 32 0.99 61 0.324 0.604 0.091- 29 0.99 62 0.071 0.604 0.409- 30 0.99 63 0.676 0.396 0.909- 31 0.99 64 0.929 0.396 0.591- 32 0.99 65 0.659 0.273 0.052- 33 0.98 66 0.068 0.273 0.448- 34 0.98 67 0.341 0.727 0.948- 35 0.98 68 0.932 0.727 0.552- 36 0.98 69 0.691 0.066 0.996- 33 0.98 70 0.243 0.066 0.504- 34 0.98 71 0.309 0.934 0.004- 35 0.98 72 0.757 0.934 0.496- 36 0.98 73 0.729 0.201 0.309- 37 0.99 74 0.070 0.201 0.191- 38 0.99 75 0.271 0.799 0.691- 39 0.99 76 0.930 0.799 0.809- 40 0.99 77 0.671 0.519 0.299- 37 1.00 78 0.810 0.519 0.201- 38 1.00 79 0.329 0.481 0.701- 39 1.00 80 0.190 0.481 0.799- 40 1.00 81 0.290 0.266 0.302- 41 0.99 82 0.444 0.266 0.198- 42 0.99 83 0.710 0.734 0.698- 43 0.99 84 0.556 0.734 0.802- 44 0.99 85 0.074 0.428 0.265- 41 0.98 86 0.498 0.428 0.235- 42 0.98 87 0.926 0.572 0.735- 43 0.98 88 0.502 0.572 0.765- 44 0.98 89 0.006 0.654 0.157- 45 0.98 90 0.339 0.654 0.343- 46 0.98 91 0.994 0.346 0.843- 47 0.98 92 0.661 0.346 0.657- 48 0.98 93 0.788 0.102 0.154- 45 0.99 94 0.110 0.102 0.346- 46 0.99 95 0.212 0.898 0.846- 47 0.99 96 0.890 0.898 0.654- 48 0.99 LATTYP: Found a base centered monoclinic cell. ALAT = 9.9559702151 B/A-ratio = 0.7211067133 C/A-ratio = 2.4312228716 COS(beta) = -0.1597492781 Lattice vectors: A1 = ( 4.9779533600, -3.5896584800, -0.0177771400) A2 = ( 4.9779533700, 3.5896584800, -0.0177771500) A3 = ( -3.7814054700, 0.0000000000, 23.9079867900) 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 : 853.9483 direct lattice vectors reciprocal lattice vectors 9.955906730 0.000000000 -0.035554290 0.100499651 -0.139289017 0.015895522 4.977953370 3.589658480 -0.017777150 0.000000000 0.278578033 0.000000000 -3.781405470 0.000000000 23.907986790 0.000149456 0.000000000 0.041850665 length of vectors 9.955970215 6.137261913 24.205182496 0.172494283 0.278578033 0.041850932 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.059994170 0.880011660 0.250000000 0.940005830 0.119988340 0.750000000 0.422899250 0.893382570 0.123193390 0.683718180 0.893382570 0.376806610 0.577100750 0.106617430 0.876806610 0.316281820 0.106617430 0.623193390 0.178666060 0.190036620 0.136069820 0.631297320 0.190036620 0.363930180 0.821333940 0.809963380 0.863930180 0.368702680 0.809963380 0.636069820 0.549541180 0.880641020 0.167904620 0.569817800 0.880641020 0.332095380 0.450458820 0.119358980 0.832095380 0.430182200 0.119358980 0.667904620 0.421640500 0.981705130 0.068007480 0.596654370 0.981705130 0.431992520 0.578359500 0.018294870 0.931992520 0.403345630 0.018294870 0.568007480 0.536562710 0.524981020 0.118197160 0.938456260 0.524981020 0.381802840 0.463437290 0.475018980 0.881802840 0.061543740 0.475018980 0.618197160 0.869729820 0.441552350 0.046294540 0.688717830 0.441552350 0.453705460 0.130270180 0.558447650 0.953705460 0.311282170 0.558447650 0.546294540 0.207716930 0.656143550 0.069265850 0.136139520 0.656143550 0.430734150 0.792283070 0.343856450 0.930734150 0.863860480 0.343856450 0.569265850 0.755915560 0.108827470 0.021175440 0.135256970 0.108827470 0.478824560 0.244084440 0.891172530 0.978824560 0.864743030 0.891172530 0.521175440 0.732175060 0.297508790 0.280424760 0.970316160 0.297508790 0.219575240 0.267824940 0.702491210 0.719575240 0.029683840 0.702491210 0.780424760 0.136206160 0.490583240 0.282281930 0.373210600 0.490583240 0.217718070 0.863793840 0.509416760 0.717718070 0.626789400 0.509416760 0.782281930 0.912650420 0.883204340 0.179317130 0.204145240 0.883204340 0.320682870 0.087349580 0.116795660 0.820682870 0.795854760 0.116795660 0.679317130 0.967695930 0.376764710 0.079932260 0.655539370 0.376764710 0.420067740 0.032304070 0.623235290 0.920067740 0.344460630 0.623235290 0.579932260 0.708666860 0.648439850 0.055885250 0.642893290 0.648439850 0.444114750 0.291333140 0.351560150 0.944114750 0.357106710 0.351560150 0.555885250 0.276984950 0.417248560 0.066644390 0.305766490 0.417248560 0.433355610 0.723015050 0.582751440 0.933355610 0.694233510 0.582751440 0.566644390 0.324296730 0.604231870 0.090845810 0.071471400 0.604231870 0.409154190 0.675703270 0.395768130 0.909154190 0.928528600 0.395768130 0.590845810 0.658875800 0.273047790 0.052094940 0.068076410 0.273047790 0.447905060 0.341124200 0.726952210 0.947905060 0.931923590 0.726952210 0.552094940 0.690893700 0.066098420 0.996201380 0.243007890 0.066098420 0.503798620 0.309106300 0.933901580 0.003798620 0.756992110 0.933901580 0.496201380 0.729211420 0.200824850 0.309276610 0.069963730 0.200824850 0.190723390 0.270788580 0.799175150 0.690723390 0.930036270 0.799175150 0.809276610 0.671131270 0.518711070 0.298521600 0.810157650 0.518711070 0.201478400 0.328868730 0.481288930 0.701478400 0.189842350 0.481288930 0.798521600 0.290386730 0.265868830 0.301570290 0.443744440 0.265868830 0.198429710 0.709613270 0.734131170 0.698429710 0.556255560 0.734131170 0.801570290 0.073637890 0.428025980 0.265379640 0.498336120 0.428025980 0.234620360 0.926362110 0.571974020 0.734620360 0.501663880 0.571974020 0.765379640 0.006462860 0.654070360 0.157252310 0.339466790 0.654070360 0.342747690 0.993537140 0.345929640 0.842747690 0.660533210 0.345929640 0.657252310 0.787577430 0.102024140 0.154465860 0.110398430 0.102024140 0.345534140 0.212422570 0.897975860 0.845534140 0.889601570 0.897975860 0.654465860 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) 0.033499884 -0.046429672 0.005298507 0.333333333 -0.000000000 0.000000000 0.000000000 0.069644508 0.000000000 0.000000000 0.250000000 0.000000000 0.000149456 0.000000000 0.041850665 0.000000000 -0.000000000 1.000000000 Length of vectors 0.057498094 0.069644508 0.041850932 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 0.033500 -0.046430 0.005299 2.000000 0.000000 0.069645 0.000000 2.000000 0.033500 0.023215 0.005299 2.000000 -0.033500 0.116074 -0.005299 2.000000 0.000000 0.139289 0.000000 1.000000 0.033500 0.092859 0.005299 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= 50964 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 15.03, 14.63, 14.42 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.06, 29.26, 28.85 a.u. SYSTEM = M6_341_700_D2_0.02_e5_accurate POSCAR = M6_341_700_D2_0.02_e5_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 21.48 13.24 52.22*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-04 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 = -.2E-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-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 8.90 60.03 Fermi-wavevector in a.u.,A,eV,Ry = 1.180269 2.230385 18.953387 1.393035 Thomas-Fermi vector in A = 2.316564 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 : 853.95 direct lattice vectors reciprocal lattice vectors 9.955906730 0.000000000 -0.035554290 0.100499651 -0.139289017 0.015895522 4.977953370 3.589658480 -0.017777150 0.000000000 0.278578033 0.000000000 -3.781405470 0.000000000 23.907986790 0.000149456 0.000000000 0.041850665 length of vectors 9.955970215 6.137261913 24.205182496 0.172494283 0.278578033 0.041850932 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.03349988 -0.04642967 0.00529851 0.167 0.00000000 0.06964451 0.00000000 0.167 0.03349988 0.02321484 0.00529851 0.167 -0.03349988 0.11607418 -0.00529851 0.167 0.00000000 0.13928902 0.00000000 0.083 0.03349988 0.09285934 0.00529851 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 0.05999417 0.88001166 0.25000000 0.94000583 0.11998834 0.75000000 0.42289925 0.89338257 0.12319339 0.68371818 0.89338257 0.37680661 0.57710075 0.10661743 0.87680661 0.31628182 0.10661743 0.62319339 0.17866606 0.19003662 0.13606982 0.63129732 0.19003662 0.36393018 0.82133394 0.80996338 0.86393018 0.36870268 0.80996338 0.63606982 0.54954118 0.88064102 0.16790462 0.56981780 0.88064102 0.33209538 0.45045882 0.11935898 0.83209538 0.43018220 0.11935898 0.66790462 0.42164050 0.98170513 0.06800748 0.59665437 0.98170513 0.43199252 0.57835950 0.01829487 0.93199252 0.40334563 0.01829487 0.56800748 0.53656271 0.52498102 0.11819716 0.93845626 0.52498102 0.38180284 0.46343729 0.47501898 0.88180284 0.06154374 0.47501898 0.61819716 0.86972982 0.44155235 0.04629454 0.68871783 0.44155235 0.45370546 0.13027018 0.55844765 0.95370546 0.31128217 0.55844765 0.54629454 0.20771693 0.65614355 0.06926585 0.13613952 0.65614355 0.43073415 0.79228307 0.34385645 0.93073415 0.86386048 0.34385645 0.56926585 0.75591556 0.10882747 0.02117544 0.13525697 0.10882747 0.47882456 0.24408444 0.89117253 0.97882456 0.86474303 0.89117253 0.52117544 0.73217506 0.29750879 0.28042476 0.97031616 0.29750879 0.21957524 0.26782494 0.70249121 0.71957524 0.02968384 0.70249121 0.78042476 0.13620616 0.49058324 0.28228193 0.37321060 0.49058324 0.21771807 0.86379384 0.50941676 0.71771807 0.62678940 0.50941676 0.78228193 0.91265042 0.88320434 0.17931713 0.20414524 0.88320434 0.32068287 0.08734958 0.11679566 0.82068287 0.79585476 0.11679566 0.67931713 0.96769593 0.37676471 0.07993226 0.65553937 0.37676471 0.42006774 0.03230407 0.62323529 0.92006774 0.34446063 0.62323529 0.57993226 0.70866686 0.64843985 0.05588525 0.64289329 0.64843985 0.44411475 0.29133314 0.35156015 0.94411475 0.35710671 0.35156015 0.55588525 0.27698495 0.41724856 0.06664439 0.30576649 0.41724856 0.43335561 0.72301505 0.58275144 0.93335561 0.69423351 0.58275144 0.56664439 0.32429673 0.60423187 0.09084581 0.07147140 0.60423187 0.40915419 0.67570327 0.39576813 0.90915419 0.92852860 0.39576813 0.59084581 0.65887580 0.27304779 0.05209494 0.06807641 0.27304779 0.44790506 0.34112420 0.72695221 0.94790506 0.93192359 0.72695221 0.55209494 0.69089370 0.06609842 0.99620138 0.24300789 0.06609842 0.50379862 0.30910630 0.93390158 0.00379862 0.75699211 0.93390158 0.49620138 0.72921142 0.20082485 0.30927661 0.06996373 0.20082485 0.19072339 0.27078858 0.79917515 0.69072339 0.93003627 0.79917515 0.80927661 0.67113127 0.51871107 0.29852160 0.81015765 0.51871107 0.20147840 0.32886873 0.48128893 0.70147840 0.18984235 0.48128893 0.79852160 0.29038673 0.26586883 0.30157029 0.44374444 0.26586883 0.19842971 0.70961327 0.73413117 0.69842971 0.55625556 0.73413117 0.80157029 0.07363789 0.42802598 0.26537964 0.49833612 0.42802598 0.23462036 0.92636211 0.57197402 0.73462036 0.50166388 0.57197402 0.76537964 0.00646286 0.65407036 0.15725231 0.33946679 0.65407036 0.34274769 0.99353714 0.34592964 0.84274769 0.66053321 0.34592964 0.65725231 0.78757743 0.10202414 0.15446586 0.11039843 0.10202414 0.34553414 0.21242257 0.89797586 0.84553414 0.88960157 0.89797586 0.65446586 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -1.89070274 0.00000000 11.95399339 4.03260200 3.15894132 5.95921955 7.11985263 0.43071716 17.89543580 8.19171811 3.20693832 2.91438826 9.82939263 3.20693832 8.96849654 2.96073652 0.38272016 20.94026709 1.32306200 0.38272016 14.88615881 2.21024090 0.68216656 3.24342480 5.85496310 0.68216656 8.67501430 8.94221373 2.90749192 20.61123055 5.29749153 2.90749192 15.17964105 9.22005522 3.16120051 3.97906760 8.80105552 3.16120051 7.90381720 1.93239941 0.42845797 19.87558775 2.35139911 0.42845797 15.95083815 8.82753199 3.52398614 1.59347889 9.19357874 3.52398614 10.28940592 2.32492264 0.06567234 22.26117646 1.95887589 0.06567234 13.56524943 7.50834795 1.88450257 2.79744637 10.51276268 1.88450257 9.08543844 3.64410668 1.70515591 21.05720898 0.63969195 1.70515591 14.76921691 10.68191755 1.58502214 1.06803708 7.33919318 1.58502214 10.81484773 0.47053708 2.00463634 22.78661827 3.81326145 2.00463634 13.03980762 5.07234011 2.35533126 1.63695744 2.99286389 2.35533126 10.28148166 6.08011452 1.23432722 22.21769791 8.15959074 1.23432722 13.57317369 7.98748996 0.39065345 0.47745146 0.07771404 0.39065345 11.44098765 3.16496467 3.19900503 23.37720389 11.07474059 3.19900503 12.41366770 7.71005177 1.06795495 6.67307063 10.31105906 1.06795495 5.20981418 3.44240286 2.52170353 17.18158472 0.84139557 2.52170353 18.64484117 2.73073388 1.76102629 6.73522877 5.33447012 1.76102629 5.18321033 8.42172075 1.82863219 17.11942658 5.81798451 1.82863219 18.67144502 12.80474170 3.17040195 4.23896208 5.21636903 3.17040195 7.64392272 -1.65228707 0.41925653 19.61569327 5.93608560 0.41925653 16.21073263 11.20755129 1.35245664 1.86991587 6.81355953 1.35245664 10.01296894 -0.05509666 2.23720184 21.98473948 4.33889510 2.23720184 13.84168641 10.07199971 2.32767761 1.29938026 7.94911102 2.32767761 10.58350455 1.08045492 1.26198087 22.55527509 3.20334361 1.26198087 13.27115080 4.58267074 1.49777983 1.57606770 3.48253326 1.49777983 10.34237140 6.56978389 2.09187865 22.27858765 7.66992137 2.09187865 13.51228395 5.89298123 2.16898606 2.14966876 2.17222277 2.16898606 9.76877033 5.25947340 1.42067242 21.70498659 8.98023186 1.42067242 14.08588502 7.72193309 0.98014831 1.21720526 0.34327091 0.98014831 10.70123384 3.43052154 2.60951017 22.63745009 10.80918372 2.60951017 13.15342151 3.44046674 0.23727075 23.79143016 0.84333188 0.23727075 12.03499574 7.71198789 3.35238773 0.06322519 10.30912275 3.35238773 11.81965961 7.09015736 0.72089263 7.36468442 0.97504664 0.72089263 4.55375468 4.06229727 2.86876585 16.48997093 10.17740799 2.86876585 19.30090067 8.13500864 1.86199559 7.10396767 9.88610200 1.86199559 4.77891714 3.01744599 1.72766289 16.75068768 1.26635263 1.72766289 19.07573821 3.07418629 0.95437830 7.19488763 4.99101770 0.95437830 4.72355148 8.07826834 2.63528018 16.65976772 6.16143693 2.63528018 19.13110387 1.86031731 1.53646709 6.33446570 6.20488659 1.53646709 5.58397340 9.29213732 2.05319139 17.52018965 4.94756804 2.05319139 18.27068195 2.72564064 2.34788921 3.74772886 5.33956346 2.34788921 8.17071024 8.42681399 1.24176927 20.10692649 5.81289117 1.24176927 15.68394511 7.76482080 0.36623182 3.66315229 0.30038320 0.36623182 8.25528682 3.38763383 3.22342666 20.19150306 10.85207143 3.22342666 15.59936853 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 36005 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 35900 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 35847 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 35920 k-point 5 : -0.3333 0.2500-0.0000 plane waves: 35918 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 35926 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 35910 maximum and minimum number of plane-waves per node : 36005 35847 maximum number of plane-waves: 36005 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 293533. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 160270. kBytes fftplans : 13141. kBytes grid : 60569. kBytes one-center: 778. kBytes wavefun : 28775. 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 2025 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.187 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) : 0.2244674E+04 (-0.1929450E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7133.00666070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.39161465 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01148387 eigenvalues EBANDS = -821.95653810 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2244.67367112 eV energy without entropy = 2244.68515499 energy(sigma->0) = 2244.67941306 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.2624764E+04 (-0.2544812E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7133.00666070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.39161465 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3446.73250179 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.09080870 eV energy without entropy = -380.09080870 energy(sigma->0) = -380.09080870 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1774889E+03 (-0.1765502E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7133.00666070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.39161465 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3624.22136642 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -557.57967332 eV energy without entropy = -557.57967332 energy(sigma->0) = -557.57967332 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2255436E+01 (-0.2248150E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7133.00666070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.39161465 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3626.47680210 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.83510901 eV energy without entropy = -559.83510901 energy(sigma->0) = -559.83510901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3773413E-01 (-0.3771193E-01) number of electron 320.0000013 magnetization augmentation part 29.7469607 magnetization Broyden mixing: rms(total) = 0.91733E+01 rms(broyden)= 0.91732E+01 rms(prec ) = 0.93122E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7133.00666070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.39161465 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3626.51453624 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.87284314 eV energy without entropy = -559.87284314 energy(sigma->0) = -559.87284314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5384790E+02 (-0.1874589E+02) number of electron 320.0000011 magnetization augmentation part 24.7442223 magnetization Broyden mixing: rms(total) = 0.40299E+01 rms(broyden)= 0.40298E+01 rms(prec ) = 0.40458E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 1.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7768.69366395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1139.70477837 PAW double counting = 22419.67453743 -22284.48652013 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2967.64151629 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.02494545 eV energy without entropy = -506.02494545 energy(sigma->0) = -506.02494545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1210069E+00 (-0.1139218E+01) number of electron 320.0000011 magnetization augmentation part 24.3635425 magnetization Broyden mixing: rms(total) = 0.18934E+01 rms(broyden)= 0.18934E+01 rms(prec ) = 0.19017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6157 0.9888 2.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7881.60520280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.95730899 PAW double counting = 30103.29326005 -29967.10945720 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2863.85728670 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.90393854 eV energy without entropy = -505.90393854 energy(sigma->0) = -505.90393854 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1993867E+00 (-0.8127862E-01) number of electron 320.0000011 magnetization augmentation part 24.5839355 magnetization Broyden mixing: rms(total) = 0.28369E+00 rms(broyden)= 0.28369E+00 rms(prec ) = 0.28713E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5099 2.3529 1.0884 1.0884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7917.99957210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.17240380 PAW double counting = 34967.86439998 -34830.90195278 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2831.25726986 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.70455185 eV energy without entropy = -505.70455185 energy(sigma->0) = -505.70455185 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1378260E-01 (-0.6770200E-02) number of electron 320.0000011 magnetization augmentation part 24.5189893 magnetization Broyden mixing: rms(total) = 0.98873E-01 rms(broyden)= 0.98872E-01 rms(prec ) = 0.10085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5681 2.5262 1.0033 1.0033 1.7395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7934.49956950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.42469475 PAW double counting = 35165.80090166 -35029.20747780 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2815.65432267 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.71833445 eV energy without entropy = -505.71833445 energy(sigma->0) = -505.71833445 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.1205115E-01 (-0.1337611E-02) number of electron 320.0000011 magnetization augmentation part 24.5133223 magnetization Broyden mixing: rms(total) = 0.28172E-01 rms(broyden)= 0.28172E-01 rms(prec ) = 0.29082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5810 2.5195 2.3410 1.0629 1.0629 0.9187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7940.40805980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.90772972 PAW double counting = 35161.50935327 -35025.01505907 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2810.14178884 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73038560 eV energy without entropy = -505.73038560 energy(sigma->0) = -505.73038560 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.2271076E-02 (-0.3033767E-03) number of electron 320.0000011 magnetization augmentation part 24.5209675 magnetization Broyden mixing: rms(total) = 0.85025E-02 rms(broyden)= 0.85022E-02 rms(prec ) = 0.89819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 2.6336 2.3241 1.0243 1.0243 1.0632 1.0632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7940.35431575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.91226123 PAW double counting = 35027.57525294 -34891.09272397 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2810.19057025 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73265668 eV energy without entropy = -505.73265668 energy(sigma->0) = -505.73265668 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.3116265E-03 (-0.5006193E-04) number of electron 320.0000011 magnetization augmentation part 24.5200573 magnetization Broyden mixing: rms(total) = 0.51065E-02 rms(broyden)= 0.51064E-02 rms(prec ) = 0.54247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5328 2.7676 2.4370 0.9626 1.1548 1.1548 1.1264 1.1264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7940.83605328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.94917079 PAW double counting = 35025.75949953 -34889.27765489 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2809.74536958 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73296830 eV energy without entropy = -505.73296830 energy(sigma->0) = -505.73296830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.1103747E-03 (-0.1118345E-04) number of electron 320.0000011 magnetization augmentation part 24.5207134 magnetization Broyden mixing: rms(total) = 0.31897E-02 rms(broyden)= 0.31896E-02 rms(prec ) = 0.33459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6112 3.0448 2.4906 2.2423 0.9463 1.0488 1.0488 1.0341 1.0341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7940.98347252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.96058551 PAW double counting = 35017.19861599 -34880.71263988 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2809.61360690 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73307868 eV energy without entropy = -505.73307868 energy(sigma->0) = -505.73307868 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1769737E-04 (-0.4208349E-05) number of electron 320.0000011 magnetization augmentation part 24.5200097 magnetization Broyden mixing: rms(total) = 0.66545E-03 rms(broyden)= 0.66541E-03 rms(prec ) = 0.80888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5807 3.0876 2.5212 2.2785 0.9892 0.9892 1.0615 1.0615 1.1189 1.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7941.21840130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.97713175 PAW double counting = 35024.70656375 -34888.21675799 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2809.39907170 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73309638 eV energy without entropy = -505.73309638 energy(sigma->0) = -505.73309638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.2445631E-06 (-0.2232376E-05) number of electron 320.0000011 magnetization augmentation part 24.5200097 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.39465979 Ewald energy TEWEN = -10600.63429857 -Hartree energ DENC = -7941.22742128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.97774495 PAW double counting = 35025.48658743 -34888.99675174 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2809.39069510 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73309662 eV energy without entropy = -505.73309662 energy(sigma->0) = -505.73309662 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 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1.32306 0.38272 14.88616 0.019662 -0.007437 0.001738 2.21024 0.68217 3.24342 -0.024984 0.009077 0.000215 5.85496 0.68217 8.67501 0.024984 0.009077 -0.000215 8.94221 2.90749 20.61123 0.024984 -0.009077 -0.000215 5.29749 2.90749 15.17964 -0.024984 -0.009077 0.000215 9.22006 3.16120 3.97907 0.030792 0.007446 0.031967 8.80106 3.16120 7.90382 -0.030792 0.007446 -0.031967 1.93240 0.42846 19.87559 -0.030792 -0.007446 -0.031967 2.35140 0.42846 15.95084 0.030792 -0.007446 0.031967 8.82753 3.52399 1.59348 0.017263 0.018106 -0.037181 9.19358 3.52399 10.28941 -0.017263 0.018106 0.037181 2.32492 0.06567 22.26118 -0.017263 -0.018106 0.037181 1.95888 0.06567 13.56525 0.017263 -0.018106 -0.037181 7.50835 1.88450 2.79745 -0.026568 -0.036435 0.004067 10.51276 1.88450 9.08544 0.026568 -0.036435 -0.004067 3.64411 1.70516 21.05721 0.026568 0.036435 -0.004067 0.63969 1.70516 14.76922 -0.026568 0.036435 0.004067 10.68192 1.58502 1.06804 -0.005898 -0.000166 -0.005602 7.33919 1.58502 10.81485 0.005898 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8.98023 1.42067 14.08589 -0.008078 -0.013305 0.001400 7.72193 0.98015 1.21721 0.003642 -0.005106 -0.013246 0.34327 0.98015 10.70123 -0.003642 -0.005106 0.013246 3.43052 2.60951 22.63745 -0.003642 0.005106 0.013246 10.80918 2.60951 13.15342 0.003642 0.005106 -0.013246 3.44047 0.23727 23.79143 -0.022630 0.013150 -0.025287 0.84333 0.23727 12.03500 0.022630 0.013150 0.025287 7.71199 3.35239 0.06323 0.022630 -0.013150 0.025287 10.30912 3.35239 11.81966 -0.022630 -0.013150 -0.025287 7.09016 0.72089 7.36468 0.012301 -0.018108 0.014597 0.97505 0.72089 4.55375 -0.012301 -0.018108 -0.014597 4.06230 2.86877 16.48997 -0.012301 0.018108 -0.014597 10.17741 2.86877 19.30090 0.012301 0.018108 0.014597 8.13501 1.86200 7.10397 0.007783 -0.012731 -0.009997 9.88610 1.86200 4.77892 -0.007783 -0.012731 0.009997 3.01745 1.72766 16.75069 -0.007783 0.012731 0.009997 1.26635 1.72766 19.07574 0.007783 0.012731 -0.009997 3.07419 0.95438 7.19489 -0.024362 0.020873 -0.004774 4.99102 0.95438 4.72355 0.024362 0.020873 0.004774 8.07827 2.63528 16.65977 0.024362 -0.020873 0.004774 6.16144 2.63528 19.13110 -0.024362 -0.020873 -0.004774 1.86032 1.53647 6.33447 -0.022986 -0.005318 -0.035407 6.20489 1.53647 5.58397 0.022986 -0.005318 0.035407 9.29214 2.05319 17.52019 0.022986 0.005318 0.035407 4.94757 2.05319 18.27068 -0.022986 0.005318 -0.035407 2.72564 2.34789 3.74773 0.005722 0.005445 -0.017806 5.33956 2.34789 8.17071 -0.005722 0.005445 0.017806 8.42681 1.24177 20.10693 -0.005722 -0.005445 0.017806 5.81289 1.24177 15.68395 0.005722 -0.005445 -0.017806 7.76482 0.36623 3.66315 0.010890 0.003522 0.005187 0.30038 0.36623 8.25529 -0.010890 0.003522 -0.005187 3.38763 3.22343 20.19150 -0.010890 -0.003522 -0.005187 10.85207 3.22343 15.59937 0.010890 -0.003522 0.005187 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5574102827 eV energy without entropy= -511.5574102827 energy(sigma->0) = -511.55741028 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1734694E-02 (-0.4973227E-01) number of electron 320.0000010 magnetization augmentation part 24.5075749 magnetization free energy = -0.505731361681E+03 energy without entropy= -0.505731361681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.6846340E-03 (-0.1395207E-02) number of electron 320.0000010 magnetization augmentation part 24.5135179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0761 1.0761 free energy = -0.505732046315E+03 energy without entropy= -0.505732046315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2008949E-03 (-0.4970665E-04) number of electron 320.0000010 magnetization augmentation part 24.5114321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 1.0394 1.9968 free energy = -0.505731845420E+03 energy without entropy= -0.505731845420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1410413E-04 (-0.2392308E-04) number of electron 320.0000010 magnetization augmentation part 24.5099579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 2.5793 1.0199 1.0199 free energy = -0.505731831316E+03 energy without entropy= -0.505731831316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1962006E-05 (-0.3140393E-05) number of electron 320.0000010 magnetization augmentation part 24.5099579 magnetization free energy = -0.505731833278E+03 energy without entropy= -0.505731833278E+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 -38.9510 2 -38.9510 3 -39.2636 4 -39.2636 5 -95.7241 6 -95.7241 7 -95.7241 8 -95.7241 9 -75.3956 10 -75.3956 11 -75.3956 12 -75.3956 13 -75.3264 14 -75.3264 15 -75.3264 16 -75.3264 17 -75.3226 18 -75.3226 19 -75.3226 20 -75.3226 21 -75.3635 22 -75.3635 23 -75.3635 24 -75.3635 25 -75.2510 26 -75.2510 27 -75.2510 28 -75.2510 29 -75.0891 30 -75.0891 31 -75.0891 32 -75.0891 33 -75.3273 34 -75.3273 35 -75.3273 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-.450E-04 -.509E-03 0.735E+01 -.410E+02 0.366E+02 -.837E+01 0.478E+02 -.408E+02 0.101E+01 -.675E+01 0.412E+01 -.528E-04 -.450E-04 0.509E-03 0.502E+01 -.394E+02 0.369E+02 -.554E+01 0.458E+02 -.415E+02 0.510E+00 -.640E+01 0.460E+01 0.909E-05 0.221E-04 0.301E-03 -.502E+01 -.394E+02 -.369E+02 0.554E+01 0.458E+02 0.415E+02 -.510E+00 -.640E+01 -.460E+01 -.909E-05 0.221E-04 -.302E-03 -.502E+01 0.394E+02 -.369E+02 0.554E+01 -.458E+02 0.415E+02 -.510E+00 0.640E+01 -.460E+01 -.909E-05 -.221E-04 -.301E-03 0.502E+01 0.394E+02 0.369E+02 -.554E+01 -.458E+02 -.415E+02 0.510E+00 0.640E+01 0.460E+01 0.909E-05 -.221E-04 0.302E-03 ----------------------------------------------------------------------------------------------- 0.248E-10 0.643E-10 -.111E-09 0.391E-13 -.185E-12 0.142E-13 -.322E-14 -.178E-14 0.187E-13 -.791E-12 -.380E-11 0.246E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.88983 -0.00000 11.95296 -0.000000 0.000000 0.000000 4.03211 3.15915 5.95892 -0.000000 -0.005934 0.000000 7.11931 0.43105 17.89432 0.000000 0.005934 -0.000000 8.19127 3.20778 2.91460 -0.033927 -0.045420 0.002269 9.82701 3.20778 8.96813 0.033927 -0.045420 -0.002269 2.96016 0.38242 20.93864 0.033927 0.045420 -0.002269 1.32442 0.38242 14.88511 -0.033927 0.045420 0.002269 2.20877 0.68271 3.24327 0.031477 -0.037305 -0.015910 5.85546 0.68271 8.67457 -0.031477 -0.037305 0.015910 8.94266 2.90749 20.60997 -0.031477 0.037305 0.015910 5.29597 2.90749 15.17867 0.031477 0.037305 -0.015910 9.22000 3.16204 3.98070 -0.021371 0.007736 -0.032282 8.79828 3.16204 7.90203 0.021371 0.007736 0.032282 1.93143 0.42816 19.87255 0.021371 -0.007736 0.032282 2.35315 0.42816 15.95121 -0.021371 -0.007736 -0.032282 8.82679 3.52539 1.59195 -0.010916 -0.005560 0.028125 9.19149 3.52539 10.29078 0.010916 -0.005560 -0.028125 2.32463 0.06481 22.26130 0.010916 0.005560 -0.028125 1.95994 0.06481 13.56246 -0.010916 0.005560 0.028125 7.50579 1.88303 2.79775 0.043928 0.080561 0.011703 10.51248 1.88303 9.08498 -0.043928 0.080561 -0.011703 3.64563 1.70717 21.05549 -0.043928 -0.080561 -0.011703 0.63894 1.70717 14.76826 0.043928 -0.080561 0.011703 10.67969 1.58525 1.06815 -0.008230 0.000131 -0.009696 7.33859 1.58525 10.81458 0.008230 0.000131 0.009696 0.47173 2.00495 22.78509 0.008230 -0.000131 0.009696 3.81284 2.00495 13.03867 -0.008230 -0.000131 -0.009696 5.07023 2.35570 1.63731 -0.013355 0.006784 0.009269 2.99399 2.35570 10.28053 0.013355 0.006784 -0.009269 6.08119 1.23450 22.21593 0.013355 -0.006784 -0.009269 8.15743 1.23450 13.57271 -0.013355 -0.006784 0.009269 7.98618 0.39124 0.47870 -0.051779 -0.051230 -0.101684 0.07805 0.39124 11.43914 0.051779 -0.051230 0.101684 3.16525 3.19896 23.37454 0.051779 0.051230 0.101684 11.07338 3.19896 12.41410 -0.051779 0.051230 -0.101684 7.70765 1.06811 6.67356 0.007315 0.000193 -0.030278 10.31063 1.06811 5.20917 -0.007315 0.000193 0.030278 3.44378 2.52209 17.17968 -0.007315 -0.000193 0.030278 0.84080 2.52209 18.64408 0.007315 -0.000193 -0.030278 2.73050 1.76126 6.73433 -0.069182 0.021677 -0.052290 5.33372 1.76126 5.18351 0.069182 0.021677 0.052290 8.42092 1.82894 17.11891 0.069182 -0.021677 0.052290 5.81770 1.82894 18.66973 -0.069182 -0.021677 -0.052290 12.80307 3.17053 4.23905 0.010763 0.001035 -0.007870 5.21521 3.17053 7.64368 -0.010763 0.001035 0.007870 -1.65164 0.41967 19.61419 -0.010763 -0.001035 0.007870 5.93622 0.41967 16.20956 0.010763 -0.001035 -0.007870 11.20573 1.35229 1.86970 -0.001056 -0.001047 -0.010798 6.81254 1.35229 10.01303 0.001056 -0.001047 0.010798 -0.05431 2.23791 21.98355 0.001056 0.001047 0.010798 4.33888 2.23791 13.84021 -0.001056 0.001047 -0.010798 10.06948 2.32823 1.29852 -0.003758 -0.003615 -0.021929 7.94879 2.32823 10.58421 0.003758 -0.003615 0.021929 1.08194 1.26197 22.55473 0.003758 0.003615 0.021929 3.20263 1.26197 13.26903 -0.003758 0.003615 -0.021929 4.58051 1.49819 1.57547 -0.020157 0.006906 -0.011401 3.48372 1.49819 10.34237 0.020157 0.006906 0.011401 6.57092 2.09201 22.27777 0.020157 -0.006906 0.011401 7.66771 2.09201 13.51087 -0.020157 -0.006906 -0.011401 5.89159 2.16995 2.14982 -0.021864 0.008858 -0.005347 2.17264 2.16995 9.76802 0.021864 0.008858 0.005347 5.25984 1.42024 21.70342 0.021864 -0.008858 0.005347 8.97879 1.42024 14.08522 -0.021864 -0.008858 -0.005347 7.72072 0.98005 1.21681 -0.017631 0.039097 0.043397 0.34350 0.98005 10.70103 0.017631 0.039097 -0.043397 3.43070 2.61015 22.63644 0.017631 -0.039097 -0.043397 10.80792 2.61015 13.15221 -0.017631 -0.039097 0.043397 3.43978 0.23794 23.78846 0.051401 0.028326 0.033108 0.84479 0.23794 12.03529 -0.051401 0.028326 -0.033108 7.71165 3.35226 0.06478 -0.051401 -0.028326 -0.033108 10.30663 3.35226 11.81795 0.051401 -0.028326 0.033108 7.08975 0.72013 7.36511 -0.012512 -0.026296 0.044917 0.97447 0.72013 4.55273 0.012512 -0.026296 -0.044917 4.06167 2.87007 16.48813 0.012512 0.026296 -0.044917 10.17695 2.87007 19.30051 -0.012512 0.026296 0.044917 8.13418 1.86166 7.10328 0.002530 -0.007122 -0.002027 9.88409 1.86166 4.77945 -0.002530 -0.007122 0.002027 3.01724 1.72854 16.74997 -0.002530 0.007122 0.002027 1.26733 1.72854 19.07379 0.002530 0.007122 -0.002027 3.07275 0.95553 7.19422 -0.010815 -0.010562 0.012580 4.99147 0.95553 4.72362 0.010815 -0.010562 -0.012580 8.07867 2.63467 16.65902 0.010815 0.010562 -0.012580 6.15995 2.63467 19.12962 -0.010815 0.010562 0.012580 1.85914 1.53644 6.33233 0.027081 0.007956 -0.012981 6.20508 1.53644 5.58551 -0.027081 0.007956 0.012981 9.29228 2.05376 17.52091 -0.027081 -0.007956 0.012981 4.94634 2.05376 18.26773 0.027081 -0.007956 -0.012981 2.72557 2.34851 3.74669 0.006118 0.005778 -0.015903 5.33865 2.34851 8.17115 -0.006118 0.005778 0.015903 8.42585 1.24169 20.10655 -0.006118 -0.005778 0.015903 5.81277 1.24169 15.68209 0.006118 -0.005778 -0.015903 7.76406 0.36646 3.66345 0.010339 -0.001563 0.007739 0.30016 0.36646 8.25439 -0.010339 -0.001563 -0.007739 3.38736 3.22374 20.18979 -0.010339 0.001563 -0.007739 10.85126 3.22374 15.59885 0.010339 0.001563 0.007739 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5583063223 eV energy without entropy= -511.5583063223 energy(sigma->0) = -511.55830632 d Force = 0.7080990E-03[-0.205E-02, 0.346E-02] d Energy = 0.8960396E-03-0.188E-03 d Force = 0.8634548E+01[ 0.861E+01, 0.866E+01] d Ewald = 0.9238979E+01-0.604E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000896 1 .order -0.000884 -0.003600 0.001831 (g-gl).g = 0.360E-02 g.g = 0.360E-02 gl.gl = 0.000E+00 g(Force) = 0.347E-02 g(Stress)= 0.135E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.66286 (harmonic = 0.66286) maximal distance =0.00118898 next E = -511.558603 (d E = -0.00119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.9870133E-03 (-0.5624917E-02) number of electron 320.0000010 magnetization augmentation part 24.5151005 magnetization free energy = -0.505732818330E+03 energy without entropy= -0.505732818330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.6734372E-04 (-0.1529138E-03) number of electron 320.0000010 magnetization augmentation part 24.5131037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 1.1344 free energy = -0.505732885673E+03 energy without entropy= -0.505732885673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2382474E-04 (-0.6655152E-05) number of electron 320.0000010 magnetization augmentation part 24.5137948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5180 1.0464 1.9895 free energy = -0.505732861849E+03 energy without entropy= -0.505732861849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2610421E-05 (-0.2723912E-05) number of electron 320.0000010 magnetization augmentation part 24.5137948 magnetization free energy = -0.505732859238E+03 energy without entropy= -0.505732859238E+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 -38.9523 2 -38.9523 3 -39.2644 4 -39.2644 5 -95.7188 6 -95.7188 7 -95.7188 8 -95.7188 9 -75.3941 10 -75.3941 11 -75.3941 12 -75.3941 13 -75.3226 14 -75.3226 15 -75.3226 16 -75.3226 17 -75.3181 18 -75.3181 19 -75.3181 20 -75.3181 21 -75.3649 22 -75.3649 23 -75.3649 24 -75.3649 25 -75.2523 26 -75.2523 27 -75.2523 28 -75.2523 29 -75.0914 30 -75.0914 31 -75.0914 32 -75.0914 33 -75.3289 34 -75.3289 35 -75.3289 36 -75.3289 37 -75.6864 38 -75.6864 39 -75.6864 40 -75.6864 41 -75.3442 42 -75.3442 43 -75.3442 44 -75.3442 45 -75.4311 46 -75.4311 47 -75.4311 48 -75.4311 49 -38.8385 50 -38.8385 51 -38.8385 52 -38.8385 53 -38.7833 54 -38.7833 55 -38.7833 56 -38.7833 57 -38.5828 58 -38.5829 59 -38.5828 60 -38.5829 61 -38.7222 62 -38.7222 63 -38.7222 64 -38.7222 65 -38.9834 66 -38.9834 67 -38.9834 68 -38.9834 69 -38.9319 70 -38.9318 71 -38.9319 72 -38.9318 73 -39.1103 74 -39.1103 75 -39.1103 76 -39.1103 77 -38.8940 78 -38.8940 79 -38.8940 80 -38.8940 81 -38.7593 82 -38.7593 83 -38.7593 84 -38.7593 85 -38.9188 86 -38.9187 87 -38.9188 88 -38.9187 89 -39.0045 90 -39.0045 91 -39.0045 92 -39.0045 93 -38.9169 94 -38.9169 95 -38.9169 96 -38.9169 E-fermi : -1.2522 XC(G=0): -8.3592 alpha+bet : -6.8198 Fermi energy: -1.2522330275 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1003 2.00000 2 -24.0991 2.00000 3 -24.0979 2.00000 4 -24.0967 2.00000 5 -20.5889 2.00000 6 -20.5802 2.00000 7 -20.4065 2.00000 8 -20.3666 2.00000 9 -20.2946 2.00000 10 -20.2640 2.00000 11 -20.1669 2.00000 12 -20.1641 2.00000 13 -20.1369 2.00000 14 -20.1352 2.00000 15 -20.1173 2.00000 16 -20.1103 2.00000 17 -20.0556 2.00000 18 -20.0517 2.00000 19 -20.0361 2.00000 20 -19.9955 2.00000 21 -19.9928 2.00000 22 -19.9666 2.00000 23 -19.9660 2.00000 24 -19.9239 2.00000 25 -19.9078 2.00000 26 -19.9043 2.00000 27 -19.8214 2.00000 28 -19.8091 2.00000 29 -19.7857 2.00000 30 -19.7830 2.00000 31 -19.7724 2.00000 32 -19.7612 2.00000 33 -19.7050 2.00000 34 -19.6931 2.00000 35 -19.6917 2.00000 36 -19.6904 2.00000 37 -19.6436 2.00000 38 -19.6258 2.00000 39 -19.6148 2.00000 40 -19.5950 2.00000 41 -10.0093 2.00000 42 -9.9739 2.00000 43 -9.9510 2.00000 44 -9.9136 2.00000 45 -8.7470 2.00000 46 -8.7353 2.00000 47 -8.6078 2.00000 48 -8.5814 2.00000 49 -8.5701 2.00000 50 -8.5636 2.00000 51 -8.5149 2.00000 52 -8.4974 2.00000 53 -8.4018 2.00000 54 -8.3888 2.00000 55 -8.3553 2.00000 56 -8.3116 2.00000 57 -8.2826 2.00000 58 -8.2659 2.00000 59 -8.2034 2.00000 60 -8.1523 2.00000 61 -8.0058 2.00000 62 -7.9991 2.00000 63 -7.9893 2.00000 64 -7.9372 2.00000 65 -7.8555 2.00000 66 -7.8389 2.00000 67 -7.8255 2.00000 68 -7.8112 2.00000 69 -7.2299 2.00000 70 -7.2165 2.00000 71 -7.1791 2.00000 72 -7.1787 2.00000 73 -7.0139 2.00000 74 -6.9449 2.00000 75 -6.8008 2.00000 76 -6.7024 2.00000 77 -6.5831 2.00000 78 -6.5538 2.00000 79 -6.4406 2.00000 80 -6.4347 2.00000 81 -5.9529 2.00000 82 -5.9524 2.00000 83 -5.9021 2.00000 84 -5.8827 2.00000 85 -5.4475 2.00000 86 -5.4306 2.00000 87 -5.2723 2.00000 88 -5.2473 2.00000 89 -5.0654 2.00000 90 -5.0591 2.00000 91 -4.8851 2.00000 92 -4.8107 2.00000 93 -4.7887 2.00000 94 -4.7760 2.00000 95 -4.7272 2.00000 96 -4.7132 2.00000 97 -4.6437 2.00000 98 -4.6341 2.00000 99 -4.5918 2.00000 100 -4.4677 2.00000 101 -4.4609 2.00000 102 -4.4248 2.00000 103 -4.3257 2.00000 104 -4.3006 2.00000 105 -3.8566 2.00000 106 -3.8117 2.00000 107 -3.7777 2.00000 108 -3.7734 2.00000 109 -3.7568 2.00000 110 -3.7163 2.00000 111 -3.7035 2.00000 112 -3.7005 2.00000 113 -3.6098 2.00000 114 -3.5879 2.00000 115 -3.5392 2.00000 116 -3.4836 2.00000 117 -3.4310 2.00000 118 -3.4139 2.00000 119 -3.4087 2.00000 120 -3.3985 2.00000 121 -3.3697 2.00000 122 -3.3669 2.00000 123 -3.3495 2.00000 124 -3.3453 2.00000 125 -3.0691 2.00000 126 -3.0604 2.00000 127 -3.0601 2.00000 128 -3.0588 2.00000 129 -2.8106 2.00000 130 -2.8082 2.00000 131 -2.4263 2.00000 132 -2.4182 2.00000 133 -2.3881 2.00000 134 -2.3690 2.00000 135 -2.3575 2.00000 136 -2.3381 2.00000 137 -2.2453 2.00000 138 -2.2087 2.00000 139 -2.1754 2.00000 140 -2.1709 2.00000 141 -2.1472 2.00000 142 -2.0639 2.00000 143 -2.0524 2.00000 144 -1.9923 2.00000 145 -1.8151 2.00000 146 -1.8076 2.00000 147 -1.7975 2.00000 148 -1.7774 2.00000 149 -1.7480 2.00000 150 -1.7427 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3.22364 20.19037 -0.010533 -0.000334 -0.006619 10.85153 3.22364 15.59903 0.010533 -0.000334 0.006619 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5586031800 eV energy without entropy= -511.5586031800 energy(sigma->0) = -511.55860318 d Force = 0.3631934E-03[ 0.356E-04, 0.691E-03] d Energy = 0.2968578E-03 0.663E-04 d Force =-0.2906184E+01[-0.291E+01,-0.290E+01] d Ewald =-0.3109895E+01 0.204E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1255342E-02 (-0.1027856E-01) number of electron 320.0000011 magnetization augmentation part 24.5071907 magnetization free energy = -0.505731606506E+03 energy without entropy= -0.505731606506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.5359228E-04 (-0.2338884E-03) number of electron 320.0000011 magnetization augmentation part 24.5132255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9363 0.9363 free energy = -0.505731552914E+03 energy without entropy= -0.505731552914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4090407E-04 (-0.8467719E-05) number of electron 320.0000011 magnetization augmentation part 24.5136771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 1.1149 1.6490 free energy = -0.505731512010E+03 energy without entropy= -0.505731512010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.9406660E-05 (-0.4090111E-05) number of electron 320.0000011 magnetization augmentation part 24.5136771 magnetization free energy = -0.505731502603E+03 energy without entropy= -0.505731502603E+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 -38.9488 2 -38.9488 3 -39.2616 4 -39.2616 5 -95.7212 6 -95.7212 7 -95.7212 8 -95.7212 9 -75.3934 10 -75.3934 11 -75.3934 12 -75.3934 13 -75.3224 14 -75.3224 15 -75.3224 16 -75.3224 17 -75.3158 18 -75.3158 19 -75.3158 20 -75.3158 21 -75.3675 22 -75.3675 23 -75.3675 24 -75.3675 25 -75.2490 26 -75.2490 27 -75.2490 28 -75.2490 29 -75.0885 30 -75.0885 31 -75.0885 32 -75.0885 33 -75.3270 34 -75.3270 35 -75.3270 36 -75.3270 37 -75.6835 38 -75.6835 39 -75.6835 40 -75.6835 41 -75.3409 42 -75.3409 43 -75.3409 44 -75.3409 45 -75.4300 46 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5598364093 eV energy without entropy= -511.5598364093 energy(sigma->0) = -511.55983641 d Force = 0.9813014E-03[ 0.746E-03, 0.122E-02] d Energy = 0.1233229E-02-0.252E-03 d Force = 0.2243954E+01[ 0.224E+01, 0.224E+01] d Ewald = 0.3190810E+01-0.947E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001233 1 .order -0.001239 -0.001472 -0.001005 (g-gl).g = 0.472E-02 g.g = 0.481E-02 gl.gl = 0.360E-02 g(Force) = 0.421E-02 g(Stress)= 0.599E-03 ortho = 0.880E-04 gamma = 1.31095 trial = 0.29908 opt step = 0.94222 (harmonic = 0.94222) maximal distance =0.00303992 next E = -511.560922 (d E = -0.00232) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3971219E-02 (-0.4755547E-01) number of electron 320.0000011 magnetization augmentation part 24.4983515 magnetization free energy = -0.505727540791E+03 energy without entropy= -0.505727540791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2049994E-03 (-0.1089771E-02) number of electron 320.0000011 magnetization augmentation part 24.5116749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9476 0.9476 free energy = -0.505727335791E+03 energy without entropy= -0.505727335791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1799666E-03 (-0.3722336E-04) number of electron 320.0000011 magnetization augmentation part 24.5125244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 1.0920 1.6845 free energy = -0.505727155825E+03 energy without entropy= -0.505727155825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4330468E-04 (-0.1866080E-04) number of electron 320.0000011 magnetization augmentation part 24.5105634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 2.1609 0.9106 0.9106 free energy = -0.505727112520E+03 energy without entropy= -0.505727112520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3170186E-05 (-0.3201795E-05) number of electron 320.0000011 magnetization augmentation part 24.5105634 magnetization free energy = -0.505727115690E+03 energy without entropy= -0.505727115690E+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 -38.9408 2 -38.9408 3 -39.2552 4 -39.2552 5 -95.7234 6 -95.7234 7 -95.7234 8 -95.7234 9 -75.3907 10 -75.3907 11 -75.3907 12 -75.3907 13 -75.3229 14 -75.3229 15 -75.3229 16 -75.3229 17 -75.3133 18 -75.3133 19 -75.3133 20 -75.3133 21 -75.3753 22 -75.3753 23 -75.3753 24 -75.3753 25 -75.2433 26 -75.2433 27 -75.2433 28 -75.2433 29 -75.0838 30 -75.0838 31 -75.0838 32 -75.0838 33 -75.3235 34 -75.3235 35 -75.3235 36 -75.3235 37 -75.6784 38 -75.6784 39 -75.6784 40 -75.6784 41 -75.3343 42 -75.3343 43 -75.3343 44 -75.3343 45 -75.4284 46 -75.4284 47 -75.4284 48 -75.4284 49 -38.8333 50 -38.8333 51 -38.8333 52 -38.8333 53 -38.7765 54 -38.7765 55 -38.7765 56 -38.7765 57 -38.5743 58 -38.5743 59 -38.5743 60 -38.5743 61 -38.7216 62 -38.7216 63 -38.7216 64 -38.7216 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0.395E+02 0.369E+02 -.553E+01 -.459E+02 -.415E+02 0.510E+00 0.641E+01 0.460E+01 0.611E-04 -.183E-03 -.192E-03 ----------------------------------------------------------------------------------------------- 0.363E-10 -.277E-10 0.172E-10 -.178E-12 -.128E-12 -.149E-12 0.199E-13 0.178E-14 -.711E-14 -.566E-11 0.909E-11 0.397E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 -1.88936 -0.00000 11.94990 0.000000 0.000000 -0.000000 4.02923 3.15905 5.95710 -0.000000 -0.003317 0.000000 7.11379 0.43162 17.88915 0.000000 0.003317 -0.000000 8.18609 3.20726 2.91345 0.010371 0.031443 -0.018262 9.82020 3.20726 8.96505 -0.010371 0.031443 0.018262 2.95693 0.38341 20.93279 -0.010371 -0.031443 0.018262 1.32282 0.38341 14.88120 0.010371 -0.031443 -0.018262 2.20660 0.68224 3.24184 0.036634 -0.047436 -0.017077 5.85187 0.68224 8.67236 -0.036634 -0.047436 0.017077 8.93642 2.90844 20.60440 -0.036634 0.047436 0.017077 5.29115 2.90844 15.17389 0.036634 0.047436 -0.017077 9.21523 3.16314 3.98006 -0.042200 -0.000624 -0.057559 8.79107 3.16314 7.89843 0.042200 -0.000624 0.057559 1.92780 0.42754 19.86618 0.042200 0.000624 0.057559 2.35195 0.42754 15.94781 -0.042200 0.000624 -0.057559 8.82188 3.52678 1.58963 -0.034716 -0.035902 0.083859 9.18441 3.52678 10.28886 0.034716 -0.035902 -0.083859 2.32114 0.06390 22.25661 0.034716 0.035902 -0.083859 1.95861 0.06390 13.55738 -0.034716 0.035902 0.083859 7.50063 1.88347 2.79715 0.043170 0.050559 0.002001 10.50567 1.88347 9.08134 -0.043170 0.050559 -0.002001 3.64239 1.70721 21.04909 -0.043170 -0.050559 -0.002001 0.63735 1.70721 14.76490 0.043170 -0.050559 0.002001 10.67234 1.58546 1.06660 -0.005915 -0.011197 -0.024384 7.33395 1.58546 10.81189 0.005915 -0.011197 0.024384 0.47068 2.00522 22.77964 0.005915 0.011197 0.024384 3.80907 2.00522 13.03435 -0.005915 0.011197 -0.024384 5.06500 2.35623 1.63717 -0.020299 0.024459 -0.000662 2.99347 2.35623 10.27702 0.020299 0.024459 0.000662 6.07802 1.23445 22.20907 0.020299 -0.024459 0.000662 8.14955 1.23445 13.56922 -0.020299 -0.024459 -0.000662 7.97981 0.39043 0.47624 0.027210 0.041578 0.069518 0.07866 0.39043 11.43796 -0.027210 0.041578 -0.069518 3.16321 3.20025 23.37000 -0.027210 -0.041578 -0.069518 11.06436 3.20025 12.40829 0.027210 -0.041578 0.069518 7.70105 1.06824 6.67130 -0.002864 -0.028938 -0.015981 10.30524 1.06824 5.20720 0.002864 -0.028938 0.015981 3.44197 2.52243 17.17495 0.002864 0.028938 0.015981 0.83778 2.52243 18.63904 -0.002864 0.028938 -0.015981 2.72629 1.76210 6.73020 0.015720 0.004099 0.005801 5.33218 1.76210 5.18400 -0.015720 0.004099 -0.005801 8.41673 1.82858 17.11604 -0.015720 -0.004099 -0.005801 5.81084 1.82858 18.66225 0.015720 -0.004099 0.005801 12.79579 3.17055 4.23676 0.009069 0.004680 -0.012174 5.21050 3.17055 7.64174 -0.009069 0.004680 0.012174 -1.65277 0.42013 19.60948 -0.009069 -0.004680 0.012174 5.93252 0.42013 16.20451 0.009069 -0.004680 -0.012174 11.19880 1.35200 1.86751 -0.001346 0.004900 -0.001554 6.80749 1.35200 10.01099 0.001346 0.004900 0.001554 -0.05578 2.23868 21.97874 0.001346 -0.004900 0.001554 4.33553 2.23868 13.83526 -0.001346 -0.004900 -0.001554 10.06215 2.32868 1.29544 -0.004365 0.005216 -0.011474 7.94414 2.32868 10.58305 0.004365 0.005216 0.011474 1.08087 1.26200 22.55080 0.004365 -0.005216 0.011474 3.19888 1.26200 13.26319 -0.004365 -0.005216 -0.011474 4.57527 1.49885 1.57362 -0.014913 0.000864 -0.005991 3.48320 1.49885 10.34058 0.014913 0.000864 0.005991 6.56775 2.09183 22.27262 0.014913 -0.000864 0.005991 7.65982 2.09183 13.50567 -0.014913 -0.000864 -0.005991 5.88664 2.17129 2.14881 -0.019819 -0.001641 0.001387 2.17183 2.17129 9.76538 0.019819 -0.001641 -0.001387 5.25638 1.41938 21.69743 0.019819 0.001641 -0.001387 8.97119 1.41938 14.08086 -0.019819 0.001641 0.001387 7.71551 0.98104 1.21653 0.008781 -0.027386 -0.039478 0.34295 0.98104 10.69766 -0.008781 -0.027386 0.039478 3.42751 2.60964 22.62971 -0.008781 0.027386 0.039478 10.80007 2.60964 13.14858 0.008781 0.027386 -0.039478 3.43643 0.23960 23.78146 -0.054630 0.006241 -0.045506 0.84332 0.23960 12.03253 0.054630 0.006241 0.045506 7.70659 3.35108 0.06478 0.054630 -0.006241 0.045506 10.29970 3.35108 11.81372 -0.054630 -0.006241 -0.045506 7.08522 0.71837 7.36495 0.004368 -0.008437 0.022646 0.97325 0.71837 4.54925 -0.004368 -0.008437 -0.022646 4.05780 2.87230 16.48130 -0.004368 0.008437 -0.022646 10.16977 2.87230 19.29699 0.004368 0.008437 0.022646 8.12920 1.86096 7.10027 -0.000681 0.003496 0.005013 9.87709 1.86096 4.77823 0.000681 0.003496 -0.005013 3.01382 1.72972 16.74597 0.000681 -0.003496 -0.005013 1.26593 1.72972 19.06802 -0.000681 -0.003496 0.005013 3.06865 0.95656 7.19223 -0.022357 0.019224 -0.005863 4.98982 0.95656 4.72197 0.022357 0.019224 0.005863 8.07437 2.63411 16.65401 0.022357 -0.019224 0.005863 6.15320 2.63411 19.12428 -0.022357 -0.019224 -0.005863 1.85707 1.53658 6.32808 -0.041577 -0.007878 -0.046399 6.20139 1.53658 5.58612 0.041577 -0.007878 0.046399 9.28595 2.05410 17.51816 0.041577 0.007878 0.046399 4.94163 2.05410 18.26013 -0.041577 0.007878 -0.046399 2.72417 2.34931 3.74400 0.005943 0.002462 -0.015470 5.33430 2.34931 8.17019 -0.005943 0.002462 0.015470 8.41885 1.24137 20.10224 -0.005943 -0.002462 0.015470 5.80872 1.24137 15.67605 0.005943 -0.002462 -0.015470 7.75994 0.36667 3.66254 0.008728 -0.003064 0.005482 0.29853 0.36667 8.25166 -0.008728 -0.003064 -0.005482 3.38309 3.22400 20.18370 -0.008728 0.003064 -0.005482 10.84449 3.22400 15.59459 0.008728 0.003064 0.005482 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5610236903 eV energy without entropy= -511.5610236903 energy(sigma->0) = -511.56102369 d Force = 0.6452832E-03[-0.313E-03, 0.160E-02] d Energy = 0.1187281E-02-0.542E-03 d Force = 0.4818096E+01[ 0.481E+01, 0.482E+01] d Ewald = 0.6856167E+01-0.204E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.9845138E-03 (-0.2675028E-02) number of electron 320.0000011 magnetization augmentation part 24.5071415 magnetization free energy = -0.505726128006E+03 energy without entropy= -0.505726128006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5896014E-04 (-0.5821879E-04) number of electron 320.0000011 magnetization augmentation part 24.5115589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 1.3076 free energy = -0.505726069046E+03 energy without entropy= -0.505726069046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.8923565E-05 (-0.4253317E-05) number of electron 320.0000011 magnetization augmentation part 24.5115589 magnetization free energy = -0.505726060123E+03 energy without entropy= -0.505726060123E+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 -38.9382 2 -38.9382 3 -39.2527 4 -39.2527 5 -95.7198 6 -95.7198 7 -95.7198 8 -95.7198 9 -75.3887 10 -75.3887 11 -75.3887 12 -75.3887 13 -75.3205 14 -75.3205 15 -75.3205 16 -75.3205 17 -75.3130 18 -75.3130 19 -75.3130 20 -75.3130 21 -75.3734 22 -75.3734 23 -75.3734 24 -75.3734 25 -75.2428 26 -75.2428 27 -75.2428 28 -75.2428 29 -75.0835 30 -75.0835 31 -75.0835 32 -75.0835 33 -75.3232 34 -75.3232 35 -75.3232 36 -75.3232 37 -75.6784 38 -75.6784 39 -75.6784 40 -75.6784 41 -75.3331 42 -75.3331 43 -75.3331 44 -75.3331 45 -75.4280 46 -75.4280 47 -75.4280 48 -75.4280 49 -38.8319 50 -38.8319 51 -38.8319 52 -38.8319 53 -38.7752 54 -38.7752 55 -38.7752 56 -38.7752 57 -38.5726 58 -38.5726 59 -38.5726 60 -38.5726 61 -38.7209 62 -38.7209 63 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19.12270 -0.021520 -0.018334 -0.005670 1.85650 1.53656 6.32686 -0.040333 -0.007159 -0.045985 6.20078 1.53656 5.58638 0.040333 -0.007159 0.045985 9.28490 2.05421 17.51746 0.040333 0.007159 0.045985 4.94061 2.05421 18.25793 -0.040333 0.007159 -0.045985 2.72389 2.34948 3.74333 0.005938 0.002205 -0.015085 5.33339 2.34948 8.16991 -0.005938 0.002205 0.015085 8.41750 1.24129 20.10099 -0.005938 -0.002205 0.015085 5.80801 1.24129 15.67440 0.005938 -0.002205 -0.015085 7.75900 0.36671 3.66239 0.008086 -0.000628 0.002959 0.29828 0.36671 8.25085 -0.008086 -0.000628 -0.002959 3.38240 3.22406 20.18193 -0.008086 0.000628 -0.002959 10.84312 3.22406 15.59346 0.008086 0.000628 0.002959 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5618335434 eV energy without entropy= -511.5618335434 energy(sigma->0) = -511.56183354 d Force = 0.6418319E-03[ 0.620E-03, 0.664E-03] d Energy = 0.8098531E-03-0.168E-03 d Force = 0.1979650E+00[ 0.198E+00, 0.198E+00] d Ewald = 0.9959585E+00-0.798E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000810 1 .order -0.000812 -0.000844 -0.000780 (g-gl).g = 0.101E-01 g.g = 0.102E-01 gl.gl = 0.481E-02 g(Force) = 0.952E-02 g(Stress)= 0.708E-03 ortho = 0.266E-03 gamma = 2.11109 trial = 0.07823 opt step = 0.31292 (harmonic = 1.04106) maximal distance =0.00283174 next E = -511.566637 (d E = -0.00561) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2840161E-02 (-0.2406871E-01) number of electron 320.0000011 magnetization augmentation part 24.4999625 magnetization free energy = -0.505723228885E+03 energy without entropy= -0.505723228885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5757715E-03 (-0.5149596E-03) number of electron 320.0000011 magnetization augmentation part 24.5128570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 1.3513 free energy = -0.505722653114E+03 energy without entropy= -0.505722653114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.9551820E-04 (-0.4185251E-04) number of electron 320.0000011 magnetization augmentation part 24.5163736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4090 1.0864 1.7317 free energy = -0.505722557596E+03 energy without entropy= -0.505722557596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1362511E-04 (-0.6766097E-05) number of electron 320.0000011 magnetization augmentation part 24.5142178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 2.2666 1.0161 1.0161 free energy = -0.505722543970E+03 energy without entropy= -0.505722543970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1436110E-05 (-0.9392284E-06) number of electron 320.0000011 magnetization augmentation part 24.5142178 magnetization free energy = -0.505722545407E+03 energy without entropy= -0.505722545407E+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 -38.9303 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-.355E-14 -.115E-13 -.342E-12 -.387E-11 0.283E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 -1.88809 -0.00000 11.94595 -0.000000 0.000000 -0.000000 4.02686 3.15889 5.95518 -0.000000 -0.003268 0.000000 7.10967 0.43214 17.88334 0.000000 0.003268 -0.000000 8.18163 3.20748 2.91240 0.004468 0.026678 0.002486 9.81389 3.20748 8.96238 -0.004468 0.026678 -0.002486 2.95490 0.38355 20.92613 -0.004468 -0.026678 -0.002486 1.32264 0.38355 14.87615 0.004468 -0.026678 0.002486 2.20515 0.68130 3.24023 0.015379 -0.020293 -0.011873 5.84857 0.68130 8.67014 -0.015379 -0.020293 0.011873 8.93138 2.90973 20.59830 -0.015379 0.020293 0.011873 5.28796 2.90973 15.16839 0.015379 0.020293 -0.011873 9.21027 3.16401 3.97904 -0.027552 -0.004842 -0.049198 8.78525 3.16401 7.89575 0.027552 -0.004842 0.049198 1.92626 0.42703 19.85949 0.027552 0.004842 0.049198 2.35128 0.42703 15.94278 -0.027552 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-0.006285 -0.002007 0.014046 5.80589 1.24105 15.66945 0.006285 -0.002007 -0.014046 7.75620 0.36682 3.66193 0.006373 0.006328 -0.004664 0.29752 0.36682 8.24844 -0.006373 0.006328 0.004664 3.38033 3.22421 20.17660 -0.006373 -0.006328 0.004664 10.83901 3.22421 15.59009 0.006373 -0.006328 -0.004664 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5639207937 eV energy without entropy= -511.5639207937 energy(sigma->0) = -511.56392079 d Force = 0.1677657E-02[ 0.150E-02, 0.186E-02] d Energy = 0.2087250E-02-0.410E-03 d Force = 0.5938656E+00[ 0.594E+00, 0.594E+00] d Ewald = 0.2989299E+01-0.240E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5911848E-02 (-0.9641928E-01) number of electron 320.0000010 magnetization augmentation part 24.4902379 magnetization free energy = -0.505716632122E+03 energy without entropy= -0.505716632122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2234308E-02 (-0.2090167E-02) number of electron 320.0000010 magnetization augmentation part 24.5161416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3377 1.3377 free energy = -0.505714397815E+03 energy without entropy= -0.505714397815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3706115E-03 (-0.1591097E-03) number of electron 320.0000010 magnetization augmentation part 24.5229128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 1.0836 1.7318 free energy = -0.505714027203E+03 energy without entropy= -0.505714027203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5670060E-04 (-0.2629405E-04) number of electron 320.0000010 magnetization augmentation part 24.5187431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 2.2639 1.0156 1.0156 free energy = -0.505713970503E+03 energy without entropy= -0.505713970503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.2606605E-05 (-0.3928236E-05) number of electron 320.0000010 magnetization augmentation part 24.5187431 magnetization free energy = -0.505713973109E+03 energy without entropy= -0.505713973109E+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 -38.9147 2 -38.9147 3 -39.2290 4 -39.2290 5 -95.7095 6 -95.7095 7 -95.7095 8 -95.7095 9 -75.3777 10 -75.3777 11 -75.3777 12 -75.3777 13 -75.3075 14 -75.3075 15 -75.3075 16 -75.3075 17 -75.3155 18 -75.3155 19 -75.3155 20 -75.3155 21 -75.3614 22 -75.3614 23 -75.3614 24 -75.3614 25 -75.2324 26 -75.2324 27 -75.2324 28 -75.2324 29 -75.0734 30 -75.0734 31 -75.0734 32 -75.0734 33 -75.3156 34 -75.3156 35 -75.3156 36 -75.3156 37 -75.6659 38 -75.6659 39 -75.6659 40 -75.6659 41 -75.3108 42 -75.3108 43 -75.3108 44 -75.3108 45 -75.4207 46 -75.4206 47 -75.4207 48 -75.4206 49 -38.8224 50 -38.8224 51 -38.8224 52 -38.8224 53 -38.7667 54 -38.7667 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0.555E+01 -.462E+02 0.414E+02 -.512E+00 0.644E+01 -.459E+01 -.216E-03 -.215E-03 0.939E-03 0.503E+01 0.397E+02 0.368E+02 -.555E+01 -.462E+02 -.414E+02 0.512E+00 0.644E+01 0.459E+01 0.216E-03 -.215E-03 -.939E-03 ----------------------------------------------------------------------------------------------- 0.729E-10 0.155E-10 0.674E-10 0.256E-12 -.128E-12 0.497E-13 -.966E-14 -.151E-13 0.115E-13 0.760E-12 -.108E-11 -.685E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.88618 -0.00000 11.94003 -0.000000 0.000000 0.000000 4.02329 3.15865 5.95231 -0.000000 -0.002963 0.000000 7.10350 0.43292 17.87464 0.000000 0.002963 -0.000000 8.17494 3.20781 2.91083 -0.004581 0.019141 0.033533 9.80442 3.20781 8.95839 0.004581 0.019141 -0.033533 2.95185 0.38376 20.91612 0.004581 -0.019141 -0.033533 1.32238 0.38376 14.86857 -0.004581 -0.019141 0.033533 2.20297 0.67990 3.23782 -0.015011 0.019479 -0.004537 5.84362 0.67990 8.66680 0.015011 0.019479 0.004537 8.92382 2.91167 20.58914 0.015011 -0.019479 0.004537 5.28318 2.91167 15.16015 -0.015011 -0.019479 -0.004537 9.20283 3.16531 3.97749 -0.006933 -0.011106 -0.038001 8.77653 3.16531 7.89173 0.006933 -0.011106 0.038001 1.92396 0.42626 19.84946 0.006933 0.011106 0.038001 2.35026 0.42626 15.93523 -0.006933 0.011106 -0.038001 8.80899 3.52842 1.58829 0.002536 -0.036317 0.010621 9.17037 3.52842 10.28094 -0.002536 -0.036317 -0.010621 2.31780 0.06315 22.23867 -0.002536 0.036317 -0.010621 1.95642 0.06315 13.54602 0.002536 0.036317 0.010621 7.48969 1.88514 2.79630 0.033857 0.001715 -0.015225 10.48967 1.88514 9.07292 -0.033857 0.001715 0.015225 3.63710 1.70642 21.03066 -0.033857 -0.001715 0.015225 0.63712 1.70642 14.75403 0.033857 -0.001715 -0.015225 10.65476 1.58541 1.06384 0.003309 -0.012590 -0.024930 7.32460 1.58541 10.80538 -0.003309 -0.012590 0.024930 0.47203 2.00616 22.76312 -0.003309 0.012590 0.024930 3.80220 2.00616 13.02158 0.003309 0.012590 -0.024930 5.05244 2.35812 1.63715 -0.036292 0.020059 -0.009367 2.99415 2.35812 10.26748 0.036292 0.020059 0.009367 6.07435 1.23345 22.18981 0.036292 -0.020059 0.009367 8.13265 1.23345 13.55948 -0.036292 -0.020059 -0.009367 7.96650 0.39089 0.47598 -0.000605 0.001459 -0.009683 0.08009 0.39089 11.42865 0.000605 0.001459 0.009683 3.16029 3.20068 23.35098 0.000605 -0.001459 0.009683 11.04670 3.20068 12.39831 -0.000605 -0.001459 -0.009683 7.68632 1.06740 6.66577 0.007163 -0.029982 0.021186 10.29304 1.06740 5.20346 -0.007163 -0.029982 -0.021186 3.44048 2.52416 17.16119 -0.007163 0.029982 -0.021186 0.83375 2.52416 18.62350 0.007163 0.029982 0.021186 2.71924 1.76372 6.72086 0.002437 -0.003144 0.014904 5.32735 1.76372 5.18377 -0.002437 -0.003144 -0.014904 8.40755 1.82784 17.10610 -0.002437 0.003144 -0.014904 5.79945 1.82784 18.64319 0.002437 0.003144 0.014904 12.77892 3.17059 4.23238 0.005157 -0.015126 -0.007043 5.20044 3.17059 7.63684 -0.005157 -0.015126 0.007043 -1.65213 0.42098 19.59458 -0.005157 0.015126 0.007043 5.92635 0.42098 16.19012 0.005157 0.015126 -0.007043 11.18230 1.35146 1.86409 -0.012913 0.020498 -0.000087 6.79706 1.35146 10.00513 0.012913 0.020498 0.000087 -0.05551 2.24010 21.96287 0.012913 -0.020498 0.000087 4.32974 2.24010 13.82183 -0.012913 -0.020498 -0.000087 10.04471 2.32980 1.28977 0.009916 -0.000341 0.003556 7.93465 2.32980 10.57945 -0.009916 -0.000341 -0.003556 1.08209 1.26177 22.53718 -0.009916 0.000341 -0.003556 3.19214 1.26177 13.24751 0.009916 0.000341 0.003556 4.56301 1.50016 1.56979 0.010300 0.019861 0.004729 3.48358 1.50016 10.33484 -0.010300 0.019861 -0.004729 6.56378 2.09141 22.25717 -0.010300 -0.019861 -0.004729 7.64321 2.09141 13.49212 0.010300 -0.019861 0.004729 5.87483 2.17399 2.14715 -0.015007 -0.018572 0.012916 2.17176 2.17399 9.75748 0.015007 -0.018572 -0.012916 5.25197 1.41758 21.67981 0.015007 0.018572 -0.012916 8.95503 1.41758 14.06948 -0.015007 0.018572 0.012916 7.70376 0.98162 1.21477 -0.012013 0.008811 0.008710 0.34283 0.98162 10.68986 0.012013 0.008811 -0.008710 3.42303 2.60995 22.61219 0.012013 -0.008811 -0.008710 10.78397 2.60995 13.13710 -0.012013 -0.008811 0.008710 3.42956 0.24312 23.75875 -0.019813 0.012017 -0.014239 0.84467 0.24312 12.02595 0.019813 0.012017 0.014239 7.69724 3.34845 0.06821 0.019813 -0.012017 0.014239 10.28212 3.34845 11.80101 -0.019813 -0.012017 -0.014239 7.07581 0.71448 7.36423 0.021503 0.015109 -0.007813 0.97078 0.71448 4.54039 -0.021503 0.015109 0.007813 4.05099 2.87709 16.46273 -0.021503 -0.015109 0.007813 10.15601 2.87709 19.28656 0.021503 -0.015109 -0.007813 8.11822 1.85952 7.09345 -0.023233 -0.007165 -0.000063 9.86114 1.85952 4.77577 0.023233 -0.007165 0.000063 3.00857 1.73205 16.73351 0.023233 0.007165 0.000063 1.26566 1.73205 19.05119 -0.023233 0.007165 -0.000063 3.05959 0.95971 7.18623 -0.016172 0.012661 -0.005600 4.98700 0.95971 4.71840 0.016172 0.012661 0.005600 8.06720 2.63186 16.64073 0.016172 -0.012661 0.005600 6.13980 2.63186 19.10856 -0.016172 -0.012661 -0.005600 1.85129 1.53639 6.31586 -0.037005 -0.003067 -0.046362 6.19530 1.53639 5.58877 0.037005 -0.003067 0.046362 9.27550 2.05518 17.51110 0.037005 0.003067 0.046362 4.93150 2.05518 18.23819 -0.037005 0.003067 -0.046362 2.72144 2.35100 3.73723 0.006844 0.001529 -0.011860 5.32515 2.35100 8.16740 -0.006844 0.001529 0.011860 8.40535 1.24057 20.08973 -0.006844 -0.001529 0.011860 5.80165 1.24057 15.65956 0.006844 -0.001529 -0.011860 7.75059 0.36704 3.66101 0.002852 0.020336 -0.019711 0.29600 0.36704 8.24361 -0.002852 0.020336 0.019711 3.37620 3.22452 20.16594 -0.002852 -0.020336 0.019711 10.83080 3.22452 15.58334 0.002852 -0.020336 -0.019711 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5665775405 eV energy without entropy= -511.5665775405 energy(sigma->0) = -511.56657754 d Force = 0.2231703E-02[ 0.147E-02, 0.299E-02] d Energy = 0.2656747E-02-0.425E-03 d Force = 0.1188194E+01[ 0.119E+01, 0.119E+01] d Ewald = 0.5985280E+01-0.480E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1268217E-01 (-0.3858019E+00) number of electron 320.0000006 magnetization augmentation part 24.4705672 magnetization free energy = -0.505701288337E+03 energy without entropy= -0.505701288337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.9034593E-02 (-0.8452501E-02) number of electron 320.0000006 magnetization augmentation part 24.5227129 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3339 1.3339 free energy = -0.505692253745E+03 energy without entropy= -0.505692253745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1478552E-02 (-0.6309881E-03) number of electron 320.0000006 magnetization augmentation part 24.5359446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 1.0824 1.7408 free energy = -0.505690775193E+03 energy without entropy= -0.505690775193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2336774E-03 (-0.1062620E-03) number of electron 320.0000006 magnetization augmentation part 24.5276642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4291 2.2576 1.0148 1.0148 free energy = -0.505690541515E+03 energy without entropy= -0.505690541515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4596008E-05 (-0.1572114E-04) number of electron 320.0000006 magnetization augmentation part 24.5288234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 2.0953 0.9502 0.9502 1.1235 free energy = -0.505690546111E+03 energy without entropy= -0.505690546111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.6606497E-06 (-0.1390095E-05) number of electron 320.0000006 magnetization augmentation part 24.5288234 magnetization free energy = -0.505690545450E+03 energy without entropy= -0.505690545450E+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 -38.8840 2 -38.8840 3 -39.1973 4 -39.1973 5 -95.6927 6 -95.6927 7 -95.6927 8 -95.6927 9 -75.3613 10 -75.3613 11 -75.3613 12 -75.3613 13 -75.2876 14 -75.2876 15 -75.2876 16 -75.2876 17 -75.3169 18 -75.3169 19 -75.3169 20 -75.3169 21 -75.3445 22 -75.3445 23 -75.3445 24 -75.3445 25 -75.2191 26 -75.2191 27 -75.2191 28 -75.2191 29 -75.0608 30 -75.0608 31 -75.0608 32 -75.0608 33 -75.3061 34 -75.3060 35 -75.3061 36 -75.3060 37 -75.6510 38 -75.6510 39 -75.6510 40 -75.6510 41 -75.2816 42 -75.2816 43 -75.2816 44 -75.2816 45 -75.4106 46 -75.4106 47 -75.4106 48 -75.4106 49 -38.8094 50 -38.8094 51 -38.8094 52 -38.8094 53 -38.7553 54 -38.7553 55 -38.7553 56 -38.7553 57 -38.5416 58 -38.5416 59 -38.5416 60 -38.5416 61 -38.7115 62 -38.7114 63 -38.7115 64 -38.7114 65 -38.9822 66 -38.9822 67 -38.9822 68 -38.9822 69 -38.9054 70 -38.9054 71 -38.9054 72 -38.9054 73 -39.0318 74 -39.0318 75 -39.0318 76 -39.0318 77 -38.8546 78 -38.8546 79 -38.8546 80 -38.8546 81 -38.7137 82 -38.7137 83 -38.7137 84 -38.7137 85 -38.8434 86 -38.8434 87 -38.8434 88 -38.8434 89 -38.9887 90 -38.9887 91 -38.9887 92 -38.9887 93 -38.9163 94 -38.9163 95 -38.9163 96 -38.9163 E-fermi : -1.2205 XC(G=0): -8.3834 alpha+bet : -6.8567 Fermi energy: -1.2204674105 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1093 2.00000 2 -24.1081 2.00000 3 -24.1068 2.00000 4 -24.1056 2.00000 5 -20.5557 2.00000 6 -20.5455 2.00000 7 -20.3786 2.00000 8 -20.3262 2.00000 9 -20.2790 2.00000 10 -20.2351 2.00000 11 -20.1569 2.00000 12 -20.1527 2.00000 13 -20.1245 2.00000 14 -20.1172 2.00000 15 -20.1037 2.00000 16 -20.0936 2.00000 17 -20.0357 2.00000 18 -20.0320 2.00000 19 -20.0116 2.00000 20 -19.9595 2.00000 21 -19.9566 2.00000 22 -19.9471 2.00000 23 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5.59195 0.031743 0.002522 0.046104 9.26296 2.05647 17.50262 0.031743 -0.002522 0.046104 4.91935 2.05647 18.21187 -0.031743 -0.002522 -0.046104 2.71818 2.35303 3.72911 0.008014 0.000708 -0.007468 5.31416 2.35303 8.16404 -0.008014 0.000708 0.007468 8.38915 1.23961 20.07471 -0.008014 -0.000708 0.007468 5.79316 1.23961 15.63978 0.008014 -0.000708 -0.007468 7.73938 0.36749 3.65918 -0.004232 0.048345 -0.049638 0.29296 0.36749 8.23396 0.004232 0.048345 0.049638 3.36795 3.22515 20.14463 0.004232 -0.048345 0.049638 10.81436 3.22515 15.56985 -0.004232 -0.048345 -0.049638 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5657063230 eV energy without entropy= -511.5657063230 energy(sigma->0) = -511.56570632 d Force =-0.8080921E-04[-0.310E-02, 0.294E-02] d Energy =-0.8712175E-03 0.790E-03 d Force = 0.2377690E+01[ 0.238E+01, 0.237E+01] d Ewald = 0.1199677E+02-0.962E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1905552E-01 (-0.1403192E+00) number of electron 320.0000009 magnetization augmentation part 24.5580619 magnetization free energy = -0.505709601635E+03 energy without entropy= -0.505709601635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.3276425E-02 (-0.2969401E-02) number of electron 320.0000009 magnetization augmentation part 24.5271158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3514 1.3514 free energy = -0.505706325210E+03 energy without entropy= -0.505706325210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5397424E-03 (-0.2439690E-03) number of electron 320.0000009 magnetization augmentation part 24.5183161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 1.0831 1.7110 free energy = -0.505705785468E+03 energy without entropy= -0.505705785468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.9002889E-04 (-0.3764626E-04) number of electron 320.0000009 magnetization augmentation part 24.5234832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 2.2780 1.0175 1.0175 free energy = -0.505705695439E+03 energy without entropy= -0.505705695439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4584082E-05 (-0.5825848E-05) number of electron 320.0000009 magnetization augmentation part 24.5234832 magnetization free energy = -0.505705690855E+03 energy without entropy= -0.505705690855E+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 -38.9050 2 -38.9050 3 -39.2147 4 -39.2147 5 -95.7005 6 -95.7005 7 -95.7005 8 -95.7005 9 -75.3700 10 -75.3700 11 -75.3700 12 -75.3700 13 -75.2974 14 -75.2974 15 -75.2974 16 -75.2974 17 -75.3151 18 -75.3151 19 -75.3151 20 -75.3151 21 -75.3541 22 -75.3541 23 -75.3541 24 -75.3541 25 -75.2287 26 -75.2287 27 -75.2287 28 -75.2287 29 -75.0700 30 -75.0700 31 -75.0700 32 -75.0700 33 -75.3139 34 -75.3139 35 -75.3139 36 -75.3139 37 -75.6595 38 -75.6595 39 -75.6595 40 -75.6595 41 -75.2978 42 -75.2978 43 -75.2978 44 -75.2978 45 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5672304805 eV energy without entropy= -511.5672304805 energy(sigma->0) = -511.56723048 d Force = 0.7272829E-03[-0.415E-03, 0.187E-02] d Energy = 0.1524158E-02-0.797E-03 d Force =-0.1445468E+01[-0.144E+01,-0.145E+01] d Ewald =-0.7245953E+01 0.580E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2625818E-02 (-0.4020920E-01) number of electron 320.0000008 magnetization augmentation part 24.5102628 magnetization free energy = -0.505703069621E+03 energy without entropy= -0.505703069621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1619506E-03 (-0.7931651E-03) number of electron 320.0000008 magnetization augmentation part 24.5210871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2259 1.2259 free energy = -0.505702907670E+03 energy without entropy= -0.505702907670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1562014E-03 (-0.3396478E-04) number of electron 320.0000008 magnetization augmentation part 24.5234846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 1.0956 1.7370 free energy = -0.505702751469E+03 energy without entropy= -0.505702751469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2721268E-04 (-0.1007965E-04) number of electron 320.0000008 magnetization augmentation part 24.5219327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 2.1833 1.0210 1.0210 free energy = -0.505702724256E+03 energy without entropy= -0.505702724256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1074768E-06 (-0.1382938E-05) number of electron 320.0000008 magnetization augmentation part 24.5219327 magnetization free energy = -0.505702724364E+03 energy without entropy= -0.505702724364E+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 -38.8930 2 -38.8930 3 -39.2118 4 -39.2118 5 -95.7001 6 -95.7001 7 -95.7001 8 -95.7001 9 -75.3701 10 -75.3701 11 -75.3701 12 -75.3701 13 -75.3032 14 -75.3032 15 -75.3032 16 -75.3032 17 -75.3072 18 -75.3072 19 -75.3072 20 -75.3072 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-0.000000 -0.000000 0.000000 -1.88360 -0.00000 11.93291 -0.000000 -0.000000 0.000000 4.01853 3.15867 5.94888 -0.000000 -0.005903 0.000000 7.09526 0.43407 17.86421 0.000000 0.005903 -0.000000 8.16585 3.20883 2.90976 -0.021762 0.015848 0.001696 9.79187 3.20883 8.95284 0.021762 0.015848 -0.001696 2.94794 0.38392 20.90333 0.021762 -0.015848 -0.001696 1.32192 0.38392 14.86025 -0.021762 -0.015848 0.001696 2.19950 0.67877 3.23481 -0.035086 0.046882 0.005523 5.83756 0.67877 8.66295 0.035086 0.046882 -0.005523 8.91429 2.91397 20.57828 0.035086 -0.046882 -0.005523 5.27623 2.91397 15.15014 -0.035086 -0.046882 0.005523 9.19303 3.16726 3.97534 0.028519 -0.015432 -0.000933 8.76469 3.16726 7.88726 -0.028519 -0.015432 0.000933 1.92076 0.42548 19.83775 -0.028519 0.015432 0.000933 2.34910 0.42548 15.92583 0.028519 0.015432 -0.000933 8.79892 3.52972 1.58696 0.014425 -0.037624 -0.006478 9.15881 3.52972 10.27564 -0.014425 -0.037624 0.006478 2.31487 0.06302 22.22613 -0.014425 0.037624 0.006478 1.95498 0.06302 13.53745 0.014425 0.037624 -0.006478 7.48127 1.88644 2.79550 0.022339 -0.025108 -0.018876 10.47645 1.88644 9.06711 -0.022339 -0.025108 0.018876 3.63252 1.70631 21.01759 -0.022339 0.025108 0.018876 0.63734 1.70631 14.74599 0.022339 0.025108 -0.018876 10.64071 1.58540 1.06134 0.007309 -0.005569 -0.014790 7.31702 1.58540 10.80127 -0.007309 -0.005569 0.014790 0.47308 2.00735 22.75176 -0.007309 0.005569 0.014790 3.79677 2.00735 13.01182 0.007309 0.005569 -0.014790 5.04169 2.36019 1.63708 -0.009377 0.022508 0.007566 2.99537 2.36019 10.26067 0.009377 0.022508 -0.007566 6.07210 1.23255 22.17601 0.009377 -0.022508 -0.007566 8.11842 1.23255 13.55242 -0.009377 -0.022508 0.007566 7.95560 0.39109 0.47519 -0.019897 0.007501 -0.014796 0.08146 0.39109 11.42256 0.019897 0.007501 0.014796 3.15819 3.20166 23.33790 0.019897 -0.007501 0.014796 11.03233 3.20166 12.39053 -0.019897 -0.007501 -0.014796 7.67460 1.06643 6.66232 0.035034 -0.018998 0.020463 10.28313 1.06643 5.20029 -0.035034 -0.018998 -0.020463 3.43919 2.52631 17.15078 -0.035034 0.018998 -0.020463 0.83066 2.52631 18.61281 0.035034 0.018998 0.020463 2.71350 1.76522 6.71401 -0.036841 -0.005496 0.003785 5.32356 1.76522 5.18375 0.036841 -0.005496 -0.003785 8.40029 1.82753 17.09908 0.036841 0.005496 -0.003785 5.79023 1.82753 18.62935 -0.036841 0.005496 0.003785 12.76544 3.17070 4.22909 0.000925 0.006502 -0.019003 5.19229 3.17070 7.63352 -0.000925 0.006502 0.019003 -1.65165 0.42205 19.58401 -0.000925 -0.006502 0.019003 5.92150 0.42205 16.17958 0.000925 -0.006502 -0.019003 11.16880 1.35156 1.86149 -0.021335 0.029875 -0.004497 6.78892 1.35156 10.00111 0.021335 0.029875 0.004497 -0.05501 2.24118 21.95160 0.021335 -0.029875 0.004497 4.32487 2.24118 13.81198 -0.021335 -0.029875 -0.004497 10.03088 2.33097 1.28542 0.021567 -0.008849 0.010318 7.92684 2.33097 10.57718 -0.021567 -0.008849 -0.010318 1.08291 1.26177 22.52767 -0.021567 0.008849 -0.010318 3.18695 1.26177 13.23591 0.021567 0.008849 0.010318 4.55341 1.50180 1.56694 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2.88100 19.27924 0.012509 -0.019180 -0.005893 8.10896 1.85842 7.08842 -0.037920 -0.012829 -0.002618 9.84876 1.85842 4.77419 0.037920 -0.012829 0.002618 3.00483 1.73433 16.72468 0.037920 0.012829 0.002618 1.26503 1.73433 19.03891 -0.037920 0.012829 -0.002618 3.05211 0.96252 7.18183 -0.010708 0.001321 -0.002563 4.98495 0.96252 4.71593 0.010708 0.001321 0.002563 8.06168 2.63022 16.63127 0.010708 -0.001321 0.002563 6.12884 2.63022 19.09716 -0.010708 -0.001321 -0.002563 1.84617 1.53642 6.30579 -0.005679 0.005762 -0.032104 6.19089 1.53642 5.59197 0.005679 0.005762 0.032104 9.26762 2.05632 17.50731 0.005679 -0.005762 0.032104 4.92290 2.05632 18.22112 -0.005679 -0.005762 -0.032104 2.71937 2.35269 3.73188 0.006964 -0.004072 -0.013081 5.31769 2.35269 8.16588 -0.006964 -0.004072 0.013081 8.39442 1.24005 20.08121 -0.006964 0.004072 0.013081 5.79610 1.24005 15.64722 0.006964 0.004072 -0.013081 7.74311 0.36780 3.65965 0.000406 0.009791 -0.018290 0.29396 0.36780 8.23811 -0.000406 0.009791 0.018290 3.37069 3.22494 20.15345 -0.000406 -0.009791 0.018290 10.81983 3.22494 15.57498 0.000406 -0.009791 -0.018290 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5690337955 eV energy without entropy= -511.5690337955 energy(sigma->0) = -511.56903380 d Force = 0.1832165E-02[ 0.134E-02, 0.232E-02] d Energy = 0.1803315E-02 0.288E-04 d Force = 0.2052459E+01[ 0.205E+01, 0.205E+01] d Ewald = 0.4021027E+01-0.197E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001803 1 .order -0.001845 -0.002352 -0.001338 (g-gl).g = 0.982E-02 g.g = 0.831E-02 gl.gl = 0.102E-01 g(Force) = 0.773E-02 g(Stress)= 0.578E-03 ortho = 0.244E-03 gamma = 0.96104 trial = 0.27519 opt step = 0.63848 (harmonic = 0.63848) maximal distance =0.00697315 next E = -511.569959 (d E = -0.00273) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4796856E-02 (-0.7029006E-01) number of electron 320.0000007 magnetization augmentation part 24.5054839 magnetization free energy = -0.505697927400E+03 energy without entropy= -0.505697927400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2664000E-03 (-0.1401498E-02) number of electron 320.0000007 magnetization augmentation part 24.5198450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2279 1.2279 free energy = -0.505697661000E+03 energy without entropy= -0.505697661000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2680779E-03 (-0.5881074E-04) number of electron 320.0000007 magnetization augmentation part 24.5229282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 1.0943 1.7517 free energy = -0.505697392923E+03 energy without entropy= -0.505697392923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.4603565E-04 (-0.1796351E-04) number of electron 320.0000007 magnetization augmentation part 24.5208606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 2.1995 1.0199 1.0199 free energy = -0.505697346887E+03 energy without entropy= -0.505697346887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.5806141E-06 (-0.2558835E-05) number of electron 320.0000007 magnetization augmentation part 24.5208606 magnetization free energy = -0.505697347468E+03 energy without entropy= -0.505697347468E+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 -38.8770 2 -38.8770 3 -39.2084 4 -39.2084 5 -95.6972 6 -95.6972 7 -95.6972 8 -95.6972 9 -75.3690 10 -75.3690 11 -75.3690 12 -75.3690 13 -75.3088 14 -75.3088 15 -75.3088 16 -75.3088 17 -75.2952 18 -75.2952 19 -75.2952 20 -75.2952 21 -75.3489 22 -75.3489 23 -75.3489 24 -75.3489 25 -75.2099 26 -75.2099 27 -75.2099 28 -75.2099 29 -75.0582 30 -75.0582 31 -75.0582 32 -75.0582 33 -75.2935 34 -75.2935 35 -75.2935 36 -75.2935 37 -75.6705 38 -75.6705 39 -75.6705 40 -75.6705 41 -75.2907 42 -75.2908 43 -75.2907 44 -75.2908 45 -75.4134 46 -75.4134 47 -75.4134 48 -75.4134 49 -38.8022 50 -38.8022 51 -38.8022 52 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(eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 464.75513 464.75513 464.75513 Ewald -3717.88488 -3146.19004 -3776.86512 -0.00001 0.00004 994.54701 Hartree 2553.38959 2795.31536 2563.10312 -0.00000 0.00001 399.06602 E(xc) -1474.62420 -1472.07701 -1475.01974 0.00004 0.00001 3.56648 Local -3346.20285 -4076.16725 -3315.89331 0.00041 -0.00003 -1236.18610 n-local -850.71632 -852.88260 -853.49415 -0.00143 0.00028 3.91055 augment 215.20914 209.99419 216.36922 -0.00036 0.00001 -10.11453 Kinetic 6164.36563 6086.09826 6185.99488 -0.00147 0.00015 -154.94718 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.10228 -7.92881 -8.25304 -0.00000 -0.00000 0.25524 ------------------------------------------------------------------------------------- Total 0.18896 0.91723 0.69699 0.00000 -0.00000 0.09749 in kB 0.35634 1.72969 1.31436 0.00000 -0.00000 0.18385 external pressure = 1.13 kB Pullay stress = 0.00 kB VOLUME 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0.399E+02 -.364E+02 0.558E+01 -.463E+02 0.410E+02 -.510E+00 0.644E+01 -.454E+01 -.160E-03 -.789E-04 -.167E-02 0.505E+01 0.399E+02 0.364E+02 -.558E+01 -.463E+02 -.410E+02 0.510E+00 0.644E+01 0.454E+01 0.160E-03 -.789E-04 0.167E-02 ----------------------------------------------------------------------------------------------- 0.315E-10 0.138E-10 0.126E-09 0.950E-13 -.348E-12 0.334E-12 0.168E-13 -.888E-14 -.178E-14 0.320E-11 -.199E-11 -.199E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.88220 -0.00000 11.92971 0.000000 -0.000000 0.000000 4.01597 3.15896 5.94735 -0.000000 -0.009754 0.000000 7.09085 0.43478 17.85956 0.000000 0.009754 -0.000000 8.16086 3.20983 2.91000 -0.036431 0.019123 -0.078178 9.78523 3.20983 8.94970 0.036431 0.019123 0.078178 2.94596 0.38391 20.89692 0.036431 -0.019123 0.078178 1.32159 0.38391 14.85721 -0.036431 -0.019123 -0.078178 2.19719 0.67875 3.23335 -0.028133 0.040938 0.012690 5.83476 0.67875 8.66135 0.028133 0.040938 -0.012690 8.90963 2.91499 20.57356 0.028133 -0.040938 -0.012690 5.27207 2.91499 15.14556 -0.028133 -0.040938 0.012690 9.18789 3.16848 3.97411 0.053857 -0.014641 0.037399 8.75821 3.16848 7.88559 -0.053857 -0.014641 -0.037399 1.91894 0.42526 19.83280 -0.053857 0.014641 -0.037399 2.34862 0.42526 15.92133 0.053857 0.014641 0.037399 8.79372 3.53042 1.58606 0.006208 -0.039411 0.019134 9.15237 3.53042 10.27364 -0.006208 -0.039411 -0.019134 2.31310 0.06333 22.22085 -0.006208 0.039411 -0.019134 1.95445 0.06333 13.53327 0.006208 0.039411 0.019134 7.47703 1.88710 2.79499 0.014029 -0.028889 -0.011423 10.46906 1.88710 9.06471 -0.014029 -0.028889 0.011423 3.62979 1.70665 21.01192 -0.014029 0.028889 0.011423 0.63776 1.70665 14.74220 0.014029 0.028889 -0.011423 10.63320 1.58541 1.05976 0.007466 0.004476 -0.000135 7.31290 1.58541 10.79994 -0.007466 0.004476 0.000135 0.47363 2.00833 22.74715 -0.007466 -0.004476 0.000135 3.79392 2.00833 13.00698 0.007466 -0.004476 -0.000135 5.03538 2.36175 1.63701 0.037008 0.028374 0.036015 2.99657 2.36175 10.25769 -0.037008 0.028374 -0.036015 6.07144 1.23199 22.16990 -0.037008 -0.028374 -0.036015 8.11025 1.23199 13.54922 0.037008 -0.028374 0.036015 7.94958 0.39106 0.47432 -0.027372 0.040050 0.027607 0.08237 0.39106 11.42039 0.027372 0.040050 -0.027607 3.15724 3.20269 23.33260 0.027372 -0.040050 -0.027607 11.02445 3.20269 12.38652 -0.027372 -0.040050 0.027607 7.66838 1.06569 6.66124 0.065931 -0.003079 -0.004786 10.27771 1.06569 5.19846 -0.065931 -0.003079 0.004786 3.43844 2.52806 17.14567 -0.065931 0.003079 0.004786 0.82911 2.52806 18.60845 0.065931 0.003079 -0.004786 2.71035 1.76616 6.71084 -0.080024 -0.005540 -0.016524 5.32160 1.76616 5.18386 0.080024 -0.005540 0.016524 8.39647 1.82758 17.09607 0.080024 0.005540 0.016524 5.78522 1.82758 18.62305 -0.080024 0.005540 -0.016524 12.75826 3.17082 4.22749 -0.002727 0.047141 -0.036764 5.18784 3.17082 7.63221 0.002727 0.047141 0.036764 -1.65143 0.42293 19.57943 0.002727 -0.047141 0.036764 5.91898 0.42293 16.17470 -0.002727 -0.047141 -0.036764 11.16136 1.35204 1.86021 -0.025721 0.032786 -0.012290 6.78474 1.35204 9.99950 0.025721 0.032786 0.012290 -0.05453 2.24171 21.94671 0.025721 -0.032786 0.012290 4.32208 2.24171 13.80742 -0.025721 -0.032786 -0.012290 10.02360 2.33182 1.28324 0.028210 -0.016817 0.009583 7.92250 2.33182 10.57647 -0.028210 -0.016817 -0.009583 1.08323 1.26193 22.52368 -0.028210 0.016817 -0.009583 3.18432 1.26193 13.23045 0.028210 0.016817 0.009583 4.54843 1.50315 1.56558 0.006352 0.001365 0.006317 3.48352 1.50315 10.32913 -0.006352 0.001365 -0.006317 6.55840 2.09059 22.24134 -0.006352 -0.001365 -0.006317 7.62330 2.09059 13.47779 0.006352 -0.001365 0.006317 5.85979 2.17720 2.14604 -0.064514 -0.015035 -0.013283 2.17216 2.17720 9.74866 0.064514 -0.015035 0.013283 5.24703 1.41654 21.66087 0.064514 0.015035 0.013283 8.93466 1.41654 14.05825 -0.064514 0.015035 -0.013283 7.68855 0.98344 1.21378 -0.001117 -0.019728 -0.027787 0.34339 0.98344 10.68092 0.001117 -0.019728 0.027787 3.41827 2.61030 22.59313 0.001117 0.019728 0.027787 10.76343 2.61030 13.12599 -0.001117 0.019728 -0.027787 3.42100 0.24808 23.73435 -0.018550 0.009841 -0.011565 0.84655 0.24808 12.01978 0.018550 0.009841 0.011565 7.68583 3.34566 0.07257 0.018550 -0.009841 0.011565 10.26027 3.34566 11.78714 -0.018550 -0.009841 -0.011565 7.06515 0.71059 7.36393 -0.010607 0.009316 0.017430 0.96680 0.71059 4.53078 0.010607 0.009316 -0.017430 4.04167 2.88315 16.44299 0.010607 -0.009316 -0.017430 10.14003 2.88315 19.27613 -0.010607 -0.009316 0.017430 8.10365 1.85787 7.08606 -0.042962 -0.013395 -0.002294 9.84245 1.85787 4.77364 0.042962 -0.013395 0.002294 3.00318 1.73587 16.72086 0.042962 0.013395 0.002294 1.26437 1.73587 19.03327 -0.042962 0.013395 -0.002294 3.04792 0.96425 7.17978 -0.007303 -0.009752 0.001752 4.98403 0.96425 4.71492 0.007303 -0.009752 -0.001752 8.05890 2.62949 16.62713 0.007303 0.009752 -0.001752 6.12280 2.62949 19.09199 -0.007303 0.009752 0.001752 1.84305 1.53658 6.30017 0.032340 0.014339 -0.013363 6.18890 1.53658 5.59454 -0.032340 0.014339 0.013363 9.26378 2.05716 17.50675 -0.032340 -0.014339 0.013363 4.91792 2.05716 18.21238 0.032340 -0.014339 -0.013363 2.71835 2.35386 3.72907 0.006530 -0.011100 -0.017431 5.31360 2.35386 8.16564 -0.006530 -0.011100 0.017431 8.38847 1.23988 20.07784 -0.006530 0.011100 0.017431 5.79322 1.23988 15.64128 0.006530 0.011100 -0.017431 7.73910 0.36858 3.65880 0.000930 -0.018418 -0.001411 0.29285 0.36858 8.23590 -0.000930 -0.018418 0.001411 3.36772 3.22516 20.14811 -0.000930 0.018418 0.001411 10.81397 3.22516 15.57101 0.000930 0.018418 -0.001411 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5699642395 eV energy without entropy= -511.5699642395 energy(sigma->0) = -511.56996424 d Force = 0.9656689E-03[ 0.158E-03, 0.177E-02] d Energy = 0.9304440E-03 0.352E-04 d Force = 0.2704154E+01[ 0.270E+01, 0.271E+01] d Ewald = 0.5307035E+01-0.260E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1047191E-02 (-0.3828720E-01) number of electron 320.0000006 magnetization augmentation part 24.5135992 magnetization free energy = -0.505696299696E+03 energy without entropy= -0.505696299696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2273114E-03 (-0.6951754E-03) number of electron 320.0000006 magnetization augmentation part 24.5200693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 1.0888 free energy = -0.505696527007E+03 energy without entropy= -0.505696527007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1151443E-03 (-0.1701649E-04) number of electron 320.0000006 magnetization augmentation part 24.5206580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 1.0510 1.9285 free energy = -0.505696411863E+03 energy without entropy= -0.505696411863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2499245E-04 (-0.1113883E-04) number of electron 320.0000006 magnetization augmentation part 24.5197358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 2.2511 0.9411 0.9411 free energy = -0.505696386870E+03 energy without entropy= -0.505696386870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.1298125E-05 (-0.1171953E-05) number of electron 320.0000006 magnetization augmentation part 24.5197358 magnetization free energy = -0.505696388169E+03 energy without entropy= -0.505696388169E+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 -38.8726 2 -38.8726 3 -39.2071 4 -39.2071 5 -95.6964 6 -95.6964 7 -95.6964 8 -95.6964 9 -75.3713 10 -75.3713 11 -75.3713 12 -75.3713 13 -75.3022 14 -75.3022 15 -75.3022 16 -75.3022 17 -75.2965 18 -75.2965 19 -75.2965 20 -75.2965 21 -75.3457 22 -75.3457 23 -75.3457 24 -75.3457 25 -75.2081 26 -75.2081 27 -75.2081 28 -75.2081 29 -75.0594 30 -75.0594 31 -75.0594 32 -75.0594 33 -75.2904 34 -75.2904 35 -75.2904 36 -75.2904 37 -75.6710 38 -75.6710 39 -75.6710 40 -75.6710 41 -75.2872 42 -75.2872 43 -75.2872 44 -75.2872 45 -75.4121 46 -75.4121 47 -75.4121 48 -75.4121 49 -38.8025 50 -38.8025 51 -38.8025 52 -38.8025 53 -38.7356 54 -38.7355 55 -38.7356 56 -38.7355 57 -38.5475 58 -38.5475 59 -38.5475 60 -38.5475 61 -38.6955 62 -38.6955 63 -38.6955 64 -38.6955 65 -38.9379 66 -38.9379 67 -38.9379 68 -38.9379 69 -38.9002 70 -38.9002 71 -38.9002 72 -38.9002 73 -39.0683 74 -39.0683 75 -39.0683 76 -39.0683 77 -38.8831 78 -38.8831 79 -38.8831 80 -38.8831 81 -38.7272 82 -38.7272 83 -38.7272 84 -38.7272 85 -38.8306 86 -38.8306 87 -38.8306 88 -38.8306 89 -38.9933 90 -38.9933 91 -38.9933 92 -38.9933 93 -38.8947 94 -38.8947 95 -38.8947 96 -38.8947 E-fermi : -1.2108 XC(G=0): -8.3838 alpha+bet : -6.8559 Fermi energy: -1.2108035167 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0932 2.00000 2 -24.0920 2.00000 3 -24.0908 2.00000 4 -24.0895 2.00000 5 -20.5723 2.00000 6 -20.5638 2.00000 7 -20.3880 2.00000 8 -20.3508 2.00000 9 -20.2712 2.00000 10 -20.2436 2.00000 11 -20.1475 2.00000 12 -20.1451 2.00000 13 -20.1156 2.00000 14 -20.1132 2.00000 15 -20.0973 2.00000 16 -20.0894 2.00000 17 -20.0326 2.00000 18 -20.0259 2.00000 19 -20.0073 2.00000 20 -19.9621 2.00000 21 -19.9535 2.00000 22 -19.9370 2.00000 23 -19.9260 2.00000 24 -19.8881 2.00000 25 -19.8652 2.00000 26 -19.8652 2.00000 27 -19.7877 2.00000 28 -19.7784 2.00000 29 -19.7586 2.00000 30 -19.7560 2.00000 31 -19.7447 2.00000 32 -19.7354 2.00000 33 -19.6739 2.00000 34 -19.6705 2.00000 35 -19.6693 2.00000 36 -19.6591 2.00000 37 -19.6145 2.00000 38 -19.5955 2.00000 39 -19.5787 2.00000 40 -19.5589 2.00000 41 -9.9806 2.00000 42 -9.9456 2.00000 43 -9.9199 2.00000 44 -9.8828 2.00000 45 -8.7267 2.00000 46 -8.7163 2.00000 47 -8.5871 2.00000 48 -8.5611 2.00000 49 -8.5532 2.00000 50 -8.5443 2.00000 51 -8.4927 2.00000 52 -8.4748 2.00000 53 -8.3882 2.00000 54 -8.3745 2.00000 55 -8.3306 2.00000 56 -8.2863 2.00000 57 -8.2620 2.00000 58 -8.2427 2.00000 59 -8.1874 2.00000 60 -8.1387 2.00000 61 -7.9802 2.00000 62 -7.9756 2.00000 63 -7.9586 2.00000 64 -7.9054 2.00000 65 -7.8348 2.00000 66 -7.8088 2.00000 67 -7.8084 2.00000 68 -7.7970 2.00000 69 -7.2186 2.00000 70 -7.2067 2.00000 71 -7.1662 2.00000 72 -7.1635 2.00000 73 -6.9955 2.00000 74 -6.9262 2.00000 75 -6.7730 2.00000 76 -6.6755 2.00000 77 -6.5579 2.00000 78 -6.5276 2.00000 79 -6.4198 2.00000 80 -6.4147 2.00000 81 -5.9257 2.00000 82 -5.9256 2.00000 83 -5.8640 2.00000 84 -5.8435 2.00000 85 -5.4349 2.00000 86 -5.4186 2.00000 87 -5.2509 2.00000 88 -5.2247 2.00000 89 -5.0355 2.00000 90 -5.0293 2.00000 91 -4.8442 2.00000 92 -4.7598 2.00000 93 -4.7586 2.00000 94 -4.7397 2.00000 95 -4.6845 2.00000 96 -4.6819 2.00000 97 -4.5966 2.00000 98 -4.5850 2.00000 99 -4.5572 2.00000 100 -4.4297 2.00000 101 -4.4275 2.00000 102 -4.3966 2.00000 103 -4.2820 2.00000 104 -4.2597 2.00000 105 -3.8394 2.00000 106 -3.7859 2.00000 107 -3.7599 2.00000 108 -3.7585 2.00000 109 -3.7364 2.00000 110 -3.6941 2.00000 111 -3.6858 2.00000 112 -3.6771 2.00000 113 -3.5854 2.00000 114 -3.5587 2.00000 115 -3.5172 2.00000 116 -3.4615 2.00000 117 -3.4060 2.00000 118 -3.3891 2.00000 119 -3.3816 2.00000 120 -3.3698 2.00000 121 -3.3461 2.00000 122 -3.3412 2.00000 123 -3.3228 2.00000 124 -3.3187 2.00000 125 -3.0617 2.00000 126 -3.0606 2.00000 127 -3.0478 2.00000 128 -3.0388 2.00000 129 -2.7876 2.00000 130 -2.7854 2.00000 131 -2.3910 2.00000 132 -2.3780 2.00000 133 -2.3649 2.00000 134 -2.3377 2.00000 135 -2.3270 2.00000 136 -2.3038 2.00000 137 -2.2249 2.00000 138 -2.1839 2.00000 139 -2.1400 2.00000 140 -2.1347 2.00000 141 -2.1223 2.00000 142 -2.0295 2.00000 143 -2.0213 2.00000 144 -1.9540 2.00000 145 -1.7859 2.00000 146 -1.7749 2.00000 147 -1.7641 2.00000 148 -1.7482 2.00000 149 -1.7255 2.00000 150 -1.7181 2.00000 151 -1.7122 2.00000 152 -1.6964 2.00000 153 -1.6929 2.00000 154 -1.6858 2.00000 155 -1.6845 2.00000 156 -1.6658 2.00000 157 -1.6448 2.00000 158 -1.5823 2.00000 159 -1.5130 2.00000 160 -1.4913 2.00000 161 3.9358 0.00000 162 4.3784 0.00000 163 4.4127 0.00000 164 5.2485 0.00000 165 5.8317 0.00000 166 6.4312 0.00000 167 6.8904 0.00000 168 6.9377 0.00000 169 6.9452 0.00000 170 7.1416 0.00000 171 7.1624 0.00000 172 7.2394 0.00000 173 7.2435 0.00000 174 7.2813 0.00000 175 7.3511 0.00000 176 7.3718 0.00000 177 7.4784 0.00000 178 7.4820 0.00000 179 7.6369 0.00000 180 7.8751 0.00000 181 7.8777 0.00000 182 7.9913 0.00000 183 8.0488 0.00000 184 8.1193 0.00000 185 8.2402 0.00000 186 8.2438 0.00000 187 8.3189 0.00000 188 8.4058 0.00000 189 8.5687 0.00000 190 8.6173 0.00000 191 8.6472 0.00000 192 8.7328 0.00000 193 8.7418 0.00000 194 8.7626 0.00000 195 9.0648 0.00000 196 9.0695 0.00000 197 9.0960 0.00000 198 9.2463 0.00000 199 9.2619 0.00000 200 9.2892 0.00000 201 9.2920 0.00000 202 9.4104 0.00000 203 9.5108 0.00000 204 9.5643 0.00000 205 9.6092 0.00000 206 9.6624 0.00000 207 9.6840 0.00000 208 9.7521 0.00000 209 9.8701 0.00000 210 9.8858 0.00000 211 9.8872 0.00000 212 9.9029 0.00000 213 10.2433 0.00000 214 10.3158 0.00000 215 10.3976 0.00000 216 10.4072 0.00000 217 10.4506 0.00000 218 10.5153 0.00000 219 10.5271 0.00000 220 10.6606 0.00000 221 10.7082 0.00000 222 10.7236 0.00000 223 10.7742 0.00000 224 10.7837 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0875 2.00000 2 -24.0865 2.00000 3 -24.0857 2.00000 4 -24.0842 2.00000 5 -20.5508 2.00000 6 -20.5486 2.00000 7 -20.4161 2.00000 8 -20.4009 2.00000 9 -20.2896 2.00000 10 -20.2828 2.00000 11 -20.2411 2.00000 12 -20.2070 2.00000 13 -20.1725 2.00000 14 -20.1206 2.00000 15 -20.1049 2.00000 16 -20.0825 2.00000 17 -20.0664 2.00000 18 -20.0358 2.00000 19 -20.0187 2.00000 20 -20.0043 2.00000 21 -19.9769 2.00000 22 -19.9689 2.00000 23 -19.9459 2.00000 24 -19.8777 2.00000 25 -19.8642 2.00000 26 -19.8428 2.00000 27 -19.8232 2.00000 28 -19.8143 2.00000 29 -19.7484 2.00000 30 -19.7356 2.00000 31 -19.7102 2.00000 32 -19.6958 2.00000 33 -19.6766 2.00000 34 -19.6584 2.00000 35 -19.6352 2.00000 36 -19.6231 2.00000 37 -19.5467 2.00000 38 -19.4998 2.00000 39 -19.4842 2.00000 40 -19.4539 2.00000 41 -10.1966 2.00000 42 -10.1439 2.00000 43 -10.1058 2.00000 44 -10.0403 2.00000 45 -8.6828 2.00000 46 -8.6629 2.00000 47 -8.5705 2.00000 48 -8.5210 2.00000 49 -8.4927 2.00000 50 -8.4379 2.00000 51 -8.3983 2.00000 52 -8.3452 2.00000 53 -8.3130 2.00000 54 -8.3023 2.00000 55 -8.2659 2.00000 56 -8.2460 2.00000 57 -8.1742 2.00000 58 -8.1617 2.00000 59 -8.1341 2.00000 60 -8.0777 2.00000 61 -8.0595 2.00000 62 -8.0266 2.00000 63 -7.9777 2.00000 64 -7.9215 2.00000 65 -7.9113 2.00000 66 -7.8524 2.00000 67 -7.7627 2.00000 68 -7.6691 2.00000 69 -7.0863 2.00000 70 -7.0682 2.00000 71 -6.9494 2.00000 72 -6.9274 2.00000 73 -6.8606 2.00000 74 -6.8366 2.00000 75 -6.7635 2.00000 76 -6.7519 2.00000 77 -6.5862 2.00000 78 -6.5528 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-0.000155 0.018308 0.004745 10.81034 3.22579 15.56946 0.000155 0.018308 -0.004745 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5719832397 eV energy without entropy= -511.5719832397 energy(sigma->0) = -511.57198324 d Force = 0.1923567E-02[ 0.169E-02, 0.215E-02] d Energy = 0.2019000E-02-0.954E-04 d Force = 0.2335233E+01[ 0.233E+01, 0.234E+01] d Ewald = 0.3515551E+01-0.118E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002019 1 .order -0.002003 -0.002255 -0.001751 (g-gl).g = 0.105E-01 g.g = 0.111E-01 gl.gl = 0.831E-02 g(Force) = 0.104E-01 g(Stress)= 0.694E-03 ortho = 0.293E-03 gamma = 1.25913 trial = 0.19698 opt step = 0.78792 (harmonic = 0.88137) maximal distance =0.01134299 next E = -511.575009 (d E = -0.00504) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6675850E-02 (-0.3441463E+00) number of electron 320.0000001 magnetization augmentation part 24.4970728 magnetization free energy = -0.505689711021E+03 energy without entropy= -0.505689711021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2009742E-02 (-0.6277909E-02) number of electron 320.0000001 magnetization augmentation part 24.5168600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0776 1.0776 free energy = -0.505691720763E+03 energy without entropy= -0.505691720763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1039518E-02 (-0.1520646E-03) number of electron 320.0000001 magnetization augmentation part 24.5182882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4891 1.0489 1.9292 free energy = -0.505690681245E+03 energy without entropy= -0.505690681245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2490852E-03 (-0.1011426E-03) number of electron 320.0000001 magnetization augmentation part 24.5155218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 2.2463 0.9324 0.9324 free energy = -0.505690432160E+03 energy without entropy= -0.505690432160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.5004411E-05 (-0.1220902E-04) number of electron 320.0000001 magnetization augmentation part 24.5162391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3653 2.3394 0.9058 1.1080 1.1080 free energy = -0.505690437164E+03 energy without entropy= -0.505690437164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3580499E-07 (-0.2570245E-05) number of electron 320.0000001 magnetization augmentation part 24.5162391 magnetization free energy = -0.505690437129E+03 energy without entropy= -0.505690437129E+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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-.187E-13 0.711E-14 -.533E-14 -.122E-11 -.518E-11 0.245E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.87805 -0.00000 11.92419 0.000000 -0.000000 -0.000000 4.00953 3.16052 5.94498 -0.000000 -0.016870 0.000000 7.08004 0.43725 17.85206 0.000000 0.016870 -0.000000 8.14660 3.21448 2.90878 0.033131 -0.052623 0.029249 9.76957 3.21448 8.94696 -0.033131 -0.052623 -0.029249 2.94297 0.38329 20.88827 -0.033131 0.052623 -0.029249 1.32000 0.38329 14.85008 0.033131 0.052623 0.029249 2.19012 0.68050 3.23084 0.031347 -0.022654 -0.007713 5.82894 0.68050 8.65912 -0.031347 -0.022654 0.007713 8.89945 2.91727 20.56620 -0.031347 0.022654 0.007713 5.26063 2.91727 15.13792 0.031347 0.022654 -0.007713 9.17674 3.17240 3.97364 -0.043958 0.022410 -0.039537 8.73943 3.17240 7.88210 0.043958 0.022410 0.039537 1.91282 0.42537 19.82340 0.043958 -0.022410 0.039537 2.35014 0.42537 15.91495 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20.07517 -0.011940 -0.037979 -0.009213 5.78666 1.24027 15.62895 0.011940 -0.037979 0.009213 7.72892 0.37012 3.65775 -0.002137 -0.018489 -0.013913 0.29014 0.37012 8.23221 0.002137 -0.018489 0.013913 3.36064 3.22765 20.13929 0.002137 0.018489 0.013913 10.79943 3.22765 15.56483 -0.002137 0.018489 -0.013913 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5750023325 eV energy without entropy= -511.5750023325 energy(sigma->0) = -511.57500233 d Force = 0.3054524E-02[ 0.103E-02, 0.508E-02] d Energy = 0.3019093E-02 0.354E-04 d Force = 0.6990770E+01[ 0.698E+01, 0.700E+01] d Ewald = 0.1054824E+02-0.356E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4596694E-03 (-0.4844469E-01) number of electron 319.9999999 magnetization augmentation part 24.5169778 magnetization free energy = -0.505690896834E+03 energy without entropy= -0.505690896834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.6426449E-03 (-0.8864128E-03) number of electron 319.9999999 magnetization augmentation part 24.5181189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 1.1954 free energy = -0.505691539479E+03 energy without entropy= -0.505691539479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1184556E-03 (-0.2059145E-04) number of electron 319.9999999 magnetization augmentation part 24.5187351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 1.0550 1.9418 free energy = -0.505691421023E+03 energy without entropy= -0.505691421023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2174459E-04 (-0.1045760E-04) number of electron 319.9999999 magnetization augmentation part 24.5185573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.2263 1.0398 1.0398 free energy = -0.505691399279E+03 energy without entropy= -0.505691399279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.7639173E-06 (-0.1217806E-05) number of electron 319.9999999 magnetization augmentation part 24.5185573 magnetization free energy = -0.505691400042E+03 energy without entropy= -0.505691400042E+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 -38.8674 2 -38.8674 3 -39.1994 4 -39.1994 5 -95.6905 6 -95.6904 7 -95.6905 8 -95.6904 9 -75.3708 10 -75.3708 11 -75.3708 12 -75.3708 13 -75.2859 14 -75.2859 15 -75.2859 16 -75.2859 17 -75.2930 18 -75.2930 19 -75.2930 20 -75.2930 21 -75.3363 22 -75.3363 23 -75.3363 24 -75.3363 25 -75.2067 26 -75.2067 27 -75.2067 28 -75.2067 29 -75.0693 30 -75.0693 31 -75.0693 32 -75.0693 33 -75.2838 34 -75.2838 35 -75.2838 36 -75.2838 37 -75.6710 38 -75.6710 39 -75.6710 40 -75.6710 41 -75.2740 42 -75.2740 43 -75.2740 44 -75.2740 45 -75.4073 46 -75.4073 47 -75.4073 48 -75.4073 49 -38.8070 50 -38.8070 51 -38.8070 52 -38.8070 53 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-.228E-04 -.511E+01 0.402E+02 -.361E+02 0.564E+01 -.467E+02 0.407E+02 -.512E+00 0.648E+01 -.452E+01 -.414E-04 -.116E-03 -.229E-04 0.511E+01 0.402E+02 0.361E+02 -.564E+01 -.467E+02 -.407E+02 0.512E+00 0.648E+01 0.452E+01 0.414E-04 -.116E-03 0.228E-04 ----------------------------------------------------------------------------------------------- 0.544E-10 0.478E-11 0.116E-09 0.844E-13 0.782E-13 0.639E-13 -.455E-14 -.711E-14 -.355E-14 0.406E-11 0.451E-11 -.323E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 -1.87714 -0.00000 11.92448 -0.000000 -0.000000 0.000000 4.00804 3.16074 5.94520 -0.000000 -0.018671 0.000000 7.07752 0.43812 17.85263 0.000000 0.018671 -0.000000 8.14383 3.21491 2.90929 0.011127 -0.009210 -0.013787 9.76548 3.21491 8.94702 -0.011127 -0.009210 0.013787 2.94173 0.38395 20.88854 -0.011127 0.009210 0.013787 1.32009 0.38395 14.85080 0.011127 0.009210 -0.013787 2.18894 0.68060 3.23054 0.042495 -0.037910 -0.007647 5.82715 0.68060 8.65985 -0.042495 -0.037910 0.007647 8.89663 2.91826 20.56728 -0.042495 0.037910 0.007647 5.25841 2.91826 15.13798 0.042495 0.037910 -0.007647 9.17357 3.17380 3.97342 -0.019430 0.017033 -0.010857 8.73574 3.17380 7.88289 0.019430 0.017033 0.010857 1.91199 0.42507 19.82440 0.019430 -0.017033 0.010857 2.34982 0.42507 15.91494 -0.019430 -0.017033 -0.010857 8.77754 3.53268 1.58501 -0.001902 0.003913 0.009792 9.13177 3.53268 10.27130 0.001902 0.003913 -0.009792 2.30802 0.06618 22.21282 0.001902 -0.003913 -0.009792 1.95379 0.06618 13.52653 -0.001902 -0.003913 0.009792 7.46431 1.88943 2.79432 -0.012587 0.016749 0.000578 10.44500 1.88943 9.06199 0.012587 0.016749 -0.000578 3.62125 1.70944 21.00351 0.012587 -0.016749 -0.000578 0.64056 1.70944 14.73584 -0.012587 -0.016749 0.000578 10.60937 1.58678 1.05534 0.018199 0.000435 -0.006977 7.29994 1.58678 10.80097 -0.018199 0.000435 0.006977 0.47620 2.01208 22.74249 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3.17497 7.63419 0.000588 0.005744 0.013445 -1.64978 0.42389 19.57570 0.000588 -0.005744 0.013445 5.91160 0.42389 16.16364 -0.000588 -0.005744 -0.013445 11.13614 1.35621 1.85669 -0.005690 0.019532 0.003067 6.77317 1.35621 9.99962 0.005690 0.019532 -0.003067 -0.05058 2.24265 21.94114 0.005690 -0.019532 -0.003067 4.31239 2.24265 13.79821 -0.005690 -0.019532 0.003067 10.00191 2.33464 1.27747 0.007947 0.001261 0.012284 7.90740 2.33464 10.57884 -0.007947 0.001261 -0.012284 1.08365 1.26422 22.52036 -0.007947 -0.001261 -0.012284 3.17817 1.26422 13.21898 0.007947 -0.001261 0.012284 4.53273 1.50902 1.56229 0.001995 0.010521 0.002022 3.48336 1.50902 10.32810 -0.001995 0.010521 -0.002022 6.55283 2.08984 22.23554 -0.001995 -0.010521 -0.002022 7.60221 2.08984 13.46972 0.001995 -0.010521 0.002022 5.83924 2.18100 2.14640 -0.004039 -0.014719 0.022721 2.17684 2.18100 9.74399 0.004039 -0.014719 -0.022721 5.24632 1.41786 21.65143 0.004039 0.014719 -0.022721 8.90872 1.41786 14.05383 -0.004039 0.014719 0.022721 7.67078 0.98578 1.21277 -0.020645 0.006389 -0.001473 0.34531 0.98578 10.67762 0.020645 0.006389 0.001473 3.41479 2.61308 22.58506 0.020645 -0.006389 0.001473 10.74025 2.61308 13.12020 -0.020645 -0.006389 -0.001473 3.41129 0.25523 23.71921 -0.012237 0.014801 0.004685 0.85053 0.25523 12.02013 0.012237 0.014801 -0.004685 7.67427 3.34364 0.07861 0.012237 -0.014801 -0.004685 10.23504 3.34364 11.77770 -0.012237 -0.014801 0.004685 7.05370 0.70763 7.36871 -0.005152 0.012230 -0.009807 0.96238 0.70763 4.52168 0.005152 0.012230 0.009807 4.03186 2.89123 16.42912 0.005152 -0.012230 0.009807 10.12318 2.89123 19.27614 -0.005152 -0.012230 -0.009807 8.08474 1.85692 7.08204 -0.015076 0.019551 0.007204 9.82457 1.85692 4.77427 0.015076 0.019551 -0.007204 3.00083 1.74194 16.71578 0.015076 -0.019551 -0.007204 1.26099 1.74194 19.02356 -0.015076 -0.019551 0.007204 3.03370 0.97012 7.17625 -0.025121 -0.003561 -0.016708 4.98238 0.97012 4.71415 0.025121 -0.003561 0.016708 8.05186 2.62874 16.62158 0.025121 0.003561 0.016708 6.10318 2.62874 19.08368 -0.025121 0.003561 -0.016708 1.83446 1.53847 6.28331 -0.005202 -0.009219 -0.017818 6.18163 1.53847 5.60708 0.005202 -0.009219 0.017818 9.25110 2.06039 17.51452 0.005202 0.009219 0.017818 4.90393 2.06039 18.19075 -0.005202 0.009219 -0.017818 2.71584 2.35903 3.72077 0.007770 0.014894 -0.009528 5.30024 2.35903 8.16962 -0.007770 0.014894 0.009528 8.36972 1.23983 20.07705 -0.007770 -0.014894 0.009528 5.78532 1.23983 15.62821 0.007770 -0.014894 -0.009528 7.72659 0.37023 3.65775 -0.004230 -0.004387 -0.029015 0.28949 0.37023 8.23264 0.004230 -0.004387 0.029015 3.35897 3.22863 20.14008 0.004230 0.004387 0.029015 10.79607 3.22863 15.56518 -0.004230 0.004387 -0.029015 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5769500019 eV energy without entropy= -511.5769500019 energy(sigma->0) = -511.57695000 d Force = 0.1872466E-02[ 0.130E-02, 0.245E-02] d Energy = 0.1947669E-02-0.752E-04 d Force =-0.2216384E+00[-0.224E+00,-0.220E+00] d Ewald = 0.2227845E+00-0.444E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001948 1 .order -0.001928 -0.002487 -0.001370 (g-gl).g = 0.664E-02 g.g = 0.711E-02 gl.gl = 0.111E-01 g(Force) = 0.672E-02 g(Stress)= 0.391E-03 ortho = 0.130E-02 gamma = 0.59920 trial = 0.31517 opt step = 0.70158 (harmonic = 0.70158) maximal distance =0.00670583 next E = -511.577770 (d E = -0.00277) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1069991E-02 (-0.7280562E-01) number of electron 319.9999997 magnetization augmentation part 24.5191594 magnetization free energy = -0.505690329288E+03 energy without entropy= -0.505690329288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.9595022E-03 (-0.1327380E-02) number of electron 319.9999997 magnetization augmentation part 24.5205726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1935 1.1935 free energy = -0.505691288790E+03 energy without entropy= -0.505691288790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1825713E-03 (-0.2985885E-04) number of electron 319.9999997 magnetization augmentation part 24.5213009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 1.0533 1.9593 free energy = -0.505691106219E+03 energy without entropy= -0.505691106219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3384225E-04 (-0.1639619E-04) number of electron 319.9999997 magnetization augmentation part 24.5210761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 2.2224 1.0451 1.0451 free energy = -0.505691072377E+03 energy without entropy= -0.505691072377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) :-0.9218311E-06 (-0.1986658E-05) number of electron 319.9999997 magnetization augmentation part 24.5210761 magnetization free energy = -0.505691073299E+03 energy without entropy= -0.505691073299E+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 -38.8698 2 -38.8698 3 -39.2021 4 -39.2021 5 -95.6865 6 -95.6865 7 -95.6865 8 -95.6865 9 -75.3620 10 -75.3620 11 -75.3620 12 -75.3620 13 -75.2902 14 -75.2902 15 -75.2902 16 -75.2902 17 -75.2823 18 -75.2823 19 -75.2823 20 -75.2823 21 -75.3361 22 -75.3361 23 -75.3361 24 -75.3361 25 -75.2068 26 -75.2067 27 -75.2068 28 -75.2067 29 -75.0729 30 -75.0729 31 -75.0729 32 -75.0729 33 -75.2826 34 -75.2826 35 -75.2826 36 -75.2826 37 -75.6735 38 -75.6735 39 -75.6735 40 -75.6735 41 -75.2762 42 -75.2762 43 -75.2762 44 -75.2762 45 -75.4101 46 -75.4101 47 -75.4101 48 -75.4101 49 -38.8062 50 -38.8062 51 -38.8062 52 -38.8062 53 -38.7452 54 -38.7452 55 -38.7452 56 -38.7452 57 -38.5637 58 -38.5636 59 -38.5637 60 -38.5636 61 -38.7214 62 -38.7214 63 -38.7214 64 -38.7214 65 -38.9538 66 -38.9538 67 -38.9538 68 -38.9538 69 -38.8865 70 -38.8865 71 -38.8865 72 -38.8865 73 -39.0435 74 -39.0435 75 -39.0435 76 -39.0435 77 -38.8840 78 -38.8840 79 -38.8840 80 -38.8840 81 -38.7214 82 -38.7214 83 -38.7214 84 -38.7214 85 -38.8166 86 -38.8166 87 -38.8166 88 -38.8166 89 -39.0012 90 -39.0013 91 -39.0012 92 -39.0013 93 -38.9059 94 -38.9059 95 -38.9059 96 -38.9059 E-fermi : -1.1920 XC(G=0): -8.3887 alpha+bet : -6.8623 Fermi energy: -1.1919504170 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0711 2.00000 2 -24.0699 2.00000 3 -24.0686 2.00000 4 -24.0673 2.00000 5 -20.5704 2.00000 6 -20.5621 2.00000 7 -20.3848 2.00000 8 -20.3477 2.00000 9 -20.2742 2.00000 10 -20.2465 2.00000 11 -20.1441 2.00000 12 -20.1419 2.00000 13 -20.1133 2.00000 14 -20.1059 2.00000 15 -20.0956 2.00000 16 -20.0840 2.00000 17 -20.0204 2.00000 18 -20.0140 2.00000 19 -20.0028 2.00000 20 -19.9575 2.00000 21 -19.9466 2.00000 22 -19.9261 2.00000 23 -19.9156 2.00000 24 -19.8880 2.00000 25 -19.8659 2.00000 26 -19.8596 2.00000 27 -19.7865 2.00000 28 -19.7742 2.00000 29 -19.7548 2.00000 30 -19.7494 2.00000 31 -19.7384 2.00000 32 -19.7241 2.00000 33 -19.6721 2.00000 34 -19.6701 2.00000 35 -19.6679 2.00000 36 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2.00000 89 -5.0327 2.00000 90 -5.0264 2.00000 91 -4.8435 2.00000 92 -4.7588 2.00000 93 -4.7492 2.00000 94 -4.7248 2.00000 95 -4.6723 2.00000 96 -4.6687 2.00000 97 -4.5911 2.00000 98 -4.5792 2.00000 99 -4.5540 2.00000 100 -4.4318 2.00000 101 -4.4291 2.00000 102 -4.3935 2.00000 103 -4.2917 2.00000 104 -4.2666 2.00000 105 -3.8268 2.00000 106 -3.7786 2.00000 107 -3.7531 2.00000 108 -3.7478 2.00000 109 -3.7275 2.00000 110 -3.6835 2.00000 111 -3.6756 2.00000 112 -3.6635 2.00000 113 -3.5748 2.00000 114 -3.5476 2.00000 115 -3.5041 2.00000 116 -3.4523 2.00000 117 -3.3964 2.00000 118 -3.3807 2.00000 119 -3.3734 2.00000 120 -3.3611 2.00000 121 -3.3383 2.00000 122 -3.3272 2.00000 123 -3.3134 2.00000 124 -3.3124 2.00000 125 -3.0647 2.00000 126 -3.0639 2.00000 127 -3.0381 2.00000 128 -3.0289 2.00000 129 -2.7884 2.00000 130 -2.7861 2.00000 131 -2.3889 2.00000 132 -2.3746 2.00000 133 -2.3686 2.00000 134 -2.3407 2.00000 135 -2.3266 2.00000 136 -2.3028 2.00000 137 -2.2268 2.00000 138 -2.1891 2.00000 139 -2.1351 2.00000 140 -2.1304 2.00000 141 -2.1181 2.00000 142 -2.0310 2.00000 143 -2.0118 2.00000 144 -1.9484 2.00000 145 -1.7788 2.00000 146 -1.7680 2.00000 147 -1.7570 2.00000 148 -1.7425 2.00000 149 -1.7163 2.00000 150 -1.7069 2.00000 151 -1.7052 2.00000 152 -1.6914 2.00000 153 -1.6865 2.00000 154 -1.6784 2.00000 155 -1.6779 2.00000 156 -1.6627 2.00000 157 -1.6351 2.00000 158 -1.5724 2.00000 159 -1.5099 2.00000 160 -1.4859 2.00000 161 3.9411 0.00000 162 4.3840 0.00000 163 4.4177 0.00000 164 5.2492 0.00000 165 5.8463 0.00000 166 6.4382 0.00000 167 6.8928 0.00000 168 6.9375 0.00000 169 6.9464 0.00000 170 7.1366 0.00000 171 7.1622 0.00000 172 7.2384 0.00000 173 7.2444 0.00000 174 7.2857 0.00000 175 7.3583 0.00000 176 7.3785 0.00000 177 7.4725 0.00000 178 7.4982 0.00000 179 7.6500 0.00000 180 7.8789 0.00000 181 7.8815 0.00000 182 7.9983 0.00000 183 8.0508 0.00000 184 8.1325 0.00000 185 8.2532 0.00000 186 8.2575 0.00000 187 8.3397 0.00000 188 8.4245 0.00000 189 8.5750 0.00000 190 8.6371 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-0.013655 0.032959 8.36518 1.23929 20.07936 -0.002660 0.013655 0.032959 5.78368 1.23929 15.62730 0.002660 0.013655 -0.032959 7.72373 0.37035 3.65775 -0.006699 0.013061 -0.047836 0.28871 0.37035 8.23317 0.006699 0.013061 0.047836 3.35692 3.22985 20.14104 0.006699 -0.013061 0.047836 10.79195 3.22985 15.56562 -0.006699 -0.013061 -0.047836 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5778353833 eV energy without entropy= -511.5778353833 energy(sigma->0) = -511.57783538 d Force = 0.7501505E-03[-0.902E-04, 0.159E-02] d Energy = 0.8853814E-03-0.135E-03 d Force =-0.2774151E+00[-0.280E+00,-0.274E+00] d Ewald = 0.2712518E+00-0.549E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2212063E-02 (-0.3264236E-01) number of electron 319.9999996 magnetization augmentation part 24.5226133 magnetization free energy = -0.505693284439E+03 energy without entropy= -0.505693284439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3567765E-03 (-0.5722675E-03) number of electron 319.9999996 magnetization augmentation part 24.5199142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 1.1085 free energy = -0.505693641216E+03 energy without entropy= -0.505693641216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.7485917E-04 (-0.1186667E-04) number of electron 319.9999996 magnetization augmentation part 24.5200005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 1.0098 2.0109 free energy = -0.505693566357E+03 energy without entropy= -0.505693566357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1704679E-04 (-0.8040034E-05) number of electron 319.9999996 magnetization augmentation part 24.5203843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 2.2452 0.9899 0.9899 free energy = -0.505693549310E+03 energy without entropy= -0.505693549310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4073590E-06 (-0.8571625E-06) number of electron 319.9999996 magnetization augmentation part 24.5203843 magnetization free energy = -0.505693548903E+03 energy without entropy= -0.505693548903E+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 -38.8730 2 -38.8730 3 -39.2050 4 -39.2050 5 -95.6844 6 -95.6844 7 -95.6844 8 -95.6844 9 -75.3612 10 -75.3612 11 -75.3612 12 -75.3612 13 -75.2847 14 -75.2847 15 -75.2847 16 -75.2847 17 -75.2836 18 -75.2836 19 -75.2836 20 -75.2836 21 -75.3342 22 -75.3342 23 -75.3342 24 -75.3342 25 -75.2088 26 -75.2088 27 -75.2088 28 -75.2088 29 -75.0758 30 -75.0758 31 -75.0758 32 -75.0758 33 -75.2831 34 -75.2831 35 -75.2831 36 -75.2831 37 -75.6768 38 -75.6768 39 -75.6768 40 -75.6768 41 -75.2774 42 -75.2774 43 -75.2774 44 -75.2774 45 -75.4114 46 -75.4114 47 -75.4114 48 -75.4114 49 -38.8095 50 -38.8095 51 -38.8095 52 -38.8095 53 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0.404E+02 -.360E+02 0.568E+01 -.469E+02 0.406E+02 -.513E+00 0.651E+01 -.452E+01 -.381E-04 -.145E-03 0.274E-03 0.514E+01 0.404E+02 0.360E+02 -.568E+01 -.469E+02 -.406E+02 0.513E+00 0.651E+01 0.452E+01 0.381E-04 -.145E-03 -.274E-03 ----------------------------------------------------------------------------------------------- 0.449E-10 0.437E-10 0.391E-10 0.110E-12 0.448E-12 0.149E-12 0.877E-14 -.178E-13 0.115E-13 0.933E-12 -.251E-11 0.479E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.87501 -0.00000 11.92606 0.000000 -0.000000 0.000000 4.00530 3.16122 5.94627 -0.000000 -0.020037 0.000000 7.07311 0.44009 17.85557 0.000000 0.020037 -0.000000 8.13839 3.21637 2.91020 -0.005848 0.035645 -0.047802 9.75783 3.21637 8.94882 0.005848 0.035645 0.047802 2.94002 0.38495 20.89164 0.005848 -0.035645 0.047802 1.32058 0.38495 14.85302 -0.005848 -0.035645 -0.047802 2.18717 0.68034 3.23023 0.042584 -0.044198 -0.005857 5.82344 0.68034 8.66231 -0.042584 -0.044198 0.005857 8.89124 2.92097 20.57161 -0.042584 0.044198 0.005857 5.25497 2.92097 15.13952 0.042584 0.044198 -0.005857 9.16761 3.17693 3.97380 0.009969 0.007192 0.019237 8.72862 3.17693 7.88522 -0.009969 0.007192 -0.019237 1.91080 0.42439 19.82803 -0.009969 -0.007192 -0.019237 2.34979 0.42439 15.91662 0.009969 -0.007192 0.019237 8.77176 3.53412 1.58542 0.001374 0.006349 0.013641 9.12447 3.53412 10.27360 -0.001374 0.006349 -0.013641 2.30665 0.06719 22.21642 -0.001374 -0.006349 -0.013641 1.95394 0.06719 13.52824 0.001374 -0.006349 0.013641 7.45958 1.89142 2.79504 -0.028077 -0.010250 0.004670 10.43665 1.89142 9.06398 0.028077 -0.010250 -0.004670 3.61883 1.70989 21.00680 0.028077 0.010250 -0.004670 0.64176 1.70989 14.73785 -0.028077 0.010250 0.004670 10.60101 1.58786 1.05393 0.033979 -0.015998 -0.004002 7.29522 1.58786 10.80509 -0.033979 -0.015998 0.004002 0.47740 2.01345 22.74791 -0.033979 0.015998 0.004002 3.78319 2.01345 12.99675 0.033979 0.015998 -0.004002 5.00851 2.37268 1.64198 0.009504 0.024598 0.018019 3.00210 2.37268 10.25056 -0.009504 0.024598 -0.018019 6.06990 1.22864 22.15986 -0.009504 -0.024598 -0.018019 8.07631 1.22864 13.55128 0.009504 -0.024598 0.018019 7.91991 0.39518 0.47291 0.017840 -0.006343 -0.033315 0.09070 0.39518 11.41963 -0.017840 -0.006343 0.033315 3.15850 3.20613 23.32892 -0.017840 0.006343 0.033315 10.98771 3.20613 12.38221 0.017840 0.006343 -0.033315 7.64786 1.06039 6.66262 0.026712 0.013179 0.064443 10.24837 1.06039 5.19640 -0.026712 0.013179 -0.064443 3.43055 2.54092 17.13922 -0.026712 -0.013179 -0.064443 0.83004 2.54092 18.60544 0.026712 -0.013179 0.064443 2.69080 1.77168 6.70254 -0.004565 0.013474 0.007018 5.31981 1.77168 5.19000 0.004565 0.013474 -0.007018 8.38761 1.82963 17.09930 0.004565 -0.013474 -0.007018 5.75860 1.82963 18.61184 -0.004565 -0.013474 0.007018 12.72712 3.17709 4.22058 0.007309 0.011243 0.032816 5.16911 3.17709 7.63844 -0.007309 0.011243 -0.032816 -1.64871 0.42422 19.58126 -0.007309 -0.011243 -0.032816 5.90930 0.42422 16.16340 0.007309 -0.011243 0.032816 11.12670 1.35875 1.85621 0.005748 0.007704 0.003804 6.76953 1.35875 10.00281 -0.005748 0.007704 -0.003804 -0.04829 2.24256 21.94563 -0.005748 -0.007704 -0.003804 4.30888 2.24256 13.79903 0.005748 -0.007704 0.003804 9.99462 2.33573 1.27616 -0.015222 0.024889 0.011037 7.90160 2.33573 10.58286 0.015222 0.024889 -0.011037 1.08379 1.26558 22.52568 0.015222 -0.024889 -0.011037 3.17681 1.26558 13.21898 -0.015222 -0.024889 0.011037 4.52717 1.51220 1.56168 -0.017749 -0.012728 -0.002018 3.48344 1.51220 10.33086 0.017749 -0.012728 0.002018 6.55124 2.08911 22.24016 0.017749 0.012728 0.002018 7.59497 2.08911 13.47098 -0.017749 0.012728 -0.002018 5.83135 2.18222 2.14805 0.004579 -0.005811 0.025448 2.17926 2.18222 9.74449 -0.004579 -0.005811 -0.025448 5.24706 1.41910 21.65379 -0.004579 0.005811 -0.025448 8.89915 1.41910 14.05735 0.004579 0.005811 0.025448 7.66375 0.98677 1.21256 -0.031115 0.023401 0.015685 0.34686 0.98677 10.67998 0.031115 0.023401 -0.015685 3.41466 2.61454 22.58928 0.031115 -0.023401 -0.015685 10.73155 2.61454 13.12186 -0.031115 -0.023401 0.015685 3.40787 0.25857 23.72085 -0.021894 0.014559 0.000261 0.85272 0.25857 12.02380 0.021894 0.014559 -0.000261 7.67054 3.34274 0.08099 0.021894 -0.014559 -0.000261 10.22569 3.34274 11.77803 -0.021894 -0.014559 0.000261 7.04953 0.70694 7.37290 0.004949 0.011640 -0.030111 0.96108 0.70694 4.51964 -0.004949 0.011640 0.030111 4.02889 2.89437 16.42894 -0.004949 -0.011640 0.030111 10.11733 2.89437 19.28220 0.004949 -0.011640 -0.030111 8.07754 1.85774 7.08329 -0.018733 -0.010621 -0.013629 9.81868 1.85774 4.77573 0.018733 -0.010621 0.013629 3.00087 1.74357 16.71855 0.018733 0.010621 0.013629 1.25973 1.74357 19.02610 -0.018733 0.010621 -0.013629 3.02762 0.97247 7.17657 -0.024018 -0.012668 -0.013668 4.98299 0.97247 4.71597 0.024018 -0.012668 0.013668 8.05079 2.62884 16.62527 0.024018 0.012668 0.013668 6.09542 2.62884 19.08587 -0.024018 0.012668 -0.013668 1.83121 1.53914 6.27802 0.000979 -0.011933 -0.007618 6.17940 1.53914 5.61452 -0.000979 -0.011933 0.007618 9.24721 2.06217 17.52382 -0.000979 0.011933 0.007618 4.89901 2.06217 18.18732 0.000979 0.011933 -0.007618 2.71543 2.36218 3.71865 0.003476 -0.011739 -0.031493 5.29517 2.36218 8.17389 -0.003476 -0.011739 0.031493 8.36298 1.23913 20.08319 -0.003476 0.011739 0.031493 5.78324 1.23913 15.62795 0.003476 0.011739 -0.031493 7.72213 0.37057 3.65786 -0.006029 0.011507 -0.045944 0.28848 0.37057 8.23468 0.006029 0.011507 0.045944 3.35628 3.23074 20.14398 0.006029 -0.011507 0.045944 10.78993 3.23074 15.56716 -0.006029 -0.011507 -0.045944 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5793658347 eV energy without entropy= -511.5793658347 energy(sigma->0) = -511.57936583 d Force = 0.1290038E-02[ 0.114E-02, 0.144E-02] d Energy = 0.1530451E-02-0.240E-03 d Force =-0.3131239E+00[-0.313E+00,-0.314E+00] d Ewald =-0.5467089E+00 0.234E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001530 1 .order -0.001510 -0.001676 -0.001343 (g-gl).g = 0.994E-02 g.g = 0.901E-02 gl.gl = 0.711E-02 g(Force) = 0.816E-02 g(Stress)= 0.850E-03 ortho = 0.929E-04 gamma = 1.39810 trial = 0.18344 opt step = 0.73375 (harmonic = 0.92192) maximal distance =0.01036668 next E = -511.582048 (d E = -0.00421) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3128596E-02 (-0.2935468E+00) number of electron 319.9999994 magnetization augmentation part 24.5246401 magnetization free energy = -0.505696677906E+03 energy without entropy= -0.505696677906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3160287E-02 (-0.5113295E-02) number of electron 319.9999994 magnetization augmentation part 24.5169074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1101 1.1101 free energy = -0.505699838193E+03 energy without entropy= -0.505699838193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6886363E-03 (-0.1098630E-03) number of electron 319.9999994 magnetization augmentation part 24.5168974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 1.0130 1.9988 free energy = -0.505699149557E+03 energy without entropy= -0.505699149557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1562046E-03 (-0.7146228E-04) number of electron 319.9999994 magnetization augmentation part 24.5180020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 2.2458 0.9877 0.9877 free energy = -0.505698993352E+03 energy without entropy= -0.505698993352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1983863E-06 (-0.8389161E-05) number of electron 319.9999994 magnetization augmentation part 24.5180020 magnetization free energy = -0.505698993154E+03 energy without entropy= -0.505698993154E+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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-.409E-13 -.924E-13 0.334E-12 -.130E-13 0.258E-13 0.000E+00 -.258E-11 0.365E-11 -.124E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.87198 -0.00000 11.92977 0.000000 0.000000 0.000000 4.00256 3.16182 5.94870 -0.000000 -0.018433 0.000000 7.06913 0.44284 17.86229 0.000000 0.018433 -0.000000 8.13224 3.21918 2.91106 0.025740 0.010175 0.018223 9.74997 3.21918 8.95398 -0.025740 0.010175 -0.018223 2.93944 0.38547 20.89993 -0.025740 -0.010175 -0.018223 1.32172 0.38547 14.85701 0.025740 -0.010175 0.018223 2.18624 0.67919 3.23035 0.004391 -0.008367 -0.003228 5.81888 0.67919 8.66705 -0.004391 -0.008367 0.003228 8.88544 2.92546 20.58064 -0.004391 0.008367 0.003228 5.25281 2.92546 15.14394 0.004391 0.008367 -0.003228 9.16139 3.18120 3.97575 0.004679 -0.002514 0.000808 8.72082 3.18120 7.88930 -0.004679 -0.002514 -0.000808 1.91029 0.42345 19.83524 -0.004679 0.002514 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-0.005732 0.026680 8.35635 1.23865 20.09469 -0.006015 0.005732 0.026680 5.78190 1.23865 15.62989 0.006015 0.005732 -0.026680 7.71731 0.37124 3.65819 -0.003977 0.006545 -0.039752 0.28780 0.37124 8.23921 0.003977 0.006545 0.039752 3.35437 3.23341 20.15280 0.003977 -0.006545 0.039752 10.78388 3.23341 15.57178 -0.003977 -0.006545 -0.039752 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5819893320 eV energy without entropy= -511.5819893320 energy(sigma->0) = -511.58198933 d Force = 0.2143218E-02[ 0.857E-03, 0.343E-02] d Energy = 0.2623497E-02-0.480E-03 d Force =-0.9365155E+00[-0.933E+00,-0.940E+00] d Ewald =-0.1625669E+01 0.689E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9343598E-03 (-0.4636822E-01) number of electron 319.9999993 magnetization augmentation part 24.5193484 magnetization free energy = -0.505699927712E+03 energy without entropy= -0.505699927712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.5268463E-03 (-0.8206381E-03) number of electron 319.9999993 magnetization augmentation part 24.5162329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1085 1.1085 free energy = -0.505700454558E+03 energy without entropy= -0.505700454558E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1046114E-03 (-0.1631622E-04) number of electron 319.9999993 magnetization augmentation part 24.5163489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 1.0042 2.0353 free energy = -0.505700349947E+03 energy without entropy= -0.505700349947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2322650E-04 (-0.1148740E-04) number of electron 319.9999993 magnetization augmentation part 24.5168057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4122 2.2587 0.9889 0.9889 free energy = -0.505700326721E+03 energy without entropy= -0.505700326721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6044465E-06 (-0.1244446E-05) number of electron 319.9999993 magnetization augmentation part 24.5168057 magnetization free energy = -0.505700326116E+03 energy without entropy= -0.505700326116E+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 -38.8890 2 -38.8890 3 -39.2141 4 -39.2141 5 -95.6769 6 -95.6769 7 -95.6769 8 -95.6769 9 -75.3576 10 -75.3576 11 -75.3576 12 -75.3576 13 -75.2627 14 -75.2627 15 -75.2627 16 -75.2627 17 -75.2896 18 -75.2896 19 -75.2896 20 -75.2896 21 -75.3272 22 -75.3272 23 -75.3272 24 -75.3272 25 -75.2197 26 -75.2197 27 -75.2197 28 -75.2197 29 -75.0896 30 -75.0896 31 -75.0896 32 -75.0896 33 -75.2870 34 -75.2870 35 -75.2870 36 -75.2870 37 -75.6878 38 -75.6878 39 -75.6878 40 -75.6878 41 -75.2799 42 -75.2799 43 -75.2799 44 -75.2799 45 -75.4158 46 -75.4158 47 -75.4158 48 -75.4158 49 -38.8259 50 -38.8259 51 -38.8259 52 -38.8259 53 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0.033861 0.002093 6.08369 2.62958 19.09385 -0.013639 0.033861 -0.002093 1.82614 1.54020 6.27035 0.047415 -0.002603 0.028648 6.17680 1.54020 5.62899 -0.047415 -0.002603 -0.028648 9.24287 2.06579 17.54428 -0.047415 0.002603 -0.028648 4.89221 2.06579 18.18563 0.047415 0.002603 0.028648 2.71529 2.36752 3.71537 0.006969 -0.003515 -0.024977 5.28765 2.36752 8.18397 -0.006969 -0.003515 0.024977 8.35372 1.23846 20.09925 -0.006969 0.003515 0.024977 5.78136 1.23846 15.63066 0.006969 0.003515 -0.024977 7.71540 0.37151 3.65832 -0.003198 0.004620 -0.037408 0.28753 0.37151 8.24102 0.003198 0.004620 0.037408 3.35361 3.23448 20.15630 0.003198 -0.004620 0.037408 10.78148 3.23448 15.57361 -0.003198 -0.004620 -0.037408 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5822069939 eV energy without entropy= -511.5822069939 energy(sigma->0) = -511.58220699 d Force = 0.1154399E-03[-0.110E-03, 0.341E-03] d Energy = 0.2176619E-03-0.102E-03 d Force =-0.3691085E+00[-0.369E+00,-0.370E+00] d Ewald =-0.6391431E+00 0.270E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3403311E-02 (-0.8973866E-01) number of electron 319.9999992 magnetization augmentation part 24.5208078 magnetization free energy = -0.505703730031E+03 energy without entropy= -0.505703730031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1022256E-02 (-0.1713105E-02) number of electron 319.9999992 magnetization augmentation part 24.5148722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 1.1416 free energy = -0.505704752287E+03 energy without entropy= -0.505704752287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2428461E-03 (-0.4406995E-04) number of electron 319.9999992 magnetization augmentation part 24.5135762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 1.0392 1.9695 free energy = -0.505704509441E+03 energy without entropy= -0.505704509441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4954835E-04 (-0.2263307E-04) number of electron 319.9999992 magnetization augmentation part 24.5144779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 2.2856 1.0429 1.0429 free energy = -0.505704459893E+03 energy without entropy= -0.505704459893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.5547590E-06 (-0.3355607E-05) number of electron 319.9999992 magnetization augmentation part 24.5144779 magnetization free energy = -0.505704460448E+03 energy without entropy= -0.505704460448E+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 -38.8941 2 -38.8941 3 -39.2236 4 -39.2236 5 -95.6767 6 -95.6767 7 -95.6767 8 -95.6767 9 -75.3556 10 -75.3556 11 -75.3556 12 -75.3556 13 -75.2692 14 -75.2692 15 -75.2692 16 -75.2692 17 -75.2860 18 -75.2860 19 -75.2860 20 -75.2860 21 -75.3225 22 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0.000000 0.000000 -0.000000 -1.86946 -0.00000 11.93403 0.000000 0.000000 -0.000000 4.00017 3.16215 5.95130 -0.000000 -0.008145 0.000000 7.06560 0.44558 17.86961 0.000000 0.008145 -0.000000 8.12760 3.22177 2.91272 0.007594 -0.016229 -0.004458 9.74252 3.22177 8.95844 -0.007594 -0.016229 0.004458 2.93816 0.38595 20.90819 -0.007594 0.016229 0.004458 1.32324 0.38595 14.86246 0.007594 0.016229 -0.004458 2.18526 0.67830 3.23066 -0.009267 0.010020 -0.001634 5.81508 0.67830 8.67194 0.009267 0.010020 0.001634 8.88051 2.92942 20.59025 0.009267 -0.010020 0.001634 5.25069 2.92942 15.14897 -0.009267 -0.010020 -0.001634 9.15612 3.18499 3.97759 0.018826 -0.007065 0.006648 8.71400 3.18499 7.89357 -0.018826 -0.007065 -0.006648 1.90964 0.42274 19.84331 -0.018826 0.007065 -0.006648 2.35176 0.42274 15.92734 0.018826 0.007065 0.006648 8.76040 3.53866 1.58783 0.025378 0.011228 -0.010284 9.10973 3.53866 10.28333 -0.025378 0.011228 0.010284 2.30537 0.06906 22.23307 -0.025378 -0.011228 0.010284 1.95604 0.06906 13.53758 0.025378 -0.011228 -0.010284 7.44878 1.89578 2.79846 -0.012548 0.004414 -0.000648 10.42134 1.89578 9.07270 0.012548 0.004414 0.000648 3.61698 1.71194 21.02245 0.012548 -0.004414 0.000648 0.64442 1.71194 14.74820 -0.012548 -0.004414 -0.000648 10.58495 1.59035 1.05202 0.009512 0.021511 0.024615 7.28517 1.59035 10.81915 -0.009512 0.021511 -0.024615 0.48081 2.01737 22.76889 -0.009512 -0.021511 -0.024615 3.78059 2.01737 13.00176 0.009512 -0.021511 0.024615 4.99256 2.38161 1.64895 0.006712 -0.017213 0.014332 3.00777 2.38161 10.25364 -0.006712 -0.017213 -0.014332 6.07321 1.22611 22.17196 -0.006712 0.017213 -0.014332 8.05799 1.22611 13.56726 0.006712 0.017213 0.014332 7.90280 0.39905 0.47174 -0.003489 0.021609 -0.011231 0.09753 0.39905 11.43085 0.003489 0.021609 0.011231 3.16297 3.20867 23.34916 0.003489 -0.021609 0.011231 10.96823 3.20867 12.39005 -0.003489 -0.021609 -0.011231 7.64053 1.05635 6.67368 0.002503 0.019424 0.028332 10.22959 1.05635 5.19749 -0.002503 0.019424 -0.028332 3.42523 2.55138 17.14723 -0.002503 -0.019424 -0.028332 0.83617 2.55138 18.62342 0.002503 -0.019424 0.028332 2.67866 1.77676 6.70437 0.013084 -0.008579 0.006402 5.32167 1.77676 5.19822 -0.013084 -0.008579 -0.006402 8.38710 1.83096 17.11653 -0.013084 0.008579 -0.006402 5.74410 1.83096 18.62268 0.013084 0.008579 0.006402 12.71093 3.18311 4.22127 -0.005090 0.002352 -0.007350 5.15920 3.18311 7.64990 0.005090 0.002352 0.007350 -1.64516 0.42461 19.59964 0.005090 -0.002352 0.007350 5.90657 0.42461 16.17101 -0.005090 -0.002352 -0.007350 11.10752 1.36497 1.85700 0.025007 -0.017904 -0.000645 6.76261 1.36497 10.01416 -0.025007 -0.017904 0.000645 -0.04175 2.24275 21.96391 -0.025007 0.017904 0.000645 4.30316 2.24275 13.80674 0.025007 0.017904 -0.000645 9.97904 2.33966 1.27484 -0.007390 0.004111 -0.011462 7.89108 2.33966 10.59633 0.007390 0.004111 0.011462 1.08672 1.26806 22.54607 0.007390 -0.004111 0.011462 3.17468 1.26806 13.22458 -0.007390 -0.004111 -0.011462 4.51452 1.51936 1.56116 -0.016307 0.010623 -0.001725 3.48581 1.51936 10.34143 0.016307 0.010623 0.001725 6.55125 2.08836 22.25974 0.016307 -0.010623 0.001725 7.57995 2.08836 13.47947 -0.016307 -0.010623 -0.001725 5.81477 2.18539 2.15428 0.012090 0.016594 0.022674 2.18556 2.18539 9.74832 -0.012090 0.016594 -0.022674 5.25100 1.42234 21.66663 -0.012090 -0.016594 -0.022674 8.88020 1.42234 14.07259 0.012090 -0.016594 0.022674 7.64767 0.99011 1.21360 -0.017144 -0.000653 -0.017410 0.35266 0.99011 10.68900 0.017144 -0.000653 0.017410 3.41809 2.61761 22.60731 0.017144 0.000653 0.017410 10.71311 2.61761 13.13191 -0.017144 0.000653 -0.017410 3.40154 0.26687 23.73385 0.000810 0.014210 0.013411 0.85987 0.26687 12.03680 -0.000810 0.014210 -0.013411 7.66423 3.34085 0.08705 -0.000810 -0.014210 -0.013411 10.20589 3.34085 11.78411 0.000810 -0.014210 0.013411 7.04196 0.70599 7.38426 -0.014643 -0.012476 -0.003213 0.95837 0.70599 4.51834 0.014643 -0.012476 0.003213 4.02380 2.90173 16.43665 0.014643 0.012476 0.003213 10.10740 2.90173 19.30257 -0.014643 0.012476 -0.003213 8.06226 1.85940 7.08874 0.020017 0.012576 0.004320 9.80786 1.85940 4.78242 -0.020017 0.012576 -0.004320 3.00350 1.74832 16.73217 -0.020017 -0.012576 -0.004320 1.25790 1.74832 19.03848 0.020017 -0.012576 0.004320 3.01387 0.97726 7.17976 -0.025993 0.001928 -0.020727 4.98646 0.97726 4.72283 0.025993 0.001928 0.020727 8.05190 2.63046 16.64114 0.025993 -0.001928 0.020727 6.07930 2.63046 19.09807 -0.025993 -0.001928 -0.020727 1.82511 1.54057 6.26858 0.004137 -0.011751 0.010021 6.17522 1.54057 5.63401 -0.004137 -0.011751 -0.010021 9.24066 2.06716 17.55232 -0.004137 0.011751 -0.010021 4.89054 2.06716 18.18689 0.004137 0.011751 0.010021 2.71539 2.36941 3.71408 0.011365 0.016337 -0.004897 5.28495 2.36941 8.18851 -0.011365 0.016337 0.004897 8.35038 1.23832 20.10683 -0.011365 -0.016337 0.004897 5.78082 1.23832 15.63239 0.011365 -0.016337 -0.004897 7.71316 0.37192 3.65809 0.001357 -0.015812 -0.014399 0.28717 0.37192 8.24451 -0.001357 -0.015812 0.014399 3.35260 3.23580 20.16282 -0.001357 0.015812 0.014399 10.77859 3.23580 15.57640 0.001357 0.015812 -0.014399 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5839610180 eV energy without entropy= -511.5839610180 energy(sigma->0) = -511.58396102 d Force = 0.1776335E-02[ 0.856E-03, 0.270E-02] d Energy = 0.1754024E-02 0.223E-04 d Force = 0.8461982E+00[ 0.845E+00, 0.848E+00] d Ewald = 0.6564413E-02 0.840E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001754 1 .order -0.001739 -0.002811 -0.000666 (g-gl).g = 0.724E-02 g.g = 0.854E-02 gl.gl = 0.901E-02 g(Force) = 0.840E-02 g(Stress)= 0.138E-03 ortho =-0.254E-03 gamma = 0.80356 trial = 0.33724 opt step = 0.44202 (harmonic = 0.44202) maximal distance =0.00440741 next E = -511.584049 (d E = -0.00184) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7670000E-03 (-0.8665985E-02) number of electron 319.9999992 magnetization augmentation part 24.5155938 magnetization free energy = -0.505705226893E+03 energy without entropy= -0.505705226893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1029335E-03 (-0.1675146E-03) number of electron 319.9999992 magnetization augmentation part 24.5137622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1549 1.1549 free energy = -0.505705329826E+03 energy without entropy= -0.505705329826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2286454E-04 (-0.4006406E-05) number of electron 319.9999992 magnetization augmentation part 24.5133954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5279 1.0308 2.0250 free energy = -0.505705306962E+03 energy without entropy= -0.505705306962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.5149785E-05 (-0.2103691E-05) number of electron 319.9999992 magnetization augmentation part 24.5133954 magnetization free energy = -0.505705301812E+03 energy without entropy= -0.505705301812E+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 -38.8949 2 -38.8949 3 -39.2273 4 -39.2273 5 -95.6768 6 -95.6768 7 -95.6768 8 -95.6768 9 -75.3557 10 -75.3557 11 -75.3557 12 -75.3557 13 -75.2712 14 -75.2712 15 -75.2712 16 -75.2712 17 -75.2845 18 -75.2845 19 -75.2845 20 -75.2845 21 -75.3211 22 -75.3211 23 -75.3211 24 -75.3211 25 -75.2186 26 -75.2186 27 -75.2186 28 -75.2186 29 -75.0895 30 -75.0895 31 -75.0895 32 -75.0895 33 -75.2844 34 -75.2843 35 -75.2844 36 -75.2843 37 -75.6997 38 -75.6997 39 -75.6997 40 -75.6997 41 -75.2918 42 -75.2918 43 -75.2918 44 -75.2918 45 -75.4188 46 -75.4188 47 -75.4188 48 -75.4188 49 -38.8229 50 -38.8229 51 -38.8229 52 -38.8229 53 -38.7383 54 -38.7383 55 -38.7383 56 -38.7383 57 -38.5723 58 -38.5723 59 -38.5723 60 -38.5723 61 -38.7291 62 -38.7291 63 -38.7291 64 -38.7291 65 -38.9408 66 -38.9408 67 -38.9408 68 -38.9408 69 -38.8755 70 -38.8755 71 -38.8755 72 -38.8755 73 -39.0693 74 -39.0693 75 -39.0693 76 -39.0693 77 -38.9206 78 -38.9206 79 -38.9206 80 -38.9206 81 -38.7322 82 -38.7322 83 -38.7322 84 -38.7322 85 -38.8200 86 -38.8200 87 -38.8200 88 -38.8200 89 -39.0034 90 -39.0034 91 -39.0034 92 -39.0034 93 -38.8927 94 -38.8927 95 -38.8927 96 -38.8927 E-fermi : -1.1975 XC(G=0): -8.3851 alpha+bet : -6.8547 Fermi energy: -1.1975483038 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-0.00000 -0.00000 0.000000 0.000000 0.000000 -1.86905 -0.00000 11.93489 0.000000 0.000000 0.000000 3.99976 3.16217 5.95180 -0.000000 -0.005255 0.000000 7.06500 0.44609 17.87105 0.000000 0.005255 -0.000000 8.12692 3.22223 2.91313 -0.001981 -0.021425 -0.021159 9.74118 3.22223 8.95919 0.001981 -0.021425 0.021159 2.93784 0.38604 20.90973 0.001981 0.021425 0.021159 1.32357 0.38604 14.86367 -0.001981 0.021425 -0.021159 2.18507 0.67816 3.23074 -0.008897 0.012250 -0.000779 5.81446 0.67816 8.67287 0.008897 0.012250 0.000779 8.87969 2.93010 20.59212 0.008897 -0.012250 0.000779 5.25030 2.93010 15.14999 -0.008897 -0.012250 -0.000779 9.15525 3.18563 3.97793 0.023779 -0.007423 0.011309 8.71285 3.18563 7.89439 -0.023779 -0.007423 -0.011309 1.90951 0.42263 19.84493 -0.023779 0.007423 -0.011309 2.35191 0.42263 15.92847 0.023779 0.007423 0.011309 8.75966 3.53913 1.58788 0.021317 0.008528 0.000475 9.10844 3.53913 10.28444 -0.021317 0.008528 -0.000475 2.30510 0.06913 22.23498 -0.021317 -0.008528 -0.000475 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0.010074 -0.005510 3.42479 2.55205 17.14782 -0.003381 -0.010074 -0.005510 0.83662 2.55205 18.62558 0.003381 -0.010074 0.005510 2.67749 1.77726 6.70450 0.033501 -0.017169 0.019212 5.32203 1.77726 5.19910 -0.033501 -0.017169 -0.019212 8.38726 1.83100 17.11835 -0.033501 0.017169 -0.019212 5.74273 1.83100 18.62375 0.033501 0.017169 0.019212 12.70970 3.18363 4.22149 -0.008631 0.002053 -0.018111 5.15840 3.18363 7.65083 0.008631 0.002053 0.018111 -1.64494 0.42463 19.60137 0.008631 -0.002053 0.018111 5.90636 0.42463 16.17203 -0.008631 -0.002053 -0.018111 11.10614 1.36542 1.85711 0.023760 -0.018271 -0.004119 6.76196 1.36542 10.01521 -0.023760 -0.018271 0.004119 -0.04138 2.24284 21.96575 -0.023760 0.018271 0.004119 4.30280 2.24284 13.80764 0.023760 0.018271 -0.004119 9.97784 2.33999 1.27468 -0.008823 0.005727 -0.011517 7.89026 2.33999 10.59763 0.008823 0.005727 0.011517 1.08692 1.26827 22.54817 0.008823 -0.005727 0.011517 3.17449 1.26827 13.22522 -0.008823 -0.005727 -0.011517 4.51345 1.51997 1.56113 -0.015036 0.012342 -0.001335 3.48608 1.51997 10.34248 0.015036 0.012342 0.001335 6.55131 2.08830 22.26173 0.015036 -0.012342 0.001335 7.57868 2.08830 13.48038 -0.015036 -0.012342 -0.001335 5.81350 2.18570 2.15490 0.011824 0.017703 0.021663 2.18602 2.18570 9.74870 -0.011824 0.017703 -0.021663 5.25125 1.42256 21.66796 -0.011824 -0.017703 -0.021663 8.87874 1.42256 14.07415 0.011824 -0.017703 0.021663 7.64634 0.99038 1.21361 -0.016114 -0.000157 -0.016936 0.35318 0.99038 10.69000 0.016114 -0.000157 0.016936 3.41841 2.61789 22.60925 0.016114 0.000157 0.016936 10.71158 2.61789 13.13286 -0.016114 0.000157 -0.016936 3.40089 0.26759 23.73531 0.009680 0.014785 0.018899 0.86053 0.26759 12.03808 -0.009680 0.014785 -0.018899 7.66387 3.34067 0.08754 -0.009680 -0.014785 -0.018899 10.20423 3.34067 11.78478 0.009680 -0.014785 0.018899 7.04142 0.70593 7.38514 -0.022768 -0.016819 0.009254 0.95810 0.70593 4.51847 0.022768 -0.016819 -0.009254 4.02334 2.90234 16.43772 0.022768 0.016819 -0.009254 10.10665 2.90234 19.30439 -0.022768 0.016819 0.009254 8.06105 1.85945 7.08920 0.027197 0.024663 0.013081 9.80705 1.85945 4.78311 -0.027197 0.024663 -0.013081 3.00371 1.74881 16.73365 -0.027197 -0.024663 -0.013081 1.25771 1.74881 19.03974 0.027197 -0.024663 0.013081 3.01271 0.97753 7.18013 -0.029563 0.012621 -0.026174 4.98681 0.97753 4.72347 0.029563 0.012621 0.026174 8.05205 2.63074 16.64272 0.029563 -0.012621 0.026174 6.07794 2.63074 19.09938 -0.029563 -0.012621 -0.026174 1.82479 1.54068 6.26803 -0.009153 -0.014713 0.004150 6.17473 1.54068 5.63557 0.009153 -0.014713 -0.004150 9.23997 2.06758 17.55482 0.009153 0.014713 -0.004150 4.89002 2.06758 18.18728 -0.009153 0.014713 0.004150 2.71542 2.36999 3.71368 0.012674 0.022424 0.001388 5.28411 2.36999 8.18993 -0.012674 0.022424 -0.001388 8.34934 1.23827 20.10918 -0.012674 -0.022424 -0.001388 5.78065 1.23827 15.63293 0.012674 -0.022424 0.001388 7.71246 0.37205 3.65802 0.002708 -0.022074 -0.007295 0.28706 0.37205 8.24559 -0.002708 -0.022074 0.007295 3.35229 3.23621 20.16484 -0.002708 0.022074 0.007295 10.77770 3.23621 15.57727 0.002708 0.022074 -0.007295 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5840642985 eV energy without entropy= -511.5840642985 energy(sigma->0) = -511.58406430 d Force = 0.1622891E-03[ 0.587E-04, 0.266E-03] d Energy = 0.1032805E-03 0.590E-04 d Force = 0.2624838E+00[ 0.262E+00, 0.263E+00] d Ewald = 0.1836117E-02 0.261E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1741745E-02 (-0.1760610E-01) number of electron 319.9999993 magnetization augmentation part 24.5163845 magnetization free energy = -0.505707048706E+03 energy without entropy= -0.505707048706E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2384259E-03 (-0.3507087E-03) number of electron 319.9999993 magnetization augmentation part 24.5140395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0167 1.0167 free energy = -0.505707287132E+03 energy without entropy= -0.505707287132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2889108E-04 (-0.6295195E-05) number of electron 319.9999993 magnetization augmentation part 24.5134871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5703 1.0355 2.1051 free energy = -0.505707258241E+03 energy without entropy= -0.505707258241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.9455460E-05 (-0.4331633E-05) number of electron 319.9999993 magnetization augmentation part 24.5134871 magnetization free energy = -0.505707248786E+03 energy without entropy= -0.505707248786E+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 -38.9000 2 -38.9000 3 -39.2323 4 -39.2323 5 -95.6769 6 -95.6769 7 -95.6769 8 -95.6769 9 -75.3523 10 -75.3523 11 -75.3523 12 -75.3523 13 -75.2684 14 -75.2684 15 -75.2684 16 -75.2684 17 -75.2836 18 -75.2836 19 -75.2836 20 -75.2836 21 -75.3245 22 -75.3245 23 -75.3245 24 -75.3245 25 -75.2180 26 -75.2180 27 -75.2180 28 -75.2180 29 -75.0904 30 -75.0904 31 -75.0904 32 -75.0904 33 -75.2874 34 -75.2874 35 -75.2874 36 -75.2874 37 -75.7002 38 -75.7002 39 -75.7002 40 -75.7002 41 -75.2961 42 -75.2961 43 -75.2961 44 -75.2961 45 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2.00000 13 -20.1094 2.00000 14 -20.1013 2.00000 15 -20.0955 2.00000 16 -20.0778 2.00000 17 -20.0123 2.00000 18 -20.0073 2.00000 19 -20.0005 2.00000 20 -19.9620 2.00000 21 -19.9492 2.00000 22 -19.9310 2.00000 23 -19.9224 2.00000 24 -19.8907 2.00000 25 -19.8720 2.00000 26 -19.8708 2.00000 27 -19.7880 2.00000 28 -19.7785 2.00000 29 -19.7605 2.00000 30 -19.7507 2.00000 31 -19.7445 2.00000 32 -19.7271 2.00000 33 -19.6712 2.00000 34 -19.6683 2.00000 35 -19.6678 2.00000 36 -19.6608 2.00000 37 -19.6344 2.00000 38 -19.6066 2.00000 39 -19.5765 2.00000 40 -19.5583 2.00000 41 -9.9599 2.00000 42 -9.9271 2.00000 43 -9.8956 2.00000 44 -9.8607 2.00000 45 -8.7114 2.00000 46 -8.7036 2.00000 47 -8.5707 2.00000 48 -8.5530 2.00000 49 -8.5378 2.00000 50 -8.5302 2.00000 51 -8.4745 2.00000 52 -8.4609 2.00000 53 -8.3850 2.00000 54 -8.3722 2.00000 55 -8.3132 2.00000 56 -8.2720 2.00000 57 -8.2559 2.00000 58 -8.2345 2.00000 59 -8.1848 2.00000 60 -8.1397 2.00000 61 -7.9845 2.00000 62 -7.9828 2.00000 63 -7.9586 2.00000 64 -7.9156 2.00000 65 -7.8315 2.00000 66 -7.8090 2.00000 67 -7.8061 2.00000 68 -7.7951 2.00000 69 -7.2092 2.00000 70 -7.1971 2.00000 71 -7.1564 2.00000 72 -7.1545 2.00000 73 -6.9807 2.00000 74 -6.9150 2.00000 75 -6.7574 2.00000 76 -6.6635 2.00000 77 -6.5493 2.00000 78 -6.5182 2.00000 79 -6.4198 2.00000 80 -6.4159 2.00000 81 -5.9407 2.00000 82 -5.9358 2.00000 83 -5.8638 2.00000 84 -5.8489 2.00000 85 -5.4528 2.00000 86 -5.4355 2.00000 87 -5.2635 2.00000 88 -5.2347 2.00000 89 -5.0409 2.00000 90 -5.0354 2.00000 91 -4.8581 2.00000 92 -4.7739 2.00000 93 -4.7518 2.00000 94 -4.7406 2.00000 95 -4.6818 2.00000 96 -4.6738 2.00000 97 -4.5960 2.00000 98 -4.5834 2.00000 99 -4.5712 2.00000 100 -4.4560 2.00000 101 -4.4519 2.00000 102 -4.4193 2.00000 103 -4.3135 2.00000 104 -4.2925 2.00000 105 -3.8172 2.00000 106 -3.7789 2.00000 107 -3.7556 2.00000 108 -3.7445 2.00000 109 -3.7263 2.00000 110 -3.6846 2.00000 111 -3.6728 2.00000 112 -3.6615 2.00000 113 -3.5790 2.00000 114 -3.5494 2.00000 115 -3.5014 2.00000 116 -3.4506 2.00000 117 -3.3872 2.00000 118 -3.3708 2.00000 119 -3.3650 2.00000 120 -3.3543 2.00000 121 -3.3365 2.00000 122 -3.3238 2.00000 123 -3.3128 2.00000 124 -3.3116 2.00000 125 -3.0800 2.00000 126 -3.0789 2.00000 127 -3.0395 2.00000 128 -3.0303 2.00000 129 -2.7985 2.00000 130 -2.7963 2.00000 131 -2.4096 2.00000 132 -2.3987 2.00000 133 -2.3786 2.00000 134 -2.3496 2.00000 135 -2.3390 2.00000 136 -2.3101 2.00000 137 -2.2381 2.00000 138 -2.2055 2.00000 139 -2.1495 2.00000 140 -2.1455 2.00000 141 -2.1215 2.00000 142 -2.0405 2.00000 143 -2.0182 2.00000 144 -1.9575 2.00000 145 -1.7819 2.00000 146 -1.7668 2.00000 147 -1.7559 2.00000 148 -1.7453 2.00000 149 -1.7099 2.00000 150 -1.7010 2.00000 151 -1.6983 2.00000 152 -1.6839 2.00000 153 -1.6790 2.00000 154 -1.6764 2.00000 155 -1.6763 2.00000 156 -1.6614 2.00000 157 -1.6263 2.00000 158 -1.5682 2.00000 159 -1.5127 2.00000 160 -1.4863 2.00000 161 3.9272 0.00000 162 4.3704 0.00000 163 4.4024 0.00000 164 5.2351 0.00000 165 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5850001246 eV energy without entropy= -511.5850001246 energy(sigma->0) = -511.58500012 d Force = 0.9502960E-03[ 0.642E-03, 0.126E-02] d Energy = 0.9358261E-03 0.145E-04 d Force = 0.6117369E+00[ 0.611E+00, 0.613E+00] d Ewald = 0.2310297E+00 0.381E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000936 1 .order -0.000896 -0.001191 -0.000600 (g-gl).g = 0.335E-02 g.g = 0.343E-02 gl.gl = 0.854E-02 g(Force) = 0.330E-02 g(Stress)= 0.132E-03 ortho =-0.261E-03 gamma = 0.39181 trial = 0.35820 opt step = 0.57740 (harmonic = 0.72186) maximal distance =0.00276009 next E = -511.585193 (d E = -0.00113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8266047E-03 (-0.6618027E-02) number of electron 319.9999993 magnetization augmentation part 24.5154359 magnetization free energy = -0.505708084846E+03 energy without entropy= -0.505708084846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.9061293E-04 (-0.1330643E-03) number of electron 319.9999993 magnetization augmentation part 24.5139665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 1.0203 free energy = -0.505708175459E+03 energy without entropy= -0.505708175459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1040556E-04 (-0.2252044E-05) number of electron 319.9999993 magnetization augmentation part 24.5136961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5786 1.0230 2.1341 free energy = -0.505708165053E+03 energy without entropy= -0.505708165053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.3604506E-05 (-0.1713768E-05) number of electron 319.9999993 magnetization augmentation part 24.5136961 magnetization free energy = -0.505708161449E+03 energy without entropy= -0.505708161449E+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 -38.9036 2 -38.9036 3 -39.2353 4 -39.2353 5 -95.6768 6 -95.6768 7 -95.6768 8 -95.6768 9 -75.3498 10 -75.3498 11 -75.3498 12 -75.3498 13 -75.2666 14 -75.2666 15 -75.2666 16 -75.2666 17 -75.2837 18 -75.2837 19 -75.2837 20 -75.2837 21 -75.3267 22 -75.3267 23 -75.3267 24 -75.3267 25 -75.2174 26 -75.2174 27 -75.2174 28 -75.2174 29 -75.0911 30 -75.0911 31 -75.0911 32 -75.0911 33 -75.2890 34 -75.2890 35 -75.2890 36 -75.2890 37 -75.6996 38 -75.6996 39 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----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5852944599 eV energy without entropy= -511.5852944599 energy(sigma->0) = -511.58529446 d Force = 0.2948578E-03[ 0.197E-03, 0.393E-03] d Energy = 0.2943353E-03 0.522E-06 d Force = 0.3735438E+00[ 0.373E+00, 0.374E+00] d Ewald = 0.1405770E+00 0.233E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8851443E-03 (-0.2637044E-01) number of electron 319.9999994 magnetization augmentation part 24.5171349 magnetization free energy = -0.505709050198E+03 energy without entropy= -0.505709050198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.3593256E-03 (-0.5265969E-03) number of electron 319.9999994 magnetization augmentation part 24.5142808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 1.0208 free energy = -0.505709409523E+03 energy without entropy= -0.505709409523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4265312E-04 (-0.9497259E-05) number of electron 319.9999994 magnetization augmentation part 24.5135932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5664 1.0343 2.0985 free energy = -0.505709366870E+03 energy without entropy= -0.505709366870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1364474E-04 (-0.6369651E-05) number of electron 319.9999994 magnetization augmentation part 24.5139555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4579 2.3865 0.9936 0.9936 free energy = -0.505709353225E+03 energy without entropy= -0.505709353225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2292327E-06 (-0.1094633E-05) number of electron 319.9999994 magnetization augmentation part 24.5139555 magnetization free energy = -0.505709353455E+03 energy without entropy= -0.505709353455E+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 -38.9108 2 -38.9108 3 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0.133E-13 -.533E-14 0.105E-11 0.750E-12 -.737E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 -1.86821 -0.00000 11.93900 0.000000 0.000000 -0.000000 3.99848 3.16134 5.95393 0.000000 0.014209 -0.000000 7.06285 0.44820 17.87737 -0.000000 -0.014209 0.000000 8.12510 3.22221 2.91350 0.021767 0.065881 0.014607 9.73701 3.22221 8.96324 -0.021767 0.065881 -0.014607 2.93623 0.38732 20.91781 -0.021767 -0.065881 -0.014607 1.32431 0.38732 14.86807 0.021767 -0.065881 0.014607 2.18404 0.67810 3.23112 0.031727 -0.025742 -0.016208 5.81291 0.67810 8.67675 -0.031727 -0.025742 0.016208 8.87728 2.93144 20.60019 -0.031727 0.025742 0.016208 5.24841 2.93144 15.15456 0.031727 0.025742 -0.016208 9.15406 3.18704 3.97963 -0.024093 -0.014643 -0.040110 8.70805 3.18704 7.89710 0.024093 -0.014643 0.040110 1.90726 0.42250 19.85167 0.024093 0.014643 0.040110 2.35327 0.42250 15.93420 -0.024093 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-0.007232 0.015396 0.012226 5.78071 1.23673 15.63578 0.007232 0.015396 -0.012226 7.71074 0.37137 3.65730 0.005157 -0.003417 -0.008049 0.28621 0.37137 8.25057 -0.005157 -0.003417 0.008049 3.35058 3.23816 20.17401 -0.005157 0.003417 0.008049 10.77511 3.23816 15.58074 0.005157 0.003417 -0.008049 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5852510339 eV energy without entropy= -511.5852510339 energy(sigma->0) = -511.58525103 d Force =-0.4370490E-04[-0.482E-03, 0.394E-03] d Energy =-0.4342607E-04-0.279E-06 d Force = 0.7448445E+00[ 0.743E+00, 0.746E+00] d Ewald = 0.2791335E+00 0.466E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6775316E-03 (-0.8693873E-02) number of electron 319.9999994 magnetization augmentation part 24.5119656 magnetization free energy = -0.505708675694E+03 energy without entropy= -0.505708675694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1134372E-03 (-0.1717526E-03) number of electron 319.9999994 magnetization augmentation part 24.5136371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 1.0316 free energy = -0.505708789131E+03 energy without entropy= -0.505708789131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.1467029E-04 (-0.3279921E-05) number of electron 319.9999994 magnetization augmentation part 24.5140060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5558 1.0386 2.0730 free energy = -0.505708774461E+03 energy without entropy= -0.505708774461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.3791582E-05 (-0.2043949E-05) number of electron 319.9999994 magnetization augmentation part 24.5140060 magnetization free energy = -0.505708770669E+03 energy without entropy= -0.505708770669E+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 -38.9070 2 -38.9069 3 -39.2376 4 -39.2376 5 -95.6764 6 -95.6764 7 -95.6764 8 -95.6764 9 -75.3470 10 -75.3470 11 -75.3470 12 -75.3470 13 -75.2651 14 -75.2651 15 -75.2651 16 -75.2651 17 -75.2847 18 -75.2847 19 -75.2847 20 -75.2847 21 -75.3288 22 -75.3289 23 -75.3288 24 -75.3289 25 -75.2171 26 -75.2171 27 -75.2171 28 -75.2171 29 -75.0920 30 -75.0920 31 -75.0920 32 -75.0920 33 -75.2903 34 -75.2903 35 -75.2903 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20.17173 -0.004638 0.008143 0.007964 10.77576 3.23768 15.57987 0.004638 0.008143 -0.007964 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5853784283 eV energy without entropy= -511.5853784283 energy(sigma->0) = -511.58537843 d Force = 0.1161496E-03[-0.445E-04, 0.277E-03] d Energy = 0.1273944E-03-0.112E-04 d Force =-0.4283313E+00[-0.429E+00,-0.428E+00] d Ewald =-0.1603799E+00-0.268E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1279288E-02 (-0.1902790E-01) number of electron 319.9999994 magnetization augmentation part 24.5128121 magnetization free energy = -0.505710053748E+03 energy without entropy= -0.505710053748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3189201E-03 (-0.3779930E-03) number of electron 319.9999994 magnetization augmentation part 24.5118159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0637 1.0637 free energy = -0.505710372669E+03 energy without entropy= -0.505710372669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3495490E-04 (-0.6506262E-05) number of electron 319.9999994 magnetization augmentation part 24.5122626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 1.0221 1.8510 free energy = -0.505710337714E+03 energy without entropy= -0.505710337714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.7875049E-05 (-0.3865824E-05) number of electron 319.9999994 magnetization augmentation part 24.5122626 magnetization free energy = -0.505710329839E+03 energy without entropy= -0.505710329839E+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 -38.9095 2 -38.9095 3 -39.2384 4 -39.2384 5 -95.6769 6 -95.6769 7 -95.6769 8 -95.6769 9 -75.3500 10 -75.3500 11 -75.3500 12 -75.3500 13 -75.2679 14 -75.2679 15 -75.2679 16 -75.2679 17 -75.2865 18 -75.2865 19 -75.2865 20 -75.2865 21 -75.3236 22 -75.3236 23 -75.3236 24 -75.3236 25 -75.2154 26 -75.2154 27 -75.2154 28 -75.2154 29 -75.0906 30 -75.0906 31 -75.0906 32 -75.0906 33 -75.2922 34 -75.2922 35 -75.2922 36 -75.2922 37 -75.6948 38 -75.6948 39 -75.6948 40 -75.6948 41 -75.3026 42 -75.3026 43 -75.3026 44 -75.3026 45 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5862348595 eV energy without entropy= -511.5862348595 energy(sigma->0) = -511.58623486 d Force = 0.8576636E-03[ 0.489E-03, 0.123E-02] d Energy = 0.8564312E-03 0.123E-05 d Force = 0.2593601E+00[ 0.259E+00, 0.260E+00] d Ewald = 0.1319752E+00 0.127E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000856 1 .order -0.000845 -0.001219 -0.000471 (g-gl).g = 0.362E-02 g.g = 0.368E-02 gl.gl = 0.343E-02 g(Force) = 0.365E-02 g(Stress)= 0.352E-04 ortho = 0.122E-03 gamma = 1.05493 trial = 0.31982 opt step = 0.52122 (harmonic = 0.52122) maximal distance =0.00256574 next E = -511.586372 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5170348E-03 (-0.7563372E-02) number of electron 319.9999995 magnetization augmentation part 24.5117744 magnetization free energy = -0.505710854749E+03 energy without entropy= -0.505710854749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1289197E-03 (-0.1504689E-03) number of electron 319.9999995 magnetization augmentation part 24.5110833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 1.0747 free energy = -0.505710983668E+03 energy without entropy= -0.505710983668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1246979E-04 (-0.2585160E-05) number of electron 319.9999995 magnetization augmentation part 24.5113763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 1.0032 1.8894 free energy = -0.505710971198E+03 energy without entropy= -0.505710971198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2630291E-05 (-0.1448916E-05) number of electron 319.9999995 magnetization augmentation part 24.5113763 magnetization free energy = -0.505710968568E+03 energy without entropy= -0.505710968568E+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 -38.9113 2 -38.9113 3 -39.2389 4 -39.2389 5 -95.6773 6 -95.6773 7 -95.6773 8 -95.6773 9 -75.3513 10 -75.3513 11 -75.3513 12 -75.3513 13 -75.2698 14 -75.2698 15 -75.2698 16 -75.2698 17 -75.2886 18 -75.2886 19 -75.2886 20 -75.2886 21 -75.3202 22 -75.3202 23 -75.3202 24 -75.3202 25 -75.2140 26 -75.2140 27 -75.2140 28 -75.2140 29 -75.0900 30 -75.0900 31 -75.0900 32 -75.0900 33 -75.2930 34 -75.2930 35 -75.2930 36 -75.2930 37 -75.6918 38 -75.6918 39 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0.002044 0.020976 0.012164 3.00508 0.97834 7.18068 0.001178 -0.010489 0.001333 4.99064 0.97834 4.72783 -0.001178 -0.010489 -0.001333 8.05447 2.63144 16.65195 -0.001178 0.010489 -0.001333 6.06891 2.63144 19.10481 0.001178 0.010489 0.001333 1.82264 1.53978 6.26605 -0.014884 0.001448 -0.000269 6.17308 1.53978 5.64246 0.014884 0.001448 0.000269 9.23691 2.07000 17.56658 0.014884 -0.001448 0.000269 4.88646 2.07000 18.19018 -0.014884 -0.001448 -0.000269 2.71666 2.37340 3.71153 0.008228 -0.007358 -0.002919 5.27906 2.37340 8.19698 -0.008228 -0.007358 0.002919 8.34288 1.23638 20.12111 -0.008228 0.007358 0.002919 5.78049 1.23638 15.63565 0.008228 0.007358 -0.002919 7.71001 0.37096 3.65662 0.005331 0.017374 -0.016860 0.28571 0.37096 8.25189 -0.005331 0.017374 0.016860 3.34953 3.23882 20.17601 -0.005331 -0.017374 0.016860 10.77384 3.23882 15.58075 0.005331 -0.017374 -0.016860 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5864321492 eV energy without entropy= -511.5864321492 energy(sigma->0) = -511.58643215 d Force = 0.1891427E-03[ 0.702E-04, 0.308E-03] d Energy = 0.1972897E-03-0.815E-05 d Force = 0.1627703E+00[ 0.163E+00, 0.163E+00] d Ewald = 0.8242494E-01 0.803E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6107814E-03 (-0.6735743E-02) number of electron 319.9999996 magnetization augmentation part 24.5081938 magnetization free energy = -0.505710360417E+03 energy without entropy= -0.505710360417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.7412307E-04 (-0.1418575E-03) number of electron 319.9999996 magnetization augmentation part 24.5110148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 1.2484 free energy = -0.505710434540E+03 energy without entropy= -0.505710434540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1372589E-04 (-0.7063032E-05) number of electron 319.9999996 magnetization augmentation part 24.5128295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5222 1.0542 1.9901 free energy = -0.505710420814E+03 energy without entropy= -0.505710420814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2178884E-05 (-0.1261968E-05) number of electron 319.9999996 magnetization augmentation part 24.5128295 magnetization free energy = -0.505710418635E+03 energy without entropy= -0.505710418635E+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 -38.9093 2 -38.9093 3 -39.2382 4 -39.2382 5 -95.6756 6 -95.6756 7 -95.6756 8 -95.6756 9 -75.3513 10 -75.3513 11 -75.3513 12 -75.3513 13 -75.2668 14 -75.2668 15 -75.2668 16 -75.2668 17 -75.2860 18 -75.2860 19 -75.2860 20 -75.2860 21 -75.3225 22 -75.3225 23 -75.3225 24 -75.3225 25 -75.2109 26 -75.2109 27 -75.2109 28 -75.2109 29 -75.0885 30 -75.0885 31 -75.0885 32 -75.0885 33 -75.2917 34 -75.2917 35 -75.2917 36 -75.2917 37 -75.6908 38 -75.6908 39 -75.6908 40 -75.6908 41 -75.3026 42 -75.3026 43 -75.3026 44 -75.3026 45 -75.4233 46 -75.4233 47 -75.4233 48 -75.4233 49 -38.8138 50 -38.8138 51 -38.8138 52 -38.8138 53 -38.7271 54 -38.7271 55 -38.7271 56 -38.7271 57 -38.5732 58 -38.5731 59 -38.5732 60 -38.5731 61 -38.7233 62 -38.7233 63 -38.7233 64 -38.7233 65 -38.9505 66 -38.9504 67 -38.9505 68 -38.9504 69 -38.8861 70 -38.8861 71 -38.8861 72 -38.8861 73 -39.0542 74 -39.0542 75 -39.0542 76 -39.0542 77 -38.9013 78 -38.9012 79 -38.9013 80 -38.9012 81 -38.7520 82 -38.7520 83 -38.7520 84 -38.7520 85 -38.8217 86 -38.8217 87 -38.8217 88 -38.8217 89 -39.0148 90 -39.0148 91 -39.0148 92 -39.0148 93 -38.9006 94 -38.9006 95 -38.9006 96 -38.9006 E-fermi : -1.1965 XC(G=0): -8.3848 alpha+bet : -6.8535 Fermi energy: -1.1964859633 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0593 2.00000 2 -24.0581 2.00000 3 -24.0567 2.00000 4 -24.0555 2.00000 5 -20.5826 2.00000 6 -20.5753 2.00000 7 -20.3907 2.00000 8 -20.3600 2.00000 9 -20.2740 2.00000 10 -20.2530 2.00000 11 -20.1411 2.00000 12 -20.1370 2.00000 13 -20.1133 2.00000 14 -20.0995 2.00000 15 -20.0962 2.00000 16 -20.0745 2.00000 17 -20.0121 2.00000 18 -20.0067 2.00000 19 -20.0010 2.00000 20 -19.9591 2.00000 21 -19.9516 2.00000 22 -19.9326 2.00000 23 -19.9209 2.00000 24 -19.8898 2.00000 25 -19.8704 2.00000 26 -19.8694 2.00000 27 -19.7892 2.00000 28 -19.7795 2.00000 29 -19.7609 2.00000 30 -19.7552 2.00000 31 -19.7455 2.00000 32 -19.7325 2.00000 33 -19.6715 2.00000 34 -19.6680 2.00000 35 -19.6638 2.00000 36 -19.6549 2.00000 37 -19.6304 2.00000 38 -19.6044 2.00000 39 -19.5745 2.00000 40 -19.5564 2.00000 41 -9.9577 2.00000 42 -9.9250 2.00000 43 -9.8936 2.00000 44 -9.8589 2.00000 45 -8.7068 2.00000 46 -8.6985 2.00000 47 -8.5682 2.00000 48 -8.5468 2.00000 49 -8.5352 2.00000 50 -8.5262 2.00000 51 -8.4730 2.00000 52 -8.4567 2.00000 53 -8.3841 2.00000 54 -8.3709 2.00000 55 -8.3129 2.00000 56 -8.2712 2.00000 57 -8.2521 2.00000 58 -8.2293 2.00000 59 -8.1851 2.00000 60 -8.1401 2.00000 61 -7.9820 2.00000 62 -7.9812 2.00000 63 -7.9544 2.00000 64 -7.9117 2.00000 65 -7.8333 2.00000 66 -7.8099 2.00000 67 -7.8092 2.00000 68 -7.7993 2.00000 69 -7.2078 2.00000 70 -7.1967 2.00000 71 -7.1565 2.00000 72 -7.1537 2.00000 73 -6.9790 2.00000 74 -6.9139 2.00000 75 -6.7547 2.00000 76 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-1.64477 0.42426 19.61203 0.005468 -0.006789 0.003959 5.90350 0.42426 16.17609 -0.005468 -0.006789 -0.003959 11.10198 1.36546 1.85681 0.005643 -0.000536 -0.005561 6.75540 1.36546 10.02033 -0.005643 -0.000536 0.005561 -0.04392 2.24411 21.97582 -0.005643 0.000536 0.005561 4.30265 2.24411 13.81230 0.005643 0.000536 -0.005561 9.97106 2.34164 1.27241 0.011383 -0.003843 0.008458 7.88632 2.34164 10.60473 -0.011383 -0.003843 -0.008458 1.08699 1.26793 22.56022 -0.011383 0.003843 -0.008458 3.17174 1.26793 13.22790 0.011383 0.003843 0.008458 4.50635 1.52328 1.56084 0.005274 0.004489 0.012844 3.48835 1.52328 10.34764 -0.005274 0.004489 -0.012844 6.55170 2.08629 22.27179 -0.005274 -0.004489 -0.012844 7.56971 2.08629 13.48499 0.005274 -0.004489 0.012844 5.80778 2.18813 2.16017 -0.009694 0.006612 0.008287 2.18692 2.18813 9.74831 0.009694 0.006612 -0.008287 5.25028 1.42144 21.67246 0.009694 -0.006612 -0.008287 8.87113 1.42144 14.08432 -0.009694 -0.006612 0.008287 7.63776 0.99190 1.21181 -0.004278 0.008056 -0.001801 0.35694 0.99190 10.69667 0.004278 0.008056 0.001801 3.42029 2.61767 22.62082 0.004278 -0.008056 0.001801 10.70112 2.61767 13.13596 -0.004278 -0.008056 -0.001801 3.39577 0.27265 23.74417 0.000242 0.000205 -0.004772 0.86296 0.27265 12.04395 -0.000242 0.000205 0.004772 7.66228 3.33692 0.08846 -0.000242 -0.000205 0.004772 10.19510 3.33692 11.78868 0.000242 -0.000205 -0.004772 7.03630 0.70399 7.39057 0.006369 0.010247 0.000193 0.95840 0.70399 4.51791 -0.006369 0.010247 -0.000193 4.02175 2.90558 16.44206 -0.006369 -0.010247 -0.000193 10.09966 2.90558 19.31472 0.006369 -0.010247 0.000193 8.05743 1.86145 7.09327 0.003820 -0.014769 0.016297 9.79995 1.86145 4.78387 -0.003820 -0.014769 -0.016297 3.00062 1.74812 16.73936 -0.003820 0.014769 -0.016297 1.25811 1.74812 19.04876 0.003820 0.014769 0.016297 3.00400 0.97800 7.18048 0.002339 -0.006814 0.000380 4.99070 0.97800 4.72800 -0.002339 -0.006814 -0.000380 8.05405 2.63158 16.65215 -0.002339 0.006814 -0.000380 6.06736 2.63158 19.10464 0.002339 0.006814 0.000380 1.82199 1.53954 6.26560 -0.011869 0.004268 0.000512 6.17271 1.53954 5.64288 0.011869 0.004268 -0.000512 9.23606 2.07004 17.56703 0.011869 -0.004268 -0.000512 4.88535 2.07004 18.18975 -0.011869 -0.004268 0.000512 2.71678 2.37338 3.71102 0.007985 -0.010667 -0.002120 5.27792 2.37338 8.19746 -0.007985 -0.010667 0.002120 8.34128 1.23620 20.12161 -0.007985 0.010667 0.002120 5.78014 1.23620 15.63517 0.007985 0.010667 -0.002120 7.70936 0.37107 3.65591 0.006950 0.002427 -0.002850 0.28534 0.37107 8.25257 -0.006950 0.002427 0.002850 3.34869 3.23851 20.17672 -0.006950 -0.002427 0.002850 10.77272 3.23851 15.58006 0.006950 -0.002427 -0.002850 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5869187959 eV energy without entropy= -511.5869187959 energy(sigma->0) = -511.58691880 d Force = 0.4194439E-03[ 0.278E-03, 0.561E-03] d Energy = 0.4866467E-03-0.672E-04 d Force =-0.7865335E+00[-0.787E+00,-0.786E+00] d Ewald =-0.2223722E+00-0.564E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000487 1 .order -0.000478 -0.000625 -0.000330 (g-gl).g = 0.142E-02 g.g = 0.164E-02 gl.gl = 0.368E-02 g(Force) = 0.142E-02 g(Stress)= 0.214E-03 ortho = 0.257E-03 gamma = 0.38675 trial = 0.36010 opt step = 0.76212 (harmonic = 0.76212) maximal distance =0.00163434 next E = -511.587094 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1036745E-02 (-0.8396811E-02) number of electron 319.9999996 magnetization augmentation part 24.5086002 magnetization free energy = -0.505709384069E+03 energy without entropy= -0.505709384069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.9067229E-04 (-0.1767832E-03) number of electron 319.9999996 magnetization augmentation part 24.5117745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 1.2394 free energy = -0.505709474741E+03 energy without entropy= -0.505709474741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1663476E-04 (-0.8936065E-05) number of electron 319.9999996 magnetization augmentation part 24.5137988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 1.0570 1.9736 free energy = -0.505709458107E+03 energy without entropy= -0.505709458107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2695939E-05 (-0.1561036E-05) number of electron 319.9999996 magnetization augmentation part 24.5137988 magnetization free energy = -0.505709455411E+03 energy without entropy= -0.505709455411E+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 -38.9067 2 -38.9067 3 -39.2377 4 -39.2377 5 -95.6737 6 -95.6737 7 -95.6737 8 -95.6737 9 -75.3514 10 -75.3514 11 -75.3514 12 -75.3514 13 -75.2636 14 -75.2636 15 -75.2636 16 -75.2636 17 -75.2828 18 -75.2828 19 -75.2828 20 -75.2828 21 -75.3251 22 -75.3251 23 -75.3251 24 -75.3251 25 -75.2076 26 -75.2076 27 -75.2076 28 -75.2076 29 -75.0870 30 -75.0870 31 -75.0870 32 -75.0870 33 -75.2903 34 -75.2903 35 -75.2903 36 -75.2903 37 -75.6904 38 -75.6904 39 -75.6904 40 -75.6904 41 -75.3014 42 -75.3014 43 -75.3014 44 -75.3014 45 -75.4226 46 -75.4226 47 -75.4226 48 -75.4226 49 -38.8085 50 -38.8085 51 -38.8085 52 -38.8085 53 -38.7232 54 -38.7232 55 -38.7232 56 -38.7232 57 -38.5725 58 -38.5725 59 -38.5725 60 -38.5725 61 -38.7184 62 -38.7184 63 -38.7184 64 -38.7184 65 -38.9473 66 -38.9473 67 -38.9473 68 -38.9473 69 -38.8815 70 -38.8815 71 -38.8815 72 -38.8815 73 -39.0550 74 -39.0550 75 -39.0550 76 -39.0550 77 -38.9019 78 -38.9019 79 -38.9019 80 -38.9019 81 -38.7496 82 -38.7496 83 -38.7496 84 -38.7496 85 -38.8190 86 -38.8190 87 -38.8190 88 -38.8190 89 -39.0149 90 -39.0149 91 -39.0149 92 -39.0149 93 -38.8945 94 -38.8945 95 -38.8945 96 -38.8945 E-fermi : -1.1980 XC(G=0): -8.3856 alpha+bet : -6.8547 Fermi energy: -1.1979996955 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0646 2.00000 2 -24.0635 2.00000 3 -24.0621 2.00000 4 -24.0609 2.00000 5 -20.5826 2.00000 6 -20.5754 2.00000 7 -20.3907 2.00000 8 -20.3607 2.00000 9 -20.2715 2.00000 10 -20.2512 2.00000 11 -20.1404 2.00000 12 -20.1369 2.00000 13 -20.1121 2.00000 14 -20.0979 2.00000 15 -20.0957 2.00000 16 -20.0732 2.00000 17 -20.0134 2.00000 18 -20.0080 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0.00000 224 10.7724 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0589 2.00000 2 -24.0579 2.00000 3 -24.0571 2.00000 4 -24.0555 2.00000 5 -20.5603 2.00000 6 -20.5583 2.00000 7 -20.4218 2.00000 8 -20.4095 2.00000 9 -20.2805 2.00000 10 -20.2785 2.00000 11 -20.2383 2.00000 12 -20.1934 2.00000 13 -20.1682 2.00000 14 -20.1167 2.00000 15 -20.0937 2.00000 16 -20.0739 2.00000 17 -20.0564 2.00000 18 -20.0263 2.00000 19 -20.0115 2.00000 20 -20.0002 2.00000 21 -19.9724 2.00000 22 -19.9670 2.00000 23 -19.9410 2.00000 24 -19.8819 2.00000 25 -19.8690 2.00000 26 -19.8471 2.00000 27 -19.8258 2.00000 28 -19.8221 2.00000 29 -19.7425 2.00000 30 -19.7326 2.00000 31 -19.7080 2.00000 32 -19.6892 2.00000 33 -19.6697 2.00000 34 -19.6527 2.00000 35 -19.6312 2.00000 36 -19.6227 2.00000 37 -19.5453 2.00000 38 -19.4980 2.00000 39 -19.4906 2.00000 40 -19.4609 2.00000 41 -10.1714 2.00000 42 -10.1164 2.00000 43 -10.0767 2.00000 44 -10.0070 2.00000 45 -8.6564 2.00000 46 -8.6376 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0.99224 1.21155 0.001870 0.001727 -0.009472 0.35745 0.99224 10.69690 -0.001870 0.001727 0.009472 3.42028 2.61710 22.62108 -0.001870 -0.001727 0.009472 10.69894 2.61710 13.13572 0.001870 -0.001727 -0.009472 3.39454 0.27323 23.74399 0.010145 -0.000380 -0.000304 0.86324 0.27323 12.04427 -0.010145 -0.000380 0.000304 7.66185 3.33611 0.08864 -0.010145 0.000380 0.000304 10.19316 3.33611 11.78836 0.010145 0.000380 -0.000304 7.03529 0.70384 7.39083 0.005534 0.010839 0.003118 0.95827 0.70384 4.51762 -0.005534 0.010839 -0.003118 4.02110 2.90550 16.44180 -0.005534 -0.010839 -0.003118 10.09812 2.90550 19.31500 0.005534 -0.010839 0.003118 8.05664 1.86126 7.09369 0.005743 -0.007815 0.020908 9.79836 1.86126 4.78331 -0.005743 -0.007815 -0.020908 2.99975 1.74808 16.73894 -0.005743 0.007815 -0.020908 1.25803 1.74808 19.04932 0.005743 0.007815 0.020908 3.00280 0.97761 7.18027 0.003754 -0.002753 -0.000675 4.99076 0.97761 4.72819 -0.003754 -0.002753 0.000675 8.05359 2.63173 16.65236 -0.003754 0.002753 0.000675 6.06563 2.63173 19.10444 0.003754 0.002753 -0.000675 1.82127 1.53926 6.26509 -0.008444 0.007371 0.001368 6.17229 1.53926 5.64336 0.008444 0.007371 -0.001368 9.23512 2.07008 17.56754 0.008444 -0.007371 -0.001368 4.88411 2.07008 18.18927 -0.008444 -0.007371 0.001368 2.71691 2.37336 3.71045 0.007707 -0.014476 -0.001184 5.27665 2.37336 8.19800 -0.007707 -0.014476 0.001184 8.33948 1.23598 20.12218 -0.007707 0.014476 0.001184 5.77974 1.23598 15.63463 0.007707 0.014476 -0.001184 7.70863 0.37119 3.65511 0.008677 -0.014141 0.012722 0.28492 0.37119 8.25334 -0.008677 -0.014141 -0.012722 3.34776 3.23815 20.17752 -0.008677 0.014141 -0.012722 10.77147 3.23815 15.57929 0.008677 0.014141 0.012722 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5871141467 eV energy without entropy= -511.5871141467 energy(sigma->0) = -511.58711415 d Force = 0.1346955E-03[-0.408E-04, 0.310E-03] d Energy = 0.1953508E-03-0.607E-04 d Force =-0.8796267E+00[-0.880E+00,-0.879E+00] d Ewald =-0.2498195E+00-0.630E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8305369E-03 (-0.3874222E-02) number of electron 319.9999997 magnetization augmentation part 24.5104940 magnetization free energy = -0.505708627570E+03 energy without entropy= -0.505708627570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.2490030E-04 (-0.7853486E-04) number of electron 319.9999997 magnetization augmentation part 24.5135084 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 1.1957 free energy = -0.505708652470E+03 energy without entropy= -0.505708652470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.7765011E-05 (-0.3170012E-05) number of electron 319.9999997 magnetization augmentation part 24.5135084 magnetization free energy = -0.505708644705E+03 energy without entropy= -0.505708644705E+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 -38.9052 2 -38.9052 3 -39.2372 4 -39.2372 5 -95.6726 6 -95.6726 7 -95.6726 8 -95.6726 9 -75.3507 10 -75.3507 11 -75.3507 12 -75.3507 13 -75.2639 14 -75.2639 15 -75.2639 16 -75.2639 17 -75.2826 18 -75.2826 19 -75.2826 20 -75.2826 21 -75.3229 22 -75.3229 23 -75.3229 24 -75.3229 25 -75.2066 26 -75.2067 27 -75.2066 28 -75.2067 29 -75.0871 30 -75.0871 31 -75.0871 32 -75.0871 33 -75.2894 34 -75.2894 35 -75.2894 36 -75.2894 37 -75.6904 38 -75.6904 39 -75.6904 40 -75.6904 41 -75.3008 42 -75.3008 43 -75.3008 44 -75.3008 45 -75.4223 46 -75.4223 47 -75.4223 48 -75.4223 49 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0.38659 14.86862 0.024451 -0.011091 -0.003270 2.18426 0.67754 3.22973 -0.009783 0.028713 0.003701 5.80829 0.67754 8.67841 0.009783 0.028713 -0.003701 8.87057 2.93161 20.60239 0.009783 -0.028713 -0.003701 5.24654 2.93161 15.15371 -0.009783 -0.028713 0.003701 9.15054 3.18591 3.97781 0.013647 -0.004780 0.014243 8.70254 3.18591 7.89865 -0.013647 -0.004780 -0.014243 1.90429 0.42323 19.85431 -0.013647 0.004780 -0.014243 2.35229 0.42323 15.93347 0.013647 0.004780 0.014243 8.75666 3.53981 1.58881 0.010538 0.005164 -0.016339 9.09642 3.53981 10.28766 -0.010538 0.005164 0.016339 2.29817 0.06934 22.24331 -0.010538 -0.005164 0.016339 1.95840 0.06934 13.54446 0.010538 -0.005164 -0.016339 7.44140 1.89848 2.79897 -0.015062 -0.034840 -0.006410 10.41168 1.89848 9.07749 0.015062 -0.034840 0.006410 3.61343 1.71066 21.03315 0.015062 0.034840 0.006410 0.64315 1.71066 14.75463 -0.015062 0.034840 -0.006410 10.57718 1.59266 1.05168 0.009391 -0.004811 0.003943 7.27591 1.59266 10.82478 -0.009391 -0.004811 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1.42072 14.08531 -0.019756 -0.008557 0.000014 7.63498 0.99245 1.21118 0.002083 0.003434 -0.007050 0.35757 0.99245 10.69697 -0.002083 0.003434 0.007050 3.41985 2.61669 22.62095 -0.002083 -0.003434 0.007050 10.69726 2.61669 13.13516 0.002083 -0.003434 -0.007050 3.39345 0.27357 23.74349 0.009234 -0.001127 -0.001579 0.86312 0.27357 12.04428 -0.009234 -0.001127 0.001579 7.66138 3.33557 0.08863 -0.009234 0.001127 0.001579 10.19171 3.33557 11.78784 0.009234 0.001127 -0.001579 7.03449 0.70383 7.39079 0.003245 0.009694 0.005845 0.95806 0.70383 4.51735 -0.003245 0.009694 -0.005845 4.02034 2.90532 16.44133 -0.003245 -0.009694 -0.005845 10.09677 2.90532 19.31477 0.003245 -0.009694 0.005845 8.05596 1.86105 7.09388 0.006670 -0.004120 0.022191 9.79712 1.86105 4.78258 -0.006670 -0.004120 -0.022191 2.99887 1.74809 16.73824 -0.006670 0.004120 -0.022191 1.25771 1.74809 19.04954 0.006670 0.004120 0.022191 3.00194 0.97734 7.17998 0.005182 -0.004971 0.000653 4.99061 0.97734 4.72816 -0.005182 -0.004971 -0.000653 8.05289 2.63180 16.65214 -0.005182 0.004971 -0.000653 6.06422 2.63180 19.10396 0.005182 0.004971 0.000653 1.82064 1.53913 6.26468 -0.007078 0.007980 0.002027 6.17191 1.53913 5.64346 0.007078 0.007980 -0.002027 9.23419 2.07001 17.56744 0.007078 -0.007980 -0.002027 4.88292 2.07001 18.18866 -0.007078 -0.007980 0.002027 2.71695 2.37319 3.71000 0.007922 -0.010410 0.002595 5.27560 2.37319 8.19814 -0.007922 -0.010410 -0.002595 8.33788 1.23595 20.12212 -0.007922 0.010410 -0.002595 5.77923 1.23595 15.63398 0.007922 0.010410 0.002595 7.70808 0.37115 3.65455 0.008214 -0.009505 0.010179 0.28447 0.37115 8.25359 -0.008214 -0.009505 -0.010179 3.34675 3.23800 20.17757 -0.008214 0.009505 -0.010179 10.77036 3.23800 15.57853 0.008214 0.009505 0.010179 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5874681682 eV energy without entropy= -511.5874681682 energy(sigma->0) = -511.58746817 d Force = 0.3113645E-03[ 0.290E-03, 0.333E-03] d Energy = 0.3540215E-03-0.427E-04 d Force =-0.6156555E-01[-0.616E-01,-0.615E-01] d Ewald = 0.4535214E+00-0.515E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000354 1 .order -0.000343 -0.000373 -0.000314 (g-gl).g = 0.245E-02 g.g = 0.229E-02 gl.gl = 0.164E-02 g(Force) = 0.220E-02 g(Stress)= 0.911E-04 ortho = 0.178E-05 gamma = 1.49948 trial = 0.16231 opt step = 0.64926 (harmonic = 1.02905) maximal distance =0.00272729 next E = -511.588296 (d E = -0.00118) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2903141E-02 (-0.3484022E-01) number of electron 319.9999999 magnetization augmentation part 24.5061113 magnetization free energy = -0.505705749330E+03 energy without entropy= -0.505705749330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.2114146E-03 (-0.7022209E-03) number of electron 319.9999999 magnetization augmentation part 24.5152045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2100 1.2100 free energy = -0.505705960744E+03 energy without entropy= -0.505705960744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.7199125E-04 (-0.2973506E-04) number of electron 319.9999999 magnetization augmentation part 24.5184943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 1.2001 1.5172 free energy = -0.505705888753E+03 energy without entropy= -0.505705888753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7587005E-05 (-0.5078263E-05) number of electron 319.9999999 magnetization augmentation part 24.5184943 magnetization free energy = -0.505705881166E+03 energy without entropy= -0.505705881166E+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 -38.9011 2 -38.9011 3 -39.2365 4 -39.2365 5 -95.6707 6 -95.6707 7 -95.6707 8 -95.6707 9 -75.3484 10 -75.3484 11 -75.3484 12 -75.3484 13 -75.2646 14 -75.2646 15 -75.2646 16 -75.2646 17 -75.2813 18 -75.2813 19 -75.2813 20 -75.2813 21 -75.3178 22 -75.3178 23 -75.3178 24 -75.3178 25 -75.2011 26 -75.2011 27 -75.2011 28 -75.2011 29 -75.0835 30 -75.0835 31 -75.0835 32 -75.0835 33 -75.2855 34 -75.2855 35 -75.2855 36 -75.2855 37 -75.6891 38 -75.6891 39 -75.6891 40 -75.6891 41 -75.2967 42 -75.2967 43 -75.2967 44 -75.2967 45 -75.4179 46 -75.4179 47 -75.4179 48 -75.4179 49 -38.8066 50 -38.8066 51 -38.8066 52 -38.8066 53 -38.7164 54 -38.7164 55 -38.7164 56 -38.7164 57 -38.5678 58 -38.5678 59 -38.5678 60 -38.5678 61 -38.7208 62 -38.7208 63 -38.7208 64 -38.7208 65 -38.9444 66 -38.9444 67 -38.9444 68 -38.9444 69 -38.8796 70 -38.8796 71 -38.8796 72 -38.8796 73 -39.0578 74 -39.0578 75 -39.0578 76 -39.0578 77 -38.9037 78 -38.9037 79 -38.9037 80 -38.9037 81 -38.7504 82 -38.7504 83 -38.7504 84 -38.7504 85 -38.8123 86 -38.8124 87 -38.8123 88 -38.8124 89 -39.0040 90 -39.0040 91 -39.0040 92 -39.0040 93 -38.8954 94 -38.8955 95 -38.8954 96 -38.8955 E-fermi : -1.1946 XC(G=0): -8.3882 alpha+bet : -6.8591 Fermi energy: -1.1946498552 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0682 2.00000 2 -24.0670 2.00000 3 -24.0656 2.00000 4 -24.0644 2.00000 5 -20.5839 2.00000 6 -20.5767 2.00000 7 -20.3929 2.00000 8 -20.3634 2.00000 9 -20.2707 2.00000 10 -20.2511 2.00000 11 -20.1379 2.00000 12 -20.1345 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0.009313 -0.011986 0.004714 4.99016 0.97652 4.72809 -0.009313 -0.011986 -0.004714 8.05078 2.63203 16.65148 -0.009313 0.011986 -0.004714 6.05998 2.63203 19.10251 0.009313 0.011986 0.004714 1.81875 1.53874 6.26345 -0.003816 0.009360 0.003551 6.17077 1.53874 5.64377 0.003816 0.009360 -0.003551 9.23139 2.06981 17.56715 0.003816 -0.009360 -0.003551 4.87937 2.06981 18.18683 -0.003816 -0.009360 0.003551 2.71705 2.37270 3.70866 0.008376 0.001440 0.013215 5.27247 2.37270 8.19855 -0.008376 0.001440 -0.013215 8.33309 1.23585 20.12194 -0.008376 -0.001440 -0.013215 5.77767 1.23585 15.63205 0.008376 -0.001440 0.013215 7.70641 0.37102 3.65289 0.006711 0.005313 0.001706 0.28312 0.37102 8.25432 -0.006711 0.005313 -0.001706 3.34374 3.23753 20.17771 -0.006711 -0.005313 -0.001706 10.76703 3.23753 15.57627 0.006711 -0.005313 0.001706 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5882016489 eV energy without entropy= -511.5882016489 energy(sigma->0) = -511.58820165 d Force = 0.6717794E-03[ 0.474E-03, 0.869E-03] d Energy = 0.7334807E-03-0.617E-04 d Force =-0.1857060E+00[-0.186E+00,-0.185E+00] d Ewald = 0.1359879E+01-0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.7577275E-02 (-0.1393694E+00) number of electron 320.0000003 magnetization augmentation part 24.5010987 magnetization free energy = -0.505698311478E+03 energy without entropy= -0.505698311478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.8973256E-03 (-0.2831114E-02) number of electron 320.0000003 magnetization augmentation part 24.5193434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1927 1.1927 free energy = -0.505699208804E+03 energy without entropy= -0.505699208804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2704510E-03 (-0.1121619E-03) number of electron 320.0000003 magnetization augmentation part 24.5256382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3474 1.2110 1.4838 free energy = -0.505698938353E+03 energy without entropy= -0.505698938353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.3050792E-04 (-0.1925908E-04) number of electron 320.0000003 magnetization augmentation part 24.5226760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 2.4214 1.0367 1.0367 free energy = -0.505698907845E+03 energy without entropy= -0.505698907845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3490761E-05 (-0.3638817E-05) number of electron 320.0000003 magnetization augmentation part 24.5226760 magnetization free energy = -0.505698911336E+03 energy without entropy= -0.505698911336E+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 -38.8929 2 -38.8929 3 -39.2359 4 -39.2359 5 -95.6664 6 -95.6664 7 -95.6664 8 -95.6664 9 -75.3448 10 -75.3448 11 -75.3448 12 -75.3448 13 -75.2673 14 -75.2673 15 -75.2673 16 -75.2673 17 -75.2804 18 -75.2804 19 -75.2804 20 -75.2804 21 -75.3072 22 -75.3072 23 -75.3072 24 -75.3072 25 -75.1924 26 -75.1924 27 -75.1924 28 -75.1924 29 -75.0796 30 -75.0796 31 -75.0796 32 -75.0796 33 -75.2775 34 -75.2775 35 -75.2775 36 -75.2775 37 -75.6884 38 -75.6883 39 -75.6884 40 -75.6883 41 -75.2902 42 -75.2902 43 -75.2902 44 -75.2902 45 -75.4113 46 -75.4113 47 -75.4113 48 -75.4113 49 -38.8035 50 -38.8035 51 -38.8035 52 -38.8035 53 -38.7066 54 -38.7066 55 -38.7066 56 -38.7066 57 -38.5615 58 -38.5615 59 -38.5615 60 -38.5615 61 -38.7239 62 -38.7239 63 -38.7239 64 -38.7239 65 -38.9397 66 -38.9397 67 -38.9397 68 -38.9397 69 -38.8758 70 -38.8758 71 -38.8758 72 -38.8758 73 -39.0630 74 -39.0630 75 -39.0630 76 -39.0630 77 -38.9065 78 -38.9064 79 -38.9065 80 -38.9064 81 -38.7517 82 -38.7517 83 -38.7517 84 -38.7517 85 -38.8013 86 -38.8014 87 -38.8013 88 -38.8014 89 -38.9878 90 -38.9878 91 -38.9878 92 -38.9878 93 -38.8960 94 -38.8960 95 -38.8960 96 -38.8960 E-fermi : -1.1898 XC(G=0): -8.3921 alpha+bet : -6.8656 Fermi energy: -1.1898130840 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2.00000 151 -1.6842 2.00000 152 -1.6743 2.00000 153 -1.6669 2.00000 154 -1.6645 2.00000 155 -1.6636 2.00000 156 -1.6520 2.00000 157 -1.6182 2.00000 158 -1.5603 2.00000 159 -1.5023 2.00000 160 -1.4764 2.00000 161 3.9475 0.00000 162 4.3895 0.00000 163 4.4243 0.00000 164 5.2585 0.00000 165 5.8443 0.00000 166 6.4432 0.00000 167 6.9046 0.00000 168 6.9609 0.00000 169 6.9648 0.00000 170 7.1715 0.00000 171 7.1741 0.00000 172 7.2613 0.00000 173 7.2673 0.00000 174 7.3097 0.00000 175 7.3860 0.00000 176 7.4092 0.00000 177 7.5117 0.00000 178 7.5265 0.00000 179 7.6688 0.00000 180 7.9025 0.00000 181 7.9164 0.00000 182 8.0250 0.00000 183 8.0948 0.00000 184 8.1701 0.00000 185 8.2555 0.00000 186 8.2738 0.00000 187 8.3485 0.00000 188 8.4283 0.00000 189 8.5867 0.00000 190 8.6361 0.00000 191 8.6554 0.00000 192 8.7408 0.00000 193 8.7623 0.00000 194 8.7815 0.00000 195 9.0692 0.00000 196 9.0854 0.00000 197 9.1322 0.00000 198 9.2508 0.00000 199 9.3135 0.00000 200 9.3152 0.00000 201 9.3212 0.00000 202 9.4145 0.00000 203 9.5367 0.00000 204 9.5567 0.00000 205 9.6419 0.00000 206 9.6518 0.00000 207 9.7254 0.00000 208 9.8017 0.00000 209 9.8905 0.00000 210 9.8909 0.00000 211 9.9128 0.00000 212 9.9192 0.00000 213 10.2336 0.00000 214 10.3251 0.00000 215 10.3846 0.00000 216 10.3903 0.00000 217 10.5044 0.00000 218 10.5377 0.00000 219 10.5415 0.00000 220 10.6673 0.00000 221 10.7039 0.00000 222 10.7363 0.00000 223 10.7654 0.00000 224 10.8010 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0681 2.00000 2 -24.0670 2.00000 3 -24.0662 2.00000 4 -24.0646 2.00000 5 -20.5649 2.00000 6 -20.5630 2.00000 7 -20.4270 2.00000 8 -20.4151 2.00000 9 -20.2789 2.00000 10 -20.2747 2.00000 11 -20.2336 2.00000 12 -20.1877 2.00000 13 -20.1644 2.00000 14 -20.1101 2.00000 15 -20.0927 2.00000 16 -20.0733 2.00000 17 -20.0531 2.00000 18 -20.0250 2.00000 19 -20.0098 2.00000 20 -19.9992 2.00000 21 -19.9668 2.00000 22 -19.9615 2.00000 23 -19.9365 2.00000 24 -19.8746 2.00000 25 -19.8606 2.00000 26 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2.00000 78 -6.5299 2.00000 79 -6.4706 2.00000 80 -6.4608 2.00000 81 -6.1257 2.00000 82 -6.1216 2.00000 83 -5.9238 2.00000 84 -5.9125 2.00000 85 -5.3879 2.00000 86 -5.3770 2.00000 87 -5.1865 2.00000 88 -5.0700 2.00000 89 -5.0123 2.00000 90 -4.9946 2.00000 91 -4.9257 2.00000 92 -4.9193 2.00000 93 -4.8563 2.00000 94 -4.7662 2.00000 95 -4.6550 2.00000 96 -4.6437 2.00000 97 -4.6111 2.00000 98 -4.5860 2.00000 99 -4.5551 2.00000 100 -4.5094 2.00000 101 -4.4447 2.00000 102 -4.4269 2.00000 103 -4.4021 2.00000 104 -4.3642 2.00000 105 -3.9429 2.00000 106 -3.9126 2.00000 107 -3.8320 2.00000 108 -3.7949 2.00000 109 -3.7849 2.00000 110 -3.7304 2.00000 111 -3.6883 2.00000 112 -3.6833 2.00000 113 -3.6230 2.00000 114 -3.5174 2.00000 115 -3.5136 2.00000 116 -3.4743 2.00000 117 -3.4586 2.00000 118 -3.4270 2.00000 119 -3.3914 2.00000 120 -3.3711 2.00000 121 -3.3518 2.00000 122 -3.3163 2.00000 123 -3.2853 2.00000 124 -3.2665 2.00000 125 -3.0940 2.00000 126 -3.0874 2.00000 127 -2.8635 2.00000 128 -2.8502 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19.31270 -0.017693 0.000577 0.031211 8.04985 1.85919 7.09561 0.015496 0.030245 0.035238 9.78594 1.85919 4.77606 -0.015496 0.030245 -0.035238 2.99091 1.74817 16.73194 -0.015496 -0.030245 -0.035238 1.25482 1.74817 19.05150 0.015496 -0.030245 0.035238 2.99420 0.97490 7.17741 0.017268 -0.025612 0.012525 4.98927 0.97490 4.72795 -0.017268 -0.025612 -0.012525 8.04657 2.63247 16.65014 -0.017268 0.025612 -0.012525 6.05150 2.63247 19.09961 0.017268 0.025612 0.012525 1.81498 1.53795 6.26098 0.003166 0.012298 0.006751 6.16849 1.53795 5.64438 -0.003166 0.012298 -0.006751 9.22579 2.06941 17.56658 -0.003166 -0.012298 -0.006751 4.87228 2.06941 18.18318 0.003166 -0.012298 0.006751 2.71727 2.37172 3.70597 0.009241 0.025861 0.035072 5.26619 2.37172 8.19938 -0.009241 0.025861 -0.035072 8.32349 1.23564 20.12158 -0.009241 -0.025861 -0.035072 5.77457 1.23564 15.62817 0.009241 -0.025861 0.035072 7.70306 0.37076 3.64956 0.003852 0.034389 -0.014731 0.28040 0.37076 8.25580 -0.003852 0.034389 0.014731 3.33770 3.23660 20.17800 -0.003852 -0.034389 0.014731 10.76036 3.23660 15.57176 0.003852 -0.034389 -0.014731 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5882382575 eV energy without entropy= -511.5882382575 energy(sigma->0) = -511.58823826 d Force = 0.2242165E-03[-0.500E-03, 0.948E-03] d Energy = 0.3660865E-04 0.188E-03 d Force =-0.3757516E+00[-0.378E+00,-0.373E+00] d Ewald = 0.2716780E+01-0.309E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3795871E-02 (-0.3915517E-01) number of electron 320.0000000 magnetization augmentation part 24.5317875 magnetization free energy = -0.505702703716E+03 energy without entropy= -0.505702703716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2394342E-03 (-0.7917850E-03) number of electron 320.0000000 magnetization augmentation part 24.5221548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 1.1909 free energy = -0.505702943150E+03 energy without entropy= -0.505702943150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.7929608E-04 (-0.3304868E-04) number of electron 320.0000000 magnetization augmentation part 24.5186201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 1.2651 1.4154 free energy = -0.505702863854E+03 energy without entropy= -0.505702863854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 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0.017197 2.92695 0.38608 20.91776 0.025382 0.014185 0.017197 1.32262 0.38608 14.86722 -0.025382 0.014185 -0.017197 2.18367 0.67833 3.22804 -0.003423 0.030651 0.009980 5.80301 0.67833 8.67830 0.003423 0.030651 -0.009980 8.86207 2.92966 20.60113 0.003423 -0.030651 -0.009980 5.24273 2.92966 15.15087 -0.003423 -0.030651 0.009980 9.14641 3.18390 3.97533 0.043175 0.002379 0.054165 8.69551 3.18390 7.89803 -0.043175 0.002379 -0.054165 1.89933 0.42409 19.85384 -0.043175 -0.002379 -0.054165 2.35023 0.42409 15.93114 0.043175 -0.002379 0.054165 8.75376 3.53849 1.58842 0.026020 0.020239 -0.052095 9.08816 3.53849 10.28495 -0.026020 0.020239 0.052095 2.29198 0.06950 22.24075 -0.026020 -0.020239 0.052095 1.95758 0.06950 13.54422 0.026020 -0.020239 -0.052095 7.43724 1.89826 2.79696 -0.015278 -0.031089 -0.002769 10.40467 1.89826 9.07640 0.015278 -0.031089 0.002769 3.60850 1.70973 21.03221 0.015278 0.031089 0.002769 0.64107 1.70973 14.75277 -0.015278 0.031089 -0.002769 10.57281 1.59220 1.05015 -0.005634 0.004761 -0.022310 7.26910 1.59220 10.82322 0.005634 0.004761 0.022310 0.47293 2.01579 22.77902 0.005634 -0.004761 0.022310 3.77664 2.01579 13.00595 -0.005634 -0.004761 -0.022310 4.98118 2.38541 1.65387 -0.030723 0.002330 -0.007762 3.00550 2.38541 10.25247 0.030723 0.002330 0.007762 6.06456 1.22258 22.17530 0.030723 -0.002330 0.007762 8.04024 1.22258 13.57670 -0.030723 -0.002330 -0.007762 7.88865 0.40896 0.46454 -0.011160 0.016169 -0.010310 0.09803 0.40896 11.44180 0.011160 0.016169 0.010310 3.15709 3.19903 23.36463 0.011160 -0.016169 0.010310 10.94771 3.19903 12.38737 -0.011160 -0.016169 -0.010310 7.63001 1.05583 6.68283 0.000841 -0.019801 -0.036510 10.21190 1.05583 5.19053 -0.000841 -0.019801 0.036510 3.41572 2.55216 17.14634 -0.000841 0.019801 0.036510 0.83384 2.55216 18.63864 0.000841 0.019801 -0.036510 2.66816 1.77631 6.70262 -0.012486 -0.000822 -0.016906 5.31852 1.77631 5.20372 0.012486 -0.000822 0.016906 8.37758 1.83168 17.12655 0.012486 0.000822 0.016906 5.72722 1.83168 18.62545 -0.012486 0.000822 -0.016906 12.69215 3.18485 4.21668 -0.005565 -0.031554 -0.017116 5.14977 3.18485 7.65669 0.005565 -0.031554 0.017116 -1.64641 0.42314 19.61249 0.005565 0.031554 0.017116 5.89597 0.42314 16.17248 -0.005565 0.031554 -0.017116 11.09620 1.36414 1.85390 0.008728 0.001774 0.007471 6.74571 1.36414 10.01947 -0.008728 0.001774 -0.007471 -0.05047 2.24385 21.97527 -0.008728 -0.001774 -0.007471 4.30003 2.24385 13.80970 0.008728 -0.001774 0.007471 9.96418 2.34094 1.27031 0.022547 -0.012256 0.011829 7.87773 2.34094 10.60306 -0.022547 -0.012256 -0.011829 1.08156 1.26705 22.55886 -0.022547 0.012256 -0.011829 3.16801 1.26705 13.22611 0.022547 0.012256 0.011829 4.50062 1.52474 1.56139 0.015479 0.012483 0.012640 3.48606 1.52474 10.34495 -0.015479 0.012483 -0.012640 6.54512 2.08325 22.26778 -0.015479 -0.012483 -0.012640 7.55968 2.08325 13.48422 0.015479 -0.012483 0.012640 5.80076 2.18921 2.16337 0.011124 0.003136 0.012939 2.18592 2.18921 9.74297 -0.011124 0.003136 -0.012939 5.24498 1.41878 21.66580 -0.011124 -0.003136 -0.012939 8.85982 1.41878 14.08620 0.011124 -0.003136 0.012939 7.62840 0.99364 1.20902 0.003059 0.014374 0.005658 0.35828 0.99364 10.69732 -0.003059 0.014374 -0.005659 3.41734 2.61435 22.62015 -0.003059 -0.014374 -0.005658 10.68746 2.61435 13.13185 0.003059 -0.014374 0.005659 3.38710 0.27556 23.74061 0.004054 -0.003785 -0.009273 0.86247 0.27556 12.04437 -0.004054 -0.003785 0.009273 7.65864 3.33244 0.08856 -0.004054 0.003785 0.009273 10.18327 3.33244 11.78480 0.004054 0.003785 -0.009273 7.02982 0.70373 7.39061 -0.010140 0.003314 0.022223 0.95686 0.70373 4.51574 0.010140 0.003314 -0.022223 4.01592 2.90426 16.43856 0.010140 -0.003314 -0.022223 10.08888 2.90426 19.31343 -0.010140 -0.003314 0.022223 8.05202 1.85985 7.09500 0.012326 0.018053 0.030993 9.78990 1.85985 4.77837 -0.012326 0.018053 -0.030993 2.99372 1.74814 16.73417 -0.012326 -0.018053 -0.030993 1.25584 1.74814 19.05080 0.012326 -0.018053 0.030993 2.99694 0.97576 7.17832 0.012871 -0.018575 0.008190 4.98974 0.97576 4.72802 -0.012871 -0.018575 -0.008190 8.04880 2.63223 16.65085 -0.012871 0.018575 -0.008190 6.05600 2.63223 19.10115 0.012871 0.018575 0.008190 1.81698 1.53837 6.26229 -0.000377 0.010726 0.005045 6.16970 1.53837 5.64405 0.000377 0.010726 -0.005045 9.22876 2.06962 17.56688 0.000377 -0.010726 -0.005045 4.87604 2.06962 18.18512 -0.000377 -0.010726 0.005045 2.71716 2.37224 3.70740 0.008788 0.013193 0.023484 5.26952 2.37224 8.19894 -0.008788 0.013193 -0.023484 8.32858 1.23575 20.12177 -0.008788 -0.013193 -0.023484 5.77622 1.23575 15.63023 0.008788 -0.013193 0.023484 7.70484 0.37090 3.65132 0.005323 0.018800 -0.005975 0.28184 0.37090 8.25502 -0.005323 0.018800 0.005975 3.34090 3.23709 20.17785 -0.005323 -0.018800 0.005975 10.76390 3.23709 15.57415 0.005323 -0.018800 -0.005975 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5884609690 eV energy without entropy= -511.5884609690 energy(sigma->0) = -511.58846097 d Force =-0.1311830E-04[-0.291E-03, 0.265E-03] d Energy = 0.2227115E-03-0.236E-03 d Force = 0.1992604E+00[ 0.199E+00, 0.200E+00] d Ewald =-0.1441777E+01 0.164E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4416391E-03 (-0.4495613E-02) number of electron 320.0000001 magnetization augmentation part 24.5167454 magnetization free energy = -0.505702422215E+03 energy without entropy= -0.505702422215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.4296818E-04 (-0.9334942E-04) number of electron 320.0000001 magnetization augmentation part 24.5191171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9114 0.9114 free energy = -0.505702465183E+03 energy without entropy= -0.505702465183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1035418E-04 (-0.2033987E-05) number of electron 320.0000001 magnetization augmentation part 24.5194000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 1.0674 1.6925 free energy = -0.505702454829E+03 energy without entropy= -0.505702454829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.2653869E-05 (-0.1179908E-05) number of electron 320.0000001 magnetization augmentation part 24.5194000 magnetization free energy = -0.505702452175E+03 energy without entropy= -0.505702452175E+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 -38.8962 2 -38.8962 3 -39.2365 4 -39.2365 5 -95.6692 6 -95.6692 7 -95.6692 8 -95.6692 9 -75.3475 10 -75.3475 11 -75.3475 12 -75.3475 13 -75.2655 14 -75.2655 15 -75.2655 16 -75.2655 17 -75.2808 18 -75.2808 19 -75.2808 20 -75.2808 21 -75.3135 22 -75.3135 23 -75.3135 24 -75.3135 25 -75.1959 26 -75.1959 27 -75.1959 28 -75.1959 29 -75.0812 30 -75.0812 31 -75.0812 32 -75.0812 33 -75.2805 34 -75.2805 35 -75.2805 36 -75.2805 37 -75.6880 38 -75.6880 39 -75.6880 40 -75.6880 41 -75.2924 42 -75.2924 43 -75.2924 44 -75.2924 45 -75.4142 46 -75.4142 47 -75.4142 48 -75.4142 49 -38.8032 50 -38.8032 51 -38.8032 52 -38.8032 53 -38.7109 54 -38.7109 55 -38.7109 56 -38.7109 57 -38.5649 58 -38.5649 59 -38.5649 60 -38.5649 61 -38.7211 62 -38.7211 63 -38.7211 64 -38.7211 65 -38.9410 66 -38.9410 67 -38.9410 68 -38.9410 69 -38.8772 70 -38.8772 71 -38.8772 72 -38.8772 73 -39.0592 74 -39.0592 75 -39.0592 76 -39.0592 77 -38.9021 78 -38.9021 79 -38.9021 80 -38.9021 81 -38.7490 82 -38.7490 83 -38.7490 84 -38.7490 85 -38.8061 86 -38.8062 87 -38.8061 88 -38.8062 89 -38.9966 90 -38.9966 91 -38.9966 92 -38.9966 93 -38.8947 94 -38.8947 95 -38.8947 96 -38.8947 E-fermi : -1.1913 XC(G=0): -8.3906 alpha+bet : -6.8628 Fermi energy: -1.1912736578 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0693 2.00000 2 -24.0681 2.00000 3 -24.0668 2.00000 4 -24.0656 2.00000 5 -20.5841 2.00000 6 -20.5768 2.00000 7 -20.3937 2.00000 8 -20.3645 2.00000 9 -20.2692 2.00000 10 -20.2500 2.00000 11 -20.1357 2.00000 12 -20.1324 2.00000 13 -20.1068 2.00000 14 -20.0982 2.00000 15 -20.0906 2.00000 16 -20.0724 2.00000 17 -20.0106 2.00000 18 -20.0053 2.00000 19 -19.9947 2.00000 20 -19.9536 2.00000 21 -19.9439 2.00000 22 -19.9296 2.00000 23 -19.9153 2.00000 24 -19.8812 2.00000 25 -19.8631 2.00000 26 -19.8581 2.00000 27 -19.7846 2.00000 28 -19.7748 2.00000 29 -19.7577 2.00000 30 -19.7541 2.00000 31 -19.7418 2.00000 32 -19.7305 2.00000 33 -19.6672 2.00000 34 -19.6629 2.00000 35 -19.6596 2.00000 36 -19.6473 2.00000 37 -19.6261 2.00000 38 -19.6027 2.00000 39 -19.5721 2.00000 40 -19.5541 2.00000 41 -9.9495 2.00000 42 -9.9165 2.00000 43 -9.8854 2.00000 44 -9.8504 2.00000 45 -8.7081 2.00000 46 -8.6992 2.00000 47 -8.5612 2.00000 48 -8.5400 2.00000 49 -8.5274 2.00000 50 -8.5243 2.00000 51 -8.4700 2.00000 52 -8.4479 2.00000 53 -8.3762 2.00000 54 -8.3636 2.00000 55 -8.3070 2.00000 56 -8.2676 2.00000 57 -8.2437 2.00000 58 -8.2174 2.00000 59 -8.1792 2.00000 60 -8.1319 2.00000 61 -7.9768 2.00000 62 -7.9756 2.00000 63 -7.9514 2.00000 64 -7.9062 2.00000 65 -7.8274 2.00000 66 -7.8045 2.00000 67 -7.8018 2.00000 68 -7.7944 2.00000 69 -7.2035 2.00000 70 -7.1938 2.00000 71 -7.1539 2.00000 72 -7.1485 2.00000 73 -6.9753 2.00000 74 -6.9089 2.00000 75 -6.7501 2.00000 76 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-0.014051 -0.006036 10.68601 2.61392 13.13171 0.003437 -0.014051 0.006036 3.38614 0.27588 23.74077 0.002084 -0.004668 -0.010560 0.86238 0.27588 12.04476 -0.002084 -0.004668 0.010560 7.65829 3.33195 0.08861 -0.002084 0.004668 0.010560 10.18204 3.33195 11.78461 0.002084 0.004668 -0.010560 7.02912 0.70373 7.39089 -0.008682 0.003660 0.019196 0.95672 0.70373 4.51551 0.008682 0.003660 -0.019196 4.01531 2.90410 16.43849 0.008682 -0.003660 -0.019196 10.08771 2.90410 19.31387 -0.008682 -0.003660 0.019196 8.05154 1.85974 7.09553 0.010282 0.015134 0.027631 9.78879 1.85974 4.77769 -0.010282 0.015134 -0.027631 2.99289 1.74810 16.73384 -0.010282 -0.015134 -0.027631 1.25563 1.74810 19.05169 0.010282 -0.015134 0.027631 2.99620 0.97543 7.17828 0.012262 -0.016168 0.006671 4.98964 0.97543 4.72811 -0.012262 -0.016168 -0.006671 8.04822 2.63240 16.65109 -0.012262 0.016168 -0.006671 6.05479 2.63240 19.10126 0.012262 0.016168 0.006671 1.81640 1.53830 6.26209 -0.001639 0.010110 0.004368 6.16944 1.53830 5.64431 0.001639 0.010110 -0.004368 9.22802 2.06953 17.56729 0.001639 -0.010110 -0.004368 4.87499 2.06953 18.18507 -0.001639 -0.010110 0.004368 2.71728 2.37215 3.70716 0.007866 0.010008 0.021424 5.26856 2.37215 8.19923 -0.007866 0.010008 -0.021424 8.32715 1.23568 20.12221 -0.007866 -0.010008 -0.021424 5.77587 1.23568 15.63014 0.007866 -0.010008 0.021424 7.70444 0.37093 3.65087 0.005057 0.017702 -0.005191 0.28140 0.37093 8.25552 -0.005057 0.017702 0.005191 3.33999 3.23690 20.17850 -0.005057 -0.017702 0.005191 10.76303 3.23690 15.57385 0.005057 -0.017702 -0.005191 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5888496280 eV energy without entropy= -511.5888496280 energy(sigma->0) = -511.58884963 d Force = 0.4198901E-03[ 0.377E-03, 0.463E-03] d Energy = 0.3886590E-03 0.312E-04 d Force = 0.8656914E+00[ 0.866E+00, 0.866E+00] d Ewald = 0.1179985E+01-0.314E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000389 1 .order -0.000396 -0.000433 -0.000359 (g-gl).g = 0.452E-02 g.g = 0.493E-02 gl.gl = 0.229E-02 g(Force) = 0.457E-02 g(Stress)= 0.357E-03 ortho = 0.196E-03 gamma = 1.96995 trial = 0.08154 opt step = 0.32617 (harmonic = 0.47613) maximal distance =0.00295352 next E = -511.589726 (d E = -0.00126) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1812359E-02 (-0.4011518E-01) number of electron 320.0000003 magnetization augmentation part 24.5098682 magnetization free energy = -0.505700642470E+03 energy without entropy= -0.505700642470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.4060094E-03 (-0.8139641E-03) number of electron 320.0000003 magnetization augmentation part 24.5169295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9224 0.9224 free energy = -0.505701048480E+03 energy without entropy= -0.505701048480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.7275006E-04 (-0.1779129E-04) number of electron 320.0000003 magnetization augmentation part 24.5178424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 1.0549 1.6939 free energy = -0.505700975730E+03 energy without entropy= -0.505700975730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1716777E-04 (-0.8118083E-05) number of electron 320.0000003 magnetization augmentation part 24.5171271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4050 2.3016 0.9566 0.9566 free energy = -0.505700958562E+03 energy without entropy= -0.505700958562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.2049088E-05 (-0.1510403E-05) number of electron 320.0000003 magnetization augmentation part 24.5171271 magnetization free energy = -0.505700960611E+03 energy without entropy= -0.505700960611E+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 -38.8938 2 -38.8938 3 -39.2350 4 -39.2350 5 -95.6718 6 -95.6718 7 -95.6718 8 -95.6718 9 -75.3501 10 -75.3501 11 -75.3501 12 -75.3501 13 -75.2657 14 -75.2657 15 -75.2657 16 -75.2657 17 -75.2819 18 -75.2819 19 -75.2819 20 -75.2819 21 -75.3166 22 -75.3166 23 -75.3166 24 -75.3166 25 -75.1925 26 -75.1925 27 -75.1925 28 -75.1925 29 -75.0800 30 -75.0800 31 -75.0800 32 -75.0800 33 -75.2773 34 -75.2773 35 -75.2773 36 -75.2773 37 -75.6836 38 -75.6836 39 -75.6836 40 -75.6836 41 -75.2864 42 -75.2864 43 -75.2864 44 -75.2864 45 -75.4105 46 -75.4105 47 -75.4105 48 -75.4105 49 -38.7982 50 -38.7982 51 -38.7982 52 -38.7982 53 -38.7095 54 -38.7095 55 -38.7095 56 -38.7095 57 -38.5662 58 -38.5662 59 -38.5662 60 -38.5662 61 -38.7182 62 -38.7182 63 -38.7182 64 -38.7182 65 -38.9387 66 -38.9387 67 -38.9387 68 -38.9387 69 -38.8765 70 -38.8765 71 -38.8765 72 -38.8765 73 -39.0539 74 -39.0539 75 -39.0539 76 -39.0539 77 -38.8916 78 -38.8916 79 -38.8916 80 -38.8916 81 -38.7421 82 -38.7421 83 -38.7421 84 -38.7421 85 -38.8009 86 -38.8009 87 -38.8009 88 -38.8009 89 -38.9964 90 -38.9964 91 -38.9964 92 -38.9964 93 -38.8911 94 -38.8911 95 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9.1280 0.00000 198 9.2485 0.00000 199 9.3075 0.00000 200 9.3111 0.00000 201 9.3206 0.00000 202 9.4103 0.00000 203 9.5389 0.00000 204 9.5549 0.00000 205 9.6421 0.00000 206 9.6520 0.00000 207 9.7245 0.00000 208 9.8023 0.00000 209 9.8873 0.00000 210 9.8891 0.00000 211 9.9087 0.00000 212 9.9180 0.00000 213 10.2339 0.00000 214 10.3218 0.00000 215 10.3812 0.00000 216 10.3905 0.00000 217 10.5012 0.00000 218 10.5376 0.00000 219 10.5419 0.00000 220 10.6688 0.00000 221 10.7029 0.00000 222 10.7344 0.00000 223 10.7642 0.00000 224 10.7997 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0599 2.00000 2 -24.0588 2.00000 3 -24.0580 2.00000 4 -24.0564 2.00000 5 -20.5576 2.00000 6 -20.5556 2.00000 7 -20.4198 2.00000 8 -20.4072 2.00000 9 -20.2768 2.00000 10 -20.2741 2.00000 11 -20.2332 2.00000 12 -20.1873 2.00000 13 -20.1623 2.00000 14 -20.1092 2.00000 15 -20.0884 2.00000 16 -20.0698 2.00000 17 -20.0516 2.00000 18 -20.0217 2.00000 19 -20.0060 2.00000 20 -19.9981 2.00000 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7.70325 0.37104 3.64952 0.004267 0.013934 -0.002722 0.28006 0.37104 8.25703 -0.004267 0.013934 0.002722 3.33723 3.23631 20.18047 -0.004267 -0.013934 0.002722 10.76042 3.23631 15.57296 0.004267 -0.013934 -0.002722 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5897331597 eV energy without entropy= -511.5897331597 energy(sigma->0) = -511.58973316 d Force = 0.9061346E-03[ 0.683E-03, 0.113E-02] d Energy = 0.8835317E-03 0.226E-04 d Force = 0.2594947E+01[ 0.259E+01, 0.260E+01] d Ewald = 0.3538383E+01-0.943E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5580656E-02 (-0.1605397E+00) number of electron 320.0000007 magnetization augmentation part 24.4984682 magnetization free energy = -0.505695377905E+03 energy without entropy= -0.505695377905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1639394E-02 (-0.3275459E-02) number of electron 320.0000007 magnetization augmentation part 24.5126721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9162 0.9162 free energy = -0.505697017299E+03 energy without entropy= -0.505697017299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2869815E-03 (-0.6994438E-04) number of electron 320.0000007 magnetization augmentation part 24.5143934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 1.0562 1.6924 free energy = -0.505696730318E+03 energy without entropy= -0.505696730318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.7097242E-04 (-0.3256953E-04) number of electron 320.0000007 magnetization augmentation part 24.5129169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4031 2.2974 0.9560 0.9560 free energy = -0.505696659345E+03 energy without entropy= -0.505696659345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.6737620E-05 (-0.6518039E-05) number of electron 320.0000007 magnetization augmentation part 24.5129169 magnetization free energy = -0.505696666083E+03 energy without entropy= -0.505696666083E+03 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13.00652 0.022066 0.018032 -0.009733 4.97555 2.38713 1.65448 -0.001965 0.018426 0.020197 3.00270 2.38713 10.25239 0.001965 0.018426 -0.020197 6.05704 1.21926 22.17674 0.001965 -0.018426 -0.020197 8.02989 1.21926 13.57884 -0.001965 -0.018426 0.020197 7.88123 0.41616 0.45904 0.015211 0.002235 0.007431 0.09702 0.41616 11.44783 -0.015211 0.002235 -0.007431 3.15136 3.19023 23.37219 -0.015211 -0.002235 -0.007431 10.93557 3.19023 12.38339 0.015211 -0.002235 0.007431 7.62297 1.05568 6.68443 0.003665 0.000516 0.015733 10.20310 1.05568 5.18746 -0.003665 0.000516 -0.015733 3.40961 2.55070 17.14679 -0.003665 -0.000516 -0.015733 0.82949 2.55070 18.64377 0.003665 -0.000516 0.015733 2.66267 1.77344 6.70042 0.019878 -0.000958 0.006067 5.31558 1.77344 5.20645 -0.019878 -0.000958 -0.006067 8.36991 1.83295 17.13080 -0.019878 0.000958 -0.006067 5.71701 1.83295 18.62478 0.019878 0.000958 0.006067 12.68096 3.18372 4.21210 0.010926 0.014824 0.013615 5.14511 3.18372 7.65978 -0.010926 0.014824 -0.013615 -1.64838 0.42267 19.61912 -0.010926 -0.014824 -0.013615 5.88748 0.42267 16.17144 0.010926 -0.014824 0.013615 11.09121 1.36281 1.85095 -0.007225 0.009806 -0.014413 6.73486 1.36281 10.02094 0.007225 0.009806 0.014413 -0.05863 2.24358 21.98028 0.007225 -0.009806 0.014413 4.29773 2.24358 13.81028 -0.007225 -0.009806 -0.014413 9.95852 2.33971 1.26870 0.012578 0.003245 0.013421 7.86754 2.33971 10.60318 -0.012578 0.003245 -0.013421 1.07406 1.26668 22.56252 -0.012578 -0.003245 -0.013421 3.16504 1.26668 13.22804 0.012578 -0.003245 0.013421 4.49517 1.52705 1.56309 0.003623 -0.012576 0.003922 3.48307 1.52705 10.34377 -0.003623 -0.012576 -0.003922 6.53741 2.07934 22.26813 -0.003623 0.012576 -0.003922 7.54951 2.07934 13.48745 0.003623 0.012576 0.003922 5.79336 2.19088 2.16811 -0.010717 0.011263 -0.010713 2.18488 2.19088 9.73876 0.010717 0.011263 0.010713 5.23922 1.41551 21.66312 0.010717 -0.011263 0.010713 8.84770 1.41551 14.09246 -0.010717 -0.011263 -0.010713 7.61860 0.99633 1.20609 0.005946 0.014541 0.003799 0.35965 0.99633 10.70078 -0.005946 0.014541 -0.003799 3.41399 2.61006 22.62514 -0.005946 -0.014541 -0.003799 10.67293 2.61006 13.13044 0.005946 -0.014541 0.003799 3.37751 0.27881 23.74221 -0.015047 -0.007214 -0.021522 0.86159 0.27881 12.04835 0.015047 -0.007214 0.021522 7.65507 3.32758 0.08901 0.015047 0.007214 0.021522 10.17099 3.32758 11.78288 -0.015047 0.007214 -0.021522 7.02279 0.70377 7.39343 0.006399 0.008412 -0.009790 0.95546 0.70377 4.51343 -0.006399 0.008412 0.009790 4.00979 2.90262 16.43779 -0.006399 -0.008412 0.009790 10.07713 2.90262 19.31779 0.006399 -0.008412 -0.009790 8.04724 1.85870 7.10033 -0.008654 -0.012310 -0.000781 9.77882 1.85870 4.77155 0.008654 -0.012310 0.000781 2.98534 1.74769 16.73089 0.008654 0.012310 0.000781 1.25376 1.74769 19.05967 -0.008654 0.012310 -0.000781 2.98957 0.97244 7.17794 0.004793 0.004446 -0.009632 4.98867 0.97244 4.72893 -0.004793 0.004446 0.009632 8.04301 2.63395 16.65328 -0.004793 -0.004446 0.009632 6.04391 2.63395 19.10230 0.004793 -0.004446 -0.009632 1.81117 1.53764 6.26025 -0.013301 0.004352 -0.002817 6.16708 1.53764 5.64661 0.013301 0.004352 0.002817 9.22141 2.06875 17.57097 0.013301 -0.004352 0.002817 4.86551 2.06875 18.18461 -0.013301 -0.004352 -0.002817 2.71838 2.37137 3.70502 -0.000131 -0.016468 0.003340 5.25987 2.37137 8.20185 0.000131 -0.016468 -0.003340 8.31421 1.23502 20.12621 0.000131 0.016468 -0.003340 5.77272 1.23502 15.62937 -0.000131 0.016468 0.003340 7.70086 0.37125 3.64681 0.002666 0.006321 0.002365 0.27739 0.37125 8.26006 -0.002666 0.006321 -0.002365 3.33172 3.23514 20.18442 -0.002666 -0.006321 -0.002365 10.75520 3.23514 15.57116 0.002666 -0.006321 0.002365 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5901971670 eV energy without entropy= -511.5901971670 energy(sigma->0) = -511.59019717 d Force = 0.4310917E-03[-0.503E-03, 0.137E-02] d Energy = 0.4640072E-03-0.329E-04 d Force = 0.5180718E+01[ 0.518E+01, 0.519E+01] d Ewald = 0.7069866E+01-0.189E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1275387E-02 (-0.1192963E-01) number of electron 320.0000006 magnetization augmentation part 24.5185918 magnetization free energy = -0.505697934732E+03 energy without entropy= -0.505697934732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1063943E-03 (-0.2371061E-03) number of electron 320.0000006 magnetization augmentation part 24.5147911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9005 0.9005 free energy = -0.505698041127E+03 energy without entropy= -0.505698041127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2366006E-04 (-0.5809110E-05) number of electron 320.0000006 magnetization augmentation part 24.5142242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 1.0908 1.6000 free energy = -0.505698017466E+03 energy without entropy= -0.505698017466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.6950329E-05 (-0.2457811E-05) number of electron 320.0000006 magnetization augmentation part 24.5142242 magnetization free energy = -0.505698010516E+03 energy without entropy= -0.505698010516E+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 -38.8910 2 -38.8910 3 -39.2323 4 -39.2323 5 -95.6737 6 -95.6737 7 -95.6737 8 -95.6737 9 -75.3532 10 -75.3532 11 -75.3532 12 -75.3532 13 -75.2653 14 -75.2653 15 -75.2653 16 -75.2653 17 -75.2831 18 -75.2831 19 -75.2831 20 -75.2831 21 -75.3203 22 -75.3203 23 -75.3203 24 -75.3203 25 -75.1886 26 -75.1887 27 -75.1886 28 -75.1887 29 -75.0794 30 -75.0794 31 -75.0794 32 -75.0794 33 -75.2723 34 -75.2723 35 -75.2723 36 -75.2723 37 -75.6771 38 -75.6771 39 -75.6771 40 -75.6771 41 -75.2771 42 -75.2771 43 -75.2771 44 -75.2771 45 -75.4050 46 -75.4050 47 -75.4050 48 -75.4050 49 -38.7914 50 -38.7914 51 -38.7914 52 -38.7914 53 -38.7078 54 -38.7078 55 -38.7078 56 -38.7078 57 -38.5686 58 -38.5686 59 -38.5686 60 -38.5686 61 -38.7144 62 -38.7144 63 -38.7144 64 -38.7144 65 -38.9357 66 -38.9357 67 -38.9357 68 -38.9357 69 -38.8759 70 -38.8759 71 -38.8759 72 -38.8759 73 -39.0462 74 -39.0462 75 -39.0462 76 -39.0462 77 -38.8761 78 -38.8761 79 -38.8761 80 -38.8761 81 -38.7312 82 -38.7312 83 -38.7312 84 -38.7312 85 -38.7931 86 -38.7931 87 -38.7931 88 -38.7931 89 -38.9961 90 -38.9961 91 -38.9961 92 -38.9961 93 -38.8858 94 -38.8858 95 -38.8858 96 -38.8858 E-fermi : -1.1839 XC(G=0): -8.3946 alpha+bet : -6.8680 Fermi energy: -1.1838955100 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0596 2.00000 2 -24.0584 2.00000 3 -24.0570 2.00000 4 -24.0558 2.00000 5 -20.5719 2.00000 6 -20.5641 2.00000 7 -20.3839 2.00000 8 -20.3517 2.00000 9 -20.2634 2.00000 10 -20.2410 2.00000 11 -20.1311 2.00000 12 -20.1280 2.00000 13 -20.1018 2.00000 14 -20.0911 2.00000 15 -20.0854 2.00000 16 -20.0673 2.00000 17 -20.0082 2.00000 18 -20.0029 2.00000 19 -19.9888 2.00000 20 -19.9436 2.00000 21 -19.9334 2.00000 22 -19.9245 2.00000 23 -19.9027 2.00000 24 -19.8762 2.00000 25 -19.8538 2.00000 26 -19.8489 2.00000 27 -19.7807 2.00000 28 -19.7721 2.00000 29 -19.7507 2.00000 30 -19.7463 2.00000 31 -19.7343 2.00000 32 -19.7218 2.00000 33 -19.6628 2.00000 34 -19.6580 2.00000 35 -19.6536 2.00000 36 -19.6423 2.00000 37 -19.6220 2.00000 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0.355E-13 0.244E-14 -.711E-14 -.178E-14 0.489E-12 0.667E-11 -.748E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.86941 -0.00000 11.94143 -0.000000 0.000000 0.000000 3.98981 3.16217 5.95339 -0.000000 -0.024515 0.000000 7.04492 0.44448 17.87750 0.000000 0.024515 -0.000000 8.11446 3.22081 2.90948 0.017822 -0.004425 0.007662 9.71420 3.22081 8.96265 -0.017822 -0.004425 -0.007662 2.92027 0.38585 20.92141 -0.017822 0.004425 -0.007662 1.32054 0.38585 14.86824 0.017822 0.004425 0.007662 2.18307 0.68053 3.22677 0.029932 -0.014745 0.001640 5.79656 0.68053 8.68001 -0.029932 -0.014745 -0.001640 8.85167 2.92612 20.60411 -0.029932 0.014745 -0.001640 5.23818 2.92612 15.15088 0.029932 0.014745 0.001640 9.14326 3.18139 3.97471 -0.020549 0.008780 -0.001720 8.68540 3.18139 7.89742 0.020549 0.008780 0.001720 1.89147 0.42526 19.85618 0.020549 -0.008780 0.001720 2.34934 0.42526 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4109920E-03 (-0.1118570E-02) number of electron 320.0000006 magnetization augmentation part 24.5129072 magnetization free energy = -0.505697606474E+03 energy without entropy= -0.505697606474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1042229E-04 (-0.2320859E-04) number of electron 320.0000006 magnetization augmentation part 24.5140492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8773 0.8773 free energy = -0.505697616897E+03 energy without entropy= -0.505697616897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2696121E-05 (-0.4782594E-06) number of electron 320.0000006 magnetization augmentation part 24.5140492 magnetization free energy = -0.505697614201E+03 energy without entropy= -0.505697614201E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------------------- -.740E-11 -.351E-10 0.571E-10 0.227E-12 -.156E-12 0.931E-12 -.111E-15 0.222E-13 0.355E-14 -.850E-12 0.475E-11 0.390E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 -1.86946 -0.00000 11.94156 -0.000000 0.000000 -0.000000 3.98960 3.16221 5.95340 -0.000000 -0.025926 0.000000 7.04448 0.44436 17.87759 0.000000 0.025926 -0.000000 8.11420 3.22074 2.90936 0.019971 -0.003945 0.008951 9.71366 3.22074 8.96269 -0.019971 -0.003945 -0.008951 2.91987 0.38583 20.92163 -0.019971 0.003945 -0.008951 1.32042 0.38583 14.86830 0.019971 0.003945 0.008951 2.18303 0.68066 3.22670 0.030889 -0.018232 0.002059 5.79617 0.68066 8.68011 -0.030889 -0.018232 -0.002059 8.85104 2.92591 20.60429 -0.030889 0.018232 -0.002059 5.23791 2.92591 15.15088 0.030889 0.018232 0.002059 9.14307 3.18124 3.97467 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18.18467 -0.011736 -0.005052 -0.001862 2.71824 2.37147 3.70529 0.000860 -0.013133 0.005659 5.26096 2.37147 8.20152 -0.000860 -0.013133 -0.005659 8.31584 1.23510 20.12570 -0.000860 0.013133 -0.005659 5.77311 1.23510 15.62947 0.000860 0.013133 0.005659 7.70131 0.37121 3.64732 0.002940 0.007791 0.001381 0.27789 0.37121 8.25949 -0.002940 0.007791 -0.001381 3.33277 3.23536 20.18367 -0.002940 -0.007791 -0.001381 10.75619 3.23536 15.57150 0.002940 -0.007791 0.001381 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5902434113 eV energy without entropy= -511.5902434113 energy(sigma->0) = -511.59024341 d Force = 0.5772126E-05[-0.668E-05, 0.182E-04] d Energy = 0.1063487E-05 0.471E-05 d Force = 0.4322345E+00[ 0.432E+00, 0.432E+00] d Ewald = 0.5898707E+00-0.158E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4852308E-03 (-0.5876531E-02) number of electron 320.0000007 magnetization augmentation part 24.5109907 magnetization free energy = -0.505697131666E+03 energy without entropy= -0.505697131666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.6979047E-04 (-0.1159625E-03) number of electron 320.0000007 magnetization augmentation part 24.5130351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 1.0827 free energy = -0.505697201456E+03 energy without entropy= -0.505697201456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1083621E-04 (-0.2671164E-05) number of electron 320.0000007 magnetization augmentation part 24.5134978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 1.0341 1.5818 free energy = -0.505697190620E+03 energy without entropy= -0.505697190620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1716751E-05 (-0.1011891E-05) number of electron 320.0000007 magnetization augmentation part 24.5134978 magnetization free energy = -0.505697188903E+03 energy without entropy= -0.505697188903E+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 -38.8891 2 -38.8891 3 -39.2316 4 -39.2316 5 -95.6748 6 -95.6749 7 -95.6748 8 -95.6749 9 -75.3534 10 -75.3534 11 -75.3534 12 -75.3534 13 -75.2669 14 -75.2669 15 -75.2669 16 -75.2669 17 -75.2822 18 -75.2822 19 -75.2822 20 -75.2822 21 -75.3209 22 -75.3209 23 -75.3209 24 -75.3209 25 -75.1867 26 -75.1867 27 -75.1867 28 -75.1867 29 -75.0771 30 -75.0771 31 -75.0771 32 -75.0771 33 -75.2700 34 -75.2700 35 -75.2700 36 -75.2700 37 -75.6765 38 -75.6765 39 -75.6765 40 -75.6765 41 -75.2756 42 -75.2756 43 -75.2756 44 -75.2756 45 -75.4032 46 -75.4032 47 -75.4032 48 -75.4032 49 -38.7910 50 -38.7910 51 -38.7910 52 -38.7910 53 -38.7047 54 -38.7047 55 -38.7047 56 -38.7047 57 -38.5664 58 -38.5664 59 -38.5664 60 -38.5664 61 -38.7139 62 -38.7139 63 -38.7139 64 -38.7139 65 -38.9322 66 -38.9322 67 -38.9322 68 -38.9322 69 -38.8704 70 -38.8704 71 -38.8704 72 -38.8704 73 -39.0458 74 -39.0458 75 -39.0458 76 -39.0458 77 -38.8736 78 -38.8735 79 -38.8736 80 -38.8735 81 -38.7299 82 -38.7299 83 -38.7299 84 -38.7299 85 -38.7892 86 -38.7893 87 -38.7892 88 -38.7893 89 -38.9932 90 -38.9933 91 -38.9932 92 -38.9933 93 -38.8831 94 -38.8831 95 -38.8831 96 -38.8831 E-fermi : -1.1832 XC(G=0): -8.3954 alpha+bet : -6.8689 Fermi energy: -1.1832054288 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-0.00000 -0.00000 0.000000 0.000000 0.000000 -1.86956 -0.00000 11.94206 0.000000 0.000000 0.000000 3.98909 3.16208 5.95354 -0.000000 -0.026568 0.000000 7.04340 0.44437 17.87811 0.000000 0.026568 -0.000000 8.11374 3.22059 2.90925 0.013603 -0.002795 -0.002333 9.71217 3.22059 8.96284 -0.013603 -0.002795 0.002333 2.91874 0.38585 20.92240 -0.013603 0.002795 0.002333 1.32031 0.38585 14.86880 0.013603 0.002795 -0.002333 2.18324 0.68077 3.22661 0.028268 -0.017194 0.003011 5.79494 0.68077 8.68047 -0.028268 -0.017194 -0.003011 8.84925 2.92567 20.60504 -0.028268 0.017194 -0.003011 5.23755 2.92567 15.15118 0.028268 0.017194 0.003011 9.14229 3.18105 3.97460 -0.019641 0.008005 -0.001789 8.68362 3.18105 7.89749 0.019641 0.008005 0.001789 1.89020 0.42539 19.85704 0.019641 -0.008005 0.001789 2.34886 0.42539 15.93416 -0.019641 -0.008005 -0.001789 8.75112 3.53755 1.58627 -0.009562 0.005424 -0.003455 9.07479 3.53755 10.28583 0.009562 0.005424 0.003455 2.28136 0.06889 22.24538 0.009562 -0.005424 0.003455 1.95770 0.06889 13.54582 -0.009562 -0.005424 -0.003455 7.43075 1.89696 2.79448 0.002288 0.011743 0.003047 10.39516 1.89696 9.07762 -0.002288 0.011743 -0.003047 3.60173 1.70948 21.03717 -0.002288 -0.011743 -0.003047 0.63733 1.70948 14.75403 0.002288 -0.011743 0.003047 10.56699 1.59163 1.04710 0.011792 -0.006973 -0.010338 7.25892 1.59163 10.82499 -0.011792 -0.006973 0.010338 0.46549 2.01481 22.78455 -0.011792 0.006973 0.010338 3.77357 2.01481 13.00665 0.011792 0.006973 -0.010338 4.97547 2.38731 1.65467 -0.010126 0.010802 0.015445 3.00271 2.38731 10.25240 0.010126 0.010802 -0.015445 6.05702 1.21913 22.17697 0.010126 -0.010802 -0.015445 8.02977 1.21913 13.57924 -0.010126 -0.010802 0.015445 7.88129 0.41617 0.45911 0.001333 0.002208 0.000492 0.09688 0.41617 11.44797 -0.001333 0.002208 -0.000492 3.15119 3.19027 23.37254 -0.001333 -0.002208 -0.000492 10.93560 3.19027 12.38368 0.001333 -0.002208 0.000492 7.62294 1.05568 6.68464 0.004749 0.000031 0.010041 10.20298 1.05568 5.18746 -0.004749 0.000031 -0.010041 3.40955 2.55076 17.14701 -0.004749 -0.000031 -0.010041 0.82951 2.55076 18.64419 0.004749 -0.000031 0.010041 2.66281 1.77347 6.70058 0.008064 -0.000906 -0.000668 5.31536 1.77347 5.20650 -0.008064 -0.000906 0.000668 8.36967 1.83297 17.13107 -0.008064 0.000906 0.000668 5.71712 1.83297 18.62515 0.008064 0.000906 -0.000668 12.68095 3.18386 4.21229 0.008403 0.007435 0.005979 5.14497 3.18386 7.65980 -0.008403 0.007435 -0.005979 -1.64846 0.42258 19.61936 -0.008403 -0.007435 -0.005979 5.88752 0.42258 16.17184 0.008403 -0.007435 0.005979 11.09104 1.36292 1.85086 -0.001934 0.006289 -0.008911 6.73487 1.36292 10.02123 0.001934 0.006289 0.008911 -0.05855 2.24352 21.98079 0.001934 -0.006289 0.008911 4.29761 2.24352 13.81042 -0.001934 -0.006289 -0.008911 9.95857 2.33976 1.26886 0.016713 -0.003100 0.009367 7.86735 2.33976 10.60324 -0.016713 -0.003100 -0.009367 1.07392 1.26668 22.56279 -0.016713 0.003100 -0.009367 3.16514 1.26668 13.22841 0.016713 0.003100 0.009367 4.49520 1.52695 1.56316 0.006619 -0.005674 0.004403 3.48298 1.52695 10.34392 -0.006619 -0.005674 -0.004403 6.53729 2.07949 22.26849 -0.006619 0.005674 -0.004403 7.54951 2.07949 13.48773 0.006619 0.005674 0.004403 5.79324 2.19101 2.16803 -0.005092 0.010693 -0.007204 2.18493 2.19101 9.73905 0.005092 0.010693 0.007204 5.23924 1.41543 21.66362 0.005092 -0.010693 0.007204 8.84755 1.41543 14.09260 -0.005092 -0.010693 -0.007204 7.61861 0.99648 1.20616 0.006538 0.012149 0.000998 0.35957 0.99648 10.70092 -0.006538 0.012149 -0.000998 3.41388 2.60996 22.62549 -0.006538 -0.012149 -0.000998 10.67292 2.60996 13.13073 0.006538 -0.012149 0.000998 3.37736 0.27873 23.74245 -0.002941 -0.004743 -0.012055 0.86170 0.27873 12.04876 0.002941 -0.004743 0.012055 7.65513 3.32771 0.08920 0.002941 0.004743 0.012055 10.17078 3.32771 11.78289 -0.002941 0.004743 -0.012055 7.02278 0.70385 7.39349 0.002652 0.005833 -0.005395 0.95540 0.70385 4.51359 -0.002652 0.005833 0.005395 4.00971 2.90259 16.43816 -0.002652 -0.005833 0.005395 10.07708 2.90259 19.31806 0.002652 -0.005833 -0.005395 8.04710 1.85864 7.10046 -0.006860 -0.009274 0.000452 9.77882 1.85864 4.77164 0.006860 -0.009274 -0.000452 2.98539 1.74780 16.73119 0.006860 0.009274 -0.000452 1.25367 1.74780 19.06001 -0.006860 0.009274 0.000452 2.98963 0.97249 7.17800 0.005686 0.001749 -0.007843 4.98855 0.97249 4.72908 -0.005686 0.001749 0.007843 8.04286 2.63395 16.65365 -0.005686 -0.001749 0.007843 6.04393 2.63395 19.10257 0.005686 -0.001749 -0.007843 1.81105 1.53772 6.26036 -0.004610 0.006449 0.001675 6.16713 1.53772 5.64672 0.004610 0.006449 -0.001675 9.22144 2.06872 17.57129 0.004610 -0.006449 -0.001675 4.86536 2.06872 18.18493 -0.004610 -0.006449 0.001675 2.71834 2.37127 3.70515 0.001131 -0.008218 0.008530 5.25984 2.37127 8.20193 -0.001131 -0.008218 -0.008530 8.31415 1.23517 20.12650 -0.001131 0.008218 -0.008530 5.77265 1.23517 15.62972 0.001131 0.008218 0.008530 7.70081 0.37133 3.64690 0.002837 0.004827 0.003246 0.27737 0.37133 8.26017 -0.002837 0.004827 -0.003246 3.33168 3.23511 20.18474 -0.002837 -0.004827 -0.003246 10.75512 3.23511 15.57147 0.002837 -0.004827 0.003246 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5905169911 eV energy without entropy= -511.5905169911 energy(sigma->0) = -511.59051699 d Force = 0.2619614E-03[ 0.214E-03, 0.310E-03] d Energy = 0.2735799E-03-0.116E-04 d Force = 0.5457864E+00[ 0.546E+00, 0.546E+00] d Ewald = 0.8220415E+00-0.276E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000274 1 .order -0.000274 -0.000325 -0.000224 (g-gl).g = 0.207E-02 g.g = 0.158E-02 gl.gl = 0.493E-02 g(Force) = 0.155E-02 g(Stress)= 0.297E-04 ortho =-0.692E-04 gamma = 0.42034 trial = 0.20979 opt step = 0.67485 (harmonic = 0.67485) maximal distance =0.00270599 next E = -511.590765 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1541225E-02 (-0.2903081E-01) number of electron 320.0000008 magnetization augmentation part 24.5063981 magnetization free energy = -0.505695649395E+03 energy without entropy= -0.505695649395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3584088E-03 (-0.5827300E-03) number of electron 320.0000008 magnetization augmentation part 24.5109278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0765 1.0765 free energy = -0.505696007804E+03 energy without entropy= -0.505696007804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.5167877E-04 (-0.1338759E-04) number of electron 320.0000008 magnetization augmentation part 24.5120695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 1.0366 1.5334 free energy = -0.505695956125E+03 energy without entropy= -0.505695956125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.9179210E-05 (-0.4662644E-05) number of electron 320.0000008 magnetization augmentation part 24.5120695 magnetization free energy = -0.505695946946E+03 energy without entropy= -0.505695946946E+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 -38.8856 2 -38.8856 3 -39.2309 4 -39.2309 5 -95.6755 6 -95.6755 7 -95.6755 8 -95.6755 9 -75.3527 10 -75.3527 11 -75.3527 12 -75.3527 13 -75.2714 14 -75.2714 15 -75.2714 16 -75.2714 17 -75.2809 18 -75.2810 19 -75.2809 20 -75.2810 21 -75.3210 22 -75.3210 23 -75.3210 24 -75.3210 25 -75.1845 26 -75.1845 27 -75.1845 28 -75.1845 29 -75.0740 30 -75.0741 31 -75.0740 32 -75.0741 33 -75.2646 34 -75.2646 35 -75.2646 36 -75.2646 37 -75.6768 38 -75.6768 39 -75.6768 40 -75.6768 41 -75.2735 42 -75.2735 43 -75.2735 44 -75.2735 45 -75.4001 46 -75.4001 47 -75.4001 48 -75.4001 49 -38.7922 50 -38.7922 51 -38.7922 52 -38.7922 53 -38.6984 54 -38.6984 55 -38.6984 56 -38.6984 57 -38.5611 58 -38.5611 59 -38.5611 60 -38.5611 61 -38.7141 62 -38.7141 63 -38.7141 64 -38.7141 65 -38.9255 66 -38.9255 67 -38.9255 68 -38.9255 69 -38.8578 70 -38.8578 71 -38.8578 72 -38.8578 73 -39.0475 74 -39.0475 75 -39.0475 76 -39.0475 77 -38.8719 78 -38.8719 79 -38.8719 80 -38.8719 81 -38.7295 82 -38.7295 83 -38.7295 84 -38.7295 85 -38.7820 86 -38.7821 87 -38.7820 88 -38.7821 89 -38.9870 90 -38.9870 91 -38.9870 92 -38.9870 93 -38.8787 94 -38.8787 95 -38.8787 96 -38.8787 E-fermi : -1.1827 XC(G=0): -8.3965 alpha+bet : -6.8703 Fermi energy: -1.1826818764 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0596 2.00000 2 -24.0584 2.00000 3 -24.0570 2.00000 4 -24.0558 2.00000 5 -20.5706 2.00000 6 -20.5628 2.00000 7 -20.3833 2.00000 8 -20.3520 2.00000 9 -20.2588 2.00000 10 -20.2376 2.00000 11 -20.1261 2.00000 12 -20.1239 2.00000 13 -20.0962 2.00000 14 -20.0905 2.00000 15 -20.0808 2.00000 16 -20.0664 2.00000 17 -20.0067 2.00000 18 -20.0010 2.00000 19 -19.9843 2.00000 20 -19.9399 2.00000 21 -19.9297 2.00000 22 -19.9195 2.00000 23 -19.8993 2.00000 24 -19.8689 2.00000 25 -19.8488 2.00000 26 -19.8416 2.00000 27 -19.7741 2.00000 28 -19.7652 2.00000 29 -19.7479 2.00000 30 -19.7428 2.00000 31 -19.7313 2.00000 32 -19.7184 2.00000 33 -19.6592 2.00000 34 -19.6535 2.00000 35 -19.6503 2.00000 36 -19.6389 2.00000 37 -19.6192 2.00000 38 -19.5919 2.00000 39 -19.5614 2.00000 40 -19.5425 2.00000 41 -9.9604 2.00000 42 -9.9274 2.00000 43 -9.8971 2.00000 44 -9.8621 2.00000 45 -8.6952 2.00000 46 -8.6860 2.00000 47 -8.5519 2.00000 48 -8.5300 2.00000 49 -8.5192 2.00000 50 -8.5140 2.00000 51 -8.4595 2.00000 52 -8.4402 2.00000 53 -8.3664 2.00000 54 -8.3534 2.00000 55 -8.2974 2.00000 56 -8.2563 2.00000 57 -8.2281 2.00000 58 -8.2029 2.00000 59 -8.1697 2.00000 60 -8.1215 2.00000 61 -7.9671 2.00000 62 -7.9617 2.00000 63 -7.9419 2.00000 64 -7.8910 2.00000 65 -7.8171 2.00000 66 -7.7940 2.00000 67 -7.7886 2.00000 68 -7.7851 2.00000 69 -7.2013 2.00000 70 -7.1940 2.00000 71 -7.1538 2.00000 72 -7.1452 2.00000 73 -6.9729 2.00000 74 -6.9060 2.00000 75 -6.7441 2.00000 76 -6.6476 2.00000 77 -6.5393 2.00000 78 -6.5037 2.00000 79 -6.4049 2.00000 80 -6.4020 2.00000 81 -5.9146 2.00000 82 -5.9111 2.00000 83 -5.8411 2.00000 84 -5.8256 2.00000 85 -5.4389 2.00000 86 -5.4236 2.00000 87 -5.2596 2.00000 88 -5.2325 2.00000 89 -5.0276 2.00000 90 -5.0215 2.00000 91 -4.8355 2.00000 92 -4.7501 2.00000 93 -4.7449 2.00000 94 -4.7203 2.00000 95 -4.6694 2.00000 96 -4.6639 2.00000 97 -4.6000 2.00000 98 -4.5847 2.00000 99 -4.5648 2.00000 100 -4.4387 2.00000 101 -4.4351 2.00000 102 -4.4087 2.00000 103 -4.2880 2.00000 104 -4.2735 2.00000 105 -3.8163 2.00000 106 -3.7686 2.00000 107 -3.7504 2.00000 108 -3.7406 2.00000 109 -3.7129 2.00000 110 -3.6761 2.00000 111 -3.6657 2.00000 112 -3.6564 2.00000 113 -3.5740 2.00000 114 -3.5432 2.00000 115 -3.4917 2.00000 116 -3.4413 2.00000 117 -3.3803 2.00000 118 -3.3615 2.00000 119 -3.3544 2.00000 120 -3.3444 2.00000 121 -3.3287 2.00000 122 -3.3177 2.00000 123 -3.3063 2.00000 124 -3.3053 2.00000 125 -3.0722 2.00000 126 -3.0712 2.00000 127 -3.0186 2.00000 128 -3.0094 2.00000 129 -2.7837 2.00000 130 -2.7815 2.00000 131 -2.3932 2.00000 132 -2.3798 2.00000 133 -2.3598 2.00000 134 -2.3298 2.00000 135 -2.3135 2.00000 136 -2.2811 2.00000 137 -2.2087 2.00000 138 -2.1827 2.00000 139 -2.1295 2.00000 140 -2.1260 2.00000 141 -2.0991 2.00000 142 -2.0209 2.00000 143 -1.9976 2.00000 144 -1.9367 2.00000 145 -1.7728 2.00000 146 -1.7492 2.00000 147 -1.7375 2.00000 148 -1.7363 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7.69970 0.37160 3.64598 0.002658 -0.001530 0.007223 0.27620 0.37160 8.26170 -0.002658 -0.001530 -0.007223 3.32926 3.23455 20.18712 -0.002658 0.001530 -0.007223 10.75276 3.23455 15.57141 0.002658 0.001530 0.007223 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5908262678 eV energy without entropy= -511.5908262678 energy(sigma->0) = -511.59082627 d Force = 0.2422170E-03[ 0.102E-04, 0.474E-03] d Energy = 0.3092767E-03-0.671E-04 d Force = 0.1209863E+01[ 0.121E+01, 0.121E+01] d Ewald = 0.1822583E+01-0.613E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5518847E-03 (-0.9038842E-02) number of electron 320.0000009 magnetization augmentation part 24.5114425 magnetization free energy = -0.505695404241E+03 energy without entropy= -0.505695404241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1363450E-03 (-0.1791731E-03) number of electron 320.0000009 magnetization augmentation part 24.5130381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0534 1.0534 free energy = -0.505695540586E+03 energy without entropy= -0.505695540586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1282213E-04 (-0.4311599E-05) number of electron 320.0000009 magnetization augmentation part 24.5138335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5287 0.9946 2.0628 free energy = -0.505695527764E+03 energy without entropy= -0.505695527764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.3266723E-05 (-0.1962417E-05) number of electron 320.0000009 magnetization augmentation part 24.5138335 magnetization free energy = -0.505695524497E+03 energy without entropy= -0.505695524497E+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 -38.8862 2 -38.8862 3 -39.2307 4 -39.2307 5 -95.6734 6 -95.6735 7 -95.6734 8 -95.6735 9 -75.3507 10 -75.3507 11 -75.3507 12 -75.3507 13 -75.2676 14 -75.2676 15 -75.2676 16 -75.2676 17 -75.2823 18 -75.2823 19 -75.2823 20 -75.2823 21 -75.3210 22 -75.3210 23 -75.3210 24 -75.3210 25 -75.1862 26 -75.1862 27 -75.1862 28 -75.1862 29 -75.0748 30 -75.0748 31 -75.0748 32 -75.0748 33 -75.2640 34 -75.2640 35 -75.2640 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0.000000 -1.86975 -0.00000 11.94374 0.000000 -0.000000 0.000000 3.98740 3.16124 5.95404 -0.000000 -0.023806 0.000000 7.03992 0.44479 17.87996 0.000000 0.023806 -0.000000 8.11211 3.22012 2.90855 0.004986 0.002510 -0.005439 9.70724 3.22012 8.96389 -0.004986 0.002510 0.005439 2.91521 0.38591 20.92545 -0.004986 -0.002510 0.005439 1.32008 0.38591 14.87011 0.004986 -0.002510 -0.005439 2.18421 0.68092 3.22645 0.007519 -0.001030 0.004647 5.79059 0.68092 8.68163 -0.007519 -0.001030 -0.004647 8.84311 2.92511 20.60754 -0.007519 0.001030 -0.004647 5.23673 2.92511 15.15237 0.007519 0.001030 0.004647 9.13952 3.18050 3.97457 -0.003400 0.001983 -0.001058 8.67983 3.18050 7.89787 0.003400 0.001983 0.001058 1.88780 0.42552 19.85943 0.003400 -0.001983 0.001058 2.34749 0.42552 15.93613 -0.003400 -0.001983 -0.001058 8.74931 3.53757 1.58552 -0.004143 -0.003460 0.002475 9.07004 3.53757 10.28692 0.004143 -0.003460 -0.002475 2.27801 0.06845 22.24848 0.004143 0.003460 -0.002475 1.95728 0.06845 13.54708 -0.004143 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0.000862 -0.001656 8.04465 1.85787 7.10286 -0.002489 0.000124 -0.001004 9.77470 1.85787 4.76958 0.002489 0.000124 0.001004 2.98267 1.74815 16.73114 0.002489 -0.000124 0.001004 1.25262 1.74815 19.06442 -0.002489 -0.000124 -0.001004 2.98717 0.97144 7.17799 0.005224 0.001213 -0.008458 4.98763 0.97144 4.73010 -0.005224 0.001213 0.008458 8.04015 2.63458 16.65601 -0.005224 -0.001213 0.008458 6.03969 2.63458 19.10390 0.005224 -0.001213 -0.008458 1.80871 1.53783 6.26015 0.004470 0.006567 0.006105 6.16609 1.53783 5.64794 -0.004470 0.006567 -0.006105 9.21861 2.06819 17.57385 -0.004470 -0.006567 -0.006105 4.86123 2.06819 18.18606 0.004470 -0.006567 0.006105 2.71868 2.37067 3.70498 0.001419 0.003943 0.014178 5.25612 2.37067 8.20311 -0.001419 0.003943 -0.014178 8.30864 1.23536 20.12902 -0.001419 -0.003943 -0.014178 5.77120 1.23536 15.63089 0.001419 -0.003943 0.014178 7.69911 0.37170 3.64575 0.002478 -0.001777 0.006419 0.27569 0.37170 8.26234 -0.002478 -0.001777 -0.006419 3.32821 3.23432 20.18825 -0.002478 0.001777 -0.006419 10.75163 3.23432 15.57166 0.002478 0.001777 0.006419 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5912053096 eV energy without entropy= -511.5912053096 energy(sigma->0) = -511.59120531 d Force = 0.3495620E-03[ 0.266E-03, 0.433E-03] d Energy = 0.3790418E-03-0.295E-04 d Force =-0.9326790E+00[-0.933E+00,-0.933E+00] d Ewald =-0.5860818E+00-0.347E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000379 1 .order -0.000347 -0.000447 -0.000248 (g-gl).g = 0.112E-02 g.g = 0.143E-02 gl.gl = 0.158E-02 g(Force) = 0.142E-02 g(Stress)= 0.114E-04 ortho = 0.692E-04 gamma = 0.71183 trial = 0.30280 opt step = 0.67893 (harmonic = 0.67893) maximal distance =0.00189206 next E = -511.591327 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1008296E-02 (-0.1399087E-01) number of electron 320.0000010 magnetization augmentation part 24.5134144 magnetization free energy = -0.505694519468E+03 energy without entropy= -0.505694519468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2130649E-03 (-0.2806027E-03) number of electron 320.0000010 magnetization augmentation part 24.5154008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0390 1.0390 free energy = -0.505694732533E+03 energy without entropy= -0.505694732533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2038613E-04 (-0.6577671E-05) number of electron 320.0000010 magnetization augmentation part 24.5163708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 0.9980 2.0532 free energy = -0.505694712147E+03 energy without entropy= -0.505694712147E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.6149334E-05 (-0.3114757E-05) number of electron 320.0000010 magnetization augmentation part 24.5163708 magnetization free energy = -0.505694705997E+03 energy without entropy= -0.505694705997E+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 -38.8881 2 -38.8881 3 -39.2296 4 -39.2296 5 -95.6713 6 -95.6713 7 -95.6713 8 -95.6713 9 -75.3482 10 -75.3482 11 -75.3482 12 -75.3482 13 -75.2624 14 -75.2624 15 -75.2624 16 -75.2624 17 -75.2840 18 -75.2840 19 -75.2840 20 -75.2840 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-0.00000 -0.00000 0.000000 0.000000 -0.000000 -1.86971 -0.00000 11.94443 0.000000 0.000000 -0.000000 3.98671 3.16057 5.95430 -0.000000 -0.018675 0.000000 7.03857 0.44530 17.88081 0.000000 0.018675 -0.000000 8.11135 3.21993 2.90799 0.012853 0.006222 0.024359 9.70522 3.21993 8.96476 -0.012853 0.006222 -0.024359 2.91394 0.38594 20.92711 -0.012853 -0.006222 -0.024359 1.32006 0.38594 14.87034 0.012853 -0.006222 0.024359 2.18485 0.68080 3.22649 -0.010933 0.014422 0.003548 5.78858 0.68080 8.68210 0.010933 0.014422 -0.003548 8.84043 2.92507 20.60861 0.010933 -0.014422 -0.003548 5.23670 2.92507 15.15301 -0.010933 -0.014422 0.003548 9.13824 3.18034 3.97470 -0.000154 -0.000375 -0.008527 8.67833 3.18034 7.89805 0.000154 -0.000375 0.008527 1.88704 0.42552 19.86041 0.000154 0.000375 0.008527 2.34695 0.42552 15.93705 -0.000154 0.000375 -0.008527 8.74829 3.53753 1.58549 0.006128 -0.003366 -0.012980 9.06827 3.53753 10.28726 -0.006128 -0.003366 0.012980 2.27699 0.06833 22.24962 -0.006128 0.003366 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-0.000529 10.07075 2.90155 19.32179 -0.007125 0.003662 0.000529 8.04351 1.85745 7.10383 0.004551 0.012901 0.003387 9.77305 1.85745 4.76892 -0.004551 0.012901 -0.003387 2.98177 1.74841 16.73127 -0.004551 -0.012901 -0.003387 1.25223 1.74841 19.06618 0.004551 -0.012901 0.003387 2.98627 0.97106 7.17793 0.005005 0.000051 -0.008327 4.98715 0.97106 4.73066 -0.005005 0.000051 0.008327 8.03901 2.63481 16.65718 -0.005005 -0.000051 0.008327 6.03813 2.63481 19.10444 0.005005 -0.000051 -0.008327 1.80795 1.53799 6.26023 -0.004005 0.002977 0.001773 6.16548 1.53799 5.64837 0.004005 0.002977 -0.001773 9.21733 2.06787 17.57488 0.004005 -0.002977 -0.001773 4.85980 2.06787 18.18674 -0.004005 -0.002977 0.001773 2.71882 2.37046 3.70513 0.000921 0.005683 0.013528 5.25461 2.37046 8.20347 -0.000921 0.005683 -0.013528 8.30646 1.23540 20.12998 -0.000921 -0.005683 -0.013528 5.77067 1.23540 15.63164 0.000921 -0.005683 0.013528 7.69838 0.37183 3.64545 0.002270 -0.002118 0.005626 0.27505 0.37183 8.26314 -0.002270 -0.002118 -0.005626 3.32690 3.23403 20.18966 -0.002270 0.002118 -0.005626 10.75023 3.23403 15.57196 0.002270 0.002118 0.005626 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5913837597 eV energy without entropy= -511.5913837597 energy(sigma->0) = -511.59138376 d Force = 0.1863347E-03[ 0.426E-04, 0.330E-03] d Energy = 0.1784501E-03 0.788E-05 d Force =-0.1158911E+01[-0.116E+01,-0.116E+01] d Ewald =-0.7281563E+00-0.431E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4012910E-03 (-0.1266173E-01) number of electron 320.0000011 magnetization augmentation part 24.5169528 magnetization free energy = -0.505695113438E+03 energy without entropy= -0.505695113438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2090418E-03 (-0.2446981E-03) number of electron 320.0000011 magnetization augmentation part 24.5159398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9985 0.9985 free energy = -0.505695322480E+03 energy without entropy= -0.505695322480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1246059E-04 (-0.3606622E-05) number of electron 320.0000011 magnetization augmentation part 24.5159753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 1.0353 1.7559 free energy = -0.505695310019E+03 energy without entropy= -0.505695310019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.3501904E-05 (-0.2278866E-05) number of electron 320.0000011 magnetization augmentation part 24.5159753 magnetization free energy = -0.505695306517E+03 energy without entropy= -0.505695306517E+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 -38.8906 2 -38.8906 3 -39.2290 4 -39.2290 5 -95.6713 6 -95.6714 7 -95.6713 8 -95.6714 9 -75.3461 10 -75.3461 11 -75.3461 12 -75.3461 13 -75.2652 14 -75.2652 15 -75.2652 16 -75.2652 17 -75.2852 18 -75.2852 19 -75.2852 20 -75.2852 21 -75.3196 22 -75.3196 23 -75.3196 24 -75.3196 25 -75.1907 26 -75.1908 27 -75.1907 28 -75.1908 29 -75.0765 30 -75.0765 31 -75.0765 32 -75.0765 33 -75.2644 34 -75.2644 35 -75.2644 36 -75.2644 37 -75.6725 38 -75.6725 39 -75.6725 40 -75.6725 41 -75.2732 42 -75.2732 43 -75.2732 44 -75.2732 45 -75.3969 46 -75.3969 47 -75.3969 48 -75.3969 49 -38.7946 50 -38.7946 51 -38.7946 52 -38.7946 53 -38.7113 54 -38.7113 55 -38.7113 56 -38.7113 57 -38.5664 58 -38.5664 59 -38.5664 60 -38.5664 61 -38.7140 62 -38.7140 63 -38.7140 64 -38.7140 65 -38.9261 66 -38.9261 67 -38.9261 68 -38.9261 69 -38.8649 70 -38.8649 71 -38.8649 72 -38.8649 73 -39.0479 74 -39.0479 75 -39.0479 76 -39.0479 77 -38.8700 78 -38.8700 79 -38.8700 80 -38.8700 81 -38.7276 82 -38.7276 83 -38.7276 84 -38.7276 85 -38.7855 86 -38.7855 87 -38.7855 88 -38.7855 89 -38.9841 90 -38.9841 91 -38.9841 92 -38.9841 93 -38.8769 94 -38.8769 95 -38.8769 96 -38.8769 E-fermi : -1.1823 XC(G=0): -8.3970 alpha+bet : -6.8717 Fermi energy: -1.1823072160 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0659 2.00000 2 -24.0648 2.00000 3 -24.0633 2.00000 4 -24.0622 2.00000 5 -20.5704 2.00000 6 -20.5624 2.00000 7 -20.3844 2.00000 8 -20.3518 2.00000 9 -20.2615 2.00000 10 -20.2394 2.00000 11 -20.1246 2.00000 12 -20.1227 2.00000 13 -20.0947 2.00000 14 -20.0937 2.00000 15 -20.0806 2.00000 16 -20.0693 2.00000 17 -20.0071 2.00000 18 -20.0025 2.00000 19 -19.9845 2.00000 20 -19.9401 2.00000 21 -19.9310 2.00000 22 -19.9215 2.00000 23 -19.8999 2.00000 24 -19.8711 2.00000 25 -19.8526 2.00000 26 -19.8455 2.00000 27 -19.7770 2.00000 28 -19.7681 2.00000 29 -19.7486 2.00000 30 -19.7428 2.00000 31 -19.7320 2.00000 32 -19.7178 2.00000 33 -19.6608 2.00000 34 -19.6592 2.00000 35 -19.6555 2.00000 36 -19.6466 2.00000 37 -19.6231 2.00000 38 -19.5955 2.00000 39 -19.5683 2.00000 40 -19.5486 2.00000 41 -9.9552 2.00000 42 -9.9221 2.00000 43 -9.8910 2.00000 44 -9.8558 2.00000 45 -8.6927 2.00000 46 -8.6832 2.00000 47 -8.5521 2.00000 48 -8.5295 2.00000 49 -8.5189 2.00000 50 -8.5128 2.00000 51 -8.4586 2.00000 52 -8.4400 2.00000 53 -8.3686 2.00000 54 -8.3560 2.00000 55 -8.3002 2.00000 56 -8.2581 2.00000 57 -8.2286 2.00000 58 -8.2055 2.00000 59 -8.1710 2.00000 60 -8.1239 2.00000 61 -7.9696 2.00000 62 -7.9629 2.00000 63 -7.9431 2.00000 64 -7.8921 2.00000 65 -7.8178 2.00000 66 -7.7942 2.00000 67 -7.7900 2.00000 68 -7.7855 2.00000 69 -7.2001 2.00000 70 -7.1932 2.00000 71 -7.1529 2.00000 72 -7.1438 2.00000 73 -6.9737 2.00000 74 -6.9073 2.00000 75 -6.7438 2.00000 76 -6.6485 2.00000 77 -6.5387 2.00000 78 -6.5041 2.00000 79 -6.4046 2.00000 80 -6.4011 2.00000 81 -5.9105 2.00000 82 -5.9081 2.00000 83 -5.8424 2.00000 84 -5.8260 2.00000 85 -5.4360 2.00000 86 -5.4209 2.00000 87 -5.2592 2.00000 88 -5.2320 2.00000 89 -5.0272 2.00000 90 -5.0208 2.00000 91 -4.8396 2.00000 92 -4.7521 2.00000 93 -4.7504 2.00000 94 -4.7169 2.00000 95 -4.6695 2.00000 96 -4.6615 2.00000 97 -4.6002 2.00000 98 -4.5841 2.00000 99 -4.5631 2.00000 100 -4.4388 2.00000 101 -4.4360 2.00000 102 -4.4055 2.00000 103 -4.2937 2.00000 104 -4.2766 2.00000 105 -3.8158 2.00000 106 -3.7691 2.00000 107 -3.7509 2.00000 108 -3.7409 2.00000 109 -3.7140 2.00000 110 -3.6778 2.00000 111 -3.6667 2.00000 112 -3.6568 2.00000 113 -3.5745 2.00000 114 -3.5440 2.00000 115 -3.4928 2.00000 116 -3.4410 2.00000 117 -3.3806 2.00000 118 -3.3608 2.00000 119 -3.3535 2.00000 120 -3.3443 2.00000 121 -3.3287 2.00000 122 -3.3195 2.00000 123 -3.3069 2.00000 124 -3.3065 2.00000 125 -3.0690 2.00000 126 -3.0680 2.00000 127 -3.0171 2.00000 128 -3.0077 2.00000 129 -2.7864 2.00000 130 -2.7841 2.00000 131 -2.3919 2.00000 132 -2.3783 2.00000 133 -2.3602 2.00000 134 -2.3314 2.00000 135 -2.3119 2.00000 136 -2.2810 2.00000 137 -2.2102 2.00000 138 -2.1854 2.00000 139 -2.1275 2.00000 140 -2.1239 2.00000 141 -2.0969 2.00000 142 -2.0207 2.00000 143 -1.9972 2.00000 144 -1.9367 2.00000 145 -1.7755 2.00000 146 -1.7487 2.00000 147 -1.7374 2.00000 148 -1.7367 2.00000 149 -1.7061 2.00000 150 -1.6978 2.00000 151 -1.6856 2.00000 152 -1.6773 2.00000 153 -1.6698 2.00000 154 -1.6580 2.00000 155 -1.6561 2.00000 156 -1.6527 2.00000 157 -1.6193 2.00000 158 -1.5604 2.00000 159 -1.5025 2.00000 160 -1.4770 2.00000 161 3.9530 0.00000 162 4.3960 0.00000 163 4.4287 0.00000 164 5.2605 0.00000 165 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0.013057 -0.002445 -0.000866 7.25141 1.59120 10.82877 -0.013057 -0.002445 0.000866 0.46049 2.01481 22.79203 -0.013057 0.002445 0.000866 3.77287 2.01481 13.00791 0.013057 0.002445 -0.000866 4.97014 2.38977 1.65726 -0.009738 0.006879 0.014263 3.00261 2.38977 10.25209 0.009738 0.006879 -0.014263 6.05414 1.21624 22.17941 0.009738 -0.006879 -0.014263 8.02167 1.21624 13.58458 -0.009738 -0.006879 0.014263 7.87596 0.42085 0.45606 0.012730 -0.005675 0.000011 0.09679 0.42085 11.45330 -0.012730 -0.005675 -0.000011 3.14832 3.18517 23.38062 -0.012730 0.005675 -0.000011 10.92749 3.18517 12.38338 0.012730 0.005675 0.000011 7.61882 1.05554 6.68775 0.003632 -0.009363 -0.001830 10.19639 1.05554 5.18567 -0.003632 -0.009363 0.001830 3.40546 2.55047 17.14892 -0.003632 0.009363 0.001830 0.82790 2.55047 18.65101 0.003632 0.009363 -0.001830 2.66005 1.77197 6.70004 0.007942 0.002221 0.002365 5.31271 1.77197 5.20931 -0.007942 0.002221 -0.002365 8.36424 1.83405 17.13663 -0.007942 -0.002221 -0.002365 5.71158 1.83405 18.62736 0.007942 -0.002221 0.002365 12.67428 3.18429 4.21101 0.008410 0.001223 0.008515 5.14093 3.18429 7.66241 -0.008410 0.001223 -0.008515 -1.64999 0.42173 19.62567 -0.008410 -0.001223 -0.008515 5.88335 0.42173 16.17427 0.008410 -0.001223 0.008515 11.08728 1.36282 1.84869 0.010489 -0.005313 -0.006022 6.72793 1.36282 10.02473 -0.010489 -0.005313 0.006022 -0.06299 2.24320 21.98798 -0.010489 0.005313 0.006022 4.29635 2.24320 13.81195 0.010489 0.005313 -0.006022 9.95637 2.33896 1.26914 0.004239 0.006690 -0.004217 7.85884 2.33896 10.60428 -0.004239 0.006690 0.004217 1.06791 1.26705 22.56753 -0.004239 -0.006690 0.004217 3.16545 1.26705 13.23240 0.004239 -0.006690 -0.004217 4.49238 1.52808 1.56500 0.002116 -0.003576 0.000058 3.48038 1.52808 10.34435 -0.002116 -0.003576 -0.000058 6.53191 2.07793 22.27167 -0.002116 0.003576 -0.000058 7.54390 2.07793 13.49232 0.002116 0.003576 0.000058 5.78797 2.19375 2.17057 -0.000607 0.014384 -0.007893 2.18478 2.19375 9.73878 0.000607 0.014384 0.007893 5.23631 1.41227 21.66610 0.000607 -0.014384 0.007893 8.83950 1.41227 14.09789 -0.000607 -0.014384 -0.007893 7.61292 0.99948 1.20445 0.002009 0.006999 -0.007862 0.35984 0.99948 10.70490 -0.002009 0.006999 0.007862 3.41137 2.60654 22.63222 -0.002009 -0.006999 0.007862 10.66444 2.60654 13.13177 0.002009 -0.006999 -0.007862 3.37201 0.28037 23.74600 -0.002098 0.001962 -0.001430 0.86134 0.28037 12.05394 0.002098 0.001962 0.001430 7.65227 3.32565 0.09068 0.002098 -0.001962 0.001430 10.16294 3.32565 11.78274 -0.002098 -0.001962 -0.001430 7.01821 0.70444 7.39597 -0.007979 -0.005220 0.000798 0.95454 0.70444 4.51338 0.007979 -0.005220 -0.000798 4.00607 2.90158 16.44070 0.007979 0.005220 -0.000798 10.06974 2.90158 19.32330 -0.007979 0.005220 0.000798 8.04309 1.85743 7.10497 0.001018 0.004832 -0.002167 9.77212 1.85743 4.76845 -0.001018 0.004832 0.002167 2.98119 1.74858 16.73171 -0.001018 -0.004832 0.002167 1.25217 1.74858 19.06822 0.001018 -0.004832 -0.002167 2.98578 0.97080 7.17791 0.003305 0.002098 -0.009498 4.98697 0.97080 4.73144 -0.003305 0.002098 0.009498 8.03850 2.63522 16.65876 -0.003305 -0.002098 0.009498 6.03731 2.63522 19.10523 0.003305 -0.002098 -0.009498 1.80735 1.53831 6.26047 -0.004077 0.001749 0.001493 6.16540 1.53831 5.64888 0.004077 0.001749 -0.001493 9.21693 2.06770 17.57621 0.004077 -0.001749 -0.001493 4.85888 2.06770 18.18779 -0.004077 -0.001749 0.001493 2.71914 2.37057 3.70558 -0.000192 0.003368 0.009326 5.25361 2.37057 8.20377 0.000192 0.003368 -0.009326 8.30514 1.23545 20.13109 0.000192 -0.003368 -0.009326 5.77067 1.23545 15.63290 -0.000192 -0.003368 0.009326 7.69824 0.37194 3.64541 0.002298 -0.003462 0.005225 0.27452 0.37194 8.26394 -0.002298 -0.003462 -0.005225 3.32605 3.23407 20.19126 -0.002298 0.003462 -0.005225 10.74977 3.23407 15.57273 0.002298 0.003462 0.005225 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5917338115 eV energy without entropy= -511.5917338115 energy(sigma->0) = -511.59173381 d Force = 0.3077202E-03[ 0.248E-03, 0.367E-03] d Energy = 0.3500519E-03-0.423E-04 d Force =-0.1806282E+00[-0.180E+00,-0.181E+00] d Ewald =-0.3314708E+00 0.151E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000350 1 .order -0.000309 -0.000371 -0.000247 (g-gl).g = 0.141E-02 g.g = 0.115E-02 gl.gl = 0.143E-02 g(Force) = 0.968E-03 g(Stress)= 0.179E-03 ortho =-0.577E-04 gamma = 0.98686 trial = 0.33984 opt step = 1.02229 (harmonic = 1.02229) maximal distance =0.00290982 next E = -511.591941 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 5.0 % volume of typ 2: 2.1 % volume of typ 3: 7.7 % volume of typ 4: 0.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.272 0.424 0.279 0.975 2 0.272 0.424 0.279 0.975 3 0.267 0.410 0.266 0.944 4 0.267 0.410 0.266 0.944 5 1.052 1.902 0.808 3.762 6 1.052 1.902 0.808 3.762 7 1.052 1.902 0.808 3.762 8 1.052 1.902 0.808 3.762 9 1.265 2.904 0.015 4.184 10 1.265 2.904 0.015 4.184 11 1.265 2.904 0.015 4.184 12 1.265 2.904 0.015 4.184 13 1.266 2.906 0.016 4.189 14 1.266 2.906 0.016 4.189 15 1.266 2.906 0.016 4.189 16 1.266 2.906 0.016 4.189 17 1.268 2.898 0.015 4.181 18 1.268 2.898 0.015 4.181 19 1.268 2.898 0.015 4.181 20 1.268 2.898 0.015 4.181 21 1.266 2.903 0.016 4.185 22 1.266 2.903 0.016 4.185 23 1.266 2.903 0.016 4.185 24 1.266 2.903 0.016 4.185 25 1.234 2.989 0.012 4.235 26 1.234 2.989 0.012 4.235 27 1.234 2.989 0.012 4.235 28 1.234 2.989 0.012 4.235 29 1.235 2.986 0.012 4.233 30 1.235 2.986 0.012 4.233 31 1.235 2.986 0.012 4.233 32 1.235 2.986 0.012 4.233 33 1.231 2.993 0.012 4.237 34 1.231 2.993 0.012 4.237 35 1.231 2.993 0.012 4.237 36 1.231 2.993 0.012 4.237 37 1.236 2.979 0.012 4.227 38 1.236 2.979 0.012 4.227 39 1.236 2.979 0.012 4.227 40 1.236 2.979 0.012 4.227 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 0.147 0.006 0.000 0.154 54 0.147 0.006 0.000 0.154 55 0.147 0.006 0.000 0.154 56 0.147 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 0.150 0.006 0.000 0.156 62 0.150 0.006 0.000 0.156 63 0.150 0.006 0.000 0.156 64 0.150 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 0.149 0.006 0.000 0.156 70 0.149 0.006 0.000 0.156 71 0.149 0.006 0.000 0.156 72 0.149 0.006 0.000 0.156 73 0.146 0.006 0.000 0.153 74 0.146 0.006 0.000 0.153 75 0.146 0.006 0.000 0.153 76 0.146 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 0.147 0.006 0.000 0.154 82 0.147 0.006 0.000 0.154 83 0.147 0.006 0.000 0.154 84 0.147 0.006 0.000 0.154 85 0.148 0.006 0.000 0.154 86 0.148 0.006 0.000 0.154 87 0.148 0.006 0.000 0.154 88 0.148 0.006 0.000 0.154 89 0.149 0.006 0.000 0.156 90 0.149 0.006 0.000 0.156 91 0.149 0.006 0.000 0.156 92 0.149 0.006 0.000 0.156 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 62.24 127.73 4.87 194.85 total amount of memory used by VASP MPI-rank0 293533. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 160270. kBytes fftplans : 13141. kBytes grid : 60569. kBytes one-center: 778. kBytes wavefun : 28775. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 20411.230 User time (sec): 20392.995 System time (sec): 18.235 Elapsed time (sec): 20462.659 Maximum memory used (kb): 384896. Average memory used (kb): N/A Minor page faults: 504347 Major page faults: 0 Voluntary context switches: 3665