vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 06:29:22 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 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 Si 05Jan2001 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 N 08Apr2002 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.212 0.529 0.313- 31 1.09 32 1.11 8 1.83 7 1.85 2 0.259 0.394 0.275- 34 1.09 36 1.09 35 1.10 7 1.84 3 0.131 0.458 0.216- 39 1.11 37 1.11 38 1.11 8 1.87 4 0.658 0.645 0.493- 53 1.09 52 1.11 12 1.79 13 1.83 5 0.572 0.583 0.542- 55 1.16 57 1.25 56 1.27 12 1.89 6 0.602 0.778 0.493- 60 1.11 58 1.12 59 1.12 13 1.93 7 0.263 0.486 0.277- 18 1.65 17 1.75 2 1.84 1 1.85 8 0.166 0.534 0.233- 20 1.67 19 1.67 1 1.83 3 1.87 9 0.357 0.545 0.359- 42 1.40 43 1.40 18 1.69 25 1.73 10 0.436 0.465 0.327- 45 1.41 44 1.52 25 1.77 27 1.83 11 0.370 0.421 0.478- 46 1.48 47 1.48 26 1.75 25 1.77 12 0.620 0.581 0.459- 22 1.67 4 1.79 21 1.83 5 1.89 13 0.652 0.729 0.447- 24 1.68 23 1.72 4 1.83 6 1.93 14 0.642 0.425 0.453- 64 1.52 63 1.55 22 1.67 28 1.75 15 0.578 0.320 0.378- 65 1.50 66 1.55 30 1.59 28 1.77 16 0.564 0.361 0.556- 67 1.52 68 1.55 28 1.69 17 0.269 0.497 0.162- 33 1.13 7 1.75 18 0.307 0.511 0.334- 7 1.65 9 1.69 19 0.190 0.564 0.140- 40 0.98 8 1.67 20 0.133 0.592 0.278- 41 0.99 8 1.67 21 0.593 0.590 0.350- 54 1.12 12 1.83 22 0.644 0.507 0.475- 14 1.67 12 1.67 23 0.661 0.709 0.336- 61 1.11 13 1.72 24 0.697 0.776 0.468- 62 0.91 13 1.68 25 0.389 0.479 0.397- 9 1.73 11 1.77 10 1.77 26 0.337 0.454 0.563- 48 1.01 49 1.11 11 1.75 27 0.441 0.555 0.308- 51 1.02 10 1.83 28 0.597 0.371 0.466- 16 1.69 14 1.75 15 1.77 29 0.618 0.389 0.660- 70 0.61 69 0.86 30 0.601 0.261 0.323- 71 1.05 72 1.21 15 1.59 31 0.199 0.501 0.371- 1 1.09 32 0.222 0.580 0.331- 1 1.11 33 0.252 0.544 0.138- 17 1.13 34 0.253 0.365 0.335- 2 1.09 35 0.290 0.372 0.250- 2 1.10 36 0.233 0.382 0.228- 2 1.09 37 0.105 0.469 0.165- 3 1.11 38 0.113 0.445 0.279- 3 1.11 39 0.151 0.414 0.195- 3 1.11 40 0.167 0.587 0.104- 19 0.98 41 0.102 0.579 0.292- 20 0.99 42 0.374 0.566 0.277- 9 1.40 43 0.354 0.599 0.419- 9 1.40 44 0.467 0.428 0.388- 10 1.52 45 0.441 0.439 0.241- 10 1.41 46 0.340 0.374 0.433- 11 1.48 47 0.410 0.386 0.510- 11 1.48 48 0.307 0.474 0.546- 26 1.01 49 0.351 0.495 0.602- 26 1.11 50 0.488 0.558 0.306- 51 0.437 0.581 0.366- 27 1.02 52 0.651 0.641 0.566- 4 1.11 53 0.693 0.634 0.481- 4 1.09 54 0.618 0.621 0.314- 21 1.12 55 0.564 0.587 0.617- 5 1.16 56 0.569 0.524 0.510- 5 1.27 57 0.546 0.621 0.502- 5 1.25 58 0.599 0.829 0.462- 6 1.12 59 0.603 0.785 0.567- 6 1.12 60 0.569 0.756 0.482- 6 1.11 61 0.654 0.753 0.293- 23 1.11 62 0.695 0.807 0.512- 24 0.91 63 0.651 0.420 0.351- 14 1.55 64 0.683 0.405 0.507- 14 1.52 65 0.533 0.297 0.410- 15 1.50 66 0.566 0.367 0.299- 15 1.55 67 0.528 0.408 0.592- 16 1.52 68 0.558 0.287 0.587- 16 1.55 69 0.607 0.429 0.666- 29 0.86 70 0.628 0.365 0.672- 29 0.61 71 0.628 0.271 0.281- 30 1.05 72 0.613 0.212 0.364- 30 1.21 ----------------------------------------------------------------------------- | | | 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 !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) 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 simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . 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 simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.211515910 0.528638570 0.313291110 0.259203600 0.394487030 0.275290660 0.130609910 0.457816250 0.216379800 0.657944160 0.644780330 0.493448130 0.572399280 0.582902060 0.542067650 0.601928080 0.778079190 0.493294710 0.263115540 0.486465740 0.276644890 0.165849830 0.534033300 0.232620690 0.357075540 0.544993790 0.359043320 0.435562230 0.465362790 0.326952180 0.370230790 0.421321510 0.477630940 0.619766940 0.581330320 0.458718810 0.651886080 0.728567490 0.446676890 0.642499090 0.425113230 0.452886980 0.577906170 0.319867470 0.377655040 0.563701390 0.360551150 0.556015350 0.269216670 0.496878300 0.161702690 0.306963410 0.510995800 0.333909050 0.189621480 0.563782860 0.139811910 0.133072070 0.592480010 0.278180600 0.592614010 0.590366440 0.350195740 0.644099280 0.507019020 0.474902650 0.660768060 0.709321460 0.336207320 0.696614040 0.776182770 0.467672010 0.389160530 0.479353180 0.397365340 0.336703620 0.453951470 0.562587200 0.440655670 0.555288200 0.307594750 0.596999450 0.371258490 0.465984940 0.617682100 0.389054720 0.660127470 0.600985470 0.261154120 0.322769480 0.199412080 0.500861520 0.371233580 0.221882510 0.580152790 0.331281920 0.252192990 0.544082300 0.138418660 0.253033640 0.365394460 0.335151510 0.289949620 0.371676130 0.249851430 0.232649640 0.382266800 0.227952520 0.104983390 0.469483630 0.165312250 0.113147110 0.444576160 0.279475390 0.150640810 0.414153410 0.195018670 0.167296740 0.587067440 0.104049020 0.102229970 0.578694240 0.292357680 0.373720490 0.566316640 0.276946920 0.353511400 0.598534120 0.418702770 0.467068140 0.427645490 0.388072980 0.440575220 0.438614970 0.240520510 0.340069940 0.373664620 0.432695870 0.410292830 0.385513840 0.510248190 0.306842430 0.474179280 0.545723310 0.351262760 0.495275880 0.602244390 0.488011830 0.557679430 0.306305740 0.436843170 0.581466500 0.365538300 0.650528450 0.641348980 0.565716400 0.692875230 0.633924200 0.480648750 0.617687640 0.621480680 0.313683540 0.563769520 0.586510940 0.617443830 0.568825230 0.524292790 0.509529390 0.545827810 0.620688170 0.501681200 0.598824210 0.828569000 0.462361430 0.602917190 0.785085800 0.567486210 0.568592560 0.755662770 0.482408230 0.654213620 0.753271380 0.293423470 0.695437960 0.807492360 0.511717220 0.651281970 0.419534670 0.351334940 0.683069190 0.404888100 0.506735300 0.532915450 0.297370330 0.409955080 0.566174550 0.367067910 0.299093960 0.528113190 0.407763020 0.591766130 0.557843330 0.286896620 0.586520000 0.607375880 0.429052930 0.665978330 0.628197290 0.364669320 0.672345950 0.628399070 0.270637190 0.281126300 0.612842490 0.212396440 0.364121480 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 1; SIGMA = 0.20 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 37 real space projection 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21151591 0.52863857 0.31329111 0.25920360 0.39448703 0.27529066 0.13060991 0.45781625 0.21637980 0.65794416 0.64478033 0.49344813 0.57239928 0.58290206 0.54206765 0.60192808 0.77807919 0.49329471 0.26311554 0.48646574 0.27664489 0.16584983 0.53403330 0.23262069 0.35707554 0.54499379 0.35904332 0.43556223 0.46536279 0.32695218 0.37023079 0.42132151 0.47763094 0.61976694 0.58133032 0.45871881 0.65188608 0.72856749 0.44667689 0.64249909 0.42511323 0.45288698 0.57790617 0.31986747 0.37765504 0.56370139 0.36055115 0.55601535 0.26921667 0.49687830 0.16170269 0.30696341 0.51099580 0.33390905 0.18962148 0.56378286 0.13981191 0.13307207 0.59248001 0.27818060 0.59261401 0.59036644 0.35019574 0.64409928 0.50701902 0.47490265 0.66076806 0.70932146 0.33620732 0.69661404 0.77618277 0.46767201 0.38916053 0.47935318 0.39736534 0.33670362 0.45395147 0.56258720 0.44065567 0.55528820 0.30759475 0.59699945 0.37125849 0.46598494 0.61768210 0.38905472 0.66012747 0.60098547 0.26115412 0.32276948 0.19941208 0.50086152 0.37123358 0.22188251 0.58015279 0.33128192 0.25219299 0.54408230 0.13841866 0.25303364 0.36539446 0.33515151 0.28994962 0.37167613 0.24985143 0.23264964 0.38226680 0.22795252 0.10498339 0.46948363 0.16531225 0.11314711 0.44457616 0.27947539 0.15064081 0.41415341 0.19501867 0.16729674 0.58706744 0.10404902 0.10222997 0.57869424 0.29235768 0.37372049 0.56631664 0.27694692 0.35351140 0.59853412 0.41870277 0.46706814 0.42764549 0.38807298 0.44057522 0.43861497 0.24052051 0.34006994 0.37366462 0.43269587 0.41029283 0.38551384 0.51024819 0.30684243 0.47417928 0.54572331 0.35126276 0.49527588 0.60224439 0.48801183 0.55767943 0.30630574 0.43684317 0.58146650 0.36553830 0.65052845 0.64134898 0.56571640 0.69287523 0.63392420 0.48064875 0.61768764 0.62148068 0.31368354 0.56376952 0.58651094 0.61744383 0.56882523 0.52429279 0.50952939 0.54582781 0.62068817 0.50168120 0.59882421 0.82856900 0.46236143 0.60291719 0.78508580 0.56748621 0.56859256 0.75566277 0.48240823 0.65421362 0.75327138 0.29342347 0.69543796 0.80749236 0.51171722 0.65128197 0.41953467 0.35133494 0.68306919 0.40488810 0.50673530 0.53291545 0.29737033 0.40995508 0.56617455 0.36706791 0.29909396 0.52811319 0.40776302 0.59176613 0.55784333 0.28689662 0.58652000 0.60737588 0.42905293 0.66597833 0.62819729 0.36466932 0.67234595 0.62839907 0.27063719 0.28112630 0.61284249 0.21239644 0.36412148 position of ions in cartesian coordinates (Angst): 6.34547730 10.57277140 4.69936665 7.77610800 7.88974060 4.12935990 3.91829730 9.15632500 3.24569700 19.73832480 12.89560660 7.40172195 17.17197840 11.65804120 8.13101475 18.05784240 15.56158380 7.39942065 7.89346620 9.72931480 4.14967335 4.97549490 10.68066600 3.48931035 10.71226620 10.89987580 5.38564980 13.06686690 9.30725580 4.90428270 11.10692370 8.42643020 7.16446410 18.59300820 11.62660640 6.88078215 19.55658240 14.57134980 6.70015335 19.27497270 8.50226460 6.79330470 17.33718510 6.39734940 5.66482560 16.91104170 7.21102300 8.34023025 8.07650010 9.93756600 2.42554035 9.20890230 10.21991600 5.00863575 5.68864440 11.27565720 2.09717865 3.99216210 11.84960020 4.17270900 17.77842030 11.80732880 5.25293610 19.32297840 10.14038040 7.12353975 19.82304180 14.18642920 5.04310980 20.89842120 15.52365540 7.01508015 11.67481590 9.58706360 5.96048010 10.10110860 9.07902940 8.43880800 13.21967010 11.10576400 4.61392125 17.90998350 7.42516980 6.98977410 18.53046300 7.78109440 9.90191205 18.02956410 5.22308240 4.84154220 5.98236240 10.01723040 5.56850370 6.65647530 11.60305580 4.96922880 7.56578970 10.88164600 2.07627990 7.59100920 7.30788920 5.02727265 8.69848860 7.43352260 3.74777145 6.97948920 7.64533600 3.41928780 3.14950170 9.38967260 2.47968375 3.39441330 8.89152320 4.19213085 4.51922430 8.28306820 2.92528005 5.01890220 11.74134880 1.56073530 3.06689910 11.57388480 4.38536520 11.21161470 11.32633280 4.15420380 10.60534200 11.97068240 6.28054155 14.01204420 8.55290980 5.82109470 13.21725660 8.77229940 3.60780765 10.20209820 7.47329240 6.49043805 12.30878490 7.71027680 7.65372285 9.20527290 9.48358560 8.18584965 10.53788280 9.90551760 9.03366585 14.64035490 11.15358860 4.59458610 13.10529510 11.62933000 5.48307450 19.51585350 12.82697960 8.48574600 20.78625690 12.67848400 7.20973125 18.53062920 12.42961360 4.70525310 16.91308560 11.73021880 9.26165745 17.06475690 10.48585580 7.64294085 16.37483430 12.41376340 7.52521800 17.96472630 16.57138000 6.93542145 18.08751570 15.70171600 8.51229315 17.05777680 15.11325540 7.23612345 19.62640860 15.06542760 4.40135205 20.86313880 16.14984720 7.67575830 19.53845910 8.39069340 5.27002410 20.49207570 8.09776200 7.60102950 15.98746350 5.94740660 6.14932620 16.98523650 7.34135820 4.48640940 15.84339570 8.15526040 8.87649195 16.73529990 5.73793240 8.79780000 18.22127640 8.58105860 9.98967495 18.84591870 7.29338640 10.08518925 18.85197210 5.41274380 4.21689450 18.38527470 4.24792880 5.46182220 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563066. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8034. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2427 Maximum index for augmentation-charges 1427 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1445502E+04 (-0.4406018E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -19452.17351565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.00279506 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01277474 eigenvalues EBANDS = -1089.62123798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1445.50220751 eV energy without entropy = 1445.51498225 energy(sigma->0) = 1445.50646576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.1210424E+04 (-0.1139310E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -19452.17351565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.00279506 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06216275 eigenvalues EBANDS = -2300.11995508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.07842791 eV energy without entropy = 235.01626515 energy(sigma->0) = 235.05770699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5761258E+03 (-0.5714273E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -19452.17351565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.00279506 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01206448 eigenvalues EBANDS = -2876.19561287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -341.04732816 eV energy without entropy = -341.05939264 energy(sigma->0) = -341.05134965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7304316E+02 (-0.7259311E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -19452.17351565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.00279506 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02758501 eigenvalues EBANDS = -2949.25428966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.09048442 eV energy without entropy = -414.11806942 energy(sigma->0) = -414.09967942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1794615E+01 (-0.1790027E+01) number of electron 184.0000180 magnetization augmentation part 8.2170719 magnetization Broyden mixing: rms(total) = 0.43345E+01 rms(broyden)= 0.43317E+01 rms(prec ) = 0.45043E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -19452.17351565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.00279506 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02752477 eigenvalues EBANDS = -2951.04884415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.88509914 eV energy without entropy = -415.91262391 energy(sigma->0) = -415.89427407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4940734E+02 (-0.1556511E+02) number of electron 184.0000155 magnetization augmentation part 6.1514952 magnetization Broyden mixing: rms(total) = 0.21001E+01 rms(broyden)= 0.20991E+01 rms(prec ) = 0.21367E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 1.0915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -19880.13258103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.28979126 PAW double counting = 9886.44485712 -9740.82882707 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2493.96128884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.47775852 eV energy without entropy = -366.48935433 energy(sigma->0) = -366.48162379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3135408E+01 (-0.1367160E+01) number of electron 184.0000154 magnetization augmentation part 5.9273207 magnetization Broyden mixing: rms(total) = 0.10772E+01 rms(broyden)= 0.10769E+01 rms(prec ) = 0.11029E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 1.2574 1.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -19998.62463083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.09573014 PAW double counting = 14245.81313175 -14100.67053385 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2378.66633818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.34235093 eV energy without entropy = -363.35394674 energy(sigma->0) = -363.34621620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1499191E+01 (-0.2454939E+00) number of electron 184.0000153 magnetization augmentation part 6.0149368 magnetization Broyden mixing: rms(total) = 0.43670E+00 rms(broyden)= 0.43665E+00 rms(prec ) = 0.45574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 2.2267 1.0525 1.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20072.58605634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.12085660 PAW double counting = 16385.22989135 -16240.31069515 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2307.00744631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.84315981 eV energy without entropy = -361.85475562 energy(sigma->0) = -361.84702508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5742669E+00 (-0.6755293E-01) number of electron 184.0000152 magnetization augmentation part 5.9660697 magnetization Broyden mixing: rms(total) = 0.10350E+00 rms(broyden)= 0.10341E+00 rms(prec ) = 0.12226E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3740 2.2752 0.9842 0.9842 1.2524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20154.32432779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.25527614 PAW double counting = 17991.74461611 -17847.09718267 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2228.55756470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.26889286 eV energy without entropy = -361.28048868 energy(sigma->0) = -361.27275813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6113766E-01 (-0.8736697E-02) number of electron 184.0000152 magnetization augmentation part 5.9618808 magnetization Broyden mixing: rms(total) = 0.69553E-01 rms(broyden)= 0.69538E-01 rms(prec ) = 0.85986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 2.0604 1.8897 1.0674 1.0674 0.9049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20175.64571288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.80484938 PAW double counting = 18081.69212267 -17936.98660906 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2207.78269536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.20775521 eV energy without entropy = -361.21935102 energy(sigma->0) = -361.21162048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3492835E-01 (-0.2933649E-02) number of electron 184.0000151 magnetization augmentation part 5.9641781 magnetization Broyden mixing: rms(total) = 0.37598E-01 rms(broyden)= 0.37589E-01 rms(prec ) = 0.53264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 2.3484 2.3484 0.9878 0.9878 1.0211 1.0211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20196.29626610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.14930807 PAW double counting = 18059.33364150 -17914.54002606 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2187.52977430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.17282686 eV energy without entropy = -361.18442267 energy(sigma->0) = -361.17669213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1651523E-01 (-0.1374414E-02) number of electron 184.0000151 magnetization augmentation part 5.9589094 magnetization Broyden mixing: rms(total) = 0.20620E-01 rms(broyden)= 0.20614E-01 rms(prec ) = 0.33974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 2.9405 2.4582 1.1542 1.1542 0.9505 0.9866 0.9866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20215.39168318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.50220190 PAW double counting = 18055.27885172 -17910.44578508 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2168.81018702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.15631163 eV energy without entropy = -361.16790744 energy(sigma->0) = -361.16017690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8797008E-03 (-0.1389813E-02) number of electron 184.0000151 magnetization augmentation part 5.9569587 magnetization Broyden mixing: rms(total) = 0.14775E-01 rms(broyden)= 0.14769E-01 rms(prec ) = 0.23031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 3.0669 2.5076 1.1544 1.1544 0.9650 0.9650 1.0509 1.0509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20232.41146953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.73788971 PAW double counting = 18040.30142897 -17895.43685180 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2152.05847872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.15719133 eV energy without entropy = -361.16878714 energy(sigma->0) = -361.16105660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1249240E-01 (-0.5436959E-03) number of electron 184.0000151 magnetization augmentation part 5.9563785 magnetization Broyden mixing: rms(total) = 0.10161E-01 rms(broyden)= 0.10154E-01 rms(prec ) = 0.16097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5851 3.7119 2.4770 1.9516 1.0641 1.0641 1.0989 1.0989 0.9940 0.8052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20241.33874077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.79651447 PAW double counting = 18021.56506532 -17876.69179626 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2143.21101652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.16968373 eV energy without entropy = -361.18127954 energy(sigma->0) = -361.17354900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1381799E-01 (-0.3653779E-03) number of electron 184.0000151 magnetization augmentation part 5.9556331 magnetization Broyden mixing: rms(total) = 0.63213E-02 rms(broyden)= 0.63186E-02 rms(prec ) = 0.93462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6911 4.8896 2.6896 2.3421 1.0146 1.0146 1.1233 1.0112 1.0112 0.9072 0.9072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20251.97684933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.87809052 PAW double counting = 18012.77008639 -17867.89050661 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2132.67461273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.18350172 eV energy without entropy = -361.19509753 energy(sigma->0) = -361.18736699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8054531E-02 (-0.2174032E-03) number of electron 184.0000151 magnetization augmentation part 5.9550035 magnetization Broyden mixing: rms(total) = 0.47329E-02 rms(broyden)= 0.47307E-02 rms(prec ) = 0.63342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7132 5.5908 2.6866 2.3527 1.1062 1.1062 1.0231 1.0231 1.0992 1.0642 1.0642 0.7284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20257.08035562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.90424300 PAW double counting = 18009.25724156 -17864.37682429 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2127.60615093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.19155625 eV energy without entropy = -361.20315206 energy(sigma->0) = -361.19542152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7752343E-02 (-0.7210550E-04) number of electron 184.0000151 magnetization augmentation part 5.9550904 magnetization Broyden mixing: rms(total) = 0.41446E-02 rms(broyden)= 0.41427E-02 rms(prec ) = 0.51003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7501 5.7976 2.8578 2.4413 1.5401 1.5401 1.0229 1.0229 1.0121 1.0121 0.9917 0.8811 0.8811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20259.07864796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.90345910 PAW double counting = 18011.35912285 -17866.47686210 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2125.61667052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.19930859 eV energy without entropy = -361.21090440 energy(sigma->0) = -361.20317386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8185133E-02 (-0.5051310E-04) number of electron 184.0000151 magnetization augmentation part 5.9548043 magnetization Broyden mixing: rms(total) = 0.20062E-02 rms(broyden)= 0.20056E-02 rms(prec ) = 0.26775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8323 6.8471 3.2222 2.4117 2.4117 1.0431 1.0431 1.1498 1.1498 0.9631 0.9631 0.9063 0.8546 0.8546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20260.32097762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.89766406 PAW double counting = 18019.04950256 -17874.16746686 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2124.37650591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.20749373 eV energy without entropy = -361.21908954 energy(sigma->0) = -361.21135900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3654256E-02 (-0.2205366E-04) number of electron 184.0000151 magnetization augmentation part 5.9550874 magnetization Broyden mixing: rms(total) = 0.17192E-02 rms(broyden)= 0.17186E-02 rms(prec ) = 0.20780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8501 7.0807 3.6536 2.3758 2.3758 1.0049 1.0049 1.3125 1.1922 1.1922 0.9869 0.9869 0.8213 0.9567 0.9567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20260.94402568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.89010885 PAW double counting = 18020.00112109 -17875.11748952 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.75115276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21114798 eV energy without entropy = -361.22274379 energy(sigma->0) = -361.21501325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2020251E-02 (-0.1093111E-04) number of electron 184.0000151 magnetization augmentation part 5.9548890 magnetization Broyden mixing: rms(total) = 0.10648E-02 rms(broyden)= 0.10643E-02 rms(prec ) = 0.13166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8328 7.4602 3.7530 2.3802 2.3802 1.3439 1.3439 1.1177 1.1177 0.9978 0.9978 1.0218 1.0218 0.8856 0.8352 0.8352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20261.14010977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88739829 PAW double counting = 18020.53791532 -17875.65475911 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.55390300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21316823 eV energy without entropy = -361.22476404 energy(sigma->0) = -361.21703350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7632211E-03 (-0.2095322E-05) number of electron 184.0000151 magnetization augmentation part 5.9548314 magnetization Broyden mixing: rms(total) = 0.76257E-03 rms(broyden)= 0.76237E-03 rms(prec ) = 0.97363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8664 7.7080 3.9994 2.5003 2.5003 1.4487 1.4487 1.3149 1.1011 1.1011 1.0657 1.0657 0.9899 0.9899 0.9008 0.9008 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20261.22997770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88566348 PAW double counting = 18019.91261233 -17875.02941048 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.46310913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21393145 eV energy without entropy = -361.22552726 energy(sigma->0) = -361.21779672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1030826E-02 (-0.4835412E-05) number of electron 184.0000151 magnetization augmentation part 5.9548751 magnetization Broyden mixing: rms(total) = 0.40441E-03 rms(broyden)= 0.40404E-03 rms(prec ) = 0.54076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9108 7.9858 4.8508 2.6028 2.6028 1.9502 1.1684 1.1684 1.3136 1.3136 0.9833 0.9833 0.9992 0.9992 0.9340 0.9340 0.8474 0.8474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20261.32278984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88429944 PAW double counting = 18019.29410386 -17874.41057240 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.37029338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21496228 eV energy without entropy = -361.22655809 energy(sigma->0) = -361.21882755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4094423E-03 (-0.1650372E-05) number of electron 184.0000151 magnetization augmentation part 5.9549105 magnetization Broyden mixing: rms(total) = 0.43247E-03 rms(broyden)= 0.43231E-03 rms(prec ) = 0.49809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9131 8.3363 5.0911 2.7877 2.6310 1.9331 1.1012 1.1012 1.0634 1.0634 1.1833 1.1833 1.1832 1.1832 0.9977 0.9977 0.8837 0.8837 0.8308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20261.35570330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88315223 PAW double counting = 18019.11121379 -17874.22779992 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.33652456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21537172 eV energy without entropy = -361.22696753 energy(sigma->0) = -361.21923699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1585899E-03 (-0.4856661E-06) number of electron 184.0000151 magnetization augmentation part 5.9549015 magnetization Broyden mixing: rms(total) = 0.25636E-03 rms(broyden)= 0.25628E-03 rms(prec ) = 0.30952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9238 8.3851 5.4809 2.9267 2.5388 2.0097 1.1692 1.1692 1.5226 1.2188 1.2188 1.3271 0.9960 0.9960 1.0040 1.0040 0.9467 0.8971 0.8971 0.8456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20261.38482711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88322374 PAW double counting = 18018.98012551 -17874.09679294 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.30754955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21553031 eV energy without entropy = -361.22712612 energy(sigma->0) = -361.21939558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1189013E-03 (-0.5195915E-06) number of electron 184.0000151 magnetization augmentation part 5.9548508 magnetization Broyden mixing: rms(total) = 0.21016E-03 rms(broyden)= 0.20998E-03 rms(prec ) = 0.24259E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9384 8.5094 5.6865 3.1916 2.6422 2.1774 1.7610 1.1716 1.1716 1.2458 1.2458 1.1885 1.1885 1.0275 1.0275 0.9869 0.9869 0.9191 0.9191 0.8605 0.8605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20261.40386437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88346215 PAW double counting = 18018.98275237 -17874.09959129 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.28869811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21564921 eV energy without entropy = -361.22724502 energy(sigma->0) = -361.21951448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7496321E-04 (-0.2260420E-06) number of electron 184.0000151 magnetization augmentation part 5.9548535 magnetization Broyden mixing: rms(total) = 0.15352E-03 rms(broyden)= 0.15348E-03 rms(prec ) = 0.17200E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9702 8.5777 6.1447 3.6557 2.5809 2.4860 1.9351 1.1955 1.1955 1.3362 1.3362 1.1721 1.1721 0.9985 0.9985 0.9897 0.9897 0.9951 0.9951 0.8922 0.8922 0.8351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20261.41830282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88336444 PAW double counting = 18018.77725015 -17873.89405935 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.27426663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21572418 eV energy without entropy = -361.22731999 energy(sigma->0) = -361.21958945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3643212E-04 (-0.1661188E-06) number of electron 184.0000151 magnetization augmentation part 5.9548651 magnetization Broyden mixing: rms(total) = 0.83054E-04 rms(broyden)= 0.82995E-04 rms(prec ) = 0.95099E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9774 8.6276 6.4559 3.9883 2.6143 2.6143 1.9780 1.2268 1.2268 1.1983 1.1983 1.0109 1.0109 1.2182 1.2182 1.2744 0.9956 0.9956 1.1435 0.8948 0.8948 0.8584 0.8584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20261.42721947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88339986 PAW double counting = 18018.80275675 -17873.91954080 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.26544699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21576061 eV energy without entropy = -361.22735642 energy(sigma->0) = -361.21962588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1465632E-04 (-0.6539406E-07) number of electron 184.0000151 magnetization augmentation part 5.9548614 magnetization Broyden mixing: rms(total) = 0.39909E-04 rms(broyden)= 0.39887E-04 rms(prec ) = 0.50131E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9933 8.8262 6.5614 4.2939 2.6233 2.6233 1.8810 1.8810 1.2470 1.2470 1.2026 1.2026 1.0085 1.0085 1.2152 1.2152 1.2507 0.9943 0.9943 0.9667 0.9667 0.8972 0.8972 0.8414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20261.43319689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88349594 PAW double counting = 18018.88774733 -17874.00453880 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.25957289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21577527 eV energy without entropy = -361.22737108 energy(sigma->0) = -361.21964054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9344338E-05 (-0.3928301E-07) number of electron 184.0000151 magnetization augmentation part 5.9548614 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13919.45698863 -Hartree energ DENC = -20261.43426736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88341444 PAW double counting = 18018.90551990 -17874.02227367 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.25846796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.21578461 eV energy without entropy = -361.22738042 energy(sigma->0) = -361.21964988 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.4278 2 -57.1011 3 -58.0557 4 -57.7748 5 -58.2138 6 -58.2700 7 -92.8254 8 -93.3881 9 -92.9719 10 -93.1801 11 -92.9665 12 -93.7024 13 -93.7974 14 -93.5809 15 -93.3433 16 -94.0025 17 -78.7481 18 -79.4304 19 -80.4648 20 -80.0158 21 -79.6553 22 -80.0368 23 -80.4911 24 -80.1727 25 -72.0553 26 -72.5214 27 -72.4404 28 -72.9187 29 -71.9812 30 -73.4717 31 -41.7401 32 -41.5662 33 -41.8614 34 -41.0536 35 -40.9464 36 -41.0392 37 -41.7914 38 -41.7594 39 -41.6698 40 -44.7025 41 -44.2670 42 -40.1146 43 -40.7620 44 -39.9086 45 -40.8298 46 -39.7450 47 -40.1986 48 -43.1637 49 -42.3713 50 -40.9605 51 -42.9941 52 -41.9948 53 -41.9941 54 -42.6382 55 -41.4966 56 -41.1049 57 -40.6396 58 -41.7772 59 -41.8610 60 -41.7386 61 -43.6762 62 -45.4797 63 -39.7473 64 -39.6677 65 -40.4493 66 -39.4917 67 -40.9461 68 -40.5240 69 -44.6319 70 -59.6438 71 -43.6765 72 -42.7330 E-fermi : -4.1228 XC(G=0): -1.0470 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9647 2.00000 2 -24.9513 2.00000 3 -24.2347 2.00000 4 -24.0608 2.00000 5 -24.0137 2.00000 6 -23.4324 2.00000 7 -22.9755 2.00000 8 -22.2839 2.00000 9 -21.2978 2.00000 10 -21.1602 2.00000 11 -20.5760 2.00000 12 -20.5414 2.00000 13 -20.1840 2.00000 14 -19.0497 2.00000 15 -17.5329 2.00000 16 -17.1849 2.00000 17 -16.8884 2.00000 18 -16.6707 2.00000 19 -16.1702 2.00000 20 -16.0499 2.00000 21 -13.8989 2.00000 22 -13.7968 2.00000 23 -13.5175 2.00000 24 -13.4291 2.00000 25 -13.1013 2.00000 26 -13.0601 2.00000 27 -12.8026 2.00000 28 -12.5504 2.00000 29 -12.2526 2.00000 30 -12.0923 2.00000 31 -11.9115 2.00000 32 -11.4913 2.00000 33 -11.2523 2.00000 34 -11.1261 2.00000 35 -10.8075 2.00000 36 -10.7616 2.00000 37 -10.5795 2.00000 38 -10.5440 2.00000 39 -10.2302 2.00000 40 -10.1822 2.00000 41 -10.0767 2.00000 42 -10.0266 2.00000 43 -9.9772 2.00000 44 -9.8683 2.00000 45 -9.7927 2.00000 46 -9.7292 2.00000 47 -9.7182 2.00000 48 -9.6345 2.00000 49 -9.4780 2.00000 50 -9.3948 2.00000 51 -9.2213 2.00000 52 -9.1585 2.00000 53 -9.0726 2.00000 54 -8.9067 2.00000 55 -8.8830 2.00000 56 -8.7698 2.00000 57 -8.7471 2.00000 58 -8.6633 2.00000 59 -8.5636 2.00000 60 -8.5541 2.00000 61 -8.3663 2.00000 62 -8.3139 2.00000 63 -8.1881 2.00000 64 -8.0035 2.00000 65 -7.9879 2.00000 66 -7.9180 2.00000 67 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6.39735 5.66483 -3.259039 4.868233 0.190230 16.91104 7.21102 8.34023 2.735589 -0.271844 4.650548 8.07650 9.93757 2.42554 -1.656479 3.676814 0.359881 9.20890 10.21992 5.00864 0.069973 0.645172 0.565414 5.68864 11.27566 2.09718 -0.801934 0.259625 -0.133481 3.99216 11.84960 4.17271 -1.132832 -0.081076 -0.153092 17.77842 11.80733 5.25294 4.155097 1.807522 0.746548 19.32298 10.14038 7.12354 -0.893975 -0.092913 -0.571482 19.82304 14.18643 5.04311 -1.692498 3.658609 -1.594472 20.89842 15.52366 7.01508 -0.078047 -2.545975 -2.592236 11.67482 9.58706 5.96048 -0.011194 -1.211978 0.102502 10.10111 9.07903 8.43881 1.710588 2.354763 1.586134 13.21967 11.10576 4.61392 6.584885 -0.954815 -0.912044 17.90998 7.42517 6.98977 -0.282941 -0.123808 -0.957316 18.53046 7.78109 9.90191 -44.115129 57.736336 -30.811742 18.02956 5.22308 4.84154 4.845156 -7.017777 0.061419 5.98236 10.01723 5.56850 -0.090942 0.187005 0.449216 6.65648 11.60306 4.96923 -0.381707 -0.183574 0.174175 7.56579 10.88165 2.07628 1.768850 -3.644891 1.327782 7.59101 7.30789 5.02727 -0.263428 0.132133 0.657304 8.69849 7.43352 3.74777 0.159395 0.190771 -0.324004 6.97949 7.64534 3.41929 -0.111235 -0.133129 -0.185380 3.14950 9.38967 2.47968 0.167231 -0.269931 0.134419 3.39441 8.89152 4.19213 0.207277 0.085623 -0.340688 4.51922 8.28307 2.92528 -0.254792 0.183127 -0.028705 5.01890 11.74135 1.56074 0.294621 0.064904 -0.215315 3.06690 11.57388 4.38537 0.797031 0.308636 -0.266982 11.21161 11.32633 4.15420 0.285129 0.792444 -1.568869 10.60534 11.97068 6.28054 -0.280583 1.305426 1.445500 14.01204 8.55291 5.82109 -0.028508 0.122335 -0.313657 13.21726 8.77230 3.60781 -0.390833 -0.833363 -1.481167 10.20210 7.47329 6.49044 -0.130024 -0.328078 -0.049080 12.30878 7.71028 7.65372 0.079737 0.056544 0.285071 9.20527 9.48359 8.18585 -0.424319 -0.279138 -0.403284 10.53788 9.90552 9.03367 -0.708001 -2.157747 -1.272046 14.64035 11.15359 4.59459 -4.453145 0.081111 -0.094998 13.10530 11.62933 5.48307 0.181705 0.074307 0.497449 19.51585 12.82698 8.48575 0.448758 0.318944 -0.167002 20.78626 12.67848 7.20973 0.486258 -0.285052 0.032981 18.53063 12.42961 4.70525 -2.660576 -2.031999 1.872193 16.91309 11.73022 9.26166 1.049669 -0.378183 -1.855462 17.06476 10.48586 7.64294 -1.205799 2.476925 1.734743 16.37483 12.41376 7.52522 1.528574 -2.185336 1.546236 17.96473 16.57138 6.93542 0.256662 -0.286766 0.217890 18.08752 15.70172 8.51229 0.432627 -0.114648 -0.615282 17.05778 15.11326 7.23612 0.289763 -0.233444 -0.166445 19.62641 15.06543 4.40135 0.846672 -3.265497 2.291400 20.86314 16.14985 7.67576 -0.170789 2.485235 2.632838 19.53846 8.39069 5.27002 -0.154496 -0.079161 0.727229 20.49208 8.09776 7.60103 -0.519022 -0.245520 -0.382569 15.98746 5.94741 6.14933 0.219164 -0.212336 0.343449 16.98524 7.34136 4.48641 0.257854 -0.248361 0.655357 15.84340 8.15526 8.87649 0.241933 -0.311263 -0.740894 16.73530 5.73793 8.79780 -0.232145 0.917641 -0.629605 18.22128 8.58106 9.98967 -2.757901 9.605988 2.368937 18.84592 7.29339 10.08519 44.450713 -67.595553 26.593289 18.85197 5.41274 4.21689 -0.959481 -0.068399 0.525588 18.38527 4.24793 5.46182 -1.340247 3.323425 -2.203245 ----------------------------------------------------------------------------------- total drift: -0.026283 -0.035550 0.007248 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -361.2157846098 eV energy without entropy= -361.2273804205 energy(sigma->0) = -361.21964988 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.674 1.515 0.014 2.202 2 0.676 1.520 0.018 2.214 3 0.669 1.493 0.017 2.178 4 0.680 1.535 0.014 2.228 5 0.659 1.361 0.012 2.031 6 0.667 1.469 0.016 2.153 7 0.666 0.945 0.315 1.925 8 0.677 0.971 0.321 1.969 9 0.694 1.011 0.276 1.981 10 0.689 0.962 0.210 1.860 11 0.681 0.978 0.225 1.885 12 0.666 0.906 0.294 1.865 13 0.668 0.933 0.295 1.896 14 0.668 0.919 0.251 1.838 15 0.688 1.027 0.284 1.999 16 0.690 0.881 0.163 1.734 17 1.257 2.835 0.007 4.099 18 1.231 2.964 0.004 4.200 19 1.250 2.935 0.011 4.196 20 1.247 2.929 0.010 4.187 21 1.265 2.795 0.007 4.067 22 1.243 2.940 0.005 4.188 23 1.258 2.842 0.008 4.108 24 1.245 2.978 0.012 4.235 25 0.978 2.187 0.007 3.172 26 0.976 2.163 0.014 3.153 27 1.028 2.005 0.013 3.046 28 0.980 2.194 0.007 3.181 29 1.042 2.530 0.024 3.595 30 0.989 2.165 0.013 3.166 31 0.161 0.002 0.000 0.163 32 0.157 0.002 0.000 0.159 33 0.118 0.003 0.000 0.122 34 0.165 0.002 0.000 0.167 35 0.162 0.002 0.000 0.164 36 0.163 0.002 0.000 0.166 37 0.159 0.002 0.000 0.162 38 0.159 0.002 0.000 0.161 39 0.159 0.002 0.000 0.161 40 0.154 0.006 0.000 0.160 41 0.150 0.005 0.000 0.156 42 0.163 0.001 0.000 0.164 43 0.164 0.001 0.000 0.164 44 0.149 0.001 0.000 0.150 45 0.160 0.001 0.000 0.161 46 0.154 0.001 0.000 0.155 47 0.152 0.001 0.000 0.153 48 0.162 0.004 0.000 0.166 49 0.142 0.003 0.000 0.145 50 0.108 0.001 0.000 0.108 51 0.164 0.004 0.000 0.168 52 0.157 0.002 0.000 0.159 53 0.161 0.002 0.000 0.164 54 0.121 0.003 0.000 0.124 55 0.146 0.002 0.000 0.148 56 0.136 0.001 0.000 0.138 57 0.137 0.001 0.000 0.138 58 0.159 0.002 0.000 0.161 59 0.157 0.002 0.000 0.159 60 0.160 0.002 0.000 0.162 61 0.124 0.003 0.000 0.128 62 0.175 0.008 0.001 0.183 63 0.146 0.001 0.000 0.147 64 0.148 0.001 0.000 0.148 65 0.150 0.001 0.000 0.151 66 0.146 0.001 0.000 0.147 67 0.143 0.001 0.000 0.143 68 0.141 0.001 0.000 0.142 69 0.209 0.008 0.001 0.218 70 0.373 0.022 0.002 0.397 71 0.151 0.003 0.000 0.155 72 0.125 0.002 0.000 0.127 -------------------------------------------------- tot 33.39 55.00 2.87 91.26 total amount of memory used by VASP MPI-rank0 563066. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8034. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 685.149 User time (sec): 623.713 System time (sec): 61.437 Elapsed time (sec): 686.122 Maximum memory used (kb): 1292356. Average memory used (kb): N/A Minor page faults: 363090 Major page faults: 0 Voluntary context switches: 12291