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 02:26:47 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.333 0.587 0.608- 33 0.98 7 1.65 18 0.277 0.505 0.525- 9 1.64 7 1.65 19 0.406 0.646 0.513- 40 0.97 8 1.68 20 0.405 0.653 0.330- 41 0.97 8 1.66 21 0.617 0.307 0.495- 54 0.98 12 1.66 22 0.611 0.431 0.432- 14 1.65 12 1.65 23 0.592 0.195 0.387- 61 0.97 13 1.68 24 0.606 0.197 0.212- 62 0.97 13 1.67 25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76 26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72 27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73 28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76 29 0.626 0.591 0.299- 69 1.02 70 1.02 16 1.72 30 0.698 0.605 0.635- 72 1.02 71 1.02 15 1.73 31 0.349 0.519 0.372- 1 1.10 32 0.324 0.597 0.400- 1 1.10 33 0.357 0.619 0.595- 17 0.98 34 0.359 0.410 0.520- 2 1.10 35 0.349 0.433 0.633- 2 1.10 36 0.398 0.462 0.576- 2 1.10 37 0.485 0.572 0.410- 3 1.10 38 0.452 0.514 0.350- 3 1.10 39 0.455 0.510 0.469- 3 1.10 40 0.431 0.676 0.523- 19 0.97 41 0.433 0.662 0.301- 20 0.97 42 0.219 0.556 0.633- 9 1.49 43 0.199 0.537 0.478- 9 1.49 44 0.156 0.356 0.687- 10 1.49 45 0.192 0.452 0.761- 10 1.49 46 0.267 0.340 0.548- 11 1.49 47 0.188 0.308 0.543- 11 1.49 48 0.249 0.398 0.381- 26 1.02 49 0.194 0.385 0.375- 26 1.02 50 0.122 0.523 0.695- 27 1.02 51 0.099 0.470 0.622- 27 1.02 52 0.573 0.355 0.264- 4 1.10 53 0.628 0.328 0.291- 4 1.10 54 0.615 0.260 0.478- 21 0.98 55 0.510 0.398 0.419- 5 1.10 56 0.527 0.387 0.531- 5 1.10 57 0.512 0.316 0.466- 5 1.10 58 0.507 0.170 0.264- 6 1.10 59 0.507 0.247 0.205- 6 1.10 60 0.495 0.246 0.322- 6 1.10 61 0.595 0.147 0.384- 23 0.97 62 0.593 0.193 0.154- 24 0.97 63 0.676 0.447 0.542- 14 1.49 64 0.686 0.476 0.384- 14 1.49 65 0.618 0.647 0.605- 15 1.49 66 0.629 0.532 0.660- 15 1.49 67 0.565 0.610 0.417- 16 1.50 68 0.632 0.680 0.427- 16 1.49 69 0.609 0.553 0.269- 29 1.02 70 0.658 0.595 0.275- 29 1.02 71 0.719 0.568 0.652- 30 1.02 72 0.715 0.644 0.608- 30 1.02 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) 0.349261570 0.559841900 0.421599850 0.361853160 0.450869580 0.568102600 0.453580410 0.544428120 0.411137690 0.592700860 0.322789800 0.310233430 0.528645810 0.365106910 0.463797380 0.515841610 0.223044700 0.268773710 0.330191720 0.526807630 0.532659150 0.404466940 0.602015090 0.417378780 0.224922800 0.510469700 0.555291970 0.169313690 0.427499740 0.678695860 0.220925310 0.361763060 0.522756950 0.587914830 0.356373470 0.427191650 0.576741630 0.233724080 0.292346660 0.654309420 0.476247760 0.460849130 0.645223970 0.584881770 0.598298780 0.614809320 0.610902840 0.408905400 0.333477380 0.587078190 0.607936260 0.277233420 0.504951920 0.524679080 0.406140030 0.646257450 0.512599070 0.404813610 0.653181980 0.329857900 0.616516520 0.307269660 0.495270770 0.610562630 0.431377910 0.432232460 0.592093060 0.195082970 0.386587990 0.606455200 0.196660040 0.212473390 0.205317970 0.431751690 0.586783240 0.222123250 0.374362870 0.409221500 0.121806550 0.475845460 0.671548840 0.638819680 0.557280320 0.487974490 0.625980060 0.591494620 0.299455820 0.698135090 0.604746370 0.634848590 0.348827540 0.519404910 0.371574700 0.324284130 0.596944290 0.399635120 0.357250130 0.619248140 0.594834130 0.358545070 0.409858060 0.519629060 0.349217230 0.432813240 0.632630130 0.397561940 0.461900390 0.576352260 0.485374210 0.572059500 0.410424240 0.452219860 0.513788570 0.350205190 0.454535170 0.510258820 0.468590740 0.431294950 0.675789160 0.522775050 0.433135590 0.661665740 0.300791420 0.219191670 0.556142980 0.633315700 0.199436630 0.537079690 0.477562810 0.156440130 0.355781100 0.686865240 0.192379650 0.451855800 0.760541610 0.266857980 0.340064350 0.547638410 0.187796690 0.308339260 0.543091440 0.248599340 0.398193380 0.381195490 0.193653820 0.384898720 0.375161540 0.121626730 0.523470660 0.695202320 0.099149650 0.469853100 0.621776960 0.573286750 0.354557680 0.264281400 0.628034000 0.327907780 0.290641300 0.615008660 0.260146470 0.477715500 0.509513550 0.398118140 0.419276520 0.527415680 0.386516520 0.531348790 0.511855680 0.316199960 0.466102270 0.506565640 0.169919160 0.264133620 0.506560410 0.247190450 0.205412050 0.495425250 0.245913070 0.321544410 0.594812970 0.146746530 0.384286170 0.593281370 0.192724580 0.153714180 0.676332990 0.447436490 0.541517300 0.686002170 0.475800500 0.384171510 0.617761240 0.646987590 0.604861120 0.628906040 0.531841820 0.659959660 0.565088540 0.610187800 0.416616380 0.631880600 0.679712850 0.426865690 0.609464080 0.553250100 0.269182750 0.657614160 0.595170050 0.275075300 0.719443820 0.567528900 0.652493730 0.715022790 0.643752440 0.607604660 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) 0.34926157 0.55984190 0.42159985 0.36185316 0.45086958 0.56810260 0.45358041 0.54442812 0.41113769 0.59270086 0.32278980 0.31023343 0.52864581 0.36510691 0.46379738 0.51584161 0.22304470 0.26877371 0.33019172 0.52680763 0.53265915 0.40446694 0.60201509 0.41737878 0.22492280 0.51046970 0.55529197 0.16931369 0.42749974 0.67869586 0.22092531 0.36176306 0.52275695 0.58791483 0.35637347 0.42719165 0.57674163 0.23372408 0.29234666 0.65430942 0.47624776 0.46084913 0.64522397 0.58488177 0.59829878 0.61480932 0.61090284 0.40890540 0.33347738 0.58707819 0.60793626 0.27723342 0.50495192 0.52467908 0.40614003 0.64625745 0.51259907 0.40481361 0.65318198 0.32985790 0.61651652 0.30726966 0.49527077 0.61056263 0.43137791 0.43223246 0.59209306 0.19508297 0.38658799 0.60645520 0.19666004 0.21247339 0.20531797 0.43175169 0.58678324 0.22212325 0.37436287 0.40922150 0.12180655 0.47584546 0.67154884 0.63881968 0.55728032 0.48797449 0.62598006 0.59149462 0.29945582 0.69813509 0.60474637 0.63484859 0.34882754 0.51940491 0.37157470 0.32428413 0.59694429 0.39963512 0.35725013 0.61924814 0.59483413 0.35854507 0.40985806 0.51962906 0.34921723 0.43281324 0.63263013 0.39756194 0.46190039 0.57635226 0.48537421 0.57205950 0.41042424 0.45221986 0.51378857 0.35020519 0.45453517 0.51025882 0.46859074 0.43129495 0.67578916 0.52277505 0.43313559 0.66166574 0.30079142 0.21919167 0.55614298 0.63331570 0.19943663 0.53707969 0.47756281 0.15644013 0.35578110 0.68686524 0.19237965 0.45185580 0.76054161 0.26685798 0.34006435 0.54763841 0.18779669 0.30833926 0.54309144 0.24859934 0.39819338 0.38119549 0.19365382 0.38489872 0.37516154 0.12162673 0.52347066 0.69520232 0.09914965 0.46985310 0.62177696 0.57328675 0.35455768 0.26428140 0.62803400 0.32790778 0.29064130 0.61500866 0.26014647 0.47771550 0.50951355 0.39811814 0.41927652 0.52741568 0.38651652 0.53134879 0.51185568 0.31619996 0.46610227 0.50656564 0.16991916 0.26413362 0.50656041 0.24719045 0.20541205 0.49542525 0.24591307 0.32154441 0.59481297 0.14674653 0.38428617 0.59328137 0.19272458 0.15371418 0.67633299 0.44743649 0.54151730 0.68600217 0.47580050 0.38417151 0.61776124 0.64698759 0.60486112 0.62890604 0.53184182 0.65995966 0.56508854 0.61018780 0.41661638 0.63188060 0.67971285 0.42686569 0.60946408 0.55325010 0.26918275 0.65761416 0.59517005 0.27507530 0.71944382 0.56752890 0.65249373 0.71502279 0.64375244 0.60760466 position of ions in cartesian coordinates (Angst): 10.47784710 11.19683800 6.32399775 10.85559480 9.01739160 8.52153900 13.60741230 10.88856240 6.16706535 17.78102580 6.45579600 4.65350145 15.85937430 7.30213820 6.95696070 15.47524830 4.46089400 4.03160565 9.90575160 10.53615260 7.98988725 12.13400820 12.04030180 6.26068170 6.74768400 10.20939400 8.32937955 5.07941070 8.54999480 10.18043790 6.62775930 7.23526120 7.84135425 17.63744490 7.12746940 6.40787475 17.30224890 4.67448160 4.38519990 19.62928260 9.52495520 6.91273695 19.35671910 11.69763540 8.97448170 18.44427960 12.21805680 6.13358100 10.00432140 11.74156380 9.11904390 8.31700260 10.09903840 7.87018620 12.18420090 12.92514900 7.68898605 12.14440830 13.06363960 4.94786850 18.49549560 6.14539320 7.42906155 18.31687890 8.62755820 6.48348690 17.76279180 3.90165940 5.79881985 18.19365600 3.93320080 3.18710085 6.15953910 8.63503380 8.80174860 6.66369750 7.48725740 6.13832250 3.65419650 9.51690920 10.07323260 19.16459040 11.14560640 7.31961735 18.77940180 11.82989240 4.49183730 20.94405270 12.09492740 9.52272885 10.46482620 10.38809820 5.57362050 9.72852390 11.93888580 5.99452680 10.71750390 12.38496280 8.92251195 10.75635210 8.19716120 7.79443590 10.47651690 8.65626480 9.48945195 11.92685820 9.23800780 8.64528390 14.56122630 11.44119000 6.15636360 13.56659580 10.27577140 5.25307785 13.63605510 10.20517640 7.02886110 12.93884850 13.51578320 7.84162575 12.99406770 13.23331480 4.51187130 6.57575010 11.12285960 9.49973550 5.98309890 10.74159380 7.16344215 4.69320390 7.11562200 10.30297860 5.77138950 9.03711600 11.40812415 8.00573940 6.80128700 8.21457615 5.63390070 6.16678520 8.14637160 7.45798020 7.96386760 5.71793235 5.80961460 7.69797440 5.62742310 3.64880190 10.46941320 10.42803480 2.97448950 9.39706200 9.32665440 17.19860250 7.09115360 3.96422100 18.84102000 6.55815560 4.35961950 18.45025980 5.20292940 7.16573250 15.28540650 7.96236280 6.28914780 15.82247040 7.73033040 7.97023185 15.35567040 6.32399920 6.99153405 15.19696920 3.39838320 3.96200430 15.19681230 4.94380900 3.08118075 14.86275750 4.91826140 4.82316615 17.84438910 2.93493060 5.76429255 17.79844110 3.85449160 2.30571270 20.28998970 8.94872980 8.12275950 20.58006510 9.51601000 5.76257265 18.53283720 12.93975180 9.07291680 18.86718120 10.63683640 9.89939490 16.95265620 12.20375600 6.24924570 18.95641800 13.59425700 6.40298535 18.28392240 11.06500200 4.03774125 19.72842480 11.90340100 4.12612950 21.58331460 11.35057800 9.78740595 21.45068370 12.87504880 9.11406990 -------------------------------------------------------------------------------------------------------- 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 1508449. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2384 Maximum index for augmentation-charges 4254 (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 : 306 total energy-change (2. order) : 0.1616698E+04 (-0.4227504E+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 = 14262.12871148 -Hartree energ DENC = -19780.78125089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60329718 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02180250 eigenvalues EBANDS = -934.08137822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1616.69752924 eV energy without entropy = 1616.71933174 energy(sigma->0) = 1616.70479674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320485E+04 (-0.1243322E+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 = 14262.12871148 -Hartree energ DENC = -19780.78125089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60329718 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05099396 eigenvalues EBANDS = -2254.63903470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.21266922 eV energy without entropy = 296.16167526 energy(sigma->0) = 296.19567123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6542644E+03 (-0.6507047E+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 = 14262.12871148 -Hartree energ DENC = -19780.78125089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60329718 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01590987 eigenvalues EBANDS = -2908.86831260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.05169277 eV energy without entropy = -358.06760264 energy(sigma->0) = -358.05699606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7546566E+02 (-0.7516243E+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 = 14262.12871148 -Hartree energ DENC = -19780.78125089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60329718 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03037107 eigenvalues EBANDS = -2984.34843159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51735056 eV energy without entropy = -433.54772164 energy(sigma->0) = -433.52747425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1711889E+01 (-0.1709015E+01) number of electron 183.9999974 magnetization augmentation part 8.2947043 magnetization Broyden mixing: rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01 rms(prec ) = 0.44259E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -19780.78125089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.60329718 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03058943 eigenvalues EBANDS = -2986.06053853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.22923915 eV energy without entropy = -435.25982857 energy(sigma->0) = -435.23943562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4608144E+02 (-0.1504679E+02) number of electron 183.9999971 magnetization augmentation part 6.3964560 magnetization Broyden mixing: rms(total) = 0.20825E+01 rms(broyden)= 0.20817E+01 rms(prec ) = 0.21205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20207.75246256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.95226532 PAW double counting = 10126.12097859 -9980.63849831 entropy T*S EENTRO = 0.04255490 eigenvalues EBANDS = -2533.24305073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14779570 eV energy without entropy = -389.19035061 energy(sigma->0) = -389.16198067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3528456E+01 (-0.1238110E+01) number of electron 183.9999971 magnetization augmentation part 6.1027413 magnetization Broyden mixing: rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01 rms(prec ) = 0.10670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20347.90978595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.17209447 PAW double counting = 15028.39501311 -14883.63145239 entropy T*S EENTRO = 0.04324114 eigenvalues EBANDS = -2397.05886733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61933987 eV energy without entropy = -385.66258101 energy(sigma->0) = -385.63375359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1455324E+01 (-0.2426098E+00) number of electron 183.9999971 magnetization augmentation part 6.1983198 magnetization Broyden mixing: rms(total) = 0.42968E+00 rms(broyden)= 0.42962E+00 rms(prec ) = 0.44837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 2.2704 1.0743 1.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20418.92292800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.18851807 PAW double counting = 17252.84841356 -17108.29560476 entropy T*S EENTRO = 0.02771949 eigenvalues EBANDS = -2328.38055110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.16401566 eV energy without entropy = -384.19173515 energy(sigma->0) = -384.17325549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5679785E+00 (-0.6925437E-01) number of electron 183.9999972 magnetization augmentation part 6.1695906 magnetization Broyden mixing: rms(total) = 0.10198E+00 rms(broyden)= 0.10188E+00 rms(prec ) = 0.12136E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 2.2882 1.0035 1.0035 1.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20499.19936503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38459126 PAW double counting = 18927.23970304 -18782.98856964 entropy T*S EENTRO = 0.02700012 eigenvalues EBANDS = -2251.42981402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59603719 eV energy without entropy = -383.62303732 energy(sigma->0) = -383.60503724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.6446845E-01 (-0.1318113E-01) number of electron 183.9999972 magnetization augmentation part 6.1566401 magnetization Broyden mixing: rms(total) = 0.72758E-01 rms(broyden)= 0.72706E-01 rms(prec ) = 0.88765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 2.2304 1.4364 1.0514 1.0514 0.7916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20518.91511159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94361306 PAW double counting = 18999.71068345 -18855.41881995 entropy T*S EENTRO = 0.04096379 eigenvalues EBANDS = -2232.26331459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53156875 eV energy without entropy = -383.57253253 energy(sigma->0) = -383.54522334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2376948E-01 (-0.2486959E-02) number of electron 183.9999972 magnetization augmentation part 6.1562429 magnetization Broyden mixing: rms(total) = 0.49778E-01 rms(broyden)= 0.49739E-01 rms(prec ) = 0.64966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.1940 1.6652 1.2213 1.2213 1.0020 0.7044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20532.37513278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19409446 PAW double counting = 18990.67705405 -18846.32085614 entropy T*S EENTRO = 0.04205983 eigenvalues EBANDS = -2219.09543577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50779926 eV energy without entropy = -383.54985909 energy(sigma->0) = -383.52181921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1244213E-01 (-0.6660538E-02) number of electron 183.9999972 magnetization augmentation part 6.1548313 magnetization Broyden mixing: rms(total) = 0.62810E-01 rms(broyden)= 0.62625E-01 rms(prec ) = 0.75629E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 2.2008 2.2008 1.1157 1.1157 0.9654 0.9654 0.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20549.36570783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53159746 PAW double counting = 18990.01805103 -18845.61506206 entropy T*S EENTRO = 0.04140836 eigenvalues EBANDS = -2202.47606118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49535714 eV energy without entropy = -383.53676549 energy(sigma->0) = -383.50915992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.7093172E-02 (-0.8584467E-02) number of electron 183.9999972 magnetization augmentation part 6.1528927 magnetization Broyden mixing: rms(total) = 0.37794E-01 rms(broyden)= 0.37429E-01 rms(prec ) = 0.47915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 2.6723 2.6723 1.0981 1.0981 0.8631 0.8946 0.8946 0.3144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20557.81770238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68015816 PAW double counting = 18978.21196022 -18833.78869958 entropy T*S EENTRO = 0.04289403 eigenvalues EBANDS = -2194.18729148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48826396 eV energy without entropy = -383.53115799 energy(sigma->0) = -383.50256197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.9369000E-03 (-0.5246791E-02) number of electron 183.9999972 magnetization augmentation part 6.1516733 magnetization Broyden mixing: rms(total) = 0.43265E-01 rms(broyden)= 0.43099E-01 rms(prec ) = 0.49888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 2.6935 2.6935 0.9806 0.9806 1.1059 1.1059 0.9019 0.3065 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20571.20885617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88992814 PAW double counting = 18956.46876376 -18812.00725944 entropy T*S EENTRO = 0.04061444 eigenvalues EBANDS = -2181.04093488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48732706 eV energy without entropy = -383.52794150 energy(sigma->0) = -383.50086521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1447038E-02 (-0.1755357E-02) number of electron 183.9999972 magnetization augmentation part 6.1501563 magnetization Broyden mixing: rms(total) = 0.19565E-01 rms(broyden)= 0.19493E-01 rms(prec ) = 0.26203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 3.2127 2.5309 1.2367 1.2367 1.0361 1.0361 0.7920 0.7920 0.3230 0.3230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20574.76832166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93700868 PAW double counting = 18953.65209594 -18809.19036488 entropy T*S EENTRO = 0.04003974 eigenvalues EBANDS = -2177.52964901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48877410 eV energy without entropy = -383.52881385 energy(sigma->0) = -383.50212068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1064641E-01 (-0.6142931E-03) number of electron 183.9999972 magnetization augmentation part 6.1493461 magnetization Broyden mixing: rms(total) = 0.16876E-01 rms(broyden)= 0.16767E-01 rms(prec ) = 0.21425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3041 3.5448 2.5218 1.5057 1.5057 1.0296 1.0296 0.8534 0.8579 0.8579 0.3192 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20583.20172229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02947246 PAW double counting = 18938.85950558 -18794.39081262 entropy T*S EENTRO = 0.04081339 eigenvalues EBANDS = -2169.20709411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49942051 eV energy without entropy = -383.54023390 energy(sigma->0) = -383.51302497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1297214E-01 (-0.2958785E-03) number of electron 183.9999972 magnetization augmentation part 6.1488060 magnetization Broyden mixing: rms(total) = 0.96992E-02 rms(broyden)= 0.96450E-02 rms(prec ) = 0.12695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 4.5174 2.3540 2.3540 1.1662 1.1662 1.1480 1.1480 0.7990 0.7990 0.7867 0.3181 0.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20590.13000236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07762510 PAW double counting = 18929.06653059 -18784.59618459 entropy T*S EENTRO = 0.03947428 eigenvalues EBANDS = -2162.34025275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51239265 eV energy without entropy = -383.55186693 energy(sigma->0) = -383.52555075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1006431E-01 (-0.1989570E-03) number of electron 183.9999972 magnetization augmentation part 6.1494307 magnetization Broyden mixing: rms(total) = 0.79344E-02 rms(broyden)= 0.79309E-02 rms(prec ) = 0.95960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 5.2694 2.4800 2.4800 1.2472 1.2472 1.0985 1.0985 0.8548 0.8548 0.9360 0.8504 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20595.43945563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10707563 PAW double counting = 18923.48765804 -18779.01362153 entropy T*S EENTRO = 0.03935986 eigenvalues EBANDS = -2157.07389040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52245696 eV energy without entropy = -383.56181682 energy(sigma->0) = -383.53557691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.7658587E-02 (-0.6978196E-04) number of electron 183.9999972 magnetization augmentation part 6.1491087 magnetization Broyden mixing: rms(total) = 0.35339E-02 rms(broyden)= 0.35131E-02 rms(prec ) = 0.46683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 5.9695 2.8079 2.4892 1.4746 1.4746 1.2427 1.0901 1.0901 0.8611 0.8611 0.8108 0.8108 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20597.67796885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11154237 PAW double counting = 18923.69763034 -18779.22367274 entropy T*S EENTRO = 0.03957777 eigenvalues EBANDS = -2154.84764151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53011555 eV energy without entropy = -383.56969331 energy(sigma->0) = -383.54330813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8226001E-02 (-0.4812607E-04) number of electron 183.9999972 magnetization augmentation part 6.1487839 magnetization Broyden mixing: rms(total) = 0.37020E-02 rms(broyden)= 0.36891E-02 rms(prec ) = 0.43618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5878 6.7331 3.1475 2.3880 1.7424 1.3118 1.3118 1.0266 1.0266 0.9860 0.9860 0.8659 0.8659 0.7880 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20598.94288474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10407987 PAW double counting = 18930.47361788 -18785.99950920 entropy T*S EENTRO = 0.03971660 eigenvalues EBANDS = -2153.58377904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53834155 eV energy without entropy = -383.57805815 energy(sigma->0) = -383.55158042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3225048E-02 (-0.1250845E-04) number of electron 183.9999972 magnetization augmentation part 6.1487815 magnetization Broyden mixing: rms(total) = 0.20174E-02 rms(broyden)= 0.20160E-02 rms(prec ) = 0.24711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6674 7.3423 3.5965 2.2329 2.2329 1.3993 1.3993 1.1407 1.1407 1.0758 1.0758 0.8556 0.8556 0.8471 0.8471 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20599.40366407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09821226 PAW double counting = 18931.28567546 -18786.81061375 entropy T*S EENTRO = 0.03959049 eigenvalues EBANDS = -2153.12118406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54156660 eV energy without entropy = -383.58115708 energy(sigma->0) = -383.55476342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3348479E-02 (-0.2225856E-04) number of electron 183.9999972 magnetization augmentation part 6.1488987 magnetization Broyden mixing: rms(total) = 0.89740E-03 rms(broyden)= 0.89164E-03 rms(prec ) = 0.11220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6855 7.6358 3.9865 2.4164 2.4164 1.4730 1.4730 1.0743 1.0743 1.0932 1.0932 0.8592 0.8592 0.9126 0.8249 0.8249 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20599.59946324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09013716 PAW double counting = 18931.70990578 -18787.23431259 entropy T*S EENTRO = 0.03949527 eigenvalues EBANDS = -2152.92109453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54491507 eV energy without entropy = -383.58441035 energy(sigma->0) = -383.55808017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.9598966E-03 (-0.4092154E-05) number of electron 183.9999972 magnetization augmentation part 6.1488428 magnetization Broyden mixing: rms(total) = 0.10523E-02 rms(broyden)= 0.10495E-02 rms(prec ) = 0.11993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7532 8.1356 4.4425 2.6106 2.6106 1.5590 1.5590 1.2305 1.2305 1.1457 1.1457 0.8669 0.8669 0.9718 0.8717 0.8717 0.8012 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20599.68112648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08981282 PAW double counting = 18932.31355708 -18787.83806662 entropy T*S EENTRO = 0.03944164 eigenvalues EBANDS = -2152.83991050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54587497 eV energy without entropy = -383.58531662 energy(sigma->0) = -383.55902219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.6555233E-03 (-0.3198720E-05) number of electron 183.9999972 magnetization augmentation part 6.1487761 magnetization Broyden mixing: rms(total) = 0.69847E-03 rms(broyden)= 0.69821E-03 rms(prec ) = 0.79750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7412 8.2557 4.8527 2.6142 2.6142 1.6791 1.1984 1.1984 1.2570 1.2570 1.0180 1.0180 1.0540 1.0540 0.8687 0.8687 0.8190 0.8190 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20599.70697647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08878732 PAW double counting = 18932.03153773 -18787.55600365 entropy T*S EENTRO = 0.03946047 eigenvalues EBANDS = -2152.81375298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54653049 eV energy without entropy = -383.58599097 energy(sigma->0) = -383.55968398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1955754E-03 (-0.6100098E-06) number of electron 183.9999972 magnetization augmentation part 6.1487578 magnetization Broyden mixing: rms(total) = 0.36766E-03 rms(broyden)= 0.36658E-03 rms(prec ) = 0.43808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7746 8.5220 5.0919 2.6818 2.6818 1.3053 1.3053 1.6255 1.6255 1.1612 1.1612 1.2250 1.2250 0.8638 0.8638 0.9541 0.8684 0.8684 0.8259 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20599.72329337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08918985 PAW double counting = 18931.97661930 -18787.50126118 entropy T*S EENTRO = 0.03947472 eigenvalues EBANDS = -2152.79787247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54672607 eV energy without entropy = -383.58620079 energy(sigma->0) = -383.55988431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1818639E-03 (-0.8009646E-06) number of electron 183.9999972 magnetization augmentation part 6.1487762 magnetization Broyden mixing: rms(total) = 0.22769E-03 rms(broyden)= 0.22677E-03 rms(prec ) = 0.27283E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7809 8.6220 5.4190 3.0269 2.4974 1.9333 1.9333 1.1728 1.1728 1.1296 1.1296 1.2047 1.2047 1.1336 0.8647 0.8647 0.8781 0.8781 0.8485 0.8485 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20599.72458085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08883005 PAW double counting = 18931.43697745 -18786.96162471 entropy T*S EENTRO = 0.03948007 eigenvalues EBANDS = -2152.79640702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54690793 eV energy without entropy = -383.58638800 energy(sigma->0) = -383.56006796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7946649E-04 (-0.2391006E-06) number of electron 183.9999972 magnetization augmentation part 6.1487772 magnetization Broyden mixing: rms(total) = 0.17916E-03 rms(broyden)= 0.17884E-03 rms(prec ) = 0.21036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7754 8.6815 5.5144 3.0870 2.4958 2.1489 1.2762 1.2762 1.4595 1.4595 1.2557 1.2557 1.1625 1.1625 0.8659 0.8659 0.9218 0.9218 0.8779 0.8779 0.8553 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20599.72799143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08893918 PAW double counting = 18931.34053005 -18786.86519739 entropy T*S EENTRO = 0.03948490 eigenvalues EBANDS = -2152.79316980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54698740 eV energy without entropy = -383.58647230 energy(sigma->0) = -383.56014903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.4088601E-04 (-0.1780012E-06) number of electron 183.9999972 magnetization augmentation part 6.1487704 magnetization Broyden mixing: rms(total) = 0.16137E-03 rms(broyden)= 0.16129E-03 rms(prec ) = 0.18388E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8290 8.8434 5.9064 3.5753 2.4065 2.2784 2.2784 1.1847 1.1847 1.4095 1.4095 1.1520 1.1520 1.2188 1.2188 0.8659 0.8659 0.9298 0.9298 0.8949 0.8949 0.8311 0.3185 0.3185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20599.72811478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08894914 PAW double counting = 18931.32145860 -18786.84616010 entropy T*S EENTRO = 0.03948292 eigenvalues EBANDS = -2152.79306115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54702829 eV energy without entropy = -383.58651121 energy(sigma->0) = -383.56018926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.4440140E-04 (-0.1663213E-06) number of electron 183.9999972 magnetization augmentation part 6.1487735 magnetization Broyden mixing: rms(total) = 0.12332E-03 rms(broyden)= 0.12325E-03 rms(prec ) = 0.13407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8246 8.9170 6.1003 3.8709 2.6182 2.6182 1.9385 1.1658 1.1658 1.3154 1.3154 0.3185 0.3185 1.1482 1.1482 1.1455 1.1455 1.1861 1.1861 0.8653 0.8653 0.8783 0.8783 0.8403 0.8403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20599.72915129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08891032 PAW double counting = 18931.27587786 -18786.80057107 entropy T*S EENTRO = 0.03947629 eigenvalues EBANDS = -2152.79203188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54707269 eV energy without entropy = -383.58654897 energy(sigma->0) = -383.56023145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8362902E-05 (-0.5018825E-07) number of electron 183.9999972 magnetization augmentation part 6.1487735 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14262.12871148 -Hartree energ DENC = -20599.72889806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08892818 PAW double counting = 18931.30105453 -18786.82575733 entropy T*S EENTRO = 0.03947538 eigenvalues EBANDS = -2152.79230083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54708105 eV energy without entropy = -383.58655643 energy(sigma->0) = -383.56023951 -------------------------------------------------------------------------------------------------------- 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 -57.6095 2 -57.5278 3 -57.9235 4 -57.7023 5 -57.6294 6 -58.0363 7 -93.1754 8 -93.4827 9 -93.2719 10 -92.9891 11 -92.9459 12 -93.2407 13 -93.6018 14 -93.2794 15 -93.0171 16 -93.1475 17 -79.4756 18 -79.9067 19 -80.4118 20 -80.1745 21 -79.5561 22 -79.9171 23 -80.5149 24 -80.2907 25 -72.1497 26 -72.3374 27 -72.4774 28 -72.1385 29 -72.6343 30 -72.3727 31 -41.7123 32 -41.6330 33 -43.5287 34 -41.3384 35 -41.2852 36 -41.3713 37 -41.7148 38 -41.7319 39 -41.6850 40 -44.7645 41 -44.5977 42 -40.0287 43 -39.9309 44 -39.9932 45 -39.9891 46 -39.9026 47 -39.9797 48 -43.0514 49 -43.0688 50 -43.1736 51 -43.1911 52 -41.8286 53 -41.7308 54 -43.6313 55 -41.4547 56 -41.3914 57 -41.4680 58 -41.8211 59 -41.8714 60 -41.8037 61 -44.8259 62 -44.7269 63 -40.0422 64 -40.0066 65 -40.0828 66 -40.0519 67 -40.1031 68 -40.1290 69 -43.3239 70 -43.2941 71 -43.1093 72 -43.1253 E-fermi : -5.3256 XC(G=0): -1.0459 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0743 2.00000 2 -24.9263 2.00000 3 -24.5081 2.00000 4 -24.4226 2.00000 5 -24.2552 2.00000 6 -24.2019 2.00000 7 -23.7270 2.00000 8 -23.6783 2.00000 9 -20.8115 2.00000 10 -20.6636 2.00000 11 -20.5355 2.00000 12 -20.4799 2.00000 13 -19.7884 2.00000 14 -19.7099 2.00000 15 -17.3285 2.00000 16 -17.2206 2.00000 17 -16.8313 2.00000 18 -16.7377 2.00000 19 -16.4338 2.00000 20 -16.3527 2.00000 21 -13.7422 2.00000 22 -13.7307 2.00000 23 -13.4607 2.00000 24 -13.3364 2.00000 25 -13.0038 2.00000 26 -12.9561 2.00000 27 -12.5425 2.00000 28 -12.4230 2.00000 29 -12.4024 2.00000 30 -12.3227 2.00000 31 -11.8178 2.00000 32 -11.7483 2.00000 33 -11.7115 2.00000 34 -11.5922 2.00000 35 -11.5192 2.00000 36 -11.4651 2.00000 37 -10.7158 2.00000 38 -10.6227 2.00000 39 -10.3186 2.00000 40 -10.2227 2.00000 41 -10.0330 2.00000 42 -9.9832 2.00000 43 -9.8840 2.00000 44 -9.8024 2.00000 45 -9.7944 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98 -0.2680 -0.00000 99 -0.1165 -0.00000 100 -0.0639 -0.00000 101 0.0288 0.00000 102 0.1937 0.00000 103 0.2227 0.00000 104 0.2428 0.00000 105 0.2927 0.00000 106 0.3474 0.00000 107 0.3916 0.00000 108 0.4309 0.00000 109 0.4647 0.00000 110 0.4741 0.00000 111 0.5224 0.00000 112 0.5843 0.00000 113 0.5997 0.00000 114 0.6592 0.00000 115 0.7057 0.00000 116 0.7154 0.00000 117 0.7414 0.00000 118 0.7705 0.00000 119 0.8014 0.00000 120 0.8235 0.00000 121 0.8475 0.00000 122 0.8720 0.00000 123 0.9162 0.00000 124 0.9211 0.00000 125 0.9910 0.00000 126 1.0146 0.00000 127 1.0591 0.00000 128 1.0648 0.00000 129 1.0885 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004 13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 2997.96915 5397.62408 5866.52302 960.45995 1029.14539 -825.66416 Hartree 5089.26648 7419.18404 8091.26869 727.79992 866.72609 -786.32555 E(xc) -724.00961 -723.56159 -724.01590 0.72190 0.40422 0.00841 Local -10068.31703-14779.08428-15962.06230 -1645.90528 -1882.91820 1624.42463 n-local -63.50050 -63.56600 -66.49828 0.23116 0.55067 1.12941 augment 10.08630 9.31036 11.92835 -2.12473 -0.59670 -0.49197 Kinetic 2734.06928 2716.17851 2758.71835 -41.10813 -13.09283 -13.04298 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.6731922 -11.1521288 -11.3753237 0.0747870 0.2186542 0.0377897 in kB -2.0780582 -1.9852987 -2.0250317 0.0133136 0.0389248 0.0067273 external PRESSURE = -2.0294629 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.039972 -0.013885 -0.000408 12.13401 12.04030 6.26068 -0.008573 -0.001351 0.006101 6.74768 10.20939 8.32938 -0.043172 -0.003520 0.010262 5.07941 8.54999 10.18044 0.003793 0.004108 -0.010963 6.62776 7.23526 7.84135 -0.008695 0.011086 -0.002457 17.63744 7.12747 6.40787 -0.009638 -0.034021 0.008533 17.30225 4.67448 4.38520 0.002452 -0.013066 -0.002281 19.62928 9.52496 6.91274 0.003501 -0.029596 0.018532 19.35672 11.69764 8.97448 0.116269 0.034303 0.077878 18.44428 12.21806 6.13358 -0.015668 0.006914 0.118908 10.00432 11.74156 9.11904 0.013798 0.009872 -0.003855 8.31700 10.09904 7.87019 0.069164 0.007156 -0.012026 12.18420 12.92515 7.68899 0.008270 0.000998 0.004514 12.14441 13.06364 4.94787 0.013669 0.008917 -0.002502 18.49550 6.14539 7.42906 -0.006565 0.012224 -0.005060 18.31688 8.62756 6.48349 0.021724 0.037256 0.001324 17.76279 3.90166 5.79882 0.001690 0.005562 -0.003769 18.19366 3.93320 3.18710 -0.000925 0.004541 0.010132 6.15954 8.63503 8.80175 0.002618 0.000571 -0.001859 6.66370 7.48726 6.13832 0.006706 0.000765 0.001071 3.65420 9.51691 10.07323 0.005102 0.005466 0.010979 19.16459 11.14561 7.31962 -0.027788 0.004377 -0.072550 18.77940 11.82989 4.49184 0.086108 -0.056803 -0.126606 20.94405 12.09493 9.52273 -0.160344 -0.032428 -0.000372 10.46483 10.38810 5.57362 0.000308 -0.002504 -0.000614 9.72852 11.93889 5.99453 -0.002764 -0.001427 -0.001552 10.71750 12.38496 8.92251 -0.010982 -0.011432 0.003164 10.75635 8.19716 7.79444 -0.001247 -0.004245 0.000400 10.47652 8.65626 9.48945 -0.001645 -0.001218 0.002418 11.92686 9.23801 8.64528 -0.001896 -0.000274 -0.000697 14.56123 11.44119 6.15636 -0.005194 -0.000219 0.000927 13.56660 10.27577 5.25308 0.001626 -0.000022 -0.000510 13.63606 10.20518 7.02886 -0.003149 0.001877 -0.000428 12.93885 13.51578 7.84163 -0.012324 -0.003319 -0.002150 12.99407 13.23331 4.51187 -0.014002 -0.003028 0.002758 6.57575 11.12286 9.49974 -0.001455 -0.000925 -0.004289 5.98310 10.74159 7.16344 -0.000513 -0.000981 0.001312 4.69320 7.11562 10.30298 0.001093 0.001975 0.005107 5.77139 9.03712 11.40812 0.004043 0.003508 0.004324 8.00574 6.80129 8.21458 -0.001315 -0.001202 -0.004644 5.63390 6.16679 8.14637 0.001768 0.000163 -0.003078 7.45798 7.96387 5.71793 -0.005418 0.000044 0.000846 5.80961 7.69797 5.62742 -0.003761 0.006030 -0.003201 3.64880 10.46941 10.42803 0.004108 -0.000185 -0.001406 2.97449 9.39706 9.32665 -0.003238 -0.000608 -0.002758 17.19860 7.09115 3.96422 0.000620 0.000395 -0.001308 18.84102 6.55816 4.35962 -0.003746 -0.000377 0.001112 18.45026 5.20293 7.16573 -0.000408 -0.001663 -0.002872 15.28541 7.96236 6.28915 -0.001350 0.004583 -0.001553 15.82247 7.73033 7.97023 -0.001364 0.000132 -0.001046 15.35567 6.32400 6.99153 -0.002752 -0.000394 -0.003999 15.19697 3.39838 3.96200 0.002188 -0.005314 0.002903 15.19681 4.94381 3.08118 -0.002458 -0.002301 0.003065 14.86276 4.91826 4.82317 -0.000279 -0.003593 0.003474 17.84439 2.93493 5.76429 0.008011 0.000541 -0.002308 17.79844 3.85449 2.30571 -0.000889 0.001822 -0.005535 20.28999 8.94873 8.12276 -0.004016 0.005487 -0.014469 20.58007 9.51601 5.76257 -0.000515 0.002068 -0.005805 18.53284 12.93975 9.07292 -0.004506 0.000691 -0.005010 18.86718 10.63684 9.89939 -0.001629 -0.003096 -0.008682 16.95266 12.20376 6.24925 0.000843 0.000885 -0.000236 18.95642 13.59426 6.40299 0.001041 -0.001003 -0.009360 18.28392 11.06500 4.03774 0.007758 0.034824 0.010932 19.72842 11.90340 4.12613 -0.079892 -0.011210 0.032480 21.58331 11.35058 9.78741 0.037099 -0.035287 0.011486 21.45068 12.87505 9.11407 0.039175 0.048489 -0.020187 ----------------------------------------------------------------------------------- total drift: 0.000359 0.028865 0.002027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5470810502 eV energy without entropy= -383.5865564262 energy(sigma->0) = -383.56023951 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.671 1.504 0.017 2.192 4 0.672 1.492 0.013 2.176 5 0.672 1.504 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.666 0.958 0.334 1.958 8 0.672 0.959 0.317 1.948 9 0.674 0.965 0.273 1.912 10 0.678 0.982 0.237 1.897 11 0.679 0.980 0.235 1.895 12 0.667 0.959 0.335 1.961 13 0.672 0.958 0.318 1.947 14 0.674 0.967 0.273 1.913 15 0.678 0.981 0.237 1.896 16 0.679 0.980 0.239 1.898 17 1.244 2.947 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.201 20 1.246 2.943 0.011 4.199 21 1.245 2.946 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.199 25 0.976 2.189 0.006 3.171 26 0.962 2.238 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.179 29 0.963 2.236 0.014 3.212 30 0.963 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.160 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508449. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 286.484 User time (sec): 281.950 System time (sec): 4.535 Elapsed time (sec): 286.775 Maximum memory used (kb): 2894560. Average memory used (kb): N/A Minor page faults: 241675 Major page faults: 0 Voluntary context switches: 4272