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 01:18:11 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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.356 0.440 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.631 0.641 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.422 0.562 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.231 0.528 0.559- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.649 0.350 0.315- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.350 0.582 0.600- 33 0.98 7 1.66 18 0.282 0.523 0.517- 9 1.64 7 1.65 19 0.435 0.597 0.508- 40 0.97 8 1.69 20 0.435 0.614 0.326- 41 0.98 8 1.66 21 0.537 0.614 0.381- 54 0.99 12 1.67 22 0.588 0.514 0.320- 12 1.64 14 1.64 23 0.570 0.744 0.374- 61 0.97 13 1.68 24 0.653 0.779 0.316- 62 0.97 13 1.66 25 0.212 0.449 0.593- 9 1.75 10 1.75 11 1.76 26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72 27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73 28 0.595 0.376 0.290- 14 1.73 16 1.75 15 1.76 29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72 30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72 31 0.350 0.516 0.361- 1 1.10 32 0.344 0.600 0.397- 1 1.10 33 0.380 0.600 0.591- 17 0.98 34 0.347 0.401 0.510- 2 1.10 35 0.340 0.426 0.623- 2 1.10 36 0.392 0.438 0.569- 2 1.10 37 0.489 0.492 0.392- 3 1.10 38 0.443 0.458 0.332- 3 1.10 39 0.447 0.446 0.449- 3 1.10 40 0.465 0.612 0.514- 19 0.97 41 0.467 0.616 0.315- 20 0.98 42 0.230 0.572 0.639- 9 1.49 43 0.202 0.556 0.487- 9 1.49 44 0.183 0.368 0.715- 10 1.49 45 0.221 0.470 0.766- 10 1.49 46 0.255 0.345 0.524- 11 1.49 47 0.175 0.337 0.544- 11 1.49 48 0.233 0.418 0.371- 26 1.02 49 0.178 0.426 0.385- 26 1.02 50 0.138 0.530 0.735- 27 1.02 51 0.111 0.466 0.687- 27 1.02 52 0.664 0.623 0.368- 4 1.10 53 0.630 0.642 0.276- 4 1.11 54 0.540 0.664 0.376- 21 0.99 55 0.631 0.520 0.504- 5 1.10 56 0.573 0.511 0.522- 5 1.10 57 0.600 0.587 0.551- 5 1.10 58 0.638 0.799 0.521- 6 1.10 59 0.679 0.735 0.512- 6 1.10 60 0.624 0.716 0.551- 6 1.10 61 0.560 0.790 0.371- 23 0.97 62 0.671 0.815 0.341- 24 0.97 63 0.534 0.452 0.218- 14 1.49 64 0.611 0.470 0.169- 14 1.49 65 0.571 0.269 0.374- 15 1.49 66 0.514 0.357 0.357- 15 1.49 67 0.658 0.356 0.413- 16 1.49 68 0.653 0.279 0.287- 16 1.49 69 0.703 0.437 0.294- 29 1.02 70 0.693 0.400 0.196- 29 1.02 71 0.505 0.300 0.185- 30 1.02 72 0.544 0.241 0.192- 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) 0.360015600 0.551439980 0.413686730 0.355644080 0.439604830 0.559054090 0.452875290 0.482017070 0.394650990 0.630796040 0.641186660 0.349337260 0.598741400 0.546740970 0.501621320 0.643336700 0.746725450 0.503003700 0.336681200 0.524812660 0.524333650 0.421676220 0.562270740 0.409291320 0.231300990 0.527578640 0.558606460 0.189198010 0.441193820 0.700262850 0.212166110 0.381827890 0.517727970 0.587709850 0.578693640 0.386733820 0.625149980 0.729670960 0.385818430 0.582098030 0.453819890 0.246638770 0.550967630 0.319423410 0.313152730 0.649149090 0.350420200 0.314957460 0.349867150 0.581591150 0.600342770 0.281771140 0.522992300 0.517289480 0.434596820 0.597250810 0.508197100 0.434683190 0.613669820 0.326206380 0.537455540 0.614456750 0.381228500 0.588426730 0.514189940 0.319581470 0.570304690 0.744487840 0.374299760 0.652976090 0.779010630 0.315998200 0.211653630 0.449486290 0.592815820 0.206126060 0.403148620 0.407345310 0.138756980 0.480223800 0.720408810 0.594615890 0.375777700 0.289638250 0.690227230 0.396603620 0.263809180 0.527036310 0.276279690 0.226290910 0.350010620 0.515711500 0.361359820 0.344408530 0.599785070 0.396652630 0.379737910 0.599967890 0.590757240 0.346918800 0.401034720 0.509706280 0.339912480 0.425796050 0.622737050 0.391973200 0.438381120 0.569025590 0.488959570 0.491621950 0.391526000 0.443295740 0.457721130 0.331641920 0.446719090 0.446443570 0.449162590 0.465359710 0.611810590 0.514362430 0.466682460 0.616227510 0.314981700 0.229622760 0.571796800 0.638814910 0.202462360 0.555737910 0.486953070 0.182501720 0.368125870 0.714505170 0.220725720 0.470400060 0.766283520 0.255445430 0.345285260 0.523518100 0.174595390 0.337172670 0.544319530 0.233114270 0.417677340 0.371247470 0.178096240 0.426431140 0.385088550 0.137979610 0.529821880 0.735391550 0.110719180 0.466472880 0.686854930 0.664201750 0.622851990 0.368101420 0.630057680 0.641990330 0.275678810 0.539802980 0.663515990 0.376448010 0.630863310 0.520187920 0.504377530 0.572640240 0.511215950 0.521981360 0.599661920 0.587281140 0.551204300 0.638073720 0.799499100 0.521204690 0.678929050 0.735330580 0.512391570 0.624350470 0.716189860 0.550772870 0.559883360 0.790362190 0.371436780 0.670845330 0.814743260 0.341080640 0.534433740 0.451874730 0.217943370 0.611330360 0.469908120 0.169140400 0.570941730 0.268690830 0.374394200 0.514176860 0.357397070 0.356504430 0.658445900 0.356498480 0.412501620 0.652975050 0.278979380 0.286856580 0.703483920 0.437409780 0.294157580 0.693191160 0.399550490 0.196461530 0.504900460 0.299559400 0.185339450 0.544488910 0.240880980 0.192354950 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) 0.36001560 0.55143998 0.41368673 0.35564408 0.43960483 0.55905409 0.45287529 0.48201707 0.39465099 0.63079604 0.64118666 0.34933726 0.59874140 0.54674097 0.50162132 0.64333670 0.74672545 0.50300370 0.33668120 0.52481266 0.52433365 0.42167622 0.56227074 0.40929132 0.23130099 0.52757864 0.55860646 0.18919801 0.44119382 0.70026285 0.21216611 0.38182789 0.51772797 0.58770985 0.57869364 0.38673382 0.62514998 0.72967096 0.38581843 0.58209803 0.45381989 0.24663877 0.55096763 0.31942341 0.31315273 0.64914909 0.35042020 0.31495746 0.34986715 0.58159115 0.60034277 0.28177114 0.52299230 0.51728948 0.43459682 0.59725081 0.50819710 0.43468319 0.61366982 0.32620638 0.53745554 0.61445675 0.38122850 0.58842673 0.51418994 0.31958147 0.57030469 0.74448784 0.37429976 0.65297609 0.77901063 0.31599820 0.21165363 0.44948629 0.59281582 0.20612606 0.40314862 0.40734531 0.13875698 0.48022380 0.72040881 0.59461589 0.37577770 0.28963825 0.69022723 0.39660362 0.26380918 0.52703631 0.27627969 0.22629091 0.35001062 0.51571150 0.36135982 0.34440853 0.59978507 0.39665263 0.37973791 0.59996789 0.59075724 0.34691880 0.40103472 0.50970628 0.33991248 0.42579605 0.62273705 0.39197320 0.43838112 0.56902559 0.48895957 0.49162195 0.39152600 0.44329574 0.45772113 0.33164192 0.44671909 0.44644357 0.44916259 0.46535971 0.61181059 0.51436243 0.46668246 0.61622751 0.31498170 0.22962276 0.57179680 0.63881491 0.20246236 0.55573791 0.48695307 0.18250172 0.36812587 0.71450517 0.22072572 0.47040006 0.76628352 0.25544543 0.34528526 0.52351810 0.17459539 0.33717267 0.54431953 0.23311427 0.41767734 0.37124747 0.17809624 0.42643114 0.38508855 0.13797961 0.52982188 0.73539155 0.11071918 0.46647288 0.68685493 0.66420175 0.62285199 0.36810142 0.63005768 0.64199033 0.27567881 0.53980298 0.66351599 0.37644801 0.63086331 0.52018792 0.50437753 0.57264024 0.51121595 0.52198136 0.59966192 0.58728114 0.55120430 0.63807372 0.79949910 0.52120469 0.67892905 0.73533058 0.51239157 0.62435047 0.71618986 0.55077287 0.55988336 0.79036219 0.37143678 0.67084533 0.81474326 0.34108064 0.53443374 0.45187473 0.21794337 0.61133036 0.46990812 0.16914040 0.57094173 0.26869083 0.37439420 0.51417686 0.35739707 0.35650443 0.65844590 0.35649848 0.41250162 0.65297505 0.27897938 0.28685658 0.70348392 0.43740978 0.29415758 0.69319116 0.39955049 0.19646153 0.50490046 0.29955940 0.18533945 0.54448891 0.24088098 0.19235495 position of ions in cartesian coordinates (Angst): 10.80046800 11.02879960 6.20530095 10.66932240 8.79209660 8.38581135 13.58625870 9.64034140 5.91976485 18.92388120 12.82373320 5.24005890 17.96224200 10.93481940 7.52431980 19.30010100 14.93450900 7.54505550 10.10043600 10.49625320 7.86500475 12.65028660 11.24541480 6.13936980 6.93902970 10.55157280 8.37909690 5.67594030 8.82387640 10.50394275 6.36498330 7.63655780 7.76591955 17.63129550 11.57387280 5.80100730 18.75449940 14.59341920 5.78727645 17.46294090 9.07639780 3.69958155 16.52902890 6.38846820 4.69729095 19.47447270 7.00840400 4.72436190 10.49601450 11.63182300 9.00514155 8.45313420 10.45984600 7.75934220 13.03790460 11.94501620 7.62295650 13.04049570 12.27339640 4.89309570 16.12366620 12.28913500 5.71842750 17.65280190 10.28379880 4.79372205 17.10914070 14.88975680 5.61449640 19.58928270 15.58021260 4.73997300 6.34960890 8.98972580 8.89223730 6.18378180 8.06297240 6.11017965 4.16270940 9.60447600 10.80613215 17.83847670 7.51555400 4.34457375 20.70681690 7.93207240 3.95713770 15.81108930 5.52559380 3.39436365 10.50031860 10.31423000 5.42039730 10.33225590 11.99570140 5.94978945 11.39213730 11.99935780 8.86135860 10.40756400 8.02069440 7.64559420 10.19737440 8.51592100 9.34105575 11.75919600 8.76762240 8.53538385 14.66878710 9.83243900 5.87289000 13.29887220 9.15442260 4.97462880 13.40157270 8.92887140 6.73743885 13.96079130 12.23621180 7.71543645 14.00047380 12.32455020 4.72472550 6.88868280 11.43593600 9.58222365 6.07387080 11.11475820 7.30429605 5.47505160 7.36251740 10.71757755 6.62177160 9.40800120 11.49425280 7.66336290 6.90570520 7.85277150 5.23786170 6.74345340 8.16479295 6.99342810 8.35354680 5.56871205 5.34288720 8.52862280 5.77632825 4.13938830 10.59643760 11.03087325 3.32157540 9.32945760 10.30282395 19.92605250 12.45703980 5.52152130 18.90173040 12.83980660 4.13518215 16.19408940 13.27031980 5.64672015 18.92589930 10.40375840 7.56566295 17.17920720 10.22431900 7.82972040 17.98985760 11.74562280 8.26806450 19.14221160 15.98998200 7.81807035 20.36787150 14.70661160 7.68587355 18.73051410 14.32379720 8.26159305 16.79650080 15.80724380 5.57155170 20.12535990 16.29486520 5.11620960 16.03301220 9.03749460 3.26915055 18.33991080 9.39816240 2.53710600 17.12825190 5.37381660 5.61591300 15.42530580 7.14794140 5.34756645 19.75337700 7.12996960 6.18752430 19.58925150 5.57958760 4.30284870 21.10451760 8.74819560 4.41236370 20.79573480 7.99100980 2.94692295 15.14701380 5.99118800 2.78009175 16.33466730 4.81761960 2.88532425 -------------------------------------------------------------------------------------------------------- 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 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2381 Maximum index for augmentation-charges 4259 (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 : 322 total energy-change (2. order) : 0.1509768E+04 (-0.4352136E+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 = 15585.86472193 -Hartree energ DENC = -21104.13523705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84776334 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00166219 eigenvalues EBANDS = -1041.65744439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.76809383 eV energy without entropy = 1509.76975602 energy(sigma->0) = 1509.76864789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255446E+04 (-0.1178455E+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 = 15585.86472193 -Hartree energ DENC = -21104.13523705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84776334 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03373855 eigenvalues EBANDS = -2297.13835911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.32257984 eV energy without entropy = 254.28884129 energy(sigma->0) = 254.31133365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087360E+03 (-0.6046789E+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 = 15585.86472193 -Hartree energ DENC = -21104.13523705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84776334 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01959453 eigenvalues EBANDS = -2905.86025464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.41345970 eV energy without entropy = -354.43305423 energy(sigma->0) = -354.41999121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7879346E+02 (-0.7846598E+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 = 15585.86472193 -Hartree energ DENC = -21104.13523705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84776334 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03398295 eigenvalues EBANDS = -2984.66809924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.20691589 eV energy without entropy = -433.24089884 energy(sigma->0) = -433.21824354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1860087E+01 (-0.1856959E+01) number of electron 183.9999932 magnetization augmentation part 8.2874428 magnetization Broyden mixing: rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01 rms(prec ) = 0.44196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21104.13523705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84776334 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03422804 eigenvalues EBANDS = -2986.52843181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06700336 eV energy without entropy = -435.10123140 energy(sigma->0) = -435.07841271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4586528E+02 (-0.1489166E+02) number of electron 183.9999949 magnetization augmentation part 6.4039169 magnetization Broyden mixing: rms(total) = 0.20809E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21530.10994383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.15911566 PAW double counting = 10126.81988928 -9981.32540894 entropy T*S EENTRO = 0.04372283 eigenvalues EBANDS = -2534.89552980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20172727 eV energy without entropy = -389.24545010 energy(sigma->0) = -389.21630155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3450523E+01 (-0.1259327E+01) number of electron 183.9999951 magnetization augmentation part 6.1083101 magnetization Broyden mixing: rms(total) = 0.10386E+01 rms(broyden)= 0.10384E+01 rms(prec ) = 0.10638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.2889 1.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21670.39965399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36875885 PAW double counting = 15045.94106339 -14901.17883220 entropy T*S EENTRO = 0.05084831 eigenvalues EBANDS = -2398.63981615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.75120427 eV energy without entropy = -385.80205258 energy(sigma->0) = -385.76815371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1405269E+01 (-0.2875734E+00) number of electron 183.9999951 magnetization augmentation part 6.2047488 magnetization Broyden mixing: rms(total) = 0.42752E+00 rms(broyden)= 0.42747E+00 rms(prec ) = 0.44601E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 2.2790 1.0744 1.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21740.64805882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.31054548 PAW double counting = 17249.82825959 -17105.28410723 entropy T*S EENTRO = 0.01768819 eigenvalues EBANDS = -2330.67668985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.34593511 eV energy without entropy = -384.36362331 energy(sigma->0) = -384.35183118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5691627E+00 (-0.6615655E-01) number of electron 183.9999951 magnetization augmentation part 6.1758249 magnetization Broyden mixing: rms(total) = 0.96634E-01 rms(broyden)= 0.96547E-01 rms(prec ) = 0.11629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 2.2810 1.0206 1.0206 1.2201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21822.79735312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53253547 PAW double counting = 18941.68250367 -18797.44651084 entropy T*S EENTRO = 0.02796771 eigenvalues EBANDS = -2251.88234285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77677243 eV energy without entropy = -383.80474014 energy(sigma->0) = -383.78609500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.5273618E-01 (-0.1706667E-01) number of electron 183.9999952 magnetization augmentation part 6.1648377 magnetization Broyden mixing: rms(total) = 0.83534E-01 rms(broyden)= 0.83382E-01 rms(prec ) = 0.99073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 2.2806 1.2825 0.9822 0.9822 0.6337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21843.85408305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07672088 PAW double counting = 19001.26506995 -18856.98443297 entropy T*S EENTRO = 0.03084992 eigenvalues EBANDS = -2231.36458850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72403625 eV energy without entropy = -383.75488618 energy(sigma->0) = -383.73431956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1543457E-01 (-0.1123639E-01) number of electron 183.9999951 magnetization augmentation part 6.1624850 magnetization Broyden mixing: rms(total) = 0.60342E-01 rms(broyden)= 0.60176E-01 rms(prec ) = 0.76049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2632 2.0714 1.9255 1.1253 1.1253 0.8889 0.4428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21851.65905310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22580873 PAW double counting = 19007.74694541 -18863.43690601 entropy T*S EENTRO = 0.03088755 eigenvalues EBANDS = -2223.72271178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70860168 eV energy without entropy = -383.73948923 energy(sigma->0) = -383.71889753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2710518E-01 (-0.1984497E-02) number of electron 183.9999951 magnetization augmentation part 6.1646107 magnetization Broyden mixing: rms(total) = 0.29873E-01 rms(broyden)= 0.29867E-01 rms(prec ) = 0.45256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3716 2.5801 2.5801 1.0674 1.0674 0.9222 0.9222 0.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21870.64765071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53926041 PAW double counting = 18988.71839397 -18844.33700007 entropy T*S EENTRO = 0.03080551 eigenvalues EBANDS = -2205.09173312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68149650 eV energy without entropy = -383.71230201 energy(sigma->0) = -383.69176500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1257551E-01 (-0.2983060E-02) number of electron 183.9999951 magnetization augmentation part 6.1609144 magnetization Broyden mixing: rms(total) = 0.30432E-01 rms(broyden)= 0.30334E-01 rms(prec ) = 0.38878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 2.6557 2.6557 1.0792 1.0792 1.0542 1.0542 0.6803 0.5193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21892.61655400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92393432 PAW double counting = 18977.09390868 -18832.66786877 entropy T*S EENTRO = 0.03301297 eigenvalues EBANDS = -2183.54178172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66892098 eV energy without entropy = -383.70193396 energy(sigma->0) = -383.67992531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6842401E-02 (-0.3655841E-02) number of electron 183.9999952 magnetization augmentation part 6.1566558 magnetization Broyden mixing: rms(total) = 0.32035E-01 rms(broyden)= 0.31867E-01 rms(prec ) = 0.38326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3213 3.0612 2.5972 1.1770 1.1770 1.0633 1.0633 0.6971 0.5279 0.5279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21903.05690093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03430940 PAW double counting = 18953.00673869 -18808.57704800 entropy T*S EENTRO = 0.04136906 eigenvalues EBANDS = -2173.23065913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67576339 eV energy without entropy = -383.71713245 energy(sigma->0) = -383.68955307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9942766E-03 (-0.8070267E-03) number of electron 183.9999952 magnetization augmentation part 6.1563502 magnetization Broyden mixing: rms(total) = 0.21954E-01 rms(broyden)= 0.21947E-01 rms(prec ) = 0.27016E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 3.3363 2.4886 1.2065 1.1788 1.1788 0.7971 0.7971 0.9199 0.6349 0.5445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21909.07998801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09570718 PAW double counting = 18941.89850446 -18797.45945663 entropy T*S EENTRO = 0.04164624 eigenvalues EBANDS = -2167.27959843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67675766 eV energy without entropy = -383.71840390 energy(sigma->0) = -383.69063974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.5553624E-02 (-0.2942096E-03) number of electron 183.9999952 magnetization augmentation part 6.1568809 magnetization Broyden mixing: rms(total) = 0.16656E-01 rms(broyden)= 0.16632E-01 rms(prec ) = 0.20248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 3.5330 2.4588 1.2732 1.1478 1.1478 0.8795 0.8795 0.7955 0.7955 0.7064 0.5410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21914.30000545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14608577 PAW double counting = 18941.38017122 -18796.93991812 entropy T*S EENTRO = 0.04114776 eigenvalues EBANDS = -2162.11621999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68231129 eV energy without entropy = -383.72345905 energy(sigma->0) = -383.69602721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5402277E-02 (-0.4131663E-03) number of electron 183.9999952 magnetization augmentation part 6.1573601 magnetization Broyden mixing: rms(total) = 0.95471E-02 rms(broyden)= 0.95049E-02 rms(prec ) = 0.13879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 4.5646 2.5668 2.2508 1.1408 1.1408 1.1083 0.9584 0.9584 0.6752 0.6752 0.5440 0.5440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21917.56361972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16301968 PAW double counting = 18939.33449119 -18794.88967986 entropy T*S EENTRO = 0.04175331 eigenvalues EBANDS = -2158.88010568 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68771356 eV energy without entropy = -383.72946687 energy(sigma->0) = -383.70163133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1482350E-01 (-0.8031910E-03) number of electron 183.9999951 magnetization augmentation part 6.1570207 magnetization Broyden mixing: rms(total) = 0.36302E-01 rms(broyden)= 0.36182E-01 rms(prec ) = 0.40660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4043 5.0423 2.6833 2.3277 1.1537 1.0587 1.0587 0.9033 0.9033 0.8574 0.8574 0.5781 0.5781 0.2546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21925.59150443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19441610 PAW double counting = 18930.99580992 -18786.54748375 entropy T*S EENTRO = 0.04177903 eigenvalues EBANDS = -2150.90198145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70253707 eV energy without entropy = -383.74431609 energy(sigma->0) = -383.71646341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8569641E-03 (-0.2087677E-03) number of electron 183.9999951 magnetization augmentation part 6.1572524 magnetization Broyden mixing: rms(total) = 0.17974E-01 rms(broyden)= 0.17952E-01 rms(prec ) = 0.20255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 5.2074 2.7198 2.3790 1.0634 1.0634 1.1468 1.0825 1.0825 0.8246 0.8246 0.6106 0.5555 0.5555 0.3852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21926.81567963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19885033 PAW double counting = 18928.37484447 -18783.92651938 entropy T*S EENTRO = 0.04256353 eigenvalues EBANDS = -2149.68388089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70339403 eV energy without entropy = -383.74595757 energy(sigma->0) = -383.71758188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5644760E-02 (-0.9086286E-04) number of electron 183.9999952 magnetization augmentation part 6.1564984 magnetization Broyden mixing: rms(total) = 0.63993E-02 rms(broyden)= 0.62589E-02 rms(prec ) = 0.71926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 5.6822 2.9514 2.4146 1.3282 1.2743 1.2743 1.0743 1.0743 0.8839 0.8839 0.7564 0.5779 0.5779 0.5180 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21927.91175208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19981665 PAW double counting = 18933.03458197 -18788.58816386 entropy T*S EENTRO = 0.04384446 eigenvalues EBANDS = -2148.59379346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70903879 eV energy without entropy = -383.75288325 energy(sigma->0) = -383.72365361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5328347E-02 (-0.5034265E-04) number of electron 183.9999952 magnetization augmentation part 6.1565678 magnetization Broyden mixing: rms(total) = 0.87907E-02 rms(broyden)= 0.87641E-02 rms(prec ) = 0.98571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4631 6.2212 2.9314 2.4172 1.4070 1.4070 0.9423 0.9423 1.0617 1.0617 0.9567 0.9567 0.8292 0.6896 0.6896 0.5472 0.3486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21928.93735892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19517947 PAW double counting = 18937.00015742 -18792.55339752 entropy T*S EENTRO = 0.04487045 eigenvalues EBANDS = -2147.57024556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71436714 eV energy without entropy = -383.75923759 energy(sigma->0) = -383.72932395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3111136E-02 (-0.3009258E-04) number of electron 183.9999952 magnetization augmentation part 6.1566841 magnetization Broyden mixing: rms(total) = 0.35057E-02 rms(broyden)= 0.34967E-02 rms(prec ) = 0.41773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 6.7616 2.9458 2.3469 1.6476 1.4351 1.4351 0.9519 0.9519 1.0824 1.0824 0.8813 0.8813 0.8299 0.6366 0.6366 0.5425 0.3486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21929.70774794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19293561 PAW double counting = 18936.94599141 -18792.49765404 entropy T*S EENTRO = 0.04551690 eigenvalues EBANDS = -2146.80294774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71747827 eV energy without entropy = -383.76299518 energy(sigma->0) = -383.73265058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1992691E-02 (-0.2014328E-04) number of electron 183.9999952 magnetization augmentation part 6.1570459 magnetization Broyden mixing: rms(total) = 0.18732E-02 rms(broyden)= 0.18620E-02 rms(prec ) = 0.24836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5165 6.9732 3.3839 2.3065 2.3065 1.2082 1.2082 0.9466 0.9466 1.1509 0.9364 0.9364 1.0088 1.0088 0.7811 0.6512 0.6512 0.5439 0.3487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.07597505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18765123 PAW double counting = 18936.56318261 -18792.11382453 entropy T*S EENTRO = 0.04644064 eigenvalues EBANDS = -2146.43337339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71947097 eV energy without entropy = -383.76591161 energy(sigma->0) = -383.73495118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1372106E-02 (-0.1186506E-04) number of electron 183.9999952 magnetization augmentation part 6.1567494 magnetization Broyden mixing: rms(total) = 0.44395E-02 rms(broyden)= 0.44335E-02 rms(prec ) = 0.52050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 6.9907 3.4126 2.3133 2.3133 1.2540 1.2540 0.9381 0.9381 1.1590 0.9328 0.9328 0.9865 0.9865 0.8022 0.6615 0.6615 0.5448 0.3484 0.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.32119020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18679020 PAW double counting = 18938.21357685 -18793.76475485 entropy T*S EENTRO = 0.04749320 eigenvalues EBANDS = -2146.18918580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72084307 eV energy without entropy = -383.76833627 energy(sigma->0) = -383.73667414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2809322E-03 (-0.5041978E-05) number of electron 183.9999952 magnetization augmentation part 6.1566724 magnetization Broyden mixing: rms(total) = 0.41218E-02 rms(broyden)= 0.41213E-02 rms(prec ) = 0.48505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 6.9660 3.3767 2.2858 2.2858 1.2400 1.2400 0.9254 0.9254 1.1833 0.9851 0.9851 0.9258 0.8936 0.8936 0.6719 0.6719 0.5481 0.4846 0.3489 0.4544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.38747463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18639130 PAW double counting = 18938.31444617 -18793.86560607 entropy T*S EENTRO = 0.04791058 eigenvalues EBANDS = -2146.12321887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72112400 eV energy without entropy = -383.76903458 energy(sigma->0) = -383.73709420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) : 0.6059063E-04 (-0.5675231E-06) number of electron 183.9999952 magnetization augmentation part 6.1566606 magnetization Broyden mixing: rms(total) = 0.41634E-02 rms(broyden)= 0.41634E-02 rms(prec ) = 0.48857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 6.9532 3.3955 2.3265 2.3265 1.0365 1.2239 1.2239 0.9410 0.9410 1.1516 0.9974 0.9974 0.9111 0.9111 0.8224 0.6700 0.6700 0.5472 0.4634 0.3491 0.2690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.37946917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18665114 PAW double counting = 18938.37462225 -18793.92584829 entropy T*S EENTRO = 0.04782092 eigenvalues EBANDS = -2146.13126778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72106341 eV energy without entropy = -383.76888433 energy(sigma->0) = -383.73700372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) : 0.8410093E-04 (-0.3022854E-06) number of electron 183.9999952 magnetization augmentation part 6.1566586 magnetization Broyden mixing: rms(total) = 0.44974E-02 rms(broyden)= 0.44972E-02 rms(prec ) = 0.52282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 7.1366 3.6490 3.4405 2.3178 2.3178 1.3716 1.3716 0.9612 0.9612 1.1547 1.0974 1.0974 0.9410 0.8442 0.8442 0.6679 0.6450 0.6450 0.5417 0.3489 0.5369 0.5369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.34467084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18657458 PAW double counting = 18938.66398993 -18794.21518896 entropy T*S EENTRO = 0.04751674 eigenvalues EBANDS = -2146.16562828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72097931 eV energy without entropy = -383.76849605 energy(sigma->0) = -383.73681822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.2057648E-04 (-0.1542113E-04) number of electron 183.9999952 magnetization augmentation part 6.1567699 magnetization Broyden mixing: rms(total) = 0.27567E-02 rms(broyden)= 0.27483E-02 rms(prec ) = 0.31745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6577 7.4665 6.7071 3.7602 2.4285 2.4285 1.4087 1.4087 0.9320 0.9320 1.1079 1.1079 1.0190 1.0190 0.8028 0.8028 0.6324 0.6324 0.7735 0.6354 0.6354 0.5421 0.5951 0.3489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.24408003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18457102 PAW double counting = 18939.36719469 -18794.91791352 entropy T*S EENTRO = 0.04574950 eigenvalues EBANDS = -2146.26290791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72095874 eV energy without entropy = -383.76670823 energy(sigma->0) = -383.73620857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1929655E-03 (-0.3884229E-04) number of electron 183.9999952 magnetization augmentation part 6.1567336 magnetization Broyden mixing: rms(total) = 0.36174E-02 rms(broyden)= 0.36120E-02 rms(prec ) = 0.39681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5739 7.4992 5.9239 3.7756 2.4423 2.4423 1.4040 1.4040 0.9324 0.9324 1.1145 1.1145 1.0311 1.0311 0.8075 0.8075 0.8216 0.6207 0.6207 0.6372 0.6372 0.6082 0.5420 0.3489 0.2737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.04742063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18231055 PAW double counting = 18940.87548970 -18796.42608677 entropy T*S EENTRO = 0.04365313 eigenvalues EBANDS = -2146.45552520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72115170 eV energy without entropy = -383.76480483 energy(sigma->0) = -383.73570275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2130168E-03 (-0.1706855E-04) number of electron 183.9999952 magnetization augmentation part 6.1568472 magnetization Broyden mixing: rms(total) = 0.33755E-02 rms(broyden)= 0.33741E-02 rms(prec ) = 0.37499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 7.6193 4.4789 3.8151 2.4418 2.4418 1.4012 1.3944 1.3944 1.1678 0.9410 0.9410 1.0321 1.0321 0.8358 0.8358 0.8869 0.8869 0.7630 0.6352 0.6352 0.5691 0.5691 0.5426 0.3489 0.4125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.17411142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18232851 PAW double counting = 18940.42445456 -18795.97493611 entropy T*S EENTRO = 0.04460130 eigenvalues EBANDS = -2146.33012908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72136472 eV energy without entropy = -383.76596602 energy(sigma->0) = -383.73623182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9205052E-04 (-0.8297411E-05) number of electron 183.9999952 magnetization augmentation part 6.1568080 magnetization Broyden mixing: rms(total) = 0.31069E-02 rms(broyden)= 0.31060E-02 rms(prec ) = 0.34599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5584 7.6928 3.7674 3.7674 3.8323 2.4428 2.4428 1.3588 1.3588 0.9380 0.9380 1.1853 1.0792 1.0792 0.8316 0.8316 0.9151 0.8095 0.7098 0.7098 0.6371 0.6371 0.5417 0.6078 0.3489 0.5273 0.5273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.29900059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18288839 PAW double counting = 18940.28976765 -18795.84029173 entropy T*S EENTRO = 0.04539020 eigenvalues EBANDS = -2146.20663822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72145677 eV energy without entropy = -383.76684697 energy(sigma->0) = -383.73658684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.1370143E-03 (-0.1750886E-04) number of electron 183.9999952 magnetization augmentation part 6.1568283 magnetization Broyden mixing: rms(total) = 0.33763E-02 rms(broyden)= 0.33687E-02 rms(prec ) = 0.37314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 7.6962 4.2644 3.8463 2.4436 2.4436 1.2702 1.2702 1.3543 1.3543 1.1899 0.9402 0.9402 1.0822 1.0822 0.8414 0.8414 0.9288 0.8309 0.7335 0.7335 0.6398 0.6398 0.5400 0.5574 0.3489 0.5402 0.5402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.54118899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18355426 PAW double counting = 18940.06975789 -18795.62044421 entropy T*S EENTRO = 0.04744407 eigenvalues EBANDS = -2145.96714433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72159378 eV energy without entropy = -383.76903785 energy(sigma->0) = -383.73740847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4092869E-04 (-0.8192240E-05) number of electron 183.9999952 magnetization augmentation part 6.1567727 magnetization Broyden mixing: rms(total) = 0.28381E-02 rms(broyden)= 0.28375E-02 rms(prec ) = 0.31443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 7.7457 5.0977 3.9218 2.4444 2.4444 1.8199 1.8199 1.3929 1.3929 1.1322 1.1322 1.0993 1.0993 0.9533 0.9533 0.8568 0.8568 0.7734 0.7734 0.6434 0.6434 0.6457 0.6457 0.5888 0.5412 0.3489 0.5059 0.5059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.46915865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18321477 PAW double counting = 18940.04525658 -18795.59587712 entropy T*S EENTRO = 0.04671663 eigenvalues EBANDS = -2146.03821445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72163471 eV energy without entropy = -383.76835134 energy(sigma->0) = -383.73720692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.4431934E-03 (-0.2609669E-05) number of electron 183.9999952 magnetization augmentation part 6.1567982 magnetization Broyden mixing: rms(total) = 0.24006E-02 rms(broyden)= 0.23987E-02 rms(prec ) = 0.28031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 10.0989 7.9738 4.5044 2.5095 2.5095 2.0750 1.3898 1.3898 1.3125 1.3125 1.4418 0.9525 0.9525 1.0051 1.0051 1.0245 1.0245 0.8018 0.8018 0.6722 0.6722 0.7181 0.6501 0.6501 0.5414 0.6136 0.3489 0.5113 0.5113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21930.43633910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18243864 PAW double counting = 18939.08923083 -18794.63944602 entropy T*S EENTRO = 0.04642762 eigenvalues EBANDS = -2146.07081740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72207790 eV energy without entropy = -383.76850552 energy(sigma->0) = -383.73755378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.9995139E-03 (-0.1080531E-03) number of electron 183.9999952 magnetization augmentation part 6.1568358 magnetization Broyden mixing: rms(total) = 0.35008E-02 rms(broyden)= 0.34859E-02 rms(prec ) = 0.36983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7169 11.3168 8.0011 4.5558 2.5669 2.5669 2.0574 1.3554 1.3554 1.3146 1.3146 1.4109 0.9531 0.9531 0.9922 0.9922 1.0357 1.0357 0.8255 0.8255 0.6395 0.6395 0.6989 0.6519 0.6519 0.6030 0.5413 0.5110 0.5110 0.3489 0.2817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21929.97439530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17825491 PAW double counting = 18937.84470643 -18793.39357070 entropy T*S EENTRO = 0.04230177 eigenvalues EBANDS = -2146.52680205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72307742 eV energy without entropy = -383.76537919 energy(sigma->0) = -383.73717801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2448554E-03 (-0.1057528E-03) number of electron 183.9999952 magnetization augmentation part 6.1570265 magnetization Broyden mixing: rms(total) = 0.65950E-02 rms(broyden)= 0.65933E-02 rms(prec ) = 0.69481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6518 10.7863 8.0117 4.5595 2.5581 2.5581 2.0397 1.3944 1.3944 1.3159 1.3159 1.4066 0.9541 0.9541 0.9876 0.9876 1.0308 1.0308 0.8309 0.8309 0.6467 0.6467 0.7048 0.6494 0.6494 0.5889 0.5411 0.5101 0.5101 0.3489 0.1318 0.3313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21929.79907485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17688704 PAW double counting = 18937.81311075 -18793.36165590 entropy T*S EENTRO = 0.04127197 eigenvalues EBANDS = -2146.70028880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72332227 eV energy without entropy = -383.76459424 energy(sigma->0) = -383.73707960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.8329755E-05 (-0.1306976E-04) number of electron 183.9999952 magnetization augmentation part 6.1570795 magnetization Broyden mixing: rms(total) = 0.70084E-02 rms(broyden)= 0.70080E-02 rms(prec ) = 0.73614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6089 10.9674 8.0175 4.5822 2.5522 2.5522 1.9914 1.3749 1.3749 1.3074 1.3074 1.4287 0.9560 0.9560 1.0385 1.0385 0.9882 0.9882 0.8335 0.8335 0.6521 0.6521 0.7137 0.6470 0.6470 0.5408 0.5749 0.5112 0.5112 0.3489 0.1166 0.1166 0.3645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21929.82657914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17698972 PAW double counting = 18937.86838474 -18793.41697898 entropy T*S EENTRO = 0.04141110 eigenvalues EBANDS = -2146.67296890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72331394 eV energy without entropy = -383.76472505 energy(sigma->0) = -383.73711765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1657609E-06 (-0.2373278E-06) number of electron 183.9999952 magnetization augmentation part 6.1570795 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15585.86472193 -Hartree energ DENC = -21929.82345393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17697610 PAW double counting = 18937.85932333 -18793.40791221 entropy T*S EENTRO = 0.04139657 eigenvalues EBANDS = -2146.67607148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72331411 eV energy without entropy = -383.76471068 energy(sigma->0) = -383.73711297 -------------------------------------------------------------------------------------------------------- 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 -57.2726 2 -57.2904 3 -57.3931 4 -57.9627 5 -57.8685 6 -58.2811 7 -92.9265 8 -92.9728 9 -93.1530 10 -92.9508 11 -92.9214 12 -93.5798 13 -93.8550 14 -93.3922 15 -93.0096 16 -93.1443 17 -79.2445 18 -79.7242 19 -79.9233 20 -79.5412 21 -80.0513 22 -80.1224 23 -80.8081 24 -80.5376 25 -72.0907 26 -72.3039 27 -72.4590 28 -72.1618 29 -72.6707 30 -72.3309 31 -41.3683 32 -41.2841 33 -43.3199 34 -41.0997 35 -41.0622 36 -41.1181 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1.0142 0.00000 128 1.0489 0.00000 129 1.0728 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 10.161 13.511 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.511 17.964 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.300 -0.002 0.001 8.415 0.004 -0.002 -0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.406 0.003 -0.001 -0.002 0.001 -0.002 -4.294 -0.002 0.003 8.403 -0.002 -0.003 8.415 0.004 -0.002 -18.600 -0.008 0.004 0.009 0.012 0.004 8.406 0.003 -0.008 -18.584 -0.006 0.005 0.006 -0.002 0.003 8.403 0.004 -0.006 -18.579 total augmentation occupancy for first ion, spin component: 1 7.264 -3.078 0.058 -0.175 -0.111 0.008 -0.027 -0.017 -3.078 1.330 -0.042 0.141 0.084 -0.004 0.015 0.010 0.058 -0.042 1.592 -0.001 0.000 0.139 0.005 -0.003 -0.175 0.141 -0.001 1.597 -0.006 0.005 0.129 0.003 -0.111 0.084 0.000 -0.006 1.597 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.010 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4828.90952 5209.97918 5546.96356 1998.03667 931.67390 -2156.49952 Hartree 6590.72938 7283.33927 8056.26792 1725.41971 760.51162 -1976.50740 E(xc) -723.02037 -723.75535 -724.93269 0.70165 0.41012 -0.19619 Local -13353.92858-14470.33661-15639.42352 -3696.75440 -1665.08998 4137.83837 n-local -65.01786 -63.06790 -66.64681 0.56960 0.55673 0.66269 augment 8.17991 9.82002 13.57320 -1.43115 -1.08704 -0.18816 Kinetic 2689.59253 2730.00259 2789.81198 -26.45964 -26.74768 -4.95810 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.7927214 -11.2560415 -11.6236112 0.0824377 0.2276700 0.1516839 in kB -2.0993368 -2.0037972 -2.0692318 0.0146755 0.0405297 0.0270027 external PRESSURE = -2.0574553 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 10.80047 11.02880 6.20530 0.007948 -0.001044 -0.004201 10.66932 8.79210 8.38581 -0.008260 -0.001629 -0.004714 13.58626 9.64034 5.91976 0.001186 -0.008446 0.004438 18.92388 12.82373 5.24006 -0.000636 -0.005355 -0.003703 17.96224 10.93482 7.52432 -0.009065 0.003735 0.000947 19.30010 14.93451 7.54506 -0.002625 -0.000206 -0.002431 10.10044 10.49625 7.86500 0.058169 0.012512 0.017663 12.65029 11.24541 6.13937 -0.002789 -0.008392 0.015912 6.93903 10.55157 8.37910 0.067141 -0.008651 -0.028581 5.67594 8.82388 10.50394 0.013242 -0.004354 0.006459 6.36498 7.63656 7.76592 0.002632 -0.002909 -0.001914 17.63130 11.57387 5.80101 -0.001920 -0.021366 -0.017985 18.75450 14.59342 5.78728 -0.005379 0.004753 0.001920 17.46294 9.07640 3.69958 -0.005350 -0.013979 -0.024272 16.52903 6.38847 4.69729 -0.011800 -0.012510 -0.026598 19.47447 7.00840 4.72436 -0.012409 0.008005 0.006570 10.49601 11.63182 9.00514 -0.008293 -0.017300 -0.018135 8.45313 10.45985 7.75934 -0.101108 0.004878 0.014959 13.03790 11.94502 7.62296 0.006913 -0.006349 -0.001110 13.04050 12.27340 4.89310 0.008612 -0.004849 0.007486 16.12367 12.28914 5.71843 -0.005214 0.018811 -0.004050 17.65280 10.28380 4.79372 -0.008313 0.036434 0.021721 17.10914 14.88976 5.61450 -0.003286 0.005781 0.003259 19.58928 15.58021 4.73997 -0.006363 0.004023 -0.001303 6.34961 8.98973 8.89224 0.005114 0.011871 -0.003032 6.18378 8.06297 6.11018 -0.031856 0.008334 -0.000693 4.16271 9.60448 10.80613 -0.003229 -0.012428 -0.006158 17.83848 7.51555 4.34457 0.006115 0.000064 0.014176 20.70682 7.93207 3.95714 0.000052 0.010049 0.014721 15.81109 5.52559 3.39436 -0.014537 -0.000194 0.016942 10.50032 10.31423 5.42040 0.005683 -0.001231 0.002833 10.33226 11.99570 5.94979 0.005149 -0.003151 0.000298 11.39214 11.99936 8.86136 0.006621 -0.003015 -0.000310 10.40756 8.02069 7.64559 0.001476 0.005145 0.003264 10.19737 8.51592 9.34106 -0.001051 -0.000998 -0.002355 11.75920 8.76762 8.53538 -0.002889 -0.001331 0.000998 14.66879 9.83244 5.87289 -0.007459 -0.011557 0.008098 13.29887 9.15442 4.97463 0.002674 -0.005198 0.010266 13.40157 8.92887 6.73744 -0.003189 0.000719 -0.000204 13.96079 12.23621 7.71544 -0.002899 -0.010211 0.002949 14.00047 12.32455 4.72473 0.007085 -0.017132 0.006623 6.88868 11.43594 9.58222 0.005480 0.010873 0.005544 6.07387 11.11476 7.30430 -0.003303 0.004663 -0.007558 5.47505 7.36252 10.71758 0.006507 -0.003959 0.000843 6.62177 9.40800 11.49425 0.008985 0.004123 0.002495 7.66336 6.90571 7.85277 0.003663 -0.002586 0.000782 5.23786 6.74345 8.16479 -0.007637 0.004733 0.000617 6.99343 8.35355 5.56871 0.019365 0.008458 -0.011152 5.34289 8.52862 5.77633 0.012916 -0.000394 0.002851 4.13939 10.59644 11.03087 0.003650 0.014937 0.003749 3.32158 9.32946 10.30282 0.007903 -0.000415 0.005205 19.92605 12.45704 5.52152 -0.005042 -0.001182 -0.000372 18.90173 12.83981 4.13518 -0.005967 -0.000601 0.001746 16.19409 13.27032 5.64672 0.008274 0.005010 0.003492 18.92590 10.40376 7.56566 -0.008964 0.001765 0.003059 17.17921 10.22432 7.82972 -0.007529 0.002821 0.001325 17.98986 11.74562 8.26806 -0.008299 0.004326 -0.001632 19.14221 15.98998 7.81807 0.000079 -0.000519 -0.001124 20.36787 14.70661 7.68587 0.000650 -0.002232 -0.001283 18.73051 14.32380 8.26159 -0.000949 -0.002007 0.000190 16.79650 15.80724 5.57155 -0.001608 -0.008447 0.001063 20.12536 16.29487 5.11621 -0.005490 -0.003146 -0.002180 16.03301 9.03749 3.26915 0.004717 -0.001366 -0.003306 18.33991 9.39816 2.53711 -0.004839 0.004084 0.003231 17.12825 5.37382 5.61591 0.000728 0.010996 -0.002016 15.42531 7.14794 5.34757 0.012062 -0.005274 -0.003180 19.75338 7.12997 6.18752 0.002919 0.003797 -0.006322 19.58925 5.57959 4.30285 0.008345 0.010248 0.000608 21.10452 8.74820 4.41236 0.001163 -0.010071 -0.010296 20.79573 7.99101 2.94692 -0.000797 0.005926 -0.005777 15.14701 5.99119 2.78009 -0.007276 0.004508 -0.003534 16.33467 4.81762 2.88532 0.014401 -0.010400 -0.007819 ----------------------------------------------------------------------------------- total drift: -0.022513 -0.004967 -0.016461 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7233141103 eV energy without entropy= -383.7647106772 energy(sigma->0) = -383.73711297 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.667 0.958 0.333 1.957 8 0.673 0.960 0.316 1.949 9 0.673 0.965 0.274 1.912 10 0.679 0.982 0.236 1.896 11 0.680 0.981 0.236 1.897 12 0.664 0.956 0.334 1.953 13 0.672 0.959 0.317 1.948 14 0.671 0.966 0.278 1.915 15 0.678 0.982 0.237 1.897 16 0.679 0.979 0.239 1.896 17 1.245 2.948 0.011 4.203 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.246 2.941 0.011 4.198 21 1.244 2.945 0.010 4.199 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.168 26 0.961 2.239 0.014 3.214 27 0.964 2.230 0.014 3.208 28 0.974 2.197 0.006 3.177 29 0.960 2.245 0.014 3.218 30 0.962 2.236 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 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 0.164 38 0.161 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 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 0.160 54 0.146 0.006 0.000 0.152 55 0.161 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 0.163 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 0.153 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 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 327.530 User time (sec): 321.640 System time (sec): 5.890 Elapsed time (sec): 327.915 Maximum memory used (kb): 2940120. Average memory used (kb): N/A Minor page faults: 277101 Major page faults: 0 Voluntary context switches: 5361