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 05:39:22 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.263 0.397 0.272- 34 1.10 36 1.10 35 1.10 7 1.86 3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.640 0.493- 53 1.10 52 1.10 12 1.84 13 1.85 5 0.560 0.582 0.510- 55 1.10 57 1.11 56 1.12 12 1.84 6 0.599 0.776 0.492- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.265 0.490 0.278- 17 1.65 18 1.65 2 1.86 1 1.88 8 0.165 0.536 0.238- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.356 0.541 0.355- 42 1.47 43 1.48 18 1.65 25 1.74 10 0.442 0.473 0.347- 45 1.47 44 1.51 25 1.73 27 1.75 11 0.371 0.422 0.479- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.613 0.576 0.450- 22 1.65 21 1.68 5 1.84 4 1.84 13 0.647 0.726 0.447- 24 1.67 23 1.68 4 1.85 6 1.88 14 0.640 0.422 0.443- 64 1.50 63 1.50 22 1.65 28 1.74 15 0.575 0.321 0.371- 65 1.49 66 1.49 30 1.73 28 1.77 16 0.570 0.366 0.566- 67 1.49 68 1.50 29 1.72 28 1.76 17 0.277 0.519 0.177- 33 0.99 7 1.65 18 0.305 0.512 0.348- 9 1.65 7 1.65 19 0.189 0.562 0.144- 40 0.98 8 1.67 20 0.130 0.596 0.268- 41 0.97 8 1.66 21 0.603 0.584 0.340- 54 0.98 12 1.68 22 0.632 0.501 0.470- 14 1.65 12 1.65 23 0.645 0.713 0.336- 61 0.97 13 1.68 24 0.694 0.769 0.463- 62 0.96 13 1.67 25 0.390 0.477 0.396- 10 1.73 9 1.74 11 1.75 26 0.341 0.460 0.564- 48 1.01 49 1.02 11 1.73 27 0.456 0.558 0.341- 51 1.02 50 1.08 10 1.75 28 0.594 0.371 0.460- 14 1.74 16 1.76 15 1.77 29 0.605 0.385 0.653- 70 1.02 69 1.03 16 1.72 30 0.609 0.258 0.332- 71 1.01 72 1.02 15 1.73 31 0.200 0.499 0.377- 1 1.10 32 0.220 0.579 0.342- 1 1.10 33 0.252 0.544 0.148- 17 0.99 34 0.258 0.373 0.337- 2 1.10 35 0.295 0.377 0.245- 2 1.10 36 0.236 0.380 0.227- 2 1.10 37 0.107 0.463 0.171- 3 1.10 38 0.117 0.439 0.284- 3 1.10 39 0.155 0.416 0.198- 3 1.10 40 0.170 0.586 0.101- 19 0.98 41 0.101 0.583 0.293- 20 0.97 42 0.373 0.560 0.266- 9 1.47 43 0.355 0.599 0.416- 9 1.48 44 0.470 0.426 0.404- 10 1.51 45 0.446 0.451 0.253- 10 1.47 46 0.340 0.373 0.438- 11 1.49 47 0.411 0.388 0.517- 11 1.49 48 0.310 0.476 0.552- 26 1.01 49 0.357 0.491 0.608- 26 1.02 50 0.489 0.565 0.312- 27 1.08 51 0.459 0.579 0.402- 27 1.02 52 0.646 0.640 0.565- 4 1.10 53 0.686 0.623 0.480- 4 1.10 54 0.618 0.624 0.314- 21 0.98 55 0.558 0.576 0.583- 5 1.10 56 0.545 0.537 0.478- 5 1.12 57 0.541 0.628 0.489- 5 1.11 58 0.598 0.827 0.462- 6 1.10 59 0.601 0.782 0.565- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.752 0.298- 23 0.97 62 0.695 0.802 0.509- 24 0.96 63 0.651 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.50 65 0.533 0.289 0.403- 15 1.49 66 0.567 0.364 0.291- 15 1.49 67 0.532 0.414 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.50 69 0.611 0.434 0.667- 29 1.03 70 0.632 0.356 0.667- 29 1.02 71 0.634 0.269 0.288- 30 1.01 72 0.618 0.219 0.373- 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) 0.211385970 0.527886910 0.318780340 0.263018010 0.396842990 0.271820050 0.132991140 0.456410590 0.221320410 0.651896400 0.639946960 0.492540180 0.559823350 0.582377620 0.509945620 0.599089390 0.775959970 0.491920430 0.264791180 0.489870830 0.277648070 0.164887330 0.535840130 0.238268640 0.356125040 0.540755470 0.354648290 0.441866020 0.472756430 0.346641640 0.370767950 0.422342070 0.479191120 0.613083950 0.576185150 0.449666340 0.647127420 0.725739960 0.446952280 0.640410020 0.421825000 0.442707810 0.574986780 0.320905620 0.370699260 0.569653510 0.365860920 0.566176230 0.276519040 0.518922270 0.177198390 0.304725940 0.511940730 0.347627080 0.188911910 0.562418220 0.144177170 0.129591320 0.595649510 0.268349040 0.603343030 0.584495980 0.340150760 0.632081000 0.500501040 0.470320450 0.644539990 0.713482370 0.336494180 0.693990730 0.768739280 0.462928860 0.389788360 0.476729260 0.395872020 0.341137660 0.459723960 0.564380130 0.456287870 0.557599630 0.340827460 0.594370910 0.370568810 0.460236900 0.604993130 0.384832590 0.653247740 0.609459150 0.258070200 0.332290870 0.199771250 0.499255540 0.377120880 0.219834750 0.578650730 0.342381630 0.252204950 0.543774530 0.147841110 0.257595800 0.372893040 0.336728080 0.294566250 0.377103010 0.245382320 0.236262290 0.380480050 0.226753260 0.106593100 0.463463590 0.171134020 0.117181700 0.439394880 0.283752050 0.154949900 0.415996890 0.197876830 0.169889620 0.585723620 0.101477190 0.100777580 0.582890220 0.293116760 0.372831700 0.560443340 0.265997600 0.355379570 0.598824870 0.415879950 0.469616480 0.426431640 0.403746600 0.446120620 0.451303330 0.253051560 0.339603530 0.373120470 0.438035500 0.410777280 0.388133860 0.516718600 0.309818550 0.476486750 0.552431250 0.356879860 0.491261560 0.607606700 0.488835100 0.565461800 0.311781770 0.459052030 0.579163850 0.401850020 0.646084360 0.640054760 0.565155130 0.686122220 0.622795430 0.480490600 0.618360850 0.623618900 0.314016170 0.557561850 0.575808250 0.582776130 0.544718870 0.537216440 0.478435670 0.541044690 0.627800220 0.489087540 0.598225900 0.826522210 0.462493100 0.601168410 0.781596690 0.565074770 0.566705180 0.752362110 0.477601350 0.650635480 0.751513330 0.298286280 0.694604620 0.802271670 0.508562170 0.651464860 0.417393260 0.345584400 0.679674570 0.401462240 0.497756720 0.533197560 0.289333190 0.403147890 0.566513770 0.363625780 0.290965470 0.532000260 0.414396670 0.574482070 0.553358620 0.295572740 0.577502290 0.611479840 0.434154530 0.667108570 0.632424390 0.356434590 0.667062850 0.633776530 0.268732640 0.287840970 0.618369390 0.219199120 0.372686660 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) 0.21138597 0.52788691 0.31878034 0.26301801 0.39684299 0.27182005 0.13299114 0.45641059 0.22132041 0.65189640 0.63994696 0.49254018 0.55982335 0.58237762 0.50994562 0.59908939 0.77595997 0.49192043 0.26479118 0.48987083 0.27764807 0.16488733 0.53584013 0.23826864 0.35612504 0.54075547 0.35464829 0.44186602 0.47275643 0.34664164 0.37076795 0.42234207 0.47919112 0.61308395 0.57618515 0.44966634 0.64712742 0.72573996 0.44695228 0.64041002 0.42182500 0.44270781 0.57498678 0.32090562 0.37069926 0.56965351 0.36586092 0.56617623 0.27651904 0.51892227 0.17719839 0.30472594 0.51194073 0.34762708 0.18891191 0.56241822 0.14417717 0.12959132 0.59564951 0.26834904 0.60334303 0.58449598 0.34015076 0.63208100 0.50050104 0.47032045 0.64453999 0.71348237 0.33649418 0.69399073 0.76873928 0.46292886 0.38978836 0.47672926 0.39587202 0.34113766 0.45972396 0.56438013 0.45628787 0.55759963 0.34082746 0.59437091 0.37056881 0.46023690 0.60499313 0.38483259 0.65324774 0.60945915 0.25807020 0.33229087 0.19977125 0.49925554 0.37712088 0.21983475 0.57865073 0.34238163 0.25220495 0.54377453 0.14784111 0.25759580 0.37289304 0.33672808 0.29456625 0.37710301 0.24538232 0.23626229 0.38048005 0.22675326 0.10659310 0.46346359 0.17113402 0.11718170 0.43939488 0.28375205 0.15494990 0.41599689 0.19787683 0.16988962 0.58572362 0.10147719 0.10077758 0.58289022 0.29311676 0.37283170 0.56044334 0.26599760 0.35537957 0.59882487 0.41587995 0.46961648 0.42643164 0.40374660 0.44612062 0.45130333 0.25305156 0.33960353 0.37312047 0.43803550 0.41077728 0.38813386 0.51671860 0.30981855 0.47648675 0.55243125 0.35687986 0.49126156 0.60760670 0.48883510 0.56546180 0.31178177 0.45905203 0.57916385 0.40185002 0.64608436 0.64005476 0.56515513 0.68612222 0.62279543 0.48049060 0.61836085 0.62361890 0.31401617 0.55756185 0.57580825 0.58277613 0.54471887 0.53721644 0.47843567 0.54104469 0.62780022 0.48908754 0.59822590 0.82652221 0.46249310 0.60116841 0.78159669 0.56507477 0.56670518 0.75236211 0.47760135 0.65063548 0.75151333 0.29828628 0.69460462 0.80227167 0.50856217 0.65146486 0.41739326 0.34558440 0.67967457 0.40146224 0.49775672 0.53319756 0.28933319 0.40314789 0.56651377 0.36362578 0.29096547 0.53200026 0.41439667 0.57448207 0.55335862 0.29557274 0.57750229 0.61147984 0.43415453 0.66710857 0.63242439 0.35643459 0.66706285 0.63377653 0.26873264 0.28784097 0.61836939 0.21919912 0.37268666 position of ions in cartesian coordinates (Angst): 6.34157910 10.55773820 4.78170510 7.89054030 7.93685980 4.07730075 3.98973420 9.12821180 3.31980615 19.55689200 12.79893920 7.38810270 16.79470050 11.64755240 7.64918430 17.97268170 15.51919940 7.37880645 7.94373540 9.79741660 4.16472105 4.94661990 10.71680260 3.57402960 10.68375120 10.81510940 5.31972435 13.25598060 9.45512860 5.19962460 11.12303850 8.44684140 7.18786680 18.39251850 11.52370300 6.74499510 19.41382260 14.51479920 6.70428420 19.21230060 8.43650000 6.64061715 17.24960340 6.41811240 5.56048890 17.08960530 7.31721840 8.49264345 8.29557120 10.37844540 2.65797585 9.14177820 10.23881460 5.21440620 5.66735730 11.24836440 2.16265755 3.88773960 11.91299020 4.02523560 18.10029090 11.68991960 5.10226140 18.96243000 10.01002080 7.05480675 19.33619970 14.26964740 5.04741270 20.81972190 15.37478560 6.94393290 11.69365080 9.53458520 5.93808030 10.23412980 9.19447920 8.46570195 13.68863610 11.15199260 5.11241190 17.83112730 7.41137620 6.90355350 18.14979390 7.69665180 9.79871610 18.28377450 5.16140400 4.98436305 5.99313750 9.98511080 5.65681320 6.59504250 11.57301460 5.13572445 7.56614850 10.87549060 2.21761665 7.72787400 7.45786080 5.05092120 8.83698750 7.54206020 3.68073480 7.08786870 7.60960100 3.40129890 3.19779300 9.26927180 2.56701030 3.51545100 8.78789760 4.25628075 4.64849700 8.31993780 2.96815245 5.09668860 11.71447240 1.52215785 3.02332740 11.65780440 4.39675140 11.18495100 11.20886680 3.98996400 10.66138710 11.97649740 6.23819925 14.08849440 8.52863280 6.05619900 13.38361860 9.02606660 3.79577340 10.18810590 7.46240940 6.57053250 12.32331840 7.76267720 7.75077900 9.29455650 9.52973500 8.28646875 10.70639580 9.82523120 9.11410050 14.66505300 11.30923600 4.67672655 13.77156090 11.58327700 6.02775030 19.38253080 12.80109520 8.47732695 20.58366660 12.45590860 7.20735900 18.55082550 12.47237800 4.71024255 16.72685550 11.51616500 8.74164195 16.34156610 10.74432880 7.17653505 16.23134070 12.55600440 7.33631310 17.94677700 16.53044420 6.93739650 18.03505230 15.63193380 8.47612155 17.00115540 15.04724220 7.16402025 19.51906440 15.03026660 4.47429420 20.83813860 16.04543340 7.62843255 19.54394580 8.34786520 5.18376600 20.39023710 8.02924480 7.46635080 15.99592680 5.78666380 6.04721835 16.99541310 7.27251560 4.36448205 15.96000780 8.28793340 8.61723105 16.60075860 5.91145480 8.66253435 18.34439520 8.68309060 10.00662855 18.97273170 7.12869180 10.00594275 19.01329590 5.37465280 4.31761455 18.55108170 4.38398240 5.59029990 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1423 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1446218E+04 (-0.4420940E+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 = 14381.55217887 -Hartree energ DENC = -19901.22832755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86798694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00706390 eigenvalues EBANDS = -1103.83091161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.21794274 eV energy without entropy = 1446.21087884 energy(sigma->0) = 1446.21558810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1215031E+04 (-0.1137539E+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 = 14381.55217887 -Hartree energ DENC = -19901.22832755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86798694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05094831 eigenvalues EBANDS = -2318.90591384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.18682492 eV energy without entropy = 231.13587661 energy(sigma->0) = 231.16984215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5948231E+03 (-0.5915891E+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 = 14381.55217887 -Hartree energ DENC = -19901.22832755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86798694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03697406 eigenvalues EBANDS = -2913.71508167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.63631716 eV energy without entropy = -363.67329122 energy(sigma->0) = -363.64864185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6918951E+02 (-0.6893406E+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 = 14381.55217887 -Hartree energ DENC = -19901.22832755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86798694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03646249 eigenvalues EBANDS = -2982.90407632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.82582338 eV energy without entropy = -432.86228587 energy(sigma->0) = -432.83797755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1577798E+01 (-0.1575579E+01) number of electron 184.0000027 magnetization augmentation part 8.2651305 magnetization Broyden mixing: rms(total) = 0.42621E+01 rms(broyden)= 0.42597E+01 rms(prec ) = 0.44223E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -19901.22832755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86798694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03720198 eigenvalues EBANDS = -2984.48261418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.40362175 eV energy without entropy = -434.44082373 energy(sigma->0) = -434.41602241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4579523E+02 (-0.1495369E+02) number of electron 184.0000022 magnetization augmentation part 6.3555737 magnetization Broyden mixing: rms(total) = 0.20784E+01 rms(broyden)= 0.20776E+01 rms(prec ) = 0.21166E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 1.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20330.00415769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.12650971 PAW double counting = 10134.68159073 -9989.18178860 entropy T*S EENTRO = 0.04208896 eigenvalues EBANDS = -2530.06652050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.60839294 eV energy without entropy = -388.65048189 energy(sigma->0) = -388.62242259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3446275E+01 (-0.1307192E+01) number of electron 184.0000022 magnetization augmentation part 6.0768632 magnetization Broyden mixing: rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 1.2900 1.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20470.88340920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.21212974 PAW double counting = 15008.76947398 -14863.96276878 entropy T*S EENTRO = 0.02446692 eigenvalues EBANDS = -2393.11589505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.16211793 eV energy without entropy = -385.18658485 energy(sigma->0) = -385.17027357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1480723E+01 (-0.2055565E+00) number of electron 184.0000022 magnetization augmentation part 6.1685613 magnetization Broyden mixing: rms(total) = 0.42750E+00 rms(broyden)= 0.42744E+00 rms(prec ) = 0.44694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.2562 1.0685 1.0685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20545.41722192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.27386708 PAW double counting = 17272.42555633 -17127.83868173 entropy T*S EENTRO = 0.04437036 eigenvalues EBANDS = -2320.96316937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68139479 eV energy without entropy = -383.72576515 energy(sigma->0) = -383.69618491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5396924E+00 (-0.6917595E-01) number of electron 184.0000022 magnetization augmentation part 6.1445656 magnetization Broyden mixing: rms(total) = 0.10498E+00 rms(broyden)= 0.10485E+00 rms(prec ) = 0.12495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3274 2.3235 1.0538 1.0538 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20627.19317776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.32534558 PAW double counting = 18926.02754626 -18781.72943936 entropy T*S EENTRO = 0.02721722 eigenvalues EBANDS = -2242.39307879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14170238 eV energy without entropy = -383.16891960 energy(sigma->0) = -383.15077479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7549926E-01 (-0.1181236E-01) number of electron 184.0000022 magnetization augmentation part 6.1319836 magnetization Broyden mixing: rms(total) = 0.98714E-01 rms(broyden)= 0.98635E-01 rms(prec ) = 0.11628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2551 2.2976 1.1612 0.9801 0.9182 0.9182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20647.72198275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94213869 PAW double counting = 19040.19113961 -18895.87450012 entropy T*S EENTRO = 0.05393794 eigenvalues EBANDS = -2222.45082095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06620312 eV energy without entropy = -383.12014106 energy(sigma->0) = -383.08418243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.7139801E-02 (-0.4250553E-01) number of electron 184.0000022 magnetization augmentation part 6.1292568 magnetization Broyden mixing: rms(total) = 0.11210E+00 rms(broyden)= 0.11182E+00 rms(prec ) = 0.12880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 2.2395 1.4558 1.0345 1.0345 0.6066 0.6066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20657.93193136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09828599 PAW double counting = 19030.76408890 -18886.40038772 entropy T*S EENTRO = 0.05210115 eigenvalues EBANDS = -2212.43510473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05906332 eV energy without entropy = -383.11116447 energy(sigma->0) = -383.07643037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3047145E-01 (-0.1614761E-01) number of electron 184.0000021 magnetization augmentation part 6.1323152 magnetization Broyden mixing: rms(total) = 0.95382E-01 rms(broyden)= 0.95157E-01 rms(prec ) = 0.10842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0822 2.1179 1.8219 1.0847 1.0847 0.6574 0.4046 0.4046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20668.85535168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27641954 PAW double counting = 19021.83028768 -18877.42969168 entropy T*S EENTRO = 0.05050887 eigenvalues EBANDS = -2201.69464907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02859187 eV energy without entropy = -383.07910074 energy(sigma->0) = -383.04542816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1554520E-01 (-0.2102323E-02) number of electron 184.0000022 magnetization augmentation part 6.1283035 magnetization Broyden mixing: rms(total) = 0.65976E-01 rms(broyden)= 0.65875E-01 rms(prec ) = 0.79653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1236 2.2574 2.2574 1.0996 1.0996 0.7727 0.6010 0.6010 0.2999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20676.95427984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41201624 PAW double counting = 19016.91536518 -18872.49090904 entropy T*S EENTRO = 0.05018637 eigenvalues EBANDS = -2193.73931004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01304667 eV energy without entropy = -383.06323304 energy(sigma->0) = -383.02977546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1121934E-01 (-0.2153890E-02) number of electron 184.0000022 magnetization augmentation part 6.1287494 magnetization Broyden mixing: rms(total) = 0.39269E-01 rms(broyden)= 0.39104E-01 rms(prec ) = 0.49764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 2.5792 2.5792 1.1118 1.1118 0.9478 0.6128 0.6128 0.4561 0.2851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20690.95002835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63699640 PAW double counting = 19005.44361522 -18860.98710425 entropy T*S EENTRO = 0.05097957 eigenvalues EBANDS = -2179.99017038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00182733 eV energy without entropy = -383.05280690 energy(sigma->0) = -383.01882052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3692428E-02 (-0.1382379E-02) number of electron 184.0000022 magnetization augmentation part 6.1240591 magnetization Broyden mixing: rms(total) = 0.27560E-01 rms(broyden)= 0.27465E-01 rms(prec ) = 0.35555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 2.7140 2.6867 1.1417 1.1417 0.9754 0.7556 0.6237 0.6237 0.4858 0.2756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20704.80078157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85371157 PAW double counting = 18996.66595027 -18852.18644025 entropy T*S EENTRO = 0.05098509 eigenvalues EBANDS = -2166.37544448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99813490 eV energy without entropy = -383.04911999 energy(sigma->0) = -383.01512993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3666049E-02 (-0.8369064E-03) number of electron 184.0000022 magnetization augmentation part 6.1232670 magnetization Broyden mixing: rms(total) = 0.22105E-01 rms(broyden)= 0.22039E-01 rms(prec ) = 0.28667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1212 2.9917 2.5911 1.1564 1.1564 0.9537 0.5966 0.5966 0.8500 0.6221 0.5403 0.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20712.65625112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94475351 PAW double counting = 18987.17178395 -18842.68363650 entropy T*S EENTRO = 0.04911724 eigenvalues EBANDS = -2158.62145249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00180095 eV energy without entropy = -383.05091818 energy(sigma->0) = -383.01817336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6681493E-02 (-0.4740555E-03) number of electron 184.0000022 magnetization augmentation part 6.1235629 magnetization Broyden mixing: rms(total) = 0.16858E-01 rms(broyden)= 0.16789E-01 rms(prec ) = 0.22250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2423 3.8671 2.4852 1.8764 1.1399 1.1399 0.9353 0.7651 0.7651 0.5831 0.5831 0.4893 0.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20719.15888915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99803027 PAW double counting = 18970.90783262 -18826.41372282 entropy T*S EENTRO = 0.05082345 eigenvalues EBANDS = -2152.18644128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00848244 eV energy without entropy = -383.05930589 energy(sigma->0) = -383.02542359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1211151E-01 (-0.4558350E-03) number of electron 184.0000022 magnetization augmentation part 6.1231235 magnetization Broyden mixing: rms(total) = 0.11964E-01 rms(broyden)= 0.11948E-01 rms(prec ) = 0.14539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 4.3860 2.4680 2.2440 1.1727 1.0738 1.0738 0.5838 0.5838 0.7639 0.7639 0.7191 0.5133 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20730.58825467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08698820 PAW double counting = 18952.45437119 -18807.95396040 entropy T*S EENTRO = 0.04993835 eigenvalues EBANDS = -2140.86356110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02059395 eV energy without entropy = -383.07053230 energy(sigma->0) = -383.03724007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8014090E-02 (-0.2406753E-03) number of electron 184.0000022 magnetization augmentation part 6.1233134 magnetization Broyden mixing: rms(total) = 0.74673E-02 rms(broyden)= 0.74333E-02 rms(prec ) = 0.90848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 4.8567 2.3514 2.3514 1.2205 1.2205 1.1673 0.8907 0.8907 0.5817 0.5817 0.6982 0.6982 0.5044 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20734.58372539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10254659 PAW double counting = 18949.64605508 -18805.14523496 entropy T*S EENTRO = 0.04949065 eigenvalues EBANDS = -2136.89162448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02860804 eV energy without entropy = -383.07809869 energy(sigma->0) = -383.04510492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7168097E-02 (-0.5865692E-04) number of electron 184.0000022 magnetization augmentation part 6.1228311 magnetization Broyden mixing: rms(total) = 0.44797E-02 rms(broyden)= 0.44652E-02 rms(prec ) = 0.56663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 5.8158 2.7502 2.4440 1.3177 1.3177 1.3020 0.9744 0.9744 0.5810 0.5810 0.7165 0.7165 0.7380 0.5061 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20736.71195765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10524528 PAW double counting = 18955.03224961 -18810.53060971 entropy T*S EENTRO = 0.04985904 eigenvalues EBANDS = -2134.77444718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03577614 eV energy without entropy = -383.08563518 energy(sigma->0) = -383.05239582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6656351E-02 (-0.3576028E-04) number of electron 184.0000022 magnetization augmentation part 6.1226741 magnetization Broyden mixing: rms(total) = 0.35252E-02 rms(broyden)= 0.35201E-02 rms(prec ) = 0.43075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 6.5829 2.9075 2.4208 1.4865 1.2714 1.2714 1.0633 1.0633 0.5810 0.5810 0.8890 0.7972 0.7309 0.7309 0.5059 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20738.71409001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10276677 PAW double counting = 18958.16259679 -18813.66063790 entropy T*S EENTRO = 0.04998402 eigenvalues EBANDS = -2132.77693664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04243249 eV energy without entropy = -383.09241651 energy(sigma->0) = -383.05909383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3881661E-02 (-0.2235819E-04) number of electron 184.0000022 magnetization augmentation part 6.1226795 magnetization Broyden mixing: rms(total) = 0.22244E-02 rms(broyden)= 0.22112E-02 rms(prec ) = 0.28007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5175 7.0421 3.5226 2.3789 1.7813 1.7813 0.5806 0.5806 1.0166 1.0166 1.0354 1.0354 0.7475 0.7475 0.9431 0.8028 0.5062 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20739.44368922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09864151 PAW double counting = 18959.57015153 -18815.06748040 entropy T*S EENTRO = 0.04967028 eigenvalues EBANDS = -2132.04749231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04631415 eV energy without entropy = -383.09598442 energy(sigma->0) = -383.06287091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 288 total energy-change (2. order) :-0.4160738E-02 (-0.2584536E-04) number of electron 184.0000022 magnetization augmentation part 6.1226433 magnetization Broyden mixing: rms(total) = 0.15470E-02 rms(broyden)= 0.15460E-02 rms(prec ) = 0.18274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 7.3844 3.5924 2.2849 2.2849 1.3932 1.3932 1.0013 1.0013 1.0654 1.0654 0.5807 0.5807 0.7452 0.7452 0.7789 0.7789 0.5063 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20739.83656030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09095443 PAW double counting = 18963.42955181 -18818.92706090 entropy T*S EENTRO = 0.04972422 eigenvalues EBANDS = -2131.65096861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05047489 eV energy without entropy = -383.10019910 energy(sigma->0) = -383.06704963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9725431E-03 (-0.3433265E-05) number of electron 184.0000022 magnetization augmentation part 6.1226082 magnetization Broyden mixing: rms(total) = 0.75930E-03 rms(broyden)= 0.75796E-03 rms(prec ) = 0.99950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6206 7.9684 4.4182 2.5481 2.5481 1.5006 1.5006 1.0743 1.0743 0.5807 0.5807 1.0441 1.0441 0.9334 0.9334 0.7537 0.7537 0.7505 0.5063 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20739.93894018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08931851 PAW double counting = 18962.89935216 -18818.39654563 entropy T*S EENTRO = 0.04976445 eigenvalues EBANDS = -2131.54828120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05144743 eV energy without entropy = -383.10121188 energy(sigma->0) = -383.06803558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1288095E-02 (-0.8401096E-05) number of electron 184.0000022 magnetization augmentation part 6.1225367 magnetization Broyden mixing: rms(total) = 0.10816E-02 rms(broyden)= 0.10780E-02 rms(prec ) = 0.12334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6174 7.9973 4.8300 2.5357 2.5357 1.5805 1.5805 1.0348 1.0348 1.1340 1.1340 1.0895 0.5807 0.5807 0.7454 0.7454 0.8378 0.7932 0.7932 0.5063 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20740.01182824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08661813 PAW double counting = 18963.12004701 -18818.61738344 entropy T*S EENTRO = 0.04984738 eigenvalues EBANDS = -2131.47392084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05273553 eV energy without entropy = -383.10258291 energy(sigma->0) = -383.06935132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2436532E-03 (-0.5820410E-06) number of electron 184.0000022 magnetization augmentation part 6.1225054 magnetization Broyden mixing: rms(total) = 0.58563E-03 rms(broyden)= 0.58471E-03 rms(prec ) = 0.66668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 8.2614 5.0244 2.6847 2.6847 1.7360 1.7360 1.1981 1.1981 1.1031 1.1031 1.0880 0.9403 0.9403 0.5807 0.5807 0.7471 0.7471 0.8019 0.7580 0.5063 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20740.04304850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08683619 PAW double counting = 18962.92416397 -18818.42169490 entropy T*S EENTRO = 0.04979075 eigenvalues EBANDS = -2131.44291114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05297918 eV energy without entropy = -383.10276992 energy(sigma->0) = -383.06957609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2701160E-03 (-0.1450490E-05) number of electron 184.0000022 magnetization augmentation part 6.1225894 magnetization Broyden mixing: rms(total) = 0.34990E-03 rms(broyden)= 0.34771E-03 rms(prec ) = 0.40321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6562 8.4172 5.3754 2.9645 2.5190 1.9957 1.6809 1.1646 1.1646 1.0583 1.0583 1.1726 0.5807 0.5807 1.0242 1.0242 0.7510 0.7510 0.8132 0.8132 0.7425 0.5063 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20740.07553865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08656988 PAW double counting = 18961.88866430 -18817.38608939 entropy T*S EENTRO = 0.04975600 eigenvalues EBANDS = -2131.41049590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05324929 eV energy without entropy = -383.10300530 energy(sigma->0) = -383.06983463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6916782E-04 (-0.1993786E-06) number of electron 184.0000022 magnetization augmentation part 6.1225813 magnetization Broyden mixing: rms(total) = 0.28615E-03 rms(broyden)= 0.28598E-03 rms(prec ) = 0.32833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6554 8.4810 5.5591 3.1383 2.5307 2.1013 1.5680 1.1337 1.1337 1.2394 1.0794 1.0794 1.1039 1.1039 0.5807 0.5807 0.9083 0.9083 0.7478 0.7478 0.7817 0.7817 0.5063 0.2784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20740.09175998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08682163 PAW double counting = 18961.97178820 -18817.46927329 entropy T*S EENTRO = 0.04976437 eigenvalues EBANDS = -2131.39454387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05331846 eV energy without entropy = -383.10308283 energy(sigma->0) = -383.06990659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5494759E-04 (-0.1462375E-06) number of electron 184.0000022 magnetization augmentation part 6.1225649 magnetization Broyden mixing: rms(total) = 0.17344E-03 rms(broyden)= 0.17336E-03 rms(prec ) = 0.20655E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7117 8.5932 6.0432 3.5795 2.4398 2.4398 1.7359 1.7359 1.2039 1.2039 0.2784 0.5807 0.5807 1.0437 1.0437 0.5063 1.0650 1.0650 0.7492 0.7492 1.0150 0.8880 0.8880 0.9000 0.7529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20740.09936003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08683029 PAW double counting = 18961.95712775 -18817.45462061 entropy T*S EENTRO = 0.04976948 eigenvalues EBANDS = -2131.38700475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05337341 eV energy without entropy = -383.10314289 energy(sigma->0) = -383.06996324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5902899E-04 (-0.1878855E-06) number of electron 184.0000022 magnetization augmentation part 6.1225564 magnetization Broyden mixing: rms(total) = 0.12320E-03 rms(broyden)= 0.12229E-03 rms(prec ) = 0.14191E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7191 8.6672 6.3094 3.9082 2.5430 2.5430 1.7575 1.7575 1.1810 1.1810 0.2784 0.5807 0.5807 1.1493 1.0233 1.0233 1.0588 1.0588 0.5063 0.7482 0.7482 0.9296 0.9296 0.8796 0.8796 0.7544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20740.11414490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08689454 PAW double counting = 18962.04101646 -18817.53850227 entropy T*S EENTRO = 0.04978585 eigenvalues EBANDS = -2131.37236659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05343244 eV energy without entropy = -383.10321829 energy(sigma->0) = -383.07002772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1556942E-04 (-0.6029451E-07) number of electron 184.0000022 magnetization augmentation part 6.1225491 magnetization Broyden mixing: rms(total) = 0.71451E-04 rms(broyden)= 0.71394E-04 rms(prec ) = 0.81984E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7530 8.7702 6.5184 4.2451 2.6620 2.6620 2.1707 1.5262 1.5262 1.2394 1.2394 0.2784 0.5807 0.5807 1.0362 1.0362 1.1529 1.1529 0.5063 0.7488 0.7488 0.8859 0.8859 0.9033 0.9033 0.8603 0.7567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20740.11982713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08691273 PAW double counting = 18962.06477159 -18817.56226317 entropy T*S EENTRO = 0.04978103 eigenvalues EBANDS = -2131.36670753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05344801 eV energy without entropy = -383.10322904 energy(sigma->0) = -383.07004168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1294284E-04 (-0.4588837E-07) number of electron 184.0000022 magnetization augmentation part 6.1225485 magnetization Broyden mixing: rms(total) = 0.51597E-04 rms(broyden)= 0.51425E-04 rms(prec ) = 0.59208E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7671 8.8293 6.8992 4.5347 2.8612 2.4861 1.9092 1.9092 1.6387 1.2307 1.2307 0.2784 0.5807 0.5807 1.1674 1.1674 0.9872 0.9872 0.5063 1.0190 1.0190 0.9517 0.9517 0.7487 0.7487 0.8670 0.8670 0.7557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20740.12421286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08690733 PAW double counting = 18962.13440722 -18817.63187882 entropy T*S EENTRO = 0.04977787 eigenvalues EBANDS = -2131.36234616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05346095 eV energy without entropy = -383.10323882 energy(sigma->0) = -383.07005357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5629081E-05 (-0.2422006E-07) number of electron 184.0000022 magnetization augmentation part 6.1225485 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.55217887 -Hartree energ DENC = -20740.12528567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08685650 PAW double counting = 18962.08951110 -18817.58697809 entropy T*S EENTRO = 0.04977715 eigenvalues EBANDS = -2131.36123203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05346658 eV energy without entropy = -383.10324373 energy(sigma->0) = -383.07005896 -------------------------------------------------------------------------------------------------------- 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 -57.5145 2 -57.3435 3 -57.9319 4 -57.6365 5 -57.5541 6 -58.0579 7 -92.9795 8 -93.4442 9 -92.9503 10 -92.7393 11 -92.8036 12 -93.1623 13 -93.6032 14 -93.2078 15 -92.9017 16 -92.8684 17 -79.2877 18 -79.6206 19 -80.4273 20 -80.1985 21 -79.5832 22 -79.8566 23 -80.4980 24 -80.2515 25 -71.9749 26 -72.3066 27 -72.0899 28 -72.0302 29 -72.2569 30 -72.4041 31 -41.6799 32 -41.5757 33 -43.2894 34 -41.1656 35 -41.1229 36 -41.2249 37 -41.7346 38 -41.7601 39 -41.6898 40 -44.6791 41 -44.5902 42 -39.6621 43 -39.8084 44 -39.6500 45 -39.8799 46 -39.6797 47 -39.8586 48 -43.0256 49 -42.9655 50 -42.1660 51 -42.7890 52 -41.8465 53 -41.7646 54 -43.5723 55 -41.4239 56 -41.3125 57 -41.3401 58 -41.8077 59 -41.8391 60 -41.7734 61 -44.8232 62 -44.8339 63 -39.9557 64 -39.8731 65 -39.9228 66 -39.8672 67 -39.7993 68 -39.8340 69 -42.8884 70 -42.9531 71 -43.1688 72 -43.0817 E-fermi : -5.2734 XC(G=0): -1.0325 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0644 2.00000 2 -24.9715 2.00000 3 -24.5195 2.00000 4 -24.4030 2.00000 5 -24.1687 2.00000 6 -23.9557 2.00000 7 -23.6755 2.00000 8 -23.4356 2.00000 9 -20.5767 2.00000 10 -20.5450 2.00000 11 -20.3794 2.00000 12 -20.2712 2.00000 13 -19.5987 2.00000 14 -19.4821 2.00000 15 -17.3584 2.00000 16 -17.1942 2.00000 17 -16.8663 2.00000 18 -16.6646 2.00000 19 -16.4139 2.00000 20 -16.2419 2.00000 21 -13.7420 2.00000 22 -13.5598 2.00000 23 -13.4107 2.00000 24 -13.1949 2.00000 25 -12.8147 2.00000 26 -12.8012 2.00000 27 -12.5519 2.00000 28 -12.4872 2.00000 29 -12.2939 2.00000 30 -12.0618 2.00000 31 -11.7413 2.00000 32 -11.5465 2.00000 33 -11.5415 2.00000 34 -11.3589 2.00000 35 -11.3164 2.00000 36 -10.7206 2.00000 37 -10.5913 2.00000 38 -10.5234 2.00000 39 -10.3130 2.00000 40 -10.1607 2.00000 41 -10.0181 2.00000 42 -9.9046 2.00000 43 -9.8593 2.00000 44 -9.7588 2.00000 45 -9.7351 2.00000 46 -9.6222 2.00000 47 -9.5432 2.00000 48 -9.5256 2.00000 49 -9.4802 2.00000 50 -9.3599 2.00000 51 -9.2350 2.00000 52 -9.2209 2.00000 53 -9.0693 2.00000 54 -9.0489 2.00000 55 -9.0124 2.00000 56 -8.8844 2.00000 57 -8.8316 2.00000 58 -8.6742 2.00000 59 -8.6383 2.00000 60 -8.6167 2.00000 61 -8.5185 2.00000 62 -8.4303 2.00000 63 -8.2038 2.00000 64 -8.1645 2.00000 65 -8.1267 2.00000 66 -8.0430 2.00000 67 -7.8739 2.00000 68 -7.8592 2.00000 69 -7.8137 2.00000 70 -7.7639 2.00000 71 -7.5398 2.00000 72 -7.5110 2.00000 73 -7.4689 2.00000 74 -7.3243 2.00000 75 -7.2442 2.00000 76 -7.1490 2.00000 77 -7.1244 2.00000 78 -6.9320 2.00000 79 -6.9018 2.00000 80 -6.8248 2.00000 81 -6.7930 2.00000 82 -6.6810 2.00000 83 -6.6458 2.00000 84 -6.4876 2.00000 85 -6.1456 2.00000 86 -6.0556 2.00000 87 -5.8845 2.00014 88 -5.8129 2.00092 89 -5.4855 2.06063 90 -5.4635 2.03836 91 -5.4366 1.98797 92 -5.4112 1.91199 93 -0.8258 -0.00000 94 -0.7539 -0.00000 95 -0.4126 -0.00000 96 -0.3458 -0.00000 97 -0.2253 -0.00000 98 -0.1056 -0.00000 99 -0.0558 -0.00000 100 -0.0337 -0.00000 101 0.1573 0.00000 102 0.2213 0.00000 103 0.2409 0.00000 104 0.3278 0.00000 105 0.3824 0.00000 106 0.3881 0.00000 107 0.4937 0.00000 108 0.5040 0.00000 109 0.5275 0.00000 110 0.6046 0.00000 111 0.6108 0.00000 112 0.6615 0.00000 113 0.6856 0.00000 114 0.7021 0.00000 115 0.7577 0.00000 116 0.7818 0.00000 117 0.7932 0.00000 118 0.8172 0.00000 119 0.8414 0.00000 120 0.8652 0.00000 121 0.8962 0.00000 122 0.9176 0.00000 123 0.9521 0.00000 124 1.0267 0.00000 125 1.0658 0.00000 126 1.0738 0.00000 127 1.1052 0.00000 128 1.1074 0.00000 129 1.1467 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 10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.532 17.993 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.312 0.002 -0.003 8.438 -0.003 0.005 0.003 0.004 0.002 -4.310 0.001 -0.003 8.433 -0.002 -0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426 -0.004 -0.005 8.438 -0.003 0.005 -18.646 0.005 -0.010 -0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.637 0.003 0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.623 total augmentation occupancy for first ion, spin component: 1 7.319 -3.112 0.091 0.191 -0.033 0.013 0.030 -0.005 -3.112 1.350 -0.069 -0.154 0.030 -0.007 -0.017 0.003 0.091 -0.069 1.594 -0.001 -0.007 0.138 -0.003 0.006 0.191 -0.154 -0.001 1.592 0.005 -0.003 0.132 -0.001 -0.033 0.030 -0.007 0.005 1.614 0.006 -0.001 0.126 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000 -0.005 0.003 0.006 -0.001 0.126 0.001 -0.000 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 4882.44667 4014.06036 5485.03260 610.31637 -461.07055 1266.99818 Hartree 6874.66649 6133.80918 7731.65045 538.46894 -396.34934 1244.97344 E(xc) -723.65566 -723.96497 -723.89657 0.17506 -0.32128 -0.13334 Local -13745.75023-12137.50040-15188.94560 -1146.53575 837.91859 -2516.24376 n-local -64.30046 -61.01955 -61.92487 -1.06074 0.63137 -2.71773 augment 10.77732 10.08870 9.89927 -0.21151 1.35188 0.04210 Kinetic 2744.83852 2740.23034 2723.10773 0.16009 18.46382 7.46911 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.2146055 -11.5335923 -12.3142412 1.3124379 0.6244750 0.3880118 in kB -1.4623616 -2.0532067 -2.1921776 0.2336398 0.1111688 0.0690737 external PRESSURE = -1.9025820 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 ----------------------------------------------------------------------------------------------- 0.973E+02 -.335E+02 -.107E+03 -.963E+02 0.323E+02 0.104E+03 -.935E+00 0.122E+01 0.330E+01 -.516E-04 -.257E-05 0.113E-05 0.570E+02 0.184E+03 0.241E+02 -.566E+02 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-.281E+02 -.570E+02 -.541E+02 0.292E+02 0.633E+02 0.555E+02 -.126E+01 -.669E+01 -.149E+01 -.217E-04 -.130E-03 -.509E-04 -.762E+02 0.562E+02 -.453E+02 0.817E+02 -.601E+02 0.468E+02 -.567E+01 0.398E+01 -.153E+01 -.102E-03 0.697E-04 -.602E-04 -.703E+02 0.118E+02 0.656E+02 0.757E+02 -.102E+02 -.707E+02 -.522E+01 -.152E+01 0.493E+01 0.190E-04 0.379E-04 0.159E-04 -.335E+02 0.840E+02 -.317E+02 0.353E+02 -.893E+02 0.357E+02 -.178E+01 0.546E+01 -.417E+01 0.618E-05 0.282E-04 0.355E-04 ----------------------------------------------------------------------------------------------- 0.303E+02 -.538E+02 -.343E+02 -.355E-13 0.341E-12 -.853E-13 -.303E+02 0.538E+02 0.343E+02 0.115E-02 -.942E-03 -.197E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.34158 10.55774 4.78171 0.097200 -0.053391 0.031592 7.89054 7.93686 4.07730 -0.012612 -0.098463 0.041387 3.98973 9.12821 3.31981 -0.001715 -0.018037 -0.026947 19.55689 12.79894 7.38810 0.267766 0.132835 0.053820 16.79470 11.64755 7.64918 -0.813134 -0.285083 -0.536123 17.97268 15.51920 7.37881 -0.038078 -0.034385 -0.027347 7.94374 9.79742 4.16472 0.128233 -0.021612 -0.092743 4.94662 10.71680 3.57403 -0.071372 -0.128928 0.118145 10.68375 10.81511 5.31972 -0.216413 -0.182212 -0.159118 13.25598 9.45513 5.19962 0.471649 0.481208 0.495680 11.12304 8.44684 7.18787 -0.135280 -0.084346 -0.125986 18.39252 11.52370 6.74500 -0.104997 -0.059249 -0.294546 19.41382 14.51480 6.70428 0.101815 0.191352 0.015299 19.21230 8.43650 6.64062 0.081145 0.072031 0.003102 17.24960 6.41811 5.56049 0.016925 0.202760 0.032767 17.08961 7.31722 8.49264 0.012998 -0.113386 0.177663 8.29557 10.37845 2.65798 -0.138485 0.260300 -0.162759 9.14178 10.23881 5.21441 -0.134332 0.039909 0.050121 5.66736 11.24836 2.16266 -0.196301 0.197860 -0.269670 3.88774 11.91299 4.02524 -0.421798 0.144719 0.114907 18.10029 11.68992 5.10226 0.232152 0.042813 0.472345 18.96243 10.01002 7.05481 0.063185 -0.044870 -0.055083 19.33620 14.26965 5.04741 -0.085159 -0.004753 0.086023 20.81972 15.37479 6.94393 0.042604 -0.296826 -0.387754 11.69365 9.53459 5.93808 -0.103169 -0.204650 -0.034214 10.23413 9.19448 8.46570 0.288177 0.062460 0.118158 13.68864 11.15199 5.11241 2.365718 -0.064643 -0.755371 17.83113 7.41138 6.90355 0.065002 -0.042188 -0.282928 18.14979 7.69665 9.79872 0.178399 0.330972 0.097441 18.28377 5.16140 4.98436 -0.148643 -0.158637 0.328798 5.99314 9.98511 5.65681 -0.021075 0.033298 0.063783 6.59504 11.57301 5.13572 -0.046682 -0.017014 0.014858 7.56615 10.87549 2.21762 0.206754 -0.217053 0.186204 7.72787 7.45786 5.05092 -0.036789 0.011804 0.122707 8.83699 7.54206 3.68073 0.038748 0.039871 -0.055572 7.08787 7.60960 3.40130 -0.031829 -0.033093 -0.052434 3.19779 9.26927 2.56701 0.001399 -0.041703 0.015341 3.51545 8.78790 4.25628 0.030834 0.023472 -0.061320 4.64850 8.31994 2.96815 -0.020713 -0.009420 -0.003082 5.09669 11.71447 1.52216 0.174502 -0.132976 0.173547 3.02333 11.65780 4.39675 0.282161 0.054573 -0.133375 11.18495 11.20887 3.98996 -0.041616 0.054613 -0.208989 10.66139 11.97650 6.23820 -0.024058 0.131266 0.147090 14.08849 8.52863 6.05620 -0.066820 0.113647 -0.144033 13.38362 9.02607 3.79577 -0.200278 -0.287485 -0.325624 10.18811 7.46241 6.57053 -0.013222 -0.049542 0.067981 12.32332 7.76268 7.75078 -0.046620 0.052108 0.033580 9.29456 9.52973 8.28647 -0.201115 0.014078 -0.065615 10.70640 9.82523 9.11410 -0.013686 -0.081584 -0.041897 14.66505 11.30924 4.67673 -1.756228 -0.203127 0.472396 13.77156 11.58328 6.02775 -0.107933 0.201501 0.432751 19.38253 12.80110 8.47733 0.159533 0.084720 0.015333 20.58367 12.45591 7.20736 0.244151 0.059615 0.039606 18.55083 12.47238 4.71024 -0.145359 -0.113130 0.116081 16.72686 11.51617 8.74164 0.286865 0.059925 -0.204640 16.34157 10.74433 7.17654 -0.578263 0.369650 0.320679 16.23134 12.55600 7.33631 0.078803 -0.448175 0.161602 17.94678 16.53044 6.93740 0.036280 -0.074633 0.029605 18.03505 15.63193 8.47612 0.052438 -0.011984 -0.105403 17.00116 15.04724 7.16402 0.041874 -0.028235 -0.027308 19.51906 15.03027 4.47429 0.012407 0.025498 -0.017494 20.83814 16.04543 7.62843 -0.004849 0.381238 0.383018 19.54395 8.34787 5.18377 0.010564 -0.054787 0.028825 20.39024 8.02924 7.46635 -0.068714 -0.077787 -0.056831 15.99593 5.78666 6.04722 -0.055002 -0.038142 0.062059 16.99541 7.27252 4.36448 0.035852 0.023681 0.050754 15.96001 8.28793 8.61723 0.023480 -0.028650 -0.037496 16.60076 5.91145 8.66253 0.021059 0.099601 -0.010895 18.34440 8.68309 10.00663 -0.083824 -0.369350 -0.056526 18.97273 7.12869 10.00594 -0.146771 0.062423 -0.072405 19.01330 5.37465 4.31761 0.202027 0.038590 -0.164204 18.55108 4.38398 5.59030 -0.019767 0.119134 -0.119314 ----------------------------------------------------------------------------------- total drift: -0.003746 -0.004699 0.014174 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0534665799 eV energy without entropy= -383.1032437273 energy(sigma->0) = -383.07005896 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.498 0.013 2.183 2 0.673 1.508 0.017 2.198 3 0.671 1.503 0.017 2.192 4 0.674 1.510 0.014 2.198 5 0.671 1.503 0.017 2.191 6 0.671 1.498 0.017 2.186 7 0.667 0.963 0.336 1.966 8 0.673 0.967 0.324 1.964 9 0.680 0.970 0.271 1.921 10 0.684 0.987 0.234 1.905 11 0.679 0.982 0.235 1.896 12 0.668 0.972 0.341 1.981 13 0.671 0.958 0.318 1.947 14 0.673 0.961 0.272 1.906 15 0.678 0.978 0.233 1.889 16 0.679 0.977 0.236 1.892 17 1.243 2.948 0.010 4.201 18 1.236 2.973 0.005 4.213 19 1.242 2.950 0.010 4.202 20 1.244 2.946 0.010 4.200 21 1.244 2.936 0.010 4.190 22 1.234 2.977 0.004 4.216 23 1.242 2.951 0.010 4.203 24 1.244 2.953 0.011 4.207 25 0.974 2.204 0.006 3.184 26 0.965 2.232 0.014 3.211 27 0.984 2.171 0.015 3.170 28 0.975 2.189 0.006 3.170 29 0.962 2.230 0.014 3.206 30 0.964 2.235 0.014 3.212 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.146 0.006 0.000 0.152 34 0.162 0.002 0.000 0.165 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.152 0.006 0.000 0.158 41 0.153 0.006 0.000 0.159 42 0.153 0.001 0.000 0.154 43 0.154 0.001 0.000 0.154 44 0.150 0.001 0.000 0.150 45 0.154 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.160 0.004 0.000 0.165 50 0.147 0.003 0.000 0.150 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.160 0.002 0.000 0.162 56 0.159 0.002 0.000 0.161 57 0.159 0.002 0.000 0.161 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.158 0.006 0.000 0.165 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 0.153 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.159 0.004 0.000 0.163 70 0.160 0.004 0.000 0.164 71 0.162 0.004 0.000 0.167 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.74 3.04 91.89 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 688.784 User time (sec): 607.519 System time (sec): 81.265 Elapsed time (sec): 689.468 Maximum memory used (kb): 1304936. Average memory used (kb): N/A Minor page faults: 376369 Major page faults: 0 Voluntary context switches: 12325