vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:26:47 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.335 0.582 0.608- 33 0.98 7 1.65 18 0.279 0.500 0.525- 9 1.64 7 1.65 19 0.408 0.642 0.513- 40 0.97 8 1.68 20 0.407 0.648 0.330- 41 0.97 8 1.66 21 0.615 0.312 0.495- 54 0.98 12 1.66 22 0.609 0.436 0.432- 14 1.65 12 1.65 23 0.590 0.200 0.386- 61 0.97 13 1.68 24 0.605 0.202 0.212- 62 0.97 13 1.67 25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76 26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72 27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73 28 0.637 0.562 0.488- 14 1.73 16 1.75 15 1.76 29 0.624 0.596 0.299- 69 1.02 70 1.02 16 1.72 30 0.696 0.610 0.635- 72 1.02 71 1.02 15 1.73 31 0.351 0.515 0.372- 1 1.10 32 0.326 0.592 0.400- 1 1.10 33 0.359 0.614 0.595- 17 0.98 34 0.360 0.405 0.520- 2 1.10 35 0.351 0.428 0.633- 2 1.10 36 0.399 0.457 0.577- 2 1.10 37 0.487 0.567 0.411- 3 1.10 38 0.454 0.509 0.350- 3 1.10 39 0.456 0.505 0.469- 3 1.10 40 0.433 0.671 0.523- 19 0.97 41 0.435 0.657 0.301- 20 0.97 42 0.221 0.551 0.634- 9 1.49 43 0.201 0.532 0.478- 9 1.49 44 0.158 0.351 0.687- 10 1.49 45 0.194 0.447 0.761- 10 1.49 46 0.269 0.335 0.548- 11 1.49 47 0.190 0.304 0.543- 11 1.49 48 0.250 0.393 0.381- 26 1.02 49 0.195 0.380 0.375- 26 1.02 50 0.123 0.519 0.695- 27 1.02 51 0.101 0.465 0.622- 27 1.02 52 0.571 0.359 0.264- 4 1.10 53 0.626 0.333 0.290- 4 1.10 54 0.613 0.265 0.477- 21 0.98 55 0.508 0.403 0.419- 5 1.10 56 0.526 0.391 0.531- 5 1.10 57 0.510 0.321 0.466- 5 1.10 58 0.505 0.175 0.264- 6 1.10 59 0.505 0.252 0.205- 6 1.10 60 0.494 0.251 0.321- 6 1.10 61 0.593 0.152 0.384- 23 0.97 62 0.591 0.198 0.153- 24 0.97 63 0.674 0.452 0.541- 14 1.49 64 0.684 0.481 0.384- 14 1.49 65 0.616 0.652 0.605- 15 1.49 66 0.627 0.537 0.660- 15 1.49 67 0.563 0.615 0.416- 16 1.50 68 0.630 0.685 0.427- 16 1.49 69 0.608 0.558 0.269- 29 1.02 70 0.656 0.600 0.275- 29 1.02 71 0.718 0.572 0.652- 30 1.02 72 0.713 0.649 0.607- 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) 0.351088900 0.555079020 0.421933850 0.363683940 0.446060350 0.568374670 0.455407220 0.539637610 0.411448360 0.590856900 0.327616450 0.309992670 0.526824310 0.369875430 0.463582920 0.514027820 0.227836520 0.268430550 0.332022160 0.522022490 0.532982080 0.406311390 0.597228940 0.417732310 0.226795030 0.505643650 0.555566910 0.171144720 0.422700680 0.678931960 0.222766350 0.356954210 0.522964410 0.586083230 0.361084490 0.426992080 0.574921110 0.238568450 0.292006100 0.652459510 0.481006850 0.460664290 0.643368990 0.589737370 0.598036630 0.612997210 0.615727290 0.408612380 0.335342790 0.582260050 0.608259140 0.279102790 0.500003890 0.524978090 0.407926740 0.641650990 0.512806450 0.406648190 0.648168820 0.329990260 0.614691060 0.311994840 0.495033490 0.608746390 0.436092470 0.432026770 0.590149850 0.199870160 0.386301580 0.604698280 0.201721490 0.212084250 0.207149590 0.426962650 0.587002370 0.223978070 0.369229790 0.409346600 0.123604170 0.470969480 0.671828690 0.636969970 0.562078250 0.487704100 0.624141250 0.596317710 0.299116830 0.696265950 0.609651260 0.634575950 0.350660050 0.514644260 0.371901950 0.326144180 0.592202510 0.399894480 0.359095540 0.614446600 0.595105120 0.360367790 0.405063020 0.519884170 0.351037000 0.428000190 0.632893070 0.399392800 0.457090810 0.576626040 0.487192510 0.567284680 0.410688410 0.453995510 0.509038590 0.350477220 0.456381030 0.505463030 0.468876050 0.433162980 0.671008760 0.523061570 0.434991450 0.656860270 0.301114820 0.221039360 0.551346520 0.633561980 0.201301880 0.532279170 0.477845120 0.158285470 0.350982000 0.687129940 0.194212270 0.447084660 0.760774910 0.268695160 0.335290760 0.547920070 0.189634080 0.303558060 0.543372020 0.250397060 0.393328640 0.381490680 0.195497920 0.380053100 0.375462720 0.123452440 0.518603080 0.695450640 0.100965360 0.465035460 0.622008000 0.571450420 0.359401060 0.264038240 0.626192620 0.332747410 0.290409410 0.613180010 0.264882540 0.477461760 0.507727230 0.402870460 0.419003300 0.525592260 0.391331620 0.531109170 0.510020290 0.320981870 0.465896220 0.504747850 0.174710410 0.263829630 0.504716910 0.252001120 0.205103240 0.493621870 0.250692180 0.321238860 0.592972220 0.151548320 0.383982180 0.591434400 0.197532120 0.153443400 0.674493490 0.452241330 0.541320950 0.684135330 0.480610350 0.383964440 0.615910420 0.651847130 0.604608650 0.627065220 0.536696320 0.659719840 0.563277200 0.615028310 0.416322420 0.630033530 0.684541870 0.426607770 0.607649350 0.558028950 0.268920780 0.655777640 0.599990710 0.274773880 0.717569410 0.572408080 0.652213010 0.713188610 0.648618320 0.607273450 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) 0.35108890 0.55507902 0.42193385 0.36368394 0.44606035 0.56837467 0.45540722 0.53963761 0.41144836 0.59085690 0.32761645 0.30999267 0.52682431 0.36987543 0.46358292 0.51402782 0.22783652 0.26843055 0.33202216 0.52202249 0.53298208 0.40631139 0.59722894 0.41773231 0.22679503 0.50564365 0.55556691 0.17114472 0.42270068 0.67893196 0.22276635 0.35695421 0.52296441 0.58608323 0.36108449 0.42699208 0.57492111 0.23856845 0.29200610 0.65245951 0.48100685 0.46066429 0.64336899 0.58973737 0.59803663 0.61299721 0.61572729 0.40861238 0.33534279 0.58226005 0.60825914 0.27910279 0.50000389 0.52497809 0.40792674 0.64165099 0.51280645 0.40664819 0.64816882 0.32999026 0.61469106 0.31199484 0.49503349 0.60874639 0.43609247 0.43202677 0.59014985 0.19987016 0.38630158 0.60469828 0.20172149 0.21208425 0.20714959 0.42696265 0.58700237 0.22397807 0.36922979 0.40934660 0.12360417 0.47096948 0.67182869 0.63696997 0.56207825 0.48770410 0.62414125 0.59631771 0.29911683 0.69626595 0.60965126 0.63457595 0.35066005 0.51464426 0.37190195 0.32614418 0.59220251 0.39989448 0.35909554 0.61444660 0.59510512 0.36036779 0.40506302 0.51988417 0.35103700 0.42800019 0.63289307 0.39939280 0.45709081 0.57662604 0.48719251 0.56728468 0.41068841 0.45399551 0.50903859 0.35047722 0.45638103 0.50546303 0.46887605 0.43316298 0.67100876 0.52306157 0.43499145 0.65686027 0.30111482 0.22103936 0.55134652 0.63356198 0.20130188 0.53227917 0.47784512 0.15828547 0.35098200 0.68712994 0.19421227 0.44708466 0.76077491 0.26869516 0.33529076 0.54792007 0.18963408 0.30355806 0.54337202 0.25039706 0.39332864 0.38149068 0.19549792 0.38005310 0.37546272 0.12345244 0.51860308 0.69545064 0.10096536 0.46503546 0.62200800 0.57145042 0.35940106 0.26403824 0.62619262 0.33274741 0.29040941 0.61318001 0.26488254 0.47746176 0.50772723 0.40287046 0.41900330 0.52559226 0.39133162 0.53110917 0.51002029 0.32098187 0.46589622 0.50474785 0.17471041 0.26382963 0.50471691 0.25200112 0.20510324 0.49362187 0.25069218 0.32123886 0.59297222 0.15154832 0.38398218 0.59143440 0.19753212 0.15344340 0.67449349 0.45224133 0.54132095 0.68413533 0.48061035 0.38396444 0.61591042 0.65184713 0.60460865 0.62706522 0.53669632 0.65971984 0.56327720 0.61502831 0.41632242 0.63003353 0.68454187 0.42660777 0.60764935 0.55802895 0.26892078 0.65577764 0.59999071 0.27477388 0.71756941 0.57240808 0.65221301 0.71318861 0.64861832 0.60727345 position of ions in cartesian coordinates (Angst): 10.53266700 11.10158040 6.32900775 10.91051820 8.92120700 8.52562005 13.66221660 10.79275220 6.17172540 17.72570700 6.55232900 4.64989005 15.80472930 7.39750860 6.95374380 15.42083460 4.55673040 4.02645825 9.96066480 10.44044980 7.99473120 12.18934170 11.94457880 6.26598465 6.80385090 10.11287300 8.33350365 5.13434160 8.45401360 10.18397940 6.68299050 7.13908420 7.84446615 17.58249690 7.22168980 6.40488120 17.24763330 4.77136900 4.38009150 19.57378530 9.62013700 6.90996435 19.30106970 11.79474740 8.97054945 18.38991630 12.31454580 6.12918570 10.06028370 11.64520100 9.12388710 8.37308370 10.00007780 7.87467135 12.23780220 12.83301980 7.69209675 12.19944570 12.96337640 4.94985390 18.44073180 6.23989680 7.42550235 18.26239170 8.72184940 6.48040155 17.70449550 3.99740320 5.79452370 18.14094840 4.03442980 3.18126375 6.21448770 8.53925300 8.80503555 6.71934210 7.38459580 6.14019900 3.70812510 9.41938960 10.07743035 19.10909910 11.24156500 7.31556150 18.72423750 11.92635420 4.48675245 20.88797850 12.19302520 9.51863925 10.51980150 10.29288520 5.57852925 9.78432540 11.84405020 5.99841720 10.77286620 12.28893200 8.92657680 10.81103370 8.10126040 7.79826255 10.53111000 8.56000380 9.49339605 11.98178400 9.14181620 8.64939060 14.61577530 11.34569360 6.16032615 13.61986530 10.18077180 5.25715830 13.69143090 10.10926060 7.03314075 12.99488940 13.42017520 7.84592355 13.04974350 13.13720540 4.51672230 6.63118080 11.02693040 9.50342970 6.03905640 10.64558340 7.16767680 4.74856410 7.01964000 10.30694910 5.82636810 8.94169320 11.41162365 8.06085480 6.70581520 8.21880105 5.68902240 6.07116120 8.15058030 7.51191180 7.86657280 5.72236020 5.86493760 7.60106200 5.63194080 3.70357320 10.37206160 10.43175960 3.02896080 9.30070920 9.33012000 17.14351260 7.18802120 3.96057360 18.78577860 6.65494820 4.35614115 18.39540030 5.29765080 7.16192640 15.23181690 8.05740920 6.28504950 15.76776780 7.82663240 7.96663755 15.30060870 6.41963740 6.98844330 15.14243550 3.49420820 3.95744445 15.14150730 5.04002240 3.07654860 14.80865610 5.01384360 4.81858290 17.78916660 3.03096640 5.75973270 17.74303200 3.95064240 2.30165100 20.23480470 9.04482660 8.11981425 20.52405990 9.61220700 5.75946660 18.47731260 13.03694260 9.06912975 18.81195660 10.73392640 9.89579760 16.89831600 12.30056620 6.24483630 18.90100590 13.69083740 6.39911655 18.22948050 11.16057900 4.03381170 19.67332920 11.99981420 4.12160820 21.52708230 11.44816160 9.78319515 21.39565830 12.97236640 9.10910175 -------------------------------------------------------------------------------------------------------- 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 1508479. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8001. 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 2405 Maximum index for augmentation-charges 4252 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1617878E+04 (-0.4227182E+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 = 14450.56032307 -Hartree energ DENC = -19969.11655063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63650694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02994924 eigenvalues EBANDS = -933.02226912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1617.87801321 eV energy without entropy = 1617.90796245 energy(sigma->0) = 1617.88799629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1321090E+04 (-0.1243785E+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 = 14450.56032307 -Hartree energ DENC = -19969.11655063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63650694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04668109 eigenvalues EBANDS = -2254.18847832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 296.78843433 eV energy without entropy = 296.74175324 energy(sigma->0) = 296.77287397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6547830E+03 (-0.6510706E+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 = 14450.56032307 -Hartree energ DENC = -19969.11655063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63650694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01925129 eigenvalues EBANDS = -2908.94404754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.99456468 eV energy without entropy = -358.01381597 energy(sigma->0) = -358.00098178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7548502E+02 (-0.7517104E+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 = 14450.56032307 -Hartree energ DENC = -19969.11655063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63650694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03027388 eigenvalues EBANDS = -2984.44008699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.47958154 eV energy without entropy = -433.50985542 energy(sigma->0) = -433.48967284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1712654E+01 (-0.1709945E+01) number of electron 183.9999978 magnetization augmentation part 8.2936280 magnetization Broyden mixing: rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01 rms(prec ) = 0.44256E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -19969.11655063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.63650694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03052833 eigenvalues EBANDS = -2986.15299522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.19223532 eV energy without entropy = -435.22276365 energy(sigma->0) = -435.20241143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4606535E+02 (-0.1503552E+02) number of electron 183.9999982 magnetization augmentation part 6.3960821 magnetization Broyden mixing: rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01 rms(prec ) = 0.21202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20395.88159306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.98186157 PAW double counting = 10126.95249732 -9981.46851253 entropy T*S EENTRO = 0.04211558 eigenvalues EBANDS = -2533.55528191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.12688436 eV energy without entropy = -389.16899994 energy(sigma->0) = -389.14092289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3519794E+01 (-0.1241273E+01) number of electron 183.9999981 magnetization augmentation part 6.1015588 magnetization Broyden mixing: rms(total) = 0.10411E+01 rms(broyden)= 0.10408E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20536.04161063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.20348063 PAW double counting = 15031.91251066 -14887.14835161 entropy T*S EENTRO = 0.04239260 eigenvalues EBANDS = -2397.37754083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60709050 eV energy without entropy = -385.64948310 energy(sigma->0) = -385.62122137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1452181E+01 (-0.2216998E+00) number of electron 183.9999980 magnetization augmentation part 6.1980045 magnetization Broyden mixing: rms(total) = 0.42983E+00 rms(broyden)= 0.42976E+00 rms(prec ) = 0.44916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 2.2693 1.0755 1.0755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20607.05396908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.21192999 PAW double counting = 17258.45755264 -17113.90282818 entropy T*S EENTRO = 0.03203342 eigenvalues EBANDS = -2328.70165657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15490913 eV energy without entropy = -384.18694255 energy(sigma->0) = -384.16558693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5506990E+00 (-0.1266037E+00) number of electron 183.9999980 magnetization augmentation part 6.1693163 magnetization Broyden mixing: rms(total) = 0.10612E+00 rms(broyden)= 0.10599E+00 rms(prec ) = 0.12487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 2.3075 1.0747 0.9793 0.9793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20686.82322945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.38992209 PAW double counting = 18923.30061449 -18779.04699486 entropy T*S EENTRO = 0.01310039 eigenvalues EBANDS = -2252.23965150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60421017 eV energy without entropy = -383.61731056 energy(sigma->0) = -383.60857696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5838242E-01 (-0.1097352E-01) number of electron 183.9999980 magnetization augmentation part 6.1567015 magnetization Broyden mixing: rms(total) = 0.77482E-01 rms(broyden)= 0.77453E-01 rms(prec ) = 0.93669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 2.2181 1.4547 1.0920 1.0920 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20704.97022363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93465909 PAW double counting = 19010.84153152 -18866.55686450 entropy T*S EENTRO = 0.02021480 eigenvalues EBANDS = -2234.61717370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54582775 eV energy without entropy = -383.56604255 energy(sigma->0) = -383.55256601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3684412E-01 (-0.7290560E-02) number of electron 183.9999980 magnetization augmentation part 6.1583717 magnetization Broyden mixing: rms(total) = 0.52348E-01 rms(broyden)= 0.52267E-01 rms(prec ) = 0.67237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 2.1552 1.6881 1.1862 1.1862 0.8305 0.9119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20722.10761158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23278666 PAW double counting = 18988.12716750 -18843.75656870 entropy T*S EENTRO = 0.04146508 eigenvalues EBANDS = -2217.84825126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50898363 eV energy without entropy = -383.55044871 energy(sigma->0) = -383.52280533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1257452E-01 (-0.4474834E-02) number of electron 183.9999979 magnetization augmentation part 6.1541714 magnetization Broyden mixing: rms(total) = 0.67496E-01 rms(broyden)= 0.67330E-01 rms(prec ) = 0.78338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 2.0358 2.0358 1.0265 1.0265 1.0012 1.0012 0.4505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20735.10198787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50302554 PAW double counting = 18988.73622399 -18844.33862936 entropy T*S EENTRO = 0.03826549 eigenvalues EBANDS = -2205.13533555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49640911 eV energy without entropy = -383.53467460 energy(sigma->0) = -383.50916427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5789548E-02 (-0.4431837E-02) number of electron 183.9999980 magnetization augmentation part 6.1522771 magnetization Broyden mixing: rms(total) = 0.34873E-01 rms(broyden)= 0.34607E-01 rms(prec ) = 0.46828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2723 2.3900 2.3900 1.1445 1.1445 0.9031 0.9257 0.9257 0.3550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20740.63891254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60674546 PAW double counting = 18987.82677481 -18843.41770162 entropy T*S EENTRO = 0.04151640 eigenvalues EBANDS = -2199.71107074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49061956 eV energy without entropy = -383.53213596 energy(sigma->0) = -383.50445836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1126312E-02 (-0.2565570E-02) number of electron 183.9999979 magnetization augmentation part 6.1515265 magnetization Broyden mixing: rms(total) = 0.46325E-01 rms(broyden)= 0.46169E-01 rms(prec ) = 0.54459E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 2.7418 2.7418 1.0915 1.0915 1.0584 1.0584 0.8789 0.8789 0.3072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20753.67538682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80420026 PAW double counting = 18972.10402084 -18827.65827640 entropy T*S EENTRO = 0.03846102 eigenvalues EBANDS = -2186.90454081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48949325 eV energy without entropy = -383.52795427 energy(sigma->0) = -383.50231359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1711830E-02 (-0.8960332E-03) number of electron 183.9999980 magnetization augmentation part 6.1503514 magnetization Broyden mixing: rms(total) = 0.24899E-01 rms(broyden)= 0.24762E-01 rms(prec ) = 0.30330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 3.0066 2.6035 1.0932 1.0932 1.1131 1.1131 1.0239 0.6710 0.4253 0.3182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20765.04961333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97214727 PAW double counting = 18952.22640021 -18807.76113875 entropy T*S EENTRO = 0.03970869 eigenvalues EBANDS = -2175.72073784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49120508 eV energy without entropy = -383.53091377 energy(sigma->0) = -383.50444131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.4389047E-02 (-0.1020779E-02) number of electron 183.9999980 magnetization augmentation part 6.1494750 magnetization Broyden mixing: rms(total) = 0.18076E-01 rms(broyden)= 0.17997E-01 rms(prec ) = 0.23084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2600 3.4031 2.4870 1.2196 1.2196 1.0330 1.0330 1.0141 1.0141 0.7698 0.3595 0.3068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20768.32441406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00765747 PAW double counting = 18948.97989191 -18804.51282500 entropy T*S EENTRO = 0.03883293 eigenvalues EBANDS = -2172.48676605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49559413 eV energy without entropy = -383.53442706 energy(sigma->0) = -383.50853844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.9460247E-02 (-0.2139601E-03) number of electron 183.9999980 magnetization augmentation part 6.1488727 magnetization Broyden mixing: rms(total) = 0.10045E-01 rms(broyden)= 0.10028E-01 rms(prec ) = 0.14064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 3.7039 2.4924 1.4764 1.4764 1.1554 1.1554 0.9811 0.9811 1.0890 0.7322 0.3100 0.3625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20774.24458333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06546714 PAW double counting = 18942.79895601 -18798.32881947 entropy T*S EENTRO = 0.03909460 eigenvalues EBANDS = -2166.63719799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50505437 eV energy without entropy = -383.54414897 energy(sigma->0) = -383.51808591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1369974E-01 (-0.3304886E-03) number of electron 183.9999980 magnetization augmentation part 6.1486938 magnetization Broyden mixing: rms(total) = 0.15829E-01 rms(broyden)= 0.15804E-01 rms(prec ) = 0.18428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4308 4.9222 2.4716 2.3052 1.1581 1.1581 1.1537 1.1537 0.9721 0.9721 0.9382 0.7208 0.3667 0.3084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20780.17458903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09385181 PAW double counting = 18934.31481001 -18789.84208970 entropy T*S EENTRO = 0.03866774 eigenvalues EBANDS = -2160.75143361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51875411 eV energy without entropy = -383.55742185 energy(sigma->0) = -383.53164336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7998350E-02 (-0.2390176E-03) number of electron 183.9999980 magnetization augmentation part 6.1486044 magnetization Broyden mixing: rms(total) = 0.69457E-02 rms(broyden)= 0.68197E-02 rms(prec ) = 0.81141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 5.5777 2.6917 2.3819 1.2487 1.2487 1.1194 1.1145 1.1145 0.9679 0.9679 0.7729 0.7729 0.3665 0.3083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20784.63467629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11886591 PAW double counting = 18928.04080970 -18783.56624615 entropy T*S EENTRO = 0.03976716 eigenvalues EBANDS = -2156.32730146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52675246 eV energy without entropy = -383.56651962 energy(sigma->0) = -383.54000818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5645316E-02 (-0.6077365E-04) number of electron 183.9999980 magnetization augmentation part 6.1485192 magnetization Broyden mixing: rms(total) = 0.72833E-02 rms(broyden)= 0.72756E-02 rms(prec ) = 0.82383E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4856 5.9442 2.7596 2.4836 1.2932 1.2932 1.0502 1.0502 1.1127 1.0373 1.0373 0.9205 0.9205 0.7076 0.3664 0.3083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20786.04865248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11859334 PAW double counting = 18929.15301328 -18784.67837495 entropy T*S EENTRO = 0.03983950 eigenvalues EBANDS = -2154.91884512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53239778 eV energy without entropy = -383.57223727 energy(sigma->0) = -383.54567761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4974818E-02 (-0.4360911E-04) number of electron 183.9999980 magnetization augmentation part 6.1484833 magnetization Broyden mixing: rms(total) = 0.21642E-02 rms(broyden)= 0.21257E-02 rms(prec ) = 0.27854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 6.6271 3.1085 2.4414 1.5237 1.5237 1.1169 1.1169 1.1700 0.9868 0.9868 0.9644 0.9644 0.8037 0.8037 0.3083 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20786.75839079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11345537 PAW double counting = 18934.05080325 -18789.57612885 entropy T*S EENTRO = 0.03944948 eigenvalues EBANDS = -2154.20858972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53737259 eV energy without entropy = -383.57682208 energy(sigma->0) = -383.55052242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4097042E-02 (-0.2356132E-04) number of electron 183.9999980 magnetization augmentation part 6.1484528 magnetization Broyden mixing: rms(total) = 0.22738E-02 rms(broyden)= 0.22686E-02 rms(prec ) = 0.26054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6079 7.3581 3.4793 2.2739 2.2739 1.2311 1.2311 1.2145 1.2145 0.9942 0.9942 0.9385 0.9385 0.8801 0.8801 0.7572 0.3083 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20787.31639327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10700860 PAW double counting = 18936.89238945 -18792.41700590 entropy T*S EENTRO = 0.03939976 eigenvalues EBANDS = -2153.64889694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54146964 eV energy without entropy = -383.58086939 energy(sigma->0) = -383.55460289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1939339E-02 (-0.7983183E-05) number of electron 183.9999980 magnetization augmentation part 6.1484398 magnetization Broyden mixing: rms(total) = 0.15746E-02 rms(broyden)= 0.15741E-02 rms(prec ) = 0.18077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6461 7.6325 3.7281 2.4078 2.4078 1.4508 1.4508 1.0824 1.0824 1.1416 1.1416 0.9716 0.9716 0.9631 0.8927 0.8927 0.7381 0.3083 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20787.52914718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10284869 PAW double counting = 18937.05721667 -18792.58122423 entropy T*S EENTRO = 0.03942558 eigenvalues EBANDS = -2153.43455717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54340897 eV energy without entropy = -383.58283455 energy(sigma->0) = -383.55655083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1182297E-02 (-0.8024006E-05) number of electron 183.9999980 magnetization augmentation part 6.1483425 magnetization Broyden mixing: rms(total) = 0.11096E-02 rms(broyden)= 0.11033E-02 rms(prec ) = 0.12347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6656 7.7608 4.1522 2.3865 2.3865 1.8878 1.2731 1.2731 1.0468 1.0468 1.2331 1.1220 0.9443 0.9443 0.9559 0.9559 0.8491 0.7536 0.3083 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20787.59151678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10122623 PAW double counting = 18936.42854036 -18791.95257601 entropy T*S EENTRO = 0.03951550 eigenvalues EBANDS = -2153.37180924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54459127 eV energy without entropy = -383.58410677 energy(sigma->0) = -383.55776310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5602415E-03 (-0.2011090E-05) number of electron 183.9999980 magnetization augmentation part 6.1483364 magnetization Broyden mixing: rms(total) = 0.63928E-03 rms(broyden)= 0.63854E-03 rms(prec ) = 0.72763E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7189 8.3172 4.7620 2.5786 2.5786 1.6790 1.6790 1.0753 1.0753 1.3067 1.1289 1.1289 0.9628 0.9628 0.9988 0.9988 0.8624 0.8624 0.7462 0.3663 0.3083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20787.60017614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09979137 PAW double counting = 18936.09033668 -18791.61467667 entropy T*S EENTRO = 0.03946334 eigenvalues EBANDS = -2153.36191877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54515151 eV energy without entropy = -383.58461485 energy(sigma->0) = -383.55830596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.2905952E-03 (-0.1933986E-05) number of electron 183.9999980 magnetization augmentation part 6.1483514 magnetization Broyden mixing: rms(total) = 0.54146E-03 rms(broyden)= 0.54007E-03 rms(prec ) = 0.61614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7050 8.3659 4.8850 2.6037 2.6037 1.7903 1.7903 1.0809 1.0809 1.3013 1.1152 1.1152 0.9440 0.9440 1.0551 1.0551 0.9050 0.9050 0.8433 0.7461 0.3083 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20787.62542921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09957348 PAW double counting = 18936.13813147 -18791.66242622 entropy T*S EENTRO = 0.03945128 eigenvalues EBANDS = -2153.33677158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54544211 eV energy without entropy = -383.58489339 energy(sigma->0) = -383.55859253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1006054E-03 (-0.3254625E-06) number of electron 183.9999980 magnetization augmentation part 6.1483413 magnetization Broyden mixing: rms(total) = 0.18163E-03 rms(broyden)= 0.17989E-03 rms(prec ) = 0.23639E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7229 8.5467 5.1935 2.6576 2.6576 1.8211 1.8211 1.0982 1.0982 1.2605 1.2605 1.2595 1.2595 0.9489 0.9489 0.9822 0.9822 0.9618 0.8637 0.8637 0.7443 0.3083 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20787.63411657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09980209 PAW double counting = 18936.01916379 -18791.54345489 entropy T*S EENTRO = 0.03947644 eigenvalues EBANDS = -2153.32844224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54554271 eV energy without entropy = -383.58501915 energy(sigma->0) = -383.55870153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.9686615E-04 (-0.3297890E-06) number of electron 183.9999980 magnetization augmentation part 6.1483368 magnetization Broyden mixing: rms(total) = 0.23035E-03 rms(broyden)= 0.22955E-03 rms(prec ) = 0.26225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7527 8.6656 5.5191 2.9742 2.3015 2.0520 1.8376 1.8376 1.0765 1.0765 1.1515 1.1515 1.2997 1.2997 0.9511 0.9511 1.0209 1.0209 0.9282 0.8884 0.8884 0.7451 0.3083 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20787.63176015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09962152 PAW double counting = 18935.84663271 -18791.37093628 entropy T*S EENTRO = 0.03948360 eigenvalues EBANDS = -2153.33070964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54563958 eV energy without entropy = -383.58512318 energy(sigma->0) = -383.55880078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.6255079E-04 (-0.1809594E-06) number of electron 183.9999980 magnetization augmentation part 6.1483387 magnetization Broyden mixing: rms(total) = 0.28330E-03 rms(broyden)= 0.28294E-03 rms(prec ) = 0.31879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8107 8.8430 6.0472 3.6995 2.6618 2.4912 1.6362 1.6362 1.1133 1.1133 1.1991 1.1991 1.3407 1.3407 0.9506 0.9506 1.1067 1.0403 1.0403 0.8881 0.8881 0.8509 0.7459 0.3083 0.3663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20787.63331886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09972651 PAW double counting = 18935.94655915 -18791.47086715 entropy T*S EENTRO = 0.03948823 eigenvalues EBANDS = -2153.32931867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54570213 eV energy without entropy = -383.58519036 energy(sigma->0) = -383.55886487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3767169E-04 (-0.2247194E-06) number of electron 183.9999980 magnetization augmentation part 6.1483432 magnetization Broyden mixing: rms(total) = 0.13256E-03 rms(broyden)= 0.13085E-03 rms(prec ) = 0.14018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7893 8.8609 6.1641 3.8513 2.6306 2.4630 1.6128 1.5357 1.5357 1.2407 1.2407 1.0984 1.0984 1.2433 1.2433 0.3083 0.3663 0.9564 0.9564 1.0341 1.0341 0.8640 0.8640 0.8923 0.8923 0.7452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20787.63446999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09966798 PAW double counting = 18935.94570309 -18791.47002039 entropy T*S EENTRO = 0.03946586 eigenvalues EBANDS = -2153.32811503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54573980 eV energy without entropy = -383.58520567 energy(sigma->0) = -383.55889509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6499615E-05 (-0.5056693E-07) number of electron 183.9999980 magnetization augmentation part 6.1483432 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14450.56032307 -Hartree energ DENC = -20787.63374809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09963901 PAW double counting = 18935.90528461 -18791.42960034 entropy T*S EENTRO = 0.03946626 eigenvalues EBANDS = -2153.32881642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54574630 eV energy without entropy = -383.58521256 energy(sigma->0) = -383.55890172 -------------------------------------------------------------------------------------------------------- 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 -57.6067 2 -57.5249 3 -57.9210 4 -57.7051 5 -57.6298 6 -58.0368 7 -93.1744 8 -93.4785 9 -93.2754 10 -92.9930 11 -92.9464 12 -93.2434 13 -93.6035 14 -93.2848 15 -93.0235 16 -93.1599 17 -79.4793 18 -79.9112 19 -80.4112 20 -80.1678 21 -79.5627 22 -79.9208 23 -80.5174 24 -80.2951 25 -72.1556 26 -72.3375 27 -72.4824 28 -72.1464 29 -72.6447 30 -72.3763 31 -41.7098 32 -41.6311 33 -43.5336 34 -41.3363 35 -41.2831 36 -41.3681 37 -41.7134 38 -41.7378 39 -41.6857 40 -44.7635 41 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0.218E-04 -.382E-04 0.259E+02 -.316E+02 0.118E+01 -.289E+02 0.315E+02 -.941E+00 0.300E+01 0.160E-01 -.244E+00 0.276E-04 -.654E-05 0.837E-05 -.227E+02 -.637E+02 0.697E+00 0.238E+02 0.665E+02 -.165E+00 -.103E+01 -.285E+01 -.542E+00 -.119E-04 -.583E-04 0.148E-04 0.205E+02 0.337E+02 0.655E+02 -.241E+02 -.390E+02 -.688E+02 0.355E+01 0.533E+01 0.325E+01 -.166E-04 0.191E-04 0.213E-04 -.885E+02 -.243E+02 0.531E+02 0.950E+02 0.249E+02 -.557E+02 -.663E+01 -.600E+00 0.262E+01 -.403E-04 -.480E-05 0.419E-04 -.777E+02 0.422E+02 -.377E+02 0.822E+02 -.475E+02 0.397E+02 -.451E+01 0.526E+01 -.199E+01 -.185E-03 0.148E-03 -.921E-04 -.668E+02 -.725E+02 0.139E+02 0.704E+02 0.781E+02 -.168E+02 -.358E+01 -.558E+01 0.281E+01 -.161E-03 -.196E-03 0.613E-04 ----------------------------------------------------------------------------------------------- -.429E+02 0.220E+02 0.925E+02 0.000E+00 0.426E-13 -.103E-12 0.429E+02 -.220E+02 -.925E+02 0.308E-02 0.299E-03 0.423E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.53267 11.10158 6.32901 0.005905 -0.002399 0.001560 10.91052 8.92121 8.52562 0.003446 -0.000660 -0.001012 13.66222 10.79275 6.17173 0.007315 0.001033 -0.001400 17.72571 6.55233 4.64989 0.006538 0.012044 -0.000443 15.80473 7.39751 6.95374 0.006276 0.004071 -0.000591 15.42083 4.55673 4.02646 0.005931 0.000560 0.001571 9.96066 10.44045 7.99473 -0.033253 -0.015291 -0.003885 12.18934 11.94458 6.26598 -0.011331 -0.001696 0.004730 6.80385 10.11287 8.33350 -0.037820 -0.003274 0.008675 5.13434 8.45401 10.18398 0.001905 0.001390 -0.011873 6.68299 7.13908 7.84447 -0.010407 0.009332 -0.001528 17.58250 7.22169 6.40488 -0.010949 -0.028742 0.007729 17.24763 4.77137 4.38009 0.001690 -0.011285 -0.000255 19.57379 9.62014 6.90996 0.001084 -0.027727 0.019152 19.30107 11.79475 8.97055 0.106439 0.037692 0.074262 18.38992 12.31455 6.12919 -0.016247 0.000327 0.107040 10.06028 11.64520 9.12389 0.009522 0.007857 0.001597 8.37308 10.00008 7.87467 0.060178 0.007534 -0.008776 12.23780 12.83302 7.69210 0.006261 0.005509 0.002560 12.19945 12.96338 4.94985 0.012634 0.007984 -0.007667 18.44073 6.23990 7.42550 -0.003493 0.009143 -0.002772 18.26239 8.72185 6.48040 0.018675 0.030667 0.004538 17.70450 3.99740 5.79452 0.000588 0.002992 -0.006733 18.14095 4.03443 3.18126 0.004393 0.010662 0.010463 6.21449 8.53925 8.80504 0.000482 -0.002323 -0.004219 6.71934 7.38460 6.14020 0.005341 -0.004578 0.003333 3.70813 9.41939 10.07743 0.004106 0.001249 0.009303 19.10910 11.24156 7.31556 -0.028671 0.004340 -0.070616 18.72424 11.92635 4.48675 0.083240 -0.048212 -0.104873 20.88798 12.19303 9.51864 -0.140767 -0.023268 0.001015 10.51980 10.29289 5.57853 -0.000046 -0.000783 0.000726 9.78433 11.84405 5.99842 -0.003197 0.000316 0.000564 10.77287 12.28893 8.92658 -0.007627 -0.006762 0.002202 10.81103 8.10126 7.79826 -0.001466 -0.003507 0.000355 10.53111 8.56000 9.49340 -0.001563 -0.001341 0.002028 11.98178 9.14182 8.64939 -0.000401 -0.001560 0.000274 14.61578 11.34569 6.16033 -0.004925 0.000534 0.001305 13.61987 10.18077 5.25716 -0.001098 0.002385 0.001600 13.69143 10.10926 7.03314 -0.001536 0.001795 0.000468 12.99489 13.42018 7.84592 -0.009311 -0.000807 -0.001212 13.04974 13.13721 4.51672 -0.013411 -0.002973 0.004384 6.63118 11.02693 9.50343 0.001021 -0.001518 -0.005221 6.03906 10.64558 7.16768 0.003189 -0.000327 0.000677 4.74856 7.01964 10.30695 0.002628 0.001924 0.004615 5.82637 8.94169 11.41162 0.002737 0.004626 0.000711 8.06085 6.70582 8.21880 -0.000594 -0.000259 -0.004323 5.68902 6.07116 8.15058 0.001283 -0.000296 -0.001171 7.51191 7.86657 5.72236 -0.001964 -0.000404 -0.001346 5.86494 7.60106 5.63194 -0.006566 0.002479 -0.003580 3.70357 10.37206 10.43176 0.002521 0.001798 -0.000906 3.02896 9.30071 9.33012 -0.003309 -0.001778 -0.003038 17.14351 7.18802 3.96057 0.001060 0.000452 0.002367 18.78578 6.65495 4.35614 -0.003790 -0.000408 0.001808 18.39540 5.29765 7.16193 -0.000404 -0.006781 -0.003019 15.23182 8.05741 6.28505 0.001028 0.001942 -0.000605 15.76777 7.82663 7.96664 -0.001345 -0.000729 -0.000954 15.30061 6.41964 6.98844 -0.002869 -0.001119 -0.001319 15.14244 3.49421 3.95744 0.003657 -0.004936 0.000427 15.14151 5.04002 3.07655 -0.003747 -0.002800 0.000646 14.80866 5.01384 4.81858 0.001629 -0.004494 0.002267 17.78917 3.03097 5.75973 0.006675 0.001749 -0.004084 17.74303 3.95064 2.30165 -0.002258 0.000149 -0.009719 20.23480 9.04483 8.11981 -0.002718 0.005079 -0.009556 20.52406 9.61221 5.75947 0.000911 0.001462 -0.005617 18.47731 13.03694 9.06913 -0.005737 0.000081 -0.007835 18.81196 10.73393 9.89580 -0.002188 -0.001169 -0.010052 16.89832 12.30057 6.24484 -0.002417 0.002012 -0.001120 18.90101 13.69084 6.39912 0.003256 0.000541 -0.010558 18.22948 11.16058 4.03381 0.004683 0.028381 0.006394 19.67333 11.99981 4.12161 -0.072488 -0.010606 0.028038 21.52708 11.44816 9.78320 0.031126 -0.028509 0.009852 21.39566 12.97237 9.10910 0.030559 0.041232 -0.017360 ----------------------------------------------------------------------------------- total drift: -0.004583 -0.033060 0.013817 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5457463018 eV energy without entropy= -383.5852125634 energy(sigma->0) = -383.55890172 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.492 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.672 0.959 0.317 1.948 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.980 0.235 1.895 12 0.667 0.960 0.335 1.961 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.913 15 0.678 0.981 0.237 1.896 16 0.679 0.979 0.239 1.897 17 1.244 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.201 20 1.246 2.943 0.011 4.199 21 1.245 2.947 0.011 4.202 22 1.235 2.975 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.178 29 0.963 2.235 0.014 3.212 30 0.963 2.236 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508479. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8001. 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): 295.076 User time (sec): 290.725 System time (sec): 4.351 Elapsed time (sec): 295.446 Maximum memory used (kb): 2892760. Average memory used (kb): N/A Minor page faults: 247018 Major page faults: 0 Voluntary context switches: 4297