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 2024.09.28 23:33:02 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 0.366 0.566 0.412- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.361 0.454 0.558- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.459 0.496 0.393- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.625 0.627 0.351- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.593 0.532 0.503- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.427 0.577 0.408- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.237 0.542 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.195 0.455 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.396 0.517- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.582 0.564 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.620 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.643 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.287 0.537 0.516- 9 1.64 7 1.65 19 0.440 0.612 0.507- 40 0.97 8 1.69 20 0.440 0.628 0.325- 41 0.98 8 1.66 21 0.532 0.600 0.382- 54 0.99 12 1.67 22 0.583 0.500 0.321- 12 1.64 14 1.64 23 0.565 0.730 0.375- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76 26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72 27 0.144 0.495 0.719- 50 1.02 51 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.75 15 1.76 29 0.685 0.382 0.265- 69 1.02 70 1.02 16 1.72 30 0.521 0.262 0.228- 72 1.02 71 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.614 0.395- 1 1.10 33 0.385 0.614 0.590- 17 0.98 34 0.353 0.415 0.509- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.495 0.506 0.390- 3 1.10 38 0.449 0.472 0.330- 3 1.10 39 0.452 0.461 0.448- 3 1.10 40 0.471 0.626 0.513- 19 0.97 41 0.472 0.631 0.314- 20 0.98 42 0.235 0.586 0.638- 9 1.49 43 0.208 0.570 0.486- 9 1.49 44 0.188 0.382 0.713- 10 1.49 45 0.226 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.351 0.543- 11 1.49 48 0.239 0.432 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.544 0.734- 27 1.02 51 0.116 0.481 0.686- 27 1.02 52 0.659 0.609 0.369- 4 1.10 53 0.624 0.628 0.277- 4 1.11 54 0.534 0.649 0.378- 21 0.99 55 0.625 0.506 0.505- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.552- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.721 0.514- 6 1.10 60 0.619 0.702 0.552- 6 1.10 61 0.554 0.776 0.373- 23 0.97 62 0.665 0.800 0.342- 24 0.97 63 0.529 0.438 0.219- 14 1.49 64 0.606 0.456 0.170- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.509 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.265 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.02 70 0.688 0.385 0.198- 29 1.02 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.227 0.194- 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) 0.365649620 0.565793120 0.412490550 0.361303370 0.453926710 0.557862010 0.458543690 0.496409290 0.393400770 0.625167820 0.626890190 0.350515760 0.593130160 0.532414960 0.502805470 0.637674310 0.732427800 0.504212140 0.342360510 0.539139780 0.523181700 0.427301770 0.576599230 0.408073920 0.236978690 0.541868170 0.557462630 0.194815360 0.455495080 0.699058440 0.217833310 0.396082290 0.516575550 0.582089170 0.564369120 0.387913960 0.619526630 0.715365760 0.386990330 0.576447930 0.439485410 0.247905410 0.545329850 0.305086440 0.314326210 0.643490330 0.336072530 0.316126420 0.355510220 0.595887310 0.599189930 0.287368520 0.537258060 0.516240660 0.440240010 0.611616880 0.506937690 0.440330880 0.627972240 0.324959090 0.531809720 0.600028010 0.382499470 0.582850880 0.499886230 0.320816160 0.564671390 0.730202620 0.375449560 0.647381510 0.764672720 0.317182280 0.217269650 0.463778330 0.591609300 0.211774330 0.417503260 0.406232290 0.144389520 0.494541740 0.719134030 0.588944370 0.361422170 0.290895310 0.684595170 0.382171090 0.265036480 0.521308960 0.261911560 0.227509130 0.355634930 0.530043660 0.360170820 0.350018000 0.614145460 0.395477430 0.385378390 0.614319510 0.589566070 0.352584670 0.415356430 0.508537740 0.345597130 0.440137490 0.621581180 0.397643380 0.452721780 0.567843560 0.494621930 0.506008210 0.390237670 0.448953230 0.472127710 0.330392410 0.452420140 0.460835110 0.447888720 0.470987820 0.626219630 0.513164500 0.472300530 0.630810310 0.313609140 0.235232980 0.586087480 0.637718540 0.208100650 0.570023440 0.485805890 0.188100450 0.382413800 0.713340980 0.226356360 0.484694880 0.765089270 0.261144280 0.359591220 0.522388940 0.180260050 0.351395680 0.543141320 0.238766500 0.431935160 0.370055080 0.183735050 0.440668400 0.383917330 0.143609480 0.544128590 0.734232430 0.116341000 0.480801020 0.685647820 0.658584260 0.608547100 0.369296640 0.624433770 0.627679550 0.276841320 0.534049590 0.649063220 0.377558830 0.625250240 0.505844590 0.505481510 0.567041490 0.496863410 0.523132990 0.594053800 0.572926780 0.552409970 0.632415600 0.785201180 0.522390140 0.673267770 0.721032130 0.513590920 0.618698050 0.701874100 0.551972250 0.554244110 0.776067840 0.372601550 0.665208360 0.800440730 0.342283590 0.528795900 0.437599460 0.219172050 0.605655980 0.455570510 0.170388650 0.565289310 0.254417460 0.375589470 0.508586190 0.343089490 0.357641730 0.652786870 0.342125580 0.413634600 0.647274950 0.264645520 0.288069030 0.697770570 0.423063780 0.295318200 0.687540230 0.385238380 0.197664020 0.499253060 0.285330520 0.186513120 0.538847570 0.226571840 0.193601550 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) 0.36564962 0.56579312 0.41249055 0.36130337 0.45392671 0.55786201 0.45854369 0.49640929 0.39340077 0.62516782 0.62689019 0.35051576 0.59313016 0.53241496 0.50280547 0.63767431 0.73242780 0.50421214 0.34236051 0.53913978 0.52318170 0.42730177 0.57659923 0.40807392 0.23697869 0.54186817 0.55746263 0.19481536 0.45549508 0.69905844 0.21783331 0.39608229 0.51657555 0.58208917 0.56436912 0.38791396 0.61952663 0.71536576 0.38699033 0.57644793 0.43948541 0.24790541 0.54532985 0.30508644 0.31432621 0.64349033 0.33607253 0.31612642 0.35551022 0.59588731 0.59918993 0.28736852 0.53725806 0.51624066 0.44024001 0.61161688 0.50693769 0.44033088 0.62797224 0.32495909 0.53180972 0.60002801 0.38249947 0.58285088 0.49988623 0.32081616 0.56467139 0.73020262 0.37544956 0.64738151 0.76467272 0.31718228 0.21726965 0.46377833 0.59160930 0.21177433 0.41750326 0.40623229 0.14438952 0.49454174 0.71913403 0.58894437 0.36142217 0.29089531 0.68459517 0.38217109 0.26503648 0.52130896 0.26191156 0.22750913 0.35563493 0.53004366 0.36017082 0.35001800 0.61414546 0.39547743 0.38537839 0.61431951 0.58956607 0.35258467 0.41535643 0.50853774 0.34559713 0.44013749 0.62158118 0.39764338 0.45272178 0.56784356 0.49462193 0.50600821 0.39023767 0.44895323 0.47212771 0.33039241 0.45242014 0.46083511 0.44788872 0.47098782 0.62621963 0.51316450 0.47230053 0.63081031 0.31360914 0.23523298 0.58608748 0.63771854 0.20810065 0.57002344 0.48580589 0.18810045 0.38241380 0.71334098 0.22635636 0.48469488 0.76508927 0.26114428 0.35959122 0.52238894 0.18026005 0.35139568 0.54314132 0.23876650 0.43193516 0.37005508 0.18373505 0.44066840 0.38391733 0.14360948 0.54412859 0.73423243 0.11634100 0.48080102 0.68564782 0.65858426 0.60854710 0.36929664 0.62443377 0.62767955 0.27684132 0.53404959 0.64906322 0.37755883 0.62525024 0.50584459 0.50548151 0.56704149 0.49686341 0.52313299 0.59405380 0.57292678 0.55240997 0.63241560 0.78520118 0.52239014 0.67326777 0.72103213 0.51359092 0.61869805 0.70187410 0.55197225 0.55424411 0.77606784 0.37260155 0.66520836 0.80044073 0.34228359 0.52879590 0.43759946 0.21917205 0.60565598 0.45557051 0.17038865 0.56528931 0.25441746 0.37558947 0.50858619 0.34308949 0.35764173 0.65278687 0.34212558 0.41363460 0.64727495 0.26464552 0.28806903 0.69777057 0.42306378 0.29531820 0.68754023 0.38523838 0.19766402 0.49925306 0.28533052 0.18651312 0.53884757 0.22657184 0.19360155 position of ions in cartesian coordinates (Angst): 10.96948860 11.31586240 6.18735825 10.83910110 9.07853420 8.36793015 13.75631070 9.92818580 5.90101155 18.75503460 12.53780380 5.25773640 17.79390480 10.64829920 7.54208205 19.13022930 14.64855600 7.56318210 10.27081530 10.78279560 7.84772550 12.81905310 11.53198460 6.12110880 7.10936070 10.83736340 8.36193945 5.84446080 9.10990160 10.48587660 6.53499930 7.92164580 7.74863325 17.46267510 11.28738240 5.81870940 18.58579890 14.30731520 5.80485495 17.29343790 8.78970820 3.71858115 16.35989550 6.10172880 4.71489315 19.30470990 6.72145060 4.74189630 10.66530660 11.91774620 8.98784895 8.62105560 10.74516120 7.74360990 13.20720030 12.23233760 7.60406535 13.20992640 12.55944480 4.87438635 15.95429160 12.00056020 5.73749205 17.48552640 9.99772460 4.81224240 16.94014170 14.60405240 5.63174340 19.42144530 15.29345440 4.75773420 6.51808950 9.27556660 8.87413950 6.35322990 8.35006520 6.09348435 4.33168560 9.89083480 10.78701045 17.66833110 7.22844340 4.36342965 20.53785510 7.64342180 3.97554720 15.63926880 5.23823120 3.41263695 10.66904790 10.60087320 5.40256230 10.50054000 12.28290920 5.93216145 11.56135170 12.28639020 8.84349105 10.57754010 8.30712860 7.62806610 10.36791390 8.80274980 9.32371770 11.92930140 9.05443560 8.51765340 14.83865790 10.12016420 5.85356505 13.46859690 9.44255420 4.95588615 13.57260420 9.21670220 6.71833080 14.12963460 12.52439260 7.69746750 14.16901590 12.61620620 4.70413710 7.05698940 11.72174960 9.56577810 6.24301950 11.40046880 7.28708835 5.64301350 7.64827600 10.70011470 6.79069080 9.69389760 11.47633905 7.83432840 7.19182440 7.83583410 5.40780150 7.02791360 8.14711980 7.16299500 8.63870320 5.55082620 5.51205150 8.81336800 5.75875995 4.30828440 10.88257180 11.01348645 3.49023000 9.61602040 10.28471730 19.75752780 12.17094200 5.53944960 18.73301310 12.55359100 4.15261980 16.02148770 12.98126440 5.66338245 18.75750720 10.11689180 7.58222265 17.01124470 9.93726820 7.84699485 17.82161400 11.45853560 8.28614955 18.97246800 15.70402360 7.83585210 20.19803310 14.42064260 7.70386380 18.56094150 14.03748200 8.27958375 16.62732330 15.52135680 5.58902325 19.95625080 16.00881460 5.13425385 15.86387700 8.75198920 3.28758075 18.16967940 9.11141020 2.55582975 16.95867930 5.08834920 5.63384205 15.25758570 6.86178980 5.36462595 19.58360610 6.84251160 6.20451900 19.41824850 5.29291040 4.32103545 20.93311710 8.46127560 4.42977300 20.62620690 7.70476760 2.96496030 14.97759180 5.70661040 2.79769680 16.16542710 4.53143680 2.90402325 -------------------------------------------------------------------------------------------------------- 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 1508460. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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 2388 Maximum index for augmentation-charges 4244 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1512170E+04 (-0.4353676E+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 = 16149.64820091 -Hartree energ DENC = -21666.71467295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12878418 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03791027 eigenvalues EBANDS = -1040.77987754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.17029706 eV energy without entropy = 1512.13238679 energy(sigma->0) = 1512.15766030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1259382E+04 (-0.1181823E+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 = 16149.64820091 -Hartree energ DENC = -21666.71467295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12878418 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03523496 eigenvalues EBANDS = -2300.15956758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.78793170 eV energy without entropy = 252.75269674 energy(sigma->0) = 252.77618671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6076110E+03 (-0.6037963E+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 = 16149.64820091 -Hartree energ DENC = -21666.71467295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12878418 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02616127 eigenvalues EBANDS = -2907.76146924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.82304365 eV energy without entropy = -354.84920492 energy(sigma->0) = -354.83176407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7816624E+02 (-0.7782610E+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 = 16149.64820091 -Hartree energ DENC = -21666.71467295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12878418 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03383118 eigenvalues EBANDS = -2985.93537531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.98927981 eV energy without entropy = -433.02311099 energy(sigma->0) = -433.00055687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1849277E+01 (-0.1846114E+01) number of electron 183.9999971 magnetization augmentation part 8.2847802 magnetization Broyden mixing: rms(total) = 0.42586E+01 rms(broyden)= 0.42560E+01 rms(prec ) = 0.44179E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -21666.71467295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12878418 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03416556 eigenvalues EBANDS = -2987.78498647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83855659 eV energy without entropy = -434.87272215 energy(sigma->0) = -434.84994511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4578907E+02 (-0.1482674E+02) number of electron 183.9999972 magnetization augmentation part 6.4073346 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 1.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22091.46467071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.36890081 PAW double counting = 10127.83452129 -9982.33518229 entropy T*S EENTRO = 0.04375999 eigenvalues EBANDS = -2537.38672337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04948779 eV energy without entropy = -389.09324778 energy(sigma->0) = -389.06407445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3466084E+01 (-0.1265540E+01) number of electron 183.9999970 magnetization augmentation part 6.1088930 magnetization Broyden mixing: rms(total) = 0.10374E+01 rms(broyden)= 0.10371E+01 rms(prec ) = 0.10626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 1.2898 1.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22232.30846419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.59160476 PAW double counting = 15054.20898347 -14909.45081952 entropy T*S EENTRO = 0.05022415 eigenvalues EBANDS = -2400.56483900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.58340384 eV energy without entropy = -385.63362799 energy(sigma->0) = -385.60014523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1405002E+01 (-0.2871809E+00) number of electron 183.9999971 magnetization augmentation part 6.2075045 magnetization Broyden mixing: rms(total) = 0.42715E+00 rms(broyden)= 0.42710E+00 rms(prec ) = 0.44577E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 2.2811 1.0742 1.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22302.54924145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.50094345 PAW double counting = 17249.33830083 -17104.79533570 entropy T*S EENTRO = 0.01574524 eigenvalues EBANDS = -2332.57872096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.17840210 eV energy without entropy = -384.19414734 energy(sigma->0) = -384.18365051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5700778E+00 (-0.6663003E-01) number of electron 183.9999971 magnetization augmentation part 6.1774424 magnetization Broyden mixing: rms(total) = 0.95778E-01 rms(broyden)= 0.95703E-01 rms(prec ) = 0.11571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 2.2819 1.0206 1.0206 1.2241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22385.24908285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.72551943 PAW double counting = 18946.79476218 -18802.56510651 entropy T*S EENTRO = 0.02384281 eigenvalues EBANDS = -2253.22816587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60832431 eV energy without entropy = -383.63216712 energy(sigma->0) = -383.61627191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5809193E-01 (-0.1274059E-01) number of electron 183.9999970 magnetization augmentation part 6.1661049 magnetization Broyden mixing: rms(total) = 0.68419E-01 rms(broyden)= 0.68382E-01 rms(prec ) = 0.84780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 2.2467 1.4263 1.0619 1.0619 0.8668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22406.41703668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26315276 PAW double counting = 19004.44542072 -18860.16905436 entropy T*S EENTRO = 0.02988361 eigenvalues EBANDS = -2232.59250494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55023238 eV energy without entropy = -383.58011599 energy(sigma->0) = -383.56019358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2512347E-01 (-0.2487392E-02) number of electron 183.9999970 magnetization augmentation part 6.1649273 magnetization Broyden mixing: rms(total) = 0.44588E-01 rms(broyden)= 0.44572E-01 rms(prec ) = 0.60978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.2075 2.2075 1.1172 1.1172 0.8617 0.8617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22420.78595560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51325193 PAW double counting = 19001.30317278 -18856.96763060 entropy T*S EENTRO = 0.02923431 eigenvalues EBANDS = -2218.50708823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52510891 eV energy without entropy = -383.55434322 energy(sigma->0) = -383.53485368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2091835E-01 (-0.4338279E-02) number of electron 183.9999970 magnetization augmentation part 6.1652336 magnetization Broyden mixing: rms(total) = 0.45073E-01 rms(broyden)= 0.44933E-01 rms(prec ) = 0.56055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2985 2.2556 2.2556 1.1208 1.1208 0.9603 0.9603 0.4161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22441.83682289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86574085 PAW double counting = 18982.72708227 -18838.33091445 entropy T*S EENTRO = 0.02888721 eigenvalues EBANDS = -2197.84807005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50419056 eV energy without entropy = -383.53307777 energy(sigma->0) = -383.51381963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3668892E-02 (-0.4140192E-02) number of electron 183.9999970 magnetization augmentation part 6.1621912 magnetization Broyden mixing: rms(total) = 0.24120E-01 rms(broyden)= 0.23909E-01 rms(prec ) = 0.35432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 2.8590 2.5972 0.9868 0.9868 1.0559 1.0559 0.9432 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22448.28649392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97712478 PAW double counting = 18982.35140355 -18837.95075745 entropy T*S EENTRO = 0.03054310 eigenvalues EBANDS = -2191.51224822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50052166 eV energy without entropy = -383.53106476 energy(sigma->0) = -383.51070270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1476535E-02 (-0.9778138E-03) number of electron 183.9999970 magnetization augmentation part 6.1609377 magnetization Broyden mixing: rms(total) = 0.14539E-01 rms(broyden)= 0.14527E-01 rms(prec ) = 0.22612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 3.1215 2.4977 1.2043 1.2043 1.0547 1.0547 0.9460 0.9460 0.3353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22464.55433620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21159212 PAW double counting = 18960.66195886 -18816.22829138 entropy T*S EENTRO = 0.03022188 eigenvalues EBANDS = -2175.51009692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49904513 eV energy without entropy = -383.52926701 energy(sigma->0) = -383.50911909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1071554E-01 (-0.7663099E-03) number of electron 183.9999970 magnetization augmentation part 6.1581601 magnetization Broyden mixing: rms(total) = 0.12207E-01 rms(broyden)= 0.12196E-01 rms(prec ) = 0.17397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4327 3.7612 2.4892 1.7535 1.3441 0.9710 0.9710 0.9413 0.9413 0.8170 0.3372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22473.92122314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30631865 PAW double counting = 18953.21660275 -18808.78244578 entropy T*S EENTRO = 0.03027436 eigenvalues EBANDS = -2166.24919402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50976067 eV energy without entropy = -383.54003503 energy(sigma->0) = -383.51985213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1180536E-01 (-0.4067305E-03) number of electron 183.9999970 magnetization augmentation part 6.1586708 magnetization Broyden mixing: rms(total) = 0.77304E-02 rms(broyden)= 0.76952E-02 rms(prec ) = 0.10558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5417 4.6793 2.4413 2.4413 1.1676 1.1676 1.0441 1.0441 0.9044 0.9044 0.8268 0.3376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22483.23868481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35721264 PAW double counting = 18931.01662072 -18786.57255873 entropy T*S EENTRO = 0.03049073 eigenvalues EBANDS = -2157.00455309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52156604 eV energy without entropy = -383.55205676 energy(sigma->0) = -383.53172961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9458293E-02 (-0.2832783E-03) number of electron 183.9999970 magnetization augmentation part 6.1586238 magnetization Broyden mixing: rms(total) = 0.72745E-02 rms(broyden)= 0.72685E-02 rms(prec ) = 0.87985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 4.9818 2.5081 2.5081 1.0918 1.0918 1.1128 1.1128 0.8820 0.9042 0.9042 0.3374 0.5861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22488.28282959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38558077 PAW double counting = 18928.99673436 -18784.55230575 entropy T*S EENTRO = 0.02930518 eigenvalues EBANDS = -2151.99741580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53102433 eV energy without entropy = -383.56032951 energy(sigma->0) = -383.54079272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4254702E-02 (-0.5235334E-04) number of electron 183.9999970 magnetization augmentation part 6.1584828 magnetization Broyden mixing: rms(total) = 0.55553E-02 rms(broyden)= 0.55526E-02 rms(prec ) = 0.69789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5407 5.2388 2.7261 2.4787 1.2070 1.2070 1.0412 1.0412 0.9212 0.9212 1.0260 1.0260 0.8571 0.3375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22489.25295432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38322454 PAW double counting = 18931.07007132 -18786.62553148 entropy T*S EENTRO = 0.02840618 eigenvalues EBANDS = -2151.02840176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53527903 eV energy without entropy = -383.56368521 energy(sigma->0) = -383.54474776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5645740E-02 (-0.3979768E-04) number of electron 183.9999970 magnetization augmentation part 6.1584174 magnetization Broyden mixing: rms(total) = 0.33309E-02 rms(broyden)= 0.33239E-02 rms(prec ) = 0.48146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5972 5.8676 3.0130 2.4058 1.5170 1.5170 1.0558 1.0558 0.9100 0.9100 1.1514 1.0186 0.7921 0.8093 0.3375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22490.21870170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37756580 PAW double counting = 18936.40676099 -18791.96107440 entropy T*S EENTRO = 0.02724780 eigenvalues EBANDS = -2150.06262977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54092477 eV energy without entropy = -383.56817257 energy(sigma->0) = -383.55000737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.5544871E-02 (-0.6220076E-04) number of electron 183.9999970 magnetization augmentation part 6.1584935 magnetization Broyden mixing: rms(total) = 0.26630E-02 rms(broyden)= 0.26592E-02 rms(prec ) = 0.38210E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6438 6.3463 3.3122 2.3000 1.6712 1.5264 1.5264 1.0638 1.0638 1.0789 1.0789 0.8913 0.8913 0.7848 0.7848 0.3375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22490.85594014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36673899 PAW double counting = 18939.41576115 -18794.96861387 entropy T*S EENTRO = 0.02621889 eigenvalues EBANDS = -2149.42054117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54646964 eV energy without entropy = -383.57268853 energy(sigma->0) = -383.55520927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2723460E-02 (-0.3137690E-04) number of electron 183.9999970 magnetization augmentation part 6.1580738 magnetization Broyden mixing: rms(total) = 0.19372E-02 rms(broyden)= 0.19350E-02 rms(prec ) = 0.28741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6520 6.8051 3.3065 2.2097 2.2097 1.5518 1.5518 1.0323 1.0323 1.0211 1.0211 0.8685 0.8685 0.9137 0.8512 0.8512 0.3375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.17176516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36255520 PAW double counting = 18938.41790806 -18793.97065574 entropy T*S EENTRO = 0.02590660 eigenvalues EBANDS = -2149.10304856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54919310 eV energy without entropy = -383.57509970 energy(sigma->0) = -383.55782864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1505466E-02 (-0.1116365E-04) number of electron 183.9999970 magnetization augmentation part 6.1581708 magnetization Broyden mixing: rms(total) = 0.15296E-02 rms(broyden)= 0.15278E-02 rms(prec ) = 0.22722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7318 7.3279 4.0754 2.5561 2.5561 1.3489 1.3489 1.1695 1.1695 0.3375 1.1539 1.0764 1.0764 0.9175 0.9175 0.8255 0.8255 0.7585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.29307507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35914881 PAW double counting = 18937.18071479 -18792.73241529 entropy T*S EENTRO = 0.02571695 eigenvalues EBANDS = -2148.98069526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55069857 eV energy without entropy = -383.57641552 energy(sigma->0) = -383.55927089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1526461E-02 (-0.9990547E-05) number of electron 183.9999970 magnetization augmentation part 6.1581909 magnetization Broyden mixing: rms(total) = 0.92670E-03 rms(broyden)= 0.92623E-03 rms(prec ) = 0.14333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7338 7.5793 4.0040 2.6576 2.6576 1.5372 1.5372 1.1420 1.1420 0.3375 1.1399 1.1399 1.0351 1.0351 0.8732 0.8732 0.9082 0.8047 0.8047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.40779191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35667262 PAW double counting = 18938.07824138 -18793.62952871 entropy T*S EENTRO = 0.02548463 eigenvalues EBANDS = -2148.86520954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55222503 eV energy without entropy = -383.57770966 energy(sigma->0) = -383.56071991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4575927E-03 (-0.1040278E-04) number of electron 183.9999970 magnetization augmentation part 6.1582170 magnetization Broyden mixing: rms(total) = 0.87122E-03 rms(broyden)= 0.87004E-03 rms(prec ) = 0.11592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7154 7.6914 4.1942 3.0299 2.5142 1.6837 1.6837 1.0881 1.0881 0.3375 1.1509 1.1509 1.0202 1.0202 0.8895 0.8895 0.9401 0.7661 0.7661 0.6889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.49846680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35892024 PAW double counting = 18937.62463394 -18793.17608097 entropy T*S EENTRO = 0.02541724 eigenvalues EBANDS = -2148.77701277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55268262 eV energy without entropy = -383.57809986 energy(sigma->0) = -383.56115504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.2884398E-03 (-0.2245214E-05) number of electron 183.9999970 magnetization augmentation part 6.1581275 magnetization Broyden mixing: rms(total) = 0.54070E-03 rms(broyden)= 0.54047E-03 rms(prec ) = 0.73855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7810 7.9618 5.0991 2.9795 2.1322 2.1322 1.7275 1.1642 1.1642 1.4932 1.3266 0.3375 1.0160 1.0160 0.8741 0.8741 0.8847 0.8847 0.8859 0.8859 0.7815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.46407407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35881120 PAW double counting = 18937.02562490 -18792.57733293 entropy T*S EENTRO = 0.02537381 eigenvalues EBANDS = -2148.81128048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55297106 eV energy without entropy = -383.57834487 energy(sigma->0) = -383.56142900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.1458962E-03 (-0.2616070E-05) number of electron 183.9999970 magnetization augmentation part 6.1580357 magnetization Broyden mixing: rms(total) = 0.50987E-03 rms(broyden)= 0.50941E-03 rms(prec ) = 0.59784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8135 8.1199 5.5346 3.5145 2.4094 2.4094 1.5854 1.5854 1.1307 1.1307 1.3578 0.3375 0.9599 0.9599 0.9942 0.9942 0.8914 0.8914 0.8513 0.8513 0.8589 0.7157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.45247674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35871583 PAW double counting = 18937.27797966 -18792.82988396 entropy T*S EENTRO = 0.02534068 eigenvalues EBANDS = -2148.82269894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55311696 eV energy without entropy = -383.57845764 energy(sigma->0) = -383.56156385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.7491678E-04 (-0.1475843E-05) number of electron 183.9999970 magnetization augmentation part 6.1580901 magnetization Broyden mixing: rms(total) = 0.35320E-03 rms(broyden)= 0.35274E-03 rms(prec ) = 0.40513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7858 8.2741 5.5481 3.6441 2.3878 2.3878 1.6493 1.6493 1.1689 1.1689 1.3489 0.3375 1.0488 1.0488 0.9791 0.9791 0.8829 0.8829 0.8192 0.8500 0.8500 0.6907 0.6907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.42872995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35828467 PAW double counting = 18937.26635991 -18792.81806798 entropy T*S EENTRO = 0.02532359 eigenvalues EBANDS = -2148.84626862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55319187 eV energy without entropy = -383.57851547 energy(sigma->0) = -383.56163307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2563768E-04 (-0.3792170E-06) number of electron 183.9999970 magnetization augmentation part 6.1581133 magnetization Broyden mixing: rms(total) = 0.30751E-03 rms(broyden)= 0.30739E-03 rms(prec ) = 0.34901E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8225 8.5508 6.2143 3.7016 2.4952 2.4952 1.7458 1.7458 1.1397 1.1397 0.3375 1.1013 1.1013 0.9053 0.9053 1.1985 1.0621 1.0621 0.8749 0.8749 0.8461 0.8461 0.7667 0.8069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.41765152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35805870 PAW double counting = 18937.36908253 -18792.92072641 entropy T*S EENTRO = 0.02531814 eigenvalues EBANDS = -2148.85720546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55321751 eV energy without entropy = -383.57853565 energy(sigma->0) = -383.56165689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3286624E-04 (-0.1705676E-06) number of electron 183.9999970 magnetization augmentation part 6.1581240 magnetization Broyden mixing: rms(total) = 0.18531E-03 rms(broyden)= 0.18527E-03 rms(prec ) = 0.21578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8545 8.9808 6.4510 3.9272 2.5653 2.5653 2.1635 1.4485 1.4485 1.1214 1.1214 0.3375 1.2847 1.0861 1.0861 1.0713 1.0713 0.9230 0.9230 0.8423 0.8423 0.8010 0.8010 0.8233 0.8233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.40196495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35784908 PAW double counting = 18937.53086767 -18793.08250428 entropy T*S EENTRO = 0.02531110 eigenvalues EBANDS = -2148.87271549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55325038 eV energy without entropy = -383.57856147 energy(sigma->0) = -383.56168741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2489375E-04 (-0.2186476E-06) number of electron 183.9999970 magnetization augmentation part 6.1581031 magnetization Broyden mixing: rms(total) = 0.14013E-03 rms(broyden)= 0.13998E-03 rms(prec ) = 0.15733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8313 9.0591 6.5801 4.0351 2.6619 2.6619 2.2397 1.5228 1.5228 1.1329 1.1329 1.2131 1.2131 1.0965 1.0965 0.3375 0.8931 0.8931 0.7787 0.7787 0.9527 0.8407 0.8407 0.8134 0.8134 0.6730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.38803178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35780813 PAW double counting = 18937.56589159 -18793.11757466 entropy T*S EENTRO = 0.02530587 eigenvalues EBANDS = -2148.88658093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55327527 eV energy without entropy = -383.57858114 energy(sigma->0) = -383.56171056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1441599E-04 (-0.8763662E-07) number of electron 183.9999970 magnetization augmentation part 6.1580962 magnetization Broyden mixing: rms(total) = 0.13444E-03 rms(broyden)= 0.13435E-03 rms(prec ) = 0.14559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8695 9.1596 6.9718 4.5955 2.9532 2.5031 1.9360 1.9360 1.0562 1.0562 1.3630 1.3630 0.3375 1.1301 1.1301 1.1116 1.1116 1.0439 1.0439 0.9149 0.9149 0.8655 0.8655 0.8508 0.7861 0.8041 0.8041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.38222118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35782171 PAW double counting = 18937.66498732 -18793.21667230 entropy T*S EENTRO = 0.02530252 eigenvalues EBANDS = -2148.89241426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55328969 eV energy without entropy = -383.57859221 energy(sigma->0) = -383.56172386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1138929E-04 (-0.6853139E-07) number of electron 183.9999970 magnetization augmentation part 6.1580886 magnetization Broyden mixing: rms(total) = 0.70550E-04 rms(broyden)= 0.70513E-04 rms(prec ) = 0.78384E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8726 9.2997 7.1998 4.7844 3.0609 2.4004 2.4004 1.6299 1.6299 1.1165 1.1165 1.2539 1.2539 0.3375 1.2298 1.2298 1.0305 1.0305 0.9123 0.9123 0.8335 0.8335 0.8515 0.8515 0.9416 0.8236 0.8236 0.7717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.37832190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35786415 PAW double counting = 18937.66344752 -18793.21515106 entropy T*S EENTRO = 0.02530293 eigenvalues EBANDS = -2148.89634922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55330108 eV energy without entropy = -383.57860401 energy(sigma->0) = -383.56173539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4339234E-05 (-0.4119889E-07) number of electron 183.9999970 magnetization augmentation part 6.1580886 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16149.64820091 -Hartree energ DENC = -22491.37391030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35772250 PAW double counting = 18937.63369295 -18793.18536947 entropy T*S EENTRO = 0.02530223 eigenvalues EBANDS = -2148.90064983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55330542 eV energy without entropy = -383.57860765 energy(sigma->0) = -383.56173949 -------------------------------------------------------------------------------------------------------- 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 -57.2091 2 -57.2157 3 -57.2128 4 -58.0710 5 -57.9634 6 -58.3659 7 -92.8590 8 -92.9082 9 -93.0058 10 -92.7837 11 -92.7560 12 -93.7221 13 -93.9542 14 -93.5134 15 -93.1696 16 -93.2653 17 -79.1815 18 -79.6106 19 -79.8793 20 -79.5002 21 -80.2664 22 -80.2516 23 -80.9244 24 -80.6215 25 -71.8952 26 -72.1221 27 -72.2707 28 -72.3279 29 -72.7771 30 -72.6006 31 -41.3045 32 -41.2238 33 -43.2687 34 -41.0302 35 -40.9918 36 -41.0527 37 -41.0339 38 -41.0671 39 -41.0696 40 -44.2184 41 -43.7969 42 -39.7854 43 -39.6914 44 -39.8237 45 -39.8120 46 -39.7284 47 -39.7779 48 -42.8544 49 -42.8720 50 -42.9722 51 -42.9902 52 -42.1593 53 -42.0873 54 -44.2098 55 -41.7569 56 -41.7003 57 -41.8003 58 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charge-density along one line pseudopotential strength for first ion, spin component: 1 10.157 13.506 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.506 17.957 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.297 -0.002 0.001 8.408 0.004 -0.002 -0.003 -0.004 -0.002 -4.292 -0.002 0.004 8.399 0.003 -0.001 -0.002 0.001 -0.002 -4.291 -0.002 0.003 8.397 -0.002 -0.003 8.408 0.004 -0.002 -18.587 -0.008 0.004 0.009 0.012 0.004 8.399 0.003 -0.008 -18.571 -0.006 0.005 0.006 -0.002 0.003 8.397 0.004 -0.006 -18.566 total augmentation occupancy for first ion, spin component: 1 7.253 -3.072 0.057 -0.174 -0.108 0.008 -0.027 -0.017 -3.072 1.326 -0.041 0.140 0.081 -0.004 0.015 0.009 0.057 -0.041 1.592 -0.001 0.000 0.139 0.005 -0.003 -0.174 0.140 -0.001 1.596 -0.006 0.005 0.129 0.003 -0.108 0.081 0.000 -0.006 1.596 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4727.02080 5572.21061 5850.40440 1738.36832 968.88163 -2188.75299 Hartree 6468.67750 7646.36993 8376.31997 1471.18494 796.78824 -2008.03209 E(xc) -723.07874 -723.89020 -725.10771 0.73269 0.39745 -0.18664 Local -13130.08606-15195.49478-16262.87100 -3182.58301 -1738.78721 4201.73866 n-local -65.16851 -62.96035 -66.68040 0.58012 0.52710 0.54806 augment 8.20461 9.76862 13.54710 -1.44112 -1.06997 -0.17191 Kinetic 2690.95909 2730.46894 2790.17691 -26.09174 -26.49706 -4.96300 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.7085639 -10.7644906 -11.4479654 0.7501848 0.2401843 0.1800970 in kB -1.9063354 -1.9162914 -2.0379634 0.1335477 0.0427575 0.0320608 external PRESSURE = -1.9535301 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 ----------------------------------------------------------------------------------------------- 0.117E+03 -.311E+02 0.113E+03 -.115E+03 0.305E+02 -.110E+03 -.147E+01 0.684E+00 -.303E+01 -.135E-03 -.168E-04 0.640E-04 -.315E+00 0.155E+03 -.757E+02 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-.626E-05 -.753E+02 -.486E+02 -.251E+02 0.782E+02 0.543E+02 0.283E+02 -.289E+01 -.577E+01 -.327E+01 0.546E-04 -.141E-06 0.528E-05 -.474E+02 0.570E+01 0.875E+02 0.481E+02 -.532E+01 -.947E+02 -.688E+00 -.383E+00 0.719E+01 0.479E-04 -.704E-05 -.139E-05 0.593E+02 -.463E+01 0.615E+02 -.640E+02 0.789E+01 -.658E+02 0.477E+01 -.326E+01 0.429E+01 0.154E-04 -.680E-04 0.157E-04 -.315E+02 0.780E+02 0.508E+02 0.351E+02 -.831E+02 -.543E+02 -.366E+01 0.507E+01 0.354E+01 -.357E-04 -.167E-04 0.674E-05 ----------------------------------------------------------------------------------------------- -.103E+03 -.637E+02 0.621E+01 0.355E-13 -.128E-12 0.561E-12 0.103E+03 0.637E+02 -.623E+01 0.656E-03 0.498E-03 -.235E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96949 11.31586 6.18736 0.002786 0.021781 -0.015327 10.83910 9.07853 8.36793 0.022903 -0.005385 0.017416 13.75631 9.92819 5.90101 0.005524 -0.190862 0.016354 18.75503 12.53780 5.25774 -0.010093 -0.006325 -0.014873 17.79390 10.64830 7.54208 -0.022392 0.008946 -0.010282 19.13023 14.64856 7.56318 -0.003013 -0.010350 -0.010095 10.27082 10.78280 7.84773 -0.075881 -0.010581 -0.007081 12.81905 11.53198 6.12111 0.141635 -0.112045 -0.015115 7.10936 10.83736 8.36194 -0.074925 -0.081493 0.021299 5.84446 9.10990 10.48588 -0.013739 0.033253 -0.061220 6.53500 7.92165 7.74863 -0.000904 0.056780 -0.012861 17.46268 11.28738 5.81871 0.197980 -0.039206 0.020989 18.58580 14.30732 5.80485 0.034164 0.016217 0.010206 17.29344 8.78971 3.71858 -0.052701 0.035187 -0.045430 16.35990 6.10173 4.71489 -0.007003 0.037950 0.082647 19.30471 6.72145 4.74190 0.019438 -0.018865 0.029794 10.66531 11.91775 8.98785 0.020441 0.008205 0.005058 8.62106 10.74516 7.74361 0.089577 0.040928 -0.024564 13.20720 12.23234 7.60407 -0.028780 0.060240 0.051441 13.20993 12.55944 4.87439 -0.081777 0.158271 -0.056696 15.95429 12.00056 5.73749 0.235289 0.368436 -0.009678 17.48553 9.99772 4.81224 0.004162 0.015557 0.001623 16.94014 14.60405 5.63174 -0.026126 -0.021347 0.002801 19.42145 15.29345 4.75773 -0.028744 -0.012751 0.003152 6.51809 9.27557 8.87414 0.018312 0.016328 0.008309 6.35323 8.35007 6.09348 0.008236 -0.029433 -0.003075 4.33169 9.89083 10.78701 0.003451 -0.007847 0.027611 17.66833 7.22844 4.36343 -0.003567 -0.023258 -0.007663 20.53786 7.64342 3.97555 -0.002971 0.022932 -0.013759 15.63927 5.23823 3.41264 0.022313 0.009160 -0.034594 10.66905 10.60087 5.40256 0.007488 0.000814 0.008451 10.50054 12.28291 5.93216 0.002728 -0.010921 0.003525 11.56135 12.28639 8.84349 -0.001252 -0.008220 -0.001834 10.57754 8.30713 7.62807 -0.004150 -0.000838 -0.005221 10.36791 8.80275 9.32372 -0.009949 -0.001121 -0.001826 11.92930 9.05444 8.51765 -0.006202 -0.002122 -0.004651 14.83866 10.12016 5.85357 -0.284943 -0.075261 0.014643 13.46860 9.44255 4.95589 -0.038682 -0.035226 0.005805 13.57260 9.21670 6.71833 -0.068429 -0.040308 0.009213 14.12963 12.52439 7.69747 -0.024702 -0.076366 -0.004424 14.16902 12.61621 4.70414 -0.156014 -0.199338 -0.027153 7.05699 11.72175 9.56578 0.011534 0.012875 -0.002856 6.24302 11.40047 7.28709 0.007749 0.012445 -0.005401 5.64301 7.64828 10.70011 0.009953 -0.003840 0.002898 6.79069 9.69390 11.47634 0.005341 0.001345 0.011604 7.83433 7.19182 7.83583 0.000705 -0.010728 -0.009214 5.40780 7.02791 8.14712 -0.000674 0.000665 0.002990 7.16299 8.63870 5.55083 -0.002422 0.008112 0.004806 5.51205 8.81337 5.75876 0.008230 0.005620 0.004180 4.30828 10.88257 11.01349 0.006197 -0.006778 -0.005687 3.49023 9.61602 10.28472 0.014643 -0.000470 0.002575 19.75753 12.17094 5.53945 -0.019560 0.001520 -0.002611 18.73301 12.55359 4.15262 -0.004304 0.000766 0.007237 16.02149 12.98126 5.66338 0.199472 0.082543 0.052341 18.75751 10.11689 7.58222 -0.007442 0.010862 -0.001348 17.01124 9.93727 7.84699 -0.012479 0.008682 0.002577 17.82161 11.45854 8.28615 -0.006831 0.005682 0.004777 18.97247 15.70402 7.83585 -0.000929 0.000358 -0.000011 20.19803 14.42064 7.70386 -0.001476 -0.002238 -0.000925 18.56094 14.03748 8.27958 -0.001048 -0.001006 0.003453 16.62732 15.52136 5.58902 -0.009210 0.004121 -0.001121 19.95625 16.00881 5.13425 -0.000373 0.001176 -0.001904 15.86388 8.75199 3.28758 0.012832 -0.007733 0.000600 18.16968 9.11141 2.55583 0.004281 -0.002393 0.007616 16.95868 5.08835 5.63384 -0.001603 -0.005816 -0.009842 15.25759 6.86179 5.36463 -0.009999 0.006570 -0.002680 19.58361 6.84251 6.20452 -0.005401 0.007407 0.000475 19.41825 5.29291 4.32104 0.003150 0.002723 -0.005614 20.93312 8.46128 4.42977 0.010257 -0.000212 0.005060 20.62621 7.70477 2.96496 -0.001255 -0.003340 -0.004823 14.97759 5.70661 2.79770 -0.011818 -0.010979 -0.002640 16.16543 4.53144 2.90402 -0.007011 -0.009455 -0.009427 ----------------------------------------------------------------------------------- total drift: 0.005434 0.017639 -0.018187 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5533054172 eV energy without entropy= -383.5786076476 energy(sigma->0) = -383.56173949 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.504 0.017 2.194 3 0.673 1.506 0.017 2.196 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.957 0.332 1.956 8 0.673 0.959 0.315 1.948 9 0.673 0.965 0.275 1.913 10 0.678 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.665 0.956 0.334 1.955 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.278 1.915 15 0.679 0.983 0.236 1.898 16 0.679 0.980 0.239 1.898 17 1.245 2.946 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.243 2.945 0.010 4.199 20 1.246 2.943 0.011 4.199 21 1.246 2.948 0.010 4.205 22 1.230 2.990 0.004 4.224 23 1.240 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.975 2.190 0.006 3.171 26 0.961 2.242 0.014 3.216 27 0.964 2.233 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.165 40 0.154 0.006 0.000 0.160 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.147 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 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 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.79 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508460. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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): 321.538 User time (sec): 316.416 System time (sec): 5.122 Elapsed time (sec): 321.968 Maximum memory used (kb): 2933772. Average memory used (kb): N/A Minor page faults: 252019 Major page faults: 0 Voluntary context switches: 4736