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 03:35:23 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 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.361 0.454 0.558- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.457 0.495 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.626 0.627 0.350- 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- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.342 0.540 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.427 0.576 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 1.74 10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.397 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.583 0.565 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- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.356 0.596 0.599- 33 0.98 7 1.66 18 0.288 0.538 0.516- 9 1.64 7 1.65 19 0.440 0.612 0.507- 40 0.97 8 1.69 20 0.439 0.628 0.325- 41 0.98 8 1.66 21 0.534 0.604 0.383- 54 0.99 12 1.67 22 0.582 0.500 0.321- 12 1.64 14 1.64 23 0.565 0.730 0.376- 61 0.97 13 1.68 24 0.647 0.765 0.317- 62 0.97 13 1.66 25 0.218 0.464 0.591- 9 1.74 10 1.75 11 1.76 26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72 27 0.145 0.495 0.719- 50 1.02 51 1.02 10 1.73 28 0.589 0.361 0.291- 14 1.73 16 1.76 15 1.76 29 0.684 0.382 0.265- 69 1.01 70 1.02 16 1.72 30 0.521 0.262 0.227- 72 1.02 71 1.02 15 1.72 31 0.356 0.530 0.360- 1 1.10 32 0.350 0.615 0.395- 1 1.10 33 0.386 0.615 0.589- 17 0.98 34 0.353 0.416 0.508- 2 1.10 35 0.346 0.440 0.622- 2 1.10 36 0.398 0.453 0.568- 2 1.10 37 0.493 0.504 0.391- 3 1.10 38 0.447 0.471 0.331- 3 1.10 39 0.451 0.460 0.448- 3 1.10 40 0.471 0.624 0.513- 19 0.97 41 0.471 0.627 0.311- 20 0.98 42 0.235 0.587 0.638- 9 1.49 43 0.208 0.571 0.486- 9 1.49 44 0.188 0.383 0.713- 10 1.49 45 0.227 0.485 0.765- 10 1.49 46 0.261 0.360 0.522- 11 1.49 47 0.180 0.352 0.543- 11 1.49 48 0.239 0.433 0.370- 26 1.02 49 0.184 0.441 0.384- 26 1.02 50 0.144 0.545 0.734- 27 1.02 51 0.117 0.481 0.686- 27 1.02 52 0.660 0.609 0.368- 4 1.10 53 0.625 0.627 0.277- 4 1.11 54 0.538 0.653 0.379- 21 0.99 55 0.625 0.505 0.506- 5 1.10 56 0.567 0.497 0.523- 5 1.10 57 0.594 0.573 0.553- 5 1.10 58 0.632 0.785 0.522- 6 1.10 59 0.673 0.720 0.514- 6 1.10 60 0.619 0.701 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 0.437 0.219- 14 1.49 64 0.605 0.455 0.171- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.343 0.358- 15 1.49 67 0.653 0.342 0.414- 16 1.49 68 0.647 0.264 0.288- 16 1.49 69 0.698 0.423 0.295- 29 1.01 70 0.687 0.385 0.198- 29 1.02 71 0.499 0.285 0.187- 30 1.02 72 0.539 0.226 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) 0.365512970 0.566155830 0.412661040 0.361354160 0.454315960 0.557896500 0.457073850 0.494883040 0.393518540 0.625993400 0.626609820 0.350398100 0.593071610 0.532126260 0.502877510 0.637572050 0.731944650 0.504362560 0.342315990 0.539618540 0.523296570 0.427063460 0.576213770 0.408393340 0.237044400 0.542462930 0.557377780 0.195141840 0.456010410 0.698892580 0.218065130 0.396651230 0.516333000 0.582851060 0.564625580 0.388038550 0.619824350 0.715051440 0.387011000 0.576186880 0.439406700 0.248086000 0.545094540 0.304869280 0.314492290 0.643283820 0.335822790 0.316287710 0.355718860 0.596282320 0.599366630 0.287560090 0.538155560 0.515946310 0.440149550 0.611509770 0.507149450 0.439459820 0.628089660 0.325294570 0.533988120 0.604195460 0.382897710 0.582404740 0.500177160 0.320583770 0.564954720 0.730188890 0.375797290 0.647057020 0.764707010 0.316927430 0.217599800 0.464353740 0.591455600 0.211993500 0.417761450 0.405912800 0.144697550 0.494952290 0.719242030 0.588706010 0.361267260 0.291213200 0.684303870 0.381957020 0.265091500 0.521250360 0.261704400 0.227312400 0.355765290 0.530342800 0.360188800 0.350164420 0.614675160 0.395445320 0.385623660 0.614644480 0.589407580 0.352714410 0.415747360 0.508489510 0.345643790 0.440466210 0.621555540 0.397670950 0.453160750 0.567884580 0.493095480 0.503943950 0.390766150 0.447490310 0.470591380 0.330574770 0.450507260 0.459612970 0.448096330 0.471226670 0.624495840 0.513225880 0.471110470 0.626791870 0.310628470 0.235460140 0.586700770 0.637591370 0.208193260 0.570573350 0.485671430 0.188460420 0.382901730 0.713226040 0.226683760 0.485235610 0.764994090 0.261335630 0.359954230 0.522230120 0.180425240 0.352106050 0.543051720 0.238981310 0.432550140 0.370007580 0.184015600 0.441324820 0.383931700 0.143893920 0.544575450 0.734096130 0.116659140 0.481188390 0.685687170 0.659556840 0.608718730 0.368480210 0.624622820 0.627291640 0.276786780 0.538208580 0.653264600 0.378814120 0.625027400 0.505239270 0.506493380 0.566698280 0.496862200 0.522600690 0.593802870 0.572617460 0.552507330 0.632246260 0.784710830 0.522488740 0.673136380 0.720489610 0.513826980 0.618506150 0.701358540 0.551978790 0.553931810 0.775695180 0.372507550 0.665074190 0.800257020 0.342046110 0.528607290 0.437165250 0.219172160 0.605434700 0.455202230 0.170560760 0.565007520 0.254075510 0.375597670 0.508267810 0.342768700 0.357690350 0.652600640 0.341858060 0.413790000 0.647158780 0.264415760 0.288097110 0.697750780 0.422623480 0.295337040 0.687318950 0.384831960 0.197621890 0.498910530 0.284685840 0.186609250 0.538639100 0.226150860 0.193680610 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) 0.36551297 0.56615583 0.41266104 0.36135416 0.45431596 0.55789650 0.45707385 0.49488304 0.39351854 0.62599340 0.62660982 0.35039810 0.59307161 0.53212626 0.50287751 0.63757205 0.73194465 0.50436256 0.34231599 0.53961854 0.52329657 0.42706346 0.57621377 0.40839334 0.23704440 0.54246293 0.55737778 0.19514184 0.45601041 0.69889258 0.21806513 0.39665123 0.51633300 0.58285106 0.56462558 0.38803855 0.61982435 0.71505144 0.38701100 0.57618688 0.43940670 0.24808600 0.54509454 0.30486928 0.31449229 0.64328382 0.33582279 0.31628771 0.35571886 0.59628232 0.59936663 0.28756009 0.53815556 0.51594631 0.44014955 0.61150977 0.50714945 0.43945982 0.62808966 0.32529457 0.53398812 0.60419546 0.38289771 0.58240474 0.50017716 0.32058377 0.56495472 0.73018889 0.37579729 0.64705702 0.76470701 0.31692743 0.21759980 0.46435374 0.59145560 0.21199350 0.41776145 0.40591280 0.14469755 0.49495229 0.71924203 0.58870601 0.36126726 0.29121320 0.68430387 0.38195702 0.26509150 0.52125036 0.26170440 0.22731240 0.35576529 0.53034280 0.36018880 0.35016442 0.61467516 0.39544532 0.38562366 0.61464448 0.58940758 0.35271441 0.41574736 0.50848951 0.34564379 0.44046621 0.62155554 0.39767095 0.45316075 0.56788458 0.49309548 0.50394395 0.39076615 0.44749031 0.47059138 0.33057477 0.45050726 0.45961297 0.44809633 0.47122667 0.62449584 0.51322588 0.47111047 0.62679187 0.31062847 0.23546014 0.58670077 0.63759137 0.20819326 0.57057335 0.48567143 0.18846042 0.38290173 0.71322604 0.22668376 0.48523561 0.76499409 0.26133563 0.35995423 0.52223012 0.18042524 0.35210605 0.54305172 0.23898131 0.43255014 0.37000758 0.18401560 0.44132482 0.38393170 0.14389392 0.54457545 0.73409613 0.11665914 0.48118839 0.68568717 0.65955684 0.60871873 0.36848021 0.62462282 0.62729164 0.27678678 0.53820858 0.65326460 0.37881412 0.62502740 0.50523927 0.50649338 0.56669828 0.49686220 0.52260069 0.59380287 0.57261746 0.55250733 0.63224626 0.78471083 0.52248874 0.67313638 0.72048961 0.51382698 0.61850615 0.70135854 0.55197879 0.55393181 0.77569518 0.37250755 0.66507419 0.80025702 0.34204611 0.52860729 0.43716525 0.21917216 0.60543470 0.45520223 0.17056076 0.56500752 0.25407551 0.37559767 0.50826781 0.34276870 0.35769035 0.65260064 0.34185806 0.41379000 0.64715878 0.26441576 0.28809711 0.69775078 0.42262348 0.29533704 0.68731895 0.38483196 0.19762189 0.49891053 0.28468584 0.18660925 0.53863910 0.22615086 0.19368061 position of ions in cartesian coordinates (Angst): 10.96538910 11.32311660 6.18991560 10.84062480 9.08631920 8.36844750 13.71221550 9.89766080 5.90277810 18.77980200 12.53219640 5.25597150 17.79214830 10.64252520 7.54316265 19.12716150 14.63889300 7.56543840 10.26947970 10.79237080 7.84944855 12.81190380 11.52427540 6.12590010 7.11133200 10.84925860 8.36066670 5.85425520 9.12020820 10.48338870 6.54195390 7.93302460 7.74499500 17.48553180 11.29251160 5.82057825 18.59473050 14.30102880 5.80516500 17.28560640 8.78813400 3.72129000 16.35283620 6.09738560 4.71738435 19.29851460 6.71645580 4.74431565 10.67156580 11.92564640 8.99049945 8.62680270 10.76311120 7.73919465 13.20448650 12.23019540 7.60724175 13.18379460 12.56179320 4.87941855 16.01964360 12.08390920 5.74346565 17.47214220 10.00354320 4.80875655 16.94864160 14.60377780 5.63695935 19.41171060 15.29414020 4.75391145 6.52799400 9.28707480 8.87183400 6.35980500 8.35522900 6.08869200 4.34092650 9.89904580 10.78863045 17.66118030 7.22534520 4.36819800 20.52911610 7.63914040 3.97637250 15.63751080 5.23408800 3.40968600 10.67295870 10.60685600 5.40283200 10.50493260 12.29350320 5.93167980 11.56870980 12.29288960 8.84111370 10.58143230 8.31494720 7.62734265 10.36931370 8.80932420 9.32333310 11.93012850 9.06321500 8.51826870 14.79286440 10.07887900 5.86149225 13.42470930 9.41182760 4.95862155 13.51521780 9.19225940 6.72144495 14.13680010 12.48991680 7.69838820 14.13331410 12.53583740 4.65942705 7.06380420 11.73401540 9.56387055 6.24579780 11.41146700 7.28507145 5.65381260 7.65803460 10.69839060 6.80051280 9.70471220 11.47491135 7.84006890 7.19908460 7.83345180 5.41275720 7.04212100 8.14577580 7.16943930 8.65100280 5.55011370 5.52046800 8.82649640 5.75897550 4.31681760 10.89150900 11.01144195 3.49977420 9.62376780 10.28530755 19.78670520 12.17437460 5.52720315 18.73868460 12.54583280 4.15180170 16.14625740 13.06529200 5.68221180 18.75082200 10.10478540 7.59740070 17.00094840 9.93724400 7.83901035 17.81408610 11.45234920 8.28760995 18.96738780 15.69421660 7.83733110 20.19409140 14.40979220 7.70740470 18.55518450 14.02717080 8.27968185 16.61795430 15.51390360 5.58761325 19.95222570 16.00514040 5.13069165 15.85821870 8.74330500 3.28758240 18.16304100 9.10404460 2.55841140 16.95022560 5.08151020 5.63396505 15.24803430 6.85537400 5.36535525 19.57801920 6.83716120 6.20685000 19.41476340 5.28831520 4.32145665 20.93252340 8.45246960 4.43005560 20.61956850 7.69663920 2.96432835 14.96731590 5.69371680 2.79913875 16.15917300 4.52301720 2.90520915 -------------------------------------------------------------------------------------------------------- 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 1508472. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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 2396 Maximum index for augmentation-charges 4259 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1512183E+04 (-0.4353977E+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 = 16137.44822301 -Hartree energ DENC = -21654.17001210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14926737 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04234232 eigenvalues EBANDS = -1041.13698280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.18278998 eV energy without entropy = 1512.14044766 energy(sigma->0) = 1512.16867587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258636E+04 (-0.1181661E+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 = 16137.44822301 -Hartree energ DENC = -21654.17001210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14926737 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04480388 eigenvalues EBANDS = -2299.77495032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.54728403 eV energy without entropy = 253.50248014 energy(sigma->0) = 253.53234940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080187E+03 (-0.6042820E+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 = 16137.44822301 -Hartree energ DENC = -21654.17001210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14926737 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02630176 eigenvalues EBANDS = -2907.77516274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.47143052 eV energy without entropy = -354.49773228 energy(sigma->0) = -354.48019777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7857025E+02 (-0.7823504E+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 = 16137.44822301 -Hartree energ DENC = -21654.17001210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14926737 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03354493 eigenvalues EBANDS = -2986.35265290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.04167750 eV energy without entropy = -433.07522243 energy(sigma->0) = -433.05285914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1867749E+01 (-0.1864227E+01) number of electron 184.0000002 magnetization augmentation part 8.2844855 magnetization Broyden mixing: rms(total) = 0.42585E+01 rms(broyden)= 0.42560E+01 rms(prec ) = 0.44178E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -21654.17001210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14926737 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03390807 eigenvalues EBANDS = -2988.22076499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90942646 eV energy without entropy = -434.94333452 energy(sigma->0) = -434.92072914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4577534E+02 (-0.1481696E+02) number of electron 184.0000004 magnetization augmentation part 6.4071906 magnetization Broyden mixing: rms(total) = 0.20789E+01 rms(broyden)= 0.20782E+01 rms(prec ) = 0.21167E+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 = 16137.44822301 -Hartree energ DENC = -22079.06566953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39391258 PAW double counting = 10129.27648163 -9983.77821128 entropy T*S EENTRO = 0.04223596 eigenvalues EBANDS = -2537.69276207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.13408410 eV energy without entropy = -389.17632006 energy(sigma->0) = -389.14816275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3474787E+01 (-0.1252740E+01) number of electron 184.0000005 magnetization augmentation part 6.1097702 magnetization Broyden mixing: rms(total) = 0.10351E+01 rms(broyden)= 0.10349E+01 rms(prec ) = 0.10598E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 1.2927 1.2927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22219.99218957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.61785641 PAW double counting = 15058.45959201 -14913.70672719 entropy T*S EENTRO = 0.04655666 eigenvalues EBANDS = -2400.77431375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.65929683 eV energy without entropy = -385.70585349 energy(sigma->0) = -385.67481571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1426485E+01 (-0.1925807E+00) number of electron 184.0000005 magnetization augmentation part 6.2087357 magnetization Broyden mixing: rms(total) = 0.41853E+00 rms(broyden)= 0.41848E+00 rms(prec ) = 0.43728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 2.3084 1.0831 1.0831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22291.70414799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.56498993 PAW double counting = 17273.15064299 -17128.61399574 entropy T*S EENTRO = 0.04358570 eigenvalues EBANDS = -2331.36381521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.23281172 eV energy without entropy = -384.27639742 energy(sigma->0) = -384.24734029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5290295E+00 (-0.1031404E+00) number of electron 184.0000004 magnetization augmentation part 6.1747195 magnetization Broyden mixing: rms(total) = 0.11951E+00 rms(broyden)= 0.11932E+00 rms(prec ) = 0.13936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3103 2.3098 1.0500 1.0500 0.8311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22376.87458130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87345641 PAW double counting = 18976.12787264 -18831.91067508 entropy T*S EENTRO = 0.02939949 eigenvalues EBANDS = -2249.63918301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70378225 eV energy without entropy = -383.73318174 energy(sigma->0) = -383.71358208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.6720889E-01 (-0.1957090E-01) number of electron 184.0000004 magnetization augmentation part 6.1685308 magnetization Broyden mixing: rms(total) = 0.87167E-01 rms(broyden)= 0.86884E-01 rms(prec ) = 0.10404E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 2.2547 1.3845 1.0334 1.0334 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22390.45369291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20058615 PAW double counting = 19008.26755120 -18864.01388184 entropy T*S EENTRO = 0.04884525 eigenvalues EBANDS = -2236.37590982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63657336 eV energy without entropy = -383.68541861 energy(sigma->0) = -383.65285511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2571271E-01 (-0.1277582E-01) number of electron 184.0000004 magnetization augmentation part 6.1657687 magnetization Broyden mixing: rms(total) = 0.78502E-01 rms(broyden)= 0.78202E-01 rms(prec ) = 0.93602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1714 2.1749 1.7190 1.0710 1.0710 0.6153 0.3774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22404.62308300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45012673 PAW double counting = 18999.24107777 -18854.93159406 entropy T*S EENTRO = 0.04635846 eigenvalues EBANDS = -2222.48367516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61086065 eV energy without entropy = -383.65721911 energy(sigma->0) = -383.62631347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1985916E-01 (-0.1022223E-01) number of electron 184.0000004 magnetization augmentation part 6.1647960 magnetization Broyden mixing: rms(total) = 0.44580E-01 rms(broyden)= 0.44315E-01 rms(prec ) = 0.59586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2544 2.3332 2.3332 1.1334 1.1334 0.9872 0.5310 0.3295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22415.58177710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64415792 PAW double counting = 18995.85982828 -18851.51399645 entropy T*S EENTRO = 0.04796673 eigenvalues EBANDS = -2211.73710948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59100150 eV energy without entropy = -383.63896823 energy(sigma->0) = -383.60699041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1748285E-01 (-0.3830429E-02) number of electron 184.0000004 magnetization augmentation part 6.1652163 magnetization Broyden mixing: rms(total) = 0.38806E-01 rms(broyden)= 0.38710E-01 rms(prec ) = 0.49475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 2.5064 2.5064 1.0932 1.0932 1.0006 1.0006 0.4130 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22436.66933561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01352317 PAW double counting = 18996.40934567 -18852.01108455 entropy T*S EENTRO = 0.05099840 eigenvalues EBANDS = -2191.05689433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57351865 eV energy without entropy = -383.62451705 energy(sigma->0) = -383.59051812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1494968E-02 (-0.2951337E-02) number of electron 184.0000004 magnetization augmentation part 6.1607167 magnetization Broyden mixing: rms(total) = 0.32893E-01 rms(broyden)= 0.32704E-01 rms(prec ) = 0.41378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 3.0725 2.5167 1.1240 1.1240 0.9828 0.9258 0.9258 0.3615 0.3615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22447.75009246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17686650 PAW double counting = 18985.97371658 -18841.56431336 entropy T*S EENTRO = 0.05376144 eigenvalues EBANDS = -2180.15189098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57202368 eV energy without entropy = -383.62578513 energy(sigma->0) = -383.58994416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3710389E-02 (-0.1421465E-02) number of electron 184.0000004 magnetization augmentation part 6.1607578 magnetization Broyden mixing: rms(total) = 0.28851E-01 rms(broyden)= 0.28688E-01 rms(prec ) = 0.35361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 3.2976 2.5195 1.2859 1.2859 1.0007 1.0007 0.8212 0.8212 0.3544 0.3544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22459.65070542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30893093 PAW double counting = 18964.02889832 -18819.59904866 entropy T*S EENTRO = 0.05911310 eigenvalues EBANDS = -2168.41285094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57573407 eV energy without entropy = -383.63484717 energy(sigma->0) = -383.59543844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7187503E-02 (-0.1070170E-02) number of electron 184.0000004 magnetization augmentation part 6.1597756 magnetization Broyden mixing: rms(total) = 0.25153E-01 rms(broyden)= 0.25024E-01 rms(prec ) = 0.30052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2258 3.4280 2.4999 1.2762 1.2072 1.2072 0.9294 0.9294 0.7525 0.5582 0.3478 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22467.03248345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35788164 PAW double counting = 18951.26627276 -18806.83342633 entropy T*S EENTRO = 0.06336611 eigenvalues EBANDS = -2161.09446090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58292157 eV energy without entropy = -383.64628768 energy(sigma->0) = -383.60404361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3148918E-02 (-0.4160785E-03) number of electron 184.0000004 magnetization augmentation part 6.1603574 magnetization Broyden mixing: rms(total) = 0.12939E-01 rms(broyden)= 0.12888E-01 rms(prec ) = 0.17373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2117 3.4696 2.4979 1.3895 1.0751 1.0751 1.1605 1.1605 0.8861 0.5639 0.5639 0.3491 0.3491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22470.43997031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38052913 PAW double counting = 18948.26646806 -18803.83291309 entropy T*S EENTRO = 0.06579763 eigenvalues EBANDS = -2157.71591051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58607049 eV energy without entropy = -383.65186812 energy(sigma->0) = -383.60800303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.4914413E-02 (-0.1392133E-03) number of electron 184.0000004 magnetization augmentation part 6.1597968 magnetization Broyden mixing: rms(total) = 0.10015E-01 rms(broyden)= 0.10002E-01 rms(prec ) = 0.13305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 3.9240 2.4854 1.6882 1.6882 0.8952 0.8952 1.0675 1.0675 0.9217 0.9217 0.4644 0.3472 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22473.56591053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39544029 PAW double counting = 18948.58111249 -18804.14810168 entropy T*S EENTRO = 0.06553752 eigenvalues EBANDS = -2154.60899159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59098491 eV energy without entropy = -383.65652242 energy(sigma->0) = -383.61283075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8142519E-02 (-0.5919755E-03) number of electron 184.0000004 magnetization augmentation part 6.1591281 magnetization Broyden mixing: rms(total) = 0.19519E-01 rms(broyden)= 0.19480E-01 rms(prec ) = 0.21842E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 4.0976 2.5001 1.5830 1.5830 0.9816 0.9816 1.0332 1.0332 0.9981 0.9981 0.5491 0.5491 0.3480 0.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22478.28730037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41535204 PAW double counting = 18946.87833051 -18802.44174584 entropy T*S EENTRO = 0.06447929 eigenvalues EBANDS = -2149.91817165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59912742 eV energy without entropy = -383.66360672 energy(sigma->0) = -383.62062052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3238153E-03 (-0.5676308E-03) number of electron 184.0000004 magnetization augmentation part 6.1594326 magnetization Broyden mixing: rms(total) = 0.10593E-01 rms(broyden)= 0.10565E-01 rms(prec ) = 0.12857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 5.0285 2.5792 2.2826 1.4319 1.1005 1.1005 1.0748 1.0748 0.9275 0.9275 0.6416 0.6416 0.4904 0.3478 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22478.28311932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41497535 PAW double counting = 18944.22604124 -18799.78879141 entropy T*S EENTRO = 0.06550033 eigenvalues EBANDS = -2149.92333840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59880361 eV energy without entropy = -383.66430394 energy(sigma->0) = -383.62063705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.7830192E-02 (-0.1481138E-03) number of electron 184.0000004 magnetization augmentation part 6.1595119 magnetization Broyden mixing: rms(total) = 0.59337E-02 rms(broyden)= 0.59018E-02 rms(prec ) = 0.69685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3458 5.7659 2.6936 2.4046 1.0746 1.0746 1.1894 1.0692 1.0692 0.9583 0.9583 0.7168 0.7168 0.6405 0.5057 0.3478 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22481.61197349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42030886 PAW double counting = 18944.44645348 -18800.00721376 entropy T*S EENTRO = 0.06573346 eigenvalues EBANDS = -2146.60987095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60663380 eV energy without entropy = -383.67236726 energy(sigma->0) = -383.62854495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.2503596E-02 (-0.8884489E-04) number of electron 184.0000004 magnetization augmentation part 6.1588548 magnetization Broyden mixing: rms(total) = 0.45185E-02 rms(broyden)= 0.45001E-02 rms(prec ) = 0.53660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 5.9571 2.8086 2.4304 1.3800 1.3800 1.1726 1.0505 1.0505 0.9042 0.9042 0.7445 0.7445 0.6575 0.6575 0.4791 0.3478 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22482.63284993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42357836 PAW double counting = 18945.07054610 -18800.63203250 entropy T*S EENTRO = 0.06512681 eigenvalues EBANDS = -2145.59343484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60913740 eV energy without entropy = -383.67426420 energy(sigma->0) = -383.63084633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4475940E-02 (-0.4499081E-04) number of electron 184.0000004 magnetization augmentation part 6.1589400 magnetization Broyden mixing: rms(total) = 0.41490E-02 rms(broyden)= 0.41462E-02 rms(prec ) = 0.49261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 6.8089 3.2696 2.4049 1.5611 1.5611 1.0726 1.0726 1.0627 1.0627 1.0591 0.8113 0.8113 0.6878 0.6878 0.7217 0.4891 0.3478 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22482.99285272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41347958 PAW double counting = 18947.62319621 -18803.18438909 entropy T*S EENTRO = 0.06523721 eigenvalues EBANDS = -2145.22821313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61361334 eV energy without entropy = -383.67885055 energy(sigma->0) = -383.63535907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4092523E-02 (-0.2966907E-04) number of electron 184.0000004 magnetization augmentation part 6.1590752 magnetization Broyden mixing: rms(total) = 0.24546E-02 rms(broyden)= 0.24299E-02 rms(prec ) = 0.28471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 7.2513 3.3704 2.3597 1.8968 1.2012 1.2012 0.9927 0.9927 1.0956 1.0956 0.9937 0.9098 0.6448 0.6448 0.7475 0.7058 0.3478 0.3478 0.4914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22483.75438480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40678343 PAW double counting = 18950.01389960 -18805.57392083 entropy T*S EENTRO = 0.06540580 eigenvalues EBANDS = -2144.46541765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61770586 eV energy without entropy = -383.68311166 energy(sigma->0) = -383.63950779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1020988E-02 (-0.4781103E-05) number of electron 184.0000004 magnetization augmentation part 6.1589901 magnetization Broyden mixing: rms(total) = 0.16789E-02 rms(broyden)= 0.16784E-02 rms(prec ) = 0.19707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 7.4689 3.5587 2.1826 2.1826 1.4215 1.4215 1.0072 1.0072 1.0538 1.0538 1.0131 1.0131 0.8440 0.8440 0.6621 0.6621 0.7043 0.3478 0.3478 0.4912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22483.92754072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40503354 PAW double counting = 18949.68972647 -18805.24946530 entropy T*S EENTRO = 0.06535456 eigenvalues EBANDS = -2144.29176400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61872685 eV energy without entropy = -383.68408141 energy(sigma->0) = -383.64051170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1266918E-02 (-0.7111657E-05) number of electron 184.0000004 magnetization augmentation part 6.1589498 magnetization Broyden mixing: rms(total) = 0.12224E-02 rms(broyden)= 0.12161E-02 rms(prec ) = 0.14404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 7.7568 4.1045 2.5069 2.5069 1.4896 1.4896 0.9914 0.9914 1.1032 1.0721 1.0721 1.0165 1.0165 0.6562 0.6562 0.7701 0.7701 0.7039 0.3478 0.3478 0.4909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22483.98423157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40209339 PAW double counting = 18948.95676090 -18804.51637541 entropy T*S EENTRO = 0.06529838 eigenvalues EBANDS = -2144.23346806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61999376 eV energy without entropy = -383.68529215 energy(sigma->0) = -383.64175989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.8841185E-03 (-0.7132121E-05) number of electron 184.0000004 magnetization augmentation part 6.1589658 magnetization Broyden mixing: rms(total) = 0.13729E-02 rms(broyden)= 0.13680E-02 rms(prec ) = 0.15172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 8.0057 4.3583 2.5214 2.5214 1.5917 1.5917 0.9793 0.9793 0.9920 0.9920 1.1054 1.1054 1.0675 0.6623 0.6623 0.8242 0.8242 0.7362 0.7362 0.3478 0.3478 0.4908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22484.02646461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40091081 PAW double counting = 18949.21412587 -18804.77368388 entropy T*S EENTRO = 0.06545399 eigenvalues EBANDS = -2144.19114865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62087788 eV energy without entropy = -383.68633187 energy(sigma->0) = -383.64269588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2842306E-03 (-0.5550276E-05) number of electron 184.0000004 magnetization augmentation part 6.1588716 magnetization Broyden mixing: rms(total) = 0.72369E-03 rms(broyden)= 0.71759E-03 rms(prec ) = 0.84289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5603 8.1421 4.8344 2.7398 2.4618 1.4553 1.4553 1.5078 1.5078 0.9992 0.9992 1.0929 1.0929 1.0729 0.6573 0.6573 0.8132 0.8132 0.8323 0.8323 0.7338 0.3478 0.3478 0.4908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22484.13864527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40126277 PAW double counting = 18949.25116389 -18804.81077202 entropy T*S EENTRO = 0.06531828 eigenvalues EBANDS = -2144.07941836 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62116211 eV energy without entropy = -383.68648039 energy(sigma->0) = -383.64293487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.2834514E-03 (-0.2799314E-05) number of electron 184.0000004 magnetization augmentation part 6.1588683 magnetization Broyden mixing: rms(total) = 0.91527E-03 rms(broyden)= 0.91431E-03 rms(prec ) = 0.10112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 8.2158 4.9541 2.7730 2.4721 1.5295 1.5295 1.6860 0.9922 0.9922 1.2511 1.1210 0.9804 0.9804 0.9565 0.9565 0.6587 0.6587 0.7969 0.7969 0.7070 0.3478 0.3478 0.4908 0.5620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22484.14771340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40105523 PAW double counting = 18949.19668716 -18804.75630321 entropy T*S EENTRO = 0.06532124 eigenvalues EBANDS = -2144.07042120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62144557 eV energy without entropy = -383.68676681 energy(sigma->0) = -383.64321931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5198272E-04 (-0.9108212E-06) number of electron 184.0000004 magnetization augmentation part 6.1588919 magnetization Broyden mixing: rms(total) = 0.48766E-03 rms(broyden)= 0.48648E-03 rms(prec ) = 0.52646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5385 8.3140 5.1017 2.8244 2.5717 1.5024 1.5024 1.6448 1.1365 1.1365 1.0073 1.0073 1.3165 1.0530 1.0530 1.0102 0.6582 0.6582 0.7821 0.7821 0.7535 0.7535 0.7060 0.3478 0.3478 0.4908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22484.13344565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40095759 PAW double counting = 18949.02353290 -18804.58319205 entropy T*S EENTRO = 0.06535954 eigenvalues EBANDS = -2144.08463848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62149755 eV energy without entropy = -383.68685709 energy(sigma->0) = -383.64328406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.6267080E-04 (-0.6399468E-06) number of electron 184.0000004 magnetization augmentation part 6.1588945 magnetization Broyden mixing: rms(total) = 0.31842E-03 rms(broyden)= 0.31695E-03 rms(prec ) = 0.36549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 8.4142 5.4037 2.8890 2.5253 2.0219 1.4626 1.4626 1.4835 1.0125 1.0125 1.0502 1.0502 1.0520 1.0520 1.0301 0.8683 0.8683 0.6590 0.6590 0.8334 0.7634 0.7634 0.7477 0.3478 0.3478 0.4908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22484.13606766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40089542 PAW double counting = 18948.74769647 -18804.30739097 entropy T*S EENTRO = 0.06538328 eigenvalues EBANDS = -2144.08200537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62156022 eV energy without entropy = -383.68694350 energy(sigma->0) = -383.64335465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4686997E-04 (-0.1942538E-06) number of electron 184.0000004 magnetization augmentation part 6.1588925 magnetization Broyden mixing: rms(total) = 0.16275E-03 rms(broyden)= 0.16132E-03 rms(prec ) = 0.19138E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5648 8.5109 5.6888 3.1782 2.5142 2.2567 1.4779 1.4779 1.3280 1.3280 1.0144 1.0144 1.0353 1.0353 1.0727 1.0727 0.6591 0.6591 0.9207 0.9207 0.8504 0.8504 0.7430 0.7430 0.7105 0.3478 0.3478 0.4908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22484.14736909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40086540 PAW double counting = 18948.68979175 -18804.24948783 entropy T*S EENTRO = 0.06536176 eigenvalues EBANDS = -2144.07069768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62160709 eV energy without entropy = -383.68696885 energy(sigma->0) = -383.64339434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4207861E-04 (-0.1959711E-06) number of electron 184.0000004 magnetization augmentation part 6.1589067 magnetization Broyden mixing: rms(total) = 0.24875E-03 rms(broyden)= 0.24839E-03 rms(prec ) = 0.27842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5999 8.7318 6.0013 3.5994 2.4462 2.4462 1.8104 1.4368 1.4368 1.0278 1.0278 1.0393 1.0393 1.2302 1.2302 1.0440 1.0440 0.9272 0.9272 0.6591 0.6591 0.8058 0.8058 0.7490 0.7490 0.7380 0.3478 0.3478 0.4908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22484.14294761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40082114 PAW double counting = 18948.64760259 -18804.20727662 entropy T*S EENTRO = 0.06538135 eigenvalues EBANDS = -2144.07515862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62164917 eV energy without entropy = -383.68703052 energy(sigma->0) = -383.64344295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2152326E-04 (-0.1619308E-06) number of electron 184.0000004 magnetization augmentation part 6.1589017 magnetization Broyden mixing: rms(total) = 0.72783E-04 rms(broyden)= 0.71879E-04 rms(prec ) = 0.83111E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6054 8.8029 6.1663 3.7256 2.4384 2.4384 1.4838 1.4838 1.6140 1.6140 1.0315 1.0315 1.0368 1.0368 1.3377 1.1006 1.1006 0.6591 0.6591 0.9318 0.9318 0.8307 0.8307 0.3478 0.3478 0.7819 0.7819 0.7916 0.7294 0.4908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22484.15538254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40093336 PAW double counting = 18948.71485969 -18804.27453202 entropy T*S EENTRO = 0.06536543 eigenvalues EBANDS = -2144.06284320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62167069 eV energy without entropy = -383.68703612 energy(sigma->0) = -383.64345917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9839423E-05 (-0.6750554E-07) number of electron 184.0000004 magnetization augmentation part 6.1589017 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16137.44822301 -Hartree energ DENC = -22484.15826009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40098183 PAW double counting = 18948.75114009 -18804.31083256 entropy T*S EENTRO = 0.06535744 eigenvalues EBANDS = -2144.05999584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62168053 eV energy without entropy = -383.68703797 energy(sigma->0) = -383.64346634 -------------------------------------------------------------------------------------------------------- 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 -57.0997 2 -57.1736 3 -57.2364 4 -57.9689 5 -57.8584 6 -58.3122 7 -92.7857 8 -92.8391 9 -93.1869 10 -93.0388 11 -93.0094 12 -93.5670 13 -93.9072 14 -93.3657 15 -93.0485 16 -93.0407 17 -79.0309 18 -79.6997 19 -79.8046 20 -79.4321 21 -79.9947 22 -80.1161 23 -80.9200 24 -80.5777 25 -72.2251 26 -72.4088 27 -72.5791 28 -72.1126 29 -72.4645 30 -72.5318 31 -41.2342 32 -41.1429 33 -43.1324 34 -41.0027 35 -40.9763 36 -41.0271 37 -41.0694 38 -41.0841 39 -41.0917 40 -44.1196 41 -43.6759 42 -39.9512 43 -39.8639 44 -40.0478 45 -40.0311 46 -39.9533 47 -40.0265 48 -43.1022 49 -43.1183 50 -43.2407 51 -43.2541 52 -42.0702 53 -42.0036 54 -43.8291 55 -41.6525 56 -41.6060 57 -41.7005 58 -42.1259 59 -42.0995 60 -42.0771 61 -45.2150 62 -44.9928 63 -40.1234 64 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cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4683.05643 5596.87084 5857.50853 1742.37373 965.18932 -2187.69957 Hartree 6432.63248 7669.29851 8382.20566 1478.35995 793.73239 -2005.05317 E(xc) -723.15197 -723.91109 -725.15570 0.69797 0.41250 -0.20527 Local -13049.49305-15244.10258-16275.63891 -3195.20014 -1731.30812 4196.71495 n-local -65.52635 -62.65648 -66.40465 0.68131 0.40340 0.50527 augment 8.21100 9.79923 13.50216 -1.32964 -1.10466 -0.09552 Kinetic 2692.08226 2730.47199 2789.55740 -24.45698 -27.43825 -4.16579 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.4264443 -11.4668550 -11.6627513 1.1261948 -0.1134141 0.0009017 in kB -1.6780928 -2.0413261 -2.0761995 0.2004849 -0.0201900 0.0001605 external PRESSURE = -1.9318728 kB Pullay stress 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0.193E-04 -.474E+02 0.599E+01 0.874E+02 0.481E+02 -.564E+01 -.945E+02 -.694E+00 -.353E+00 0.714E+01 -.254E-04 0.317E-04 -.516E-04 0.598E+02 -.422E+01 0.612E+02 -.647E+02 0.745E+01 -.655E+02 0.484E+01 -.322E+01 0.428E+01 -.525E-04 0.510E-04 -.398E-04 -.313E+02 0.783E+02 0.505E+02 0.350E+02 -.835E+02 -.541E+02 -.366E+01 0.513E+01 0.353E+01 0.510E-06 -.145E-04 -.446E-04 ----------------------------------------------------------------------------------------------- -.104E+03 -.541E+02 0.649E+01 -.462E-12 0.142E-13 -.568E-12 0.104E+03 0.541E+02 -.650E+01 0.783E-03 0.289E-02 0.284E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.96539 11.32312 6.18992 -0.072572 -0.012391 0.031161 10.84062 9.08632 8.36845 -0.059761 0.035011 -0.032440 13.71222 9.89766 5.90278 -0.001956 -0.013808 0.014845 18.77980 12.53220 5.25597 0.032022 0.043441 -0.004330 17.79215 10.64253 7.54316 0.001069 0.008731 0.008704 19.12716 14.63889 7.56544 0.018859 0.007472 -0.001525 10.26948 10.79237 7.84945 0.312755 0.057467 0.037190 12.81190 11.52428 6.12590 -0.048641 -0.010395 0.003459 7.11133 10.84926 8.36067 0.211114 0.125331 -0.106373 5.85426 9.12021 10.48339 0.045162 -0.036437 0.067639 6.54195 7.93302 7.74500 0.040156 -0.065908 0.007857 17.48553 11.29251 5.82058 0.052260 -0.055245 -0.039761 18.59473 14.30103 5.80517 0.033689 0.002038 0.000575 17.28561 8.78813 3.72129 0.031292 -0.095157 0.002668 16.35284 6.09739 4.71738 0.086155 0.111947 0.067548 19.29851 6.71646 4.74432 0.091974 0.030308 -0.060501 10.67157 11.92565 8.99050 0.015240 -0.011157 -0.036839 8.62680 10.76311 7.73919 -0.409489 -0.026903 0.066498 13.20449 12.23020 7.60724 0.021395 -0.043432 -0.033228 13.18379 12.56179 4.87942 0.024671 -0.055925 -0.024353 16.01964 12.08391 5.74347 -0.003684 0.048528 0.012634 17.47214 10.00354 4.80876 -0.025326 0.112028 0.060878 16.94864 14.60378 5.63696 0.015021 0.001210 -0.004015 19.41171 15.29414 4.75391 0.045626 0.044635 0.006278 6.52799 9.28707 8.87183 -0.035946 -0.056893 0.008167 6.35980 8.35523 6.08869 -0.042903 0.024984 0.001203 4.34093 9.89905 10.78863 -0.021636 0.005902 -0.035669 17.66118 7.22535 4.36820 -0.109854 -0.006012 -0.025285 20.52912 7.63914 3.97637 -0.008664 -0.012119 -0.043078 15.63751 5.23409 3.40969 0.000972 0.029729 0.028753 10.67296 10.60686 5.40283 -0.015706 0.019605 0.008843 10.50493 12.29350 5.93168 -0.003604 -0.027341 -0.000585 11.56871 12.29289 8.84111 -0.067530 -0.042097 0.008453 10.58143 8.31495 7.62734 0.002850 -0.013390 0.007082 10.36931 8.80932 9.32333 -0.008087 -0.019539 0.018107 11.93013 9.06322 8.51827 0.005730 0.004169 0.005374 14.79286 10.07888 5.86149 -0.027767 -0.065182 0.000590 13.42471 9.41183 4.95862 -0.047703 -0.003482 -0.011819 13.51522 9.19226 6.72144 -0.050885 -0.020530 0.025405 14.13680 12.48992 7.69839 0.003167 -0.036836 0.000693 14.13331 12.53584 4.65943 0.008597 -0.035947 -0.018838 7.06380 11.73402 9.56387 -0.016418 -0.004085 0.006753 6.24580 11.41147 7.28507 -0.014757 -0.009193 0.007082 5.65381 7.65803 10.69839 0.004612 0.016717 -0.008264 6.80051 9.70471 11.47491 -0.003024 -0.003900 -0.024214 7.84007 7.19908 7.83345 -0.024898 0.020006 0.005717 5.41276 7.04212 8.14578 -0.000729 0.017626 -0.005869 7.16944 8.65100 5.55011 0.028674 0.005731 -0.017676 5.52047 8.82650 5.75898 0.004730 -0.001410 -0.002973 4.31682 10.89151 11.01144 0.005638 0.014242 0.006833 3.49977 9.62377 10.28531 0.008653 -0.002285 0.008435 19.78671 12.17437 5.52720 0.027855 0.012240 -0.007593 18.73868 12.54583 4.15180 0.025871 0.006213 -0.008170 16.14626 13.06529 5.68221 -0.019390 -0.030891 -0.003179 18.75082 10.10479 7.59740 0.007316 -0.004492 -0.000040 17.00095 9.93724 7.83901 -0.016870 0.005043 -0.010673 17.81409 11.45235 8.28761 0.000532 0.012521 0.011243 18.96739 15.69422 7.83733 0.008196 0.000991 0.005374 20.19409 14.40979 7.70740 0.014109 0.003685 0.022169 18.55518 14.02717 8.27968 0.003771 -0.000221 -0.017375 16.61795 15.51390 5.58761 0.021092 0.006862 -0.003560 19.95223 16.00514 5.13069 0.004606 0.009991 -0.017831 15.85822 8.74330 3.28758 -0.019490 0.008546 -0.001782 18.16304 9.10404 2.55841 0.000383 0.014755 0.000079 16.95023 5.08151 5.63397 -0.013035 -0.013761 -0.002723 15.24803 6.85537 5.36536 -0.030801 -0.013691 -0.005044 19.57802 6.83716 6.20685 0.000197 0.002915 0.010930 19.41476 5.28832 4.32146 -0.024951 0.000227 0.007787 20.93252 8.45247 4.43006 -0.006717 0.015775 0.005224 20.61957 7.69664 2.96433 -0.008518 -0.005244 0.076487 14.96732 5.69372 2.79914 -0.029540 0.010913 -0.026002 16.15917 4.52302 2.90521 0.024840 -0.042236 -0.033109 ----------------------------------------------------------------------------------- total drift: 0.018317 0.013052 -0.011857 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6216805301 eV energy without entropy= -383.6870379719 energy(sigma->0) = -383.64346634 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.180 2 0.672 1.504 0.017 2.194 3 0.673 1.508 0.017 2.198 4 0.671 1.495 0.013 2.179 5 0.672 1.506 0.017 2.195 6 0.671 1.505 0.017 2.194 7 0.667 0.960 0.335 1.962 8 0.673 0.961 0.315 1.949 9 0.673 0.965 0.274 1.912 10 0.679 0.981 0.235 1.896 11 0.680 0.981 0.236 1.896 12 0.664 0.958 0.336 1.958 13 0.672 0.959 0.317 1.949 14 0.671 0.964 0.277 1.913 15 0.678 0.982 0.236 1.896 16 0.678 0.979 0.240 1.897 17 1.244 2.948 0.011 4.202 18 1.233 2.980 0.004 4.218 19 1.244 2.944 0.010 4.198 20 1.248 2.939 0.011 4.198 21 1.244 2.950 0.010 4.204 22 1.230 2.989 0.004 4.222 23 1.239 2.961 0.009 4.209 24 1.245 2.945 0.011 4.201 25 0.977 2.187 0.006 3.170 26 0.962 2.239 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.197 0.006 3.176 29 0.958 2.246 0.013 3.217 30 0.964 2.236 0.014 3.214 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 0.164 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.153 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 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.144 0.006 0.000 0.151 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 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 55.80 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508472. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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): 309.061 User time (sec): 303.747 System time (sec): 5.314 Elapsed time (sec): 309.146 Maximum memory used (kb): 2924560. Average memory used (kb): N/A Minor page faults: 248028 Major page faults: 0 Voluntary context switches: 3666