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 11:24:38 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.226 0.525 0.346- 31 1.10 32 1.10 8 1.83 7 1.86 2 0.280 0.394 0.299- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.150 0.453 0.248- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.658 0.647 0.467- 53 1.10 52 1.11 13 1.92 12 1.96 5 0.572 0.580 0.536- 55 1.08 57 1.10 56 1.14 12 1.86 6 0.585 0.775 0.464- 59 1.10 60 1.11 58 1.11 13 1.93 7 0.279 0.487 0.304- 18 1.65 17 1.65 1 1.86 2 1.86 8 0.180 0.534 0.266- 20 1.66 19 1.67 1 1.83 3 1.87 9 0.364 0.533 0.379- 43 1.49 42 1.50 18 1.64 25 1.75 10 0.441 0.466 0.334- 44 1.51 45 1.61 25 1.75 27 1.85 11 0.384 0.415 0.503- 46 1.47 47 1.48 26 1.72 25 1.78 12 0.612 0.579 0.441- 22 1.66 21 1.68 5 1.86 4 1.96 13 0.639 0.732 0.419- 24 1.67 23 1.68 4 1.92 6 1.93 14 0.628 0.423 0.415- 64 1.47 63 1.50 22 1.63 28 1.76 15 0.558 0.324 0.346- 65 1.50 66 1.50 30 1.73 28 1.79 16 0.555 0.368 0.540- 67 1.49 68 1.50 29 1.74 28 1.76 17 0.293 0.517 0.205- 33 0.98 7 1.65 18 0.311 0.514 0.386- 9 1.64 7 1.65 19 0.206 0.561 0.173- 40 0.97 8 1.67 20 0.145 0.594 0.295- 41 0.97 8 1.66 21 0.582 0.593 0.349- 54 0.99 12 1.68 22 0.633 0.502 0.442- 14 1.63 12 1.66 23 0.630 0.720 0.310- 61 0.96 13 1.68 24 0.679 0.789 0.429- 62 0.95 13 1.67 25 0.395 0.461 0.403- 10 1.75 9 1.75 11 1.78 26 0.358 0.457 0.589- 48 1.01 49 1.02 11 1.72 27 0.436 0.553 0.292- 50 0.99 51 1.18 10 1.85 28 0.579 0.376 0.434- 14 1.76 16 1.76 15 1.79 29 0.591 0.386 0.627- 70 1.01 69 1.01 16 1.74 30 0.592 0.261 0.306- 72 1.01 71 1.02 15 1.73 31 0.216 0.496 0.405- 1 1.10 32 0.237 0.574 0.369- 1 1.10 33 0.269 0.541 0.175- 17 0.98 34 0.275 0.371 0.365- 2 1.10 35 0.312 0.375 0.272- 2 1.10 36 0.253 0.376 0.254- 2 1.10 37 0.123 0.460 0.198- 3 1.10 38 0.134 0.437 0.310- 3 1.10 39 0.172 0.413 0.225- 3 1.10 40 0.187 0.583 0.129- 19 0.97 41 0.117 0.579 0.321- 20 0.97 42 0.371 0.553 0.284- 9 1.50 43 0.374 0.590 0.439- 9 1.49 44 0.483 0.461 0.390- 10 1.51 45 0.446 0.407 0.262- 10 1.61 46 0.353 0.361 0.479- 11 1.47 47 0.425 0.387 0.542- 11 1.48 48 0.327 0.474 0.583- 26 1.01 49 0.374 0.486 0.634- 26 1.02 50 0.462 0.578 0.314- 27 0.99 51 0.406 0.591 0.301- 27 1.18 52 0.651 0.652 0.539- 4 1.11 53 0.694 0.649 0.470- 4 1.10 54 0.593 0.623 0.302- 21 0.99 55 0.583 0.609 0.592- 5 1.08 56 0.564 0.528 0.564- 5 1.14 57 0.539 0.594 0.508- 5 1.10 58 0.583 0.825 0.435- 6 1.11 59 0.585 0.783 0.537- 6 1.10 60 0.553 0.752 0.448- 6 1.11 61 0.633 0.755 0.267- 23 0.96 62 0.680 0.814 0.482- 24 0.95 63 0.635 0.416 0.317- 14 1.50 64 0.665 0.395 0.468- 14 1.47 65 0.517 0.291 0.377- 15 1.50 66 0.549 0.367 0.265- 15 1.50 67 0.519 0.418 0.557- 16 1.49 68 0.536 0.299 0.551- 16 1.50 69 0.595 0.435 0.644- 29 1.01 70 0.619 0.359 0.642- 29 1.01 71 0.616 0.272 0.260- 30 1.02 72 0.601 0.221 0.344- 30 1.01 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) 0.226027020 0.524580280 0.345782530 0.279918830 0.393723390 0.299168330 0.149837710 0.453472140 0.247592790 0.657568630 0.647403640 0.466903420 0.572136890 0.579790560 0.536107880 0.585456560 0.774841850 0.464273650 0.278593250 0.486871330 0.304061700 0.180379710 0.533778500 0.265738250 0.363956870 0.532572630 0.378874830 0.441439560 0.466188360 0.333726950 0.383749910 0.414924440 0.502710440 0.612394190 0.578894510 0.441461610 0.638747250 0.732030230 0.419327330 0.627699420 0.422978980 0.415331070 0.558387000 0.324437450 0.345677640 0.554701970 0.368220550 0.540344550 0.293276800 0.516645940 0.205468390 0.310668800 0.514144560 0.385683330 0.205617220 0.561250430 0.173164080 0.145093240 0.593891300 0.295152940 0.582010900 0.593417880 0.349374720 0.632678680 0.501834350 0.442242410 0.629869730 0.719634570 0.310173240 0.679439900 0.788737680 0.428583480 0.394884170 0.460571820 0.403421010 0.358303720 0.456712570 0.588900830 0.435519760 0.552787760 0.292409560 0.578758710 0.376403420 0.433662110 0.591360780 0.385739200 0.626965460 0.592290980 0.261034270 0.305798550 0.216191870 0.496080310 0.405330750 0.236556510 0.574358120 0.369468490 0.269245190 0.540655060 0.175111080 0.274602880 0.370535880 0.364888170 0.311753550 0.374866540 0.272497650 0.253373060 0.376459530 0.253874700 0.123321900 0.459773370 0.197793130 0.134399580 0.436749380 0.310460420 0.171976920 0.413004510 0.224796090 0.186767990 0.582788850 0.128718580 0.117097750 0.579243980 0.321187840 0.371123000 0.553125670 0.283542400 0.374075820 0.589730330 0.439328070 0.482872790 0.461199540 0.390056440 0.445639730 0.407063490 0.261511340 0.352779630 0.360971680 0.479278580 0.425130660 0.387002870 0.542013150 0.326682760 0.473904880 0.582796220 0.374070700 0.486460430 0.634104200 0.461517180 0.578329270 0.314450110 0.405848840 0.591160750 0.301158890 0.651203780 0.651810390 0.539432410 0.694279860 0.649343480 0.469626990 0.593056450 0.623110730 0.301538270 0.583427510 0.609046700 0.592118540 0.564363970 0.527811850 0.563732120 0.539495050 0.594044320 0.507889310 0.583019570 0.825416490 0.434603870 0.585255460 0.783020850 0.536742050 0.552966540 0.751593560 0.448244160 0.632591020 0.755351480 0.267364890 0.680083150 0.813876510 0.482428240 0.634646630 0.415636510 0.316911000 0.664844340 0.395281320 0.468026580 0.516602720 0.291212830 0.377407680 0.549433290 0.366709400 0.265251140 0.518597520 0.417692670 0.557062920 0.536480390 0.298635540 0.550526220 0.594993920 0.434562080 0.643695950 0.618978570 0.358999150 0.642131570 0.616468170 0.271745270 0.260438610 0.601093510 0.221422780 0.344186110 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) 0.22602702 0.52458028 0.34578253 0.27991883 0.39372339 0.29916833 0.14983771 0.45347214 0.24759279 0.65756863 0.64740364 0.46690342 0.57213689 0.57979056 0.53610788 0.58545656 0.77484185 0.46427365 0.27859325 0.48687133 0.30406170 0.18037971 0.53377850 0.26573825 0.36395687 0.53257263 0.37887483 0.44143956 0.46618836 0.33372695 0.38374991 0.41492444 0.50271044 0.61239419 0.57889451 0.44146161 0.63874725 0.73203023 0.41932733 0.62769942 0.42297898 0.41533107 0.55838700 0.32443745 0.34567764 0.55470197 0.36822055 0.54034455 0.29327680 0.51664594 0.20546839 0.31066880 0.51414456 0.38568333 0.20561722 0.56125043 0.17316408 0.14509324 0.59389130 0.29515294 0.58201090 0.59341788 0.34937472 0.63267868 0.50183435 0.44224241 0.62986973 0.71963457 0.31017324 0.67943990 0.78873768 0.42858348 0.39488417 0.46057182 0.40342101 0.35830372 0.45671257 0.58890083 0.43551976 0.55278776 0.29240956 0.57875871 0.37640342 0.43366211 0.59136078 0.38573920 0.62696546 0.59229098 0.26103427 0.30579855 0.21619187 0.49608031 0.40533075 0.23655651 0.57435812 0.36946849 0.26924519 0.54065506 0.17511108 0.27460288 0.37053588 0.36488817 0.31175355 0.37486654 0.27249765 0.25337306 0.37645953 0.25387470 0.12332190 0.45977337 0.19779313 0.13439958 0.43674938 0.31046042 0.17197692 0.41300451 0.22479609 0.18676799 0.58278885 0.12871858 0.11709775 0.57924398 0.32118784 0.37112300 0.55312567 0.28354240 0.37407582 0.58973033 0.43932807 0.48287279 0.46119954 0.39005644 0.44563973 0.40706349 0.26151134 0.35277963 0.36097168 0.47927858 0.42513066 0.38700287 0.54201315 0.32668276 0.47390488 0.58279622 0.37407070 0.48646043 0.63410420 0.46151718 0.57832927 0.31445011 0.40584884 0.59116075 0.30115889 0.65120378 0.65181039 0.53943241 0.69427986 0.64934348 0.46962699 0.59305645 0.62311073 0.30153827 0.58342751 0.60904670 0.59211854 0.56436397 0.52781185 0.56373212 0.53949505 0.59404432 0.50788931 0.58301957 0.82541649 0.43460387 0.58525546 0.78302085 0.53674205 0.55296654 0.75159356 0.44824416 0.63259102 0.75535148 0.26736489 0.68008315 0.81387651 0.48242824 0.63464663 0.41563651 0.31691100 0.66484434 0.39528132 0.46802658 0.51660272 0.29121283 0.37740768 0.54943329 0.36670940 0.26525114 0.51859752 0.41769267 0.55706292 0.53648039 0.29863554 0.55052622 0.59499392 0.43456208 0.64369595 0.61897857 0.35899915 0.64213157 0.61646817 0.27174527 0.26043861 0.60109351 0.22142278 0.34418611 position of ions in cartesian coordinates (Angst): 6.78081060 10.49160560 5.18673795 8.39756490 7.87446780 4.48752495 4.49513130 9.06944280 3.71389185 19.72705890 12.94807280 7.00355130 17.16410670 11.59581120 8.04161820 17.56369680 15.49683700 6.96410475 8.35779750 9.73742660 4.56092550 5.41139130 10.67557000 3.98607375 10.91870610 10.65145260 5.68312245 13.24318680 9.32376720 5.00590425 11.51249730 8.29848880 7.54065660 18.37182570 11.57789020 6.62192415 19.16241750 14.64060460 6.28990995 18.83098260 8.45957960 6.22996605 16.75161000 6.48874900 5.18516460 16.64105910 7.36441100 8.10516825 8.79830400 10.33291880 3.08202585 9.32006400 10.28289120 5.78524995 6.16851660 11.22500860 2.59746120 4.35279720 11.87782600 4.42729410 17.46032700 11.86835760 5.24062080 18.98036040 10.03668700 6.63363615 18.89609190 14.39269140 4.65259860 20.38319700 15.77475360 6.42875220 11.84652510 9.21143640 6.05131515 10.74911160 9.13425140 8.83351245 13.06559280 11.05575520 4.38614340 17.36276130 7.52806840 6.50493165 17.74082340 7.71478400 9.40448190 17.76872940 5.22068540 4.58697825 6.48575610 9.92160620 6.07996125 7.09669530 11.48716240 5.54202735 8.07735570 10.81310120 2.62666620 8.23808640 7.41071760 5.47332255 9.35260650 7.49733080 4.08746475 7.60119180 7.52919060 3.80812050 3.69965700 9.19546740 2.96689695 4.03198740 8.73498760 4.65690630 5.15930760 8.26009020 3.37194135 5.60303970 11.65577700 1.93077870 3.51293250 11.58487960 4.81781760 11.13369000 11.06251340 4.25313600 11.22227460 11.79460660 6.58992105 14.48618370 9.22399080 5.85084660 13.36919190 8.14126980 3.92267010 10.58338890 7.21943360 7.18917870 12.75391980 7.74005740 8.13019725 9.80048280 9.47809760 8.74194330 11.22212100 9.72920860 9.51156300 13.84551540 11.56658540 4.71675165 12.17546520 11.82321500 4.51738335 19.53611340 13.03620780 8.09148615 20.82839580 12.98686960 7.04440485 17.79169350 12.46221460 4.52307405 17.50282530 12.18093400 8.88177810 16.93091910 10.55623700 8.45598180 16.18485150 11.88088640 7.61833965 17.49058710 16.50832980 6.51905805 17.55766380 15.66041700 8.05113075 16.58899620 15.03187120 6.72366240 18.97773060 15.10702960 4.01047335 20.40249450 16.27753020 7.23642360 19.03939890 8.31273020 4.75366500 19.94533020 7.90562640 7.02039870 15.49808160 5.82425660 5.66111520 16.48299870 7.33418800 3.97876710 15.55792560 8.35385340 8.35594380 16.09441170 5.97271080 8.25789330 17.84981760 8.69124160 9.65543925 18.56935710 7.17998300 9.63197355 18.49404510 5.43490540 3.90657915 18.03280530 4.42845560 5.16279165 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 1424 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1443098E+04 (-0.4416715E+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 = 15125.62975928 -Hartree energ DENC = -20653.29376480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72509719 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04332733 eigenvalues EBANDS = -1098.76959480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1443.09812172 eV energy without entropy = 1443.14144906 energy(sigma->0) = 1443.11256417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1212768E+04 (-0.1136827E+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 = 15125.62975928 -Hartree energ DENC = -20653.29376480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72509719 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01506869 eigenvalues EBANDS = -2311.59611721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.32999534 eV energy without entropy = 230.31492665 energy(sigma->0) = 230.32497244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5907872E+03 (-0.5870052E+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 = 15125.62975928 -Hartree energ DENC = -20653.29376480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72509719 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01304974 eigenvalues EBANDS = -2902.38131847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.45722488 eV energy without entropy = -360.47027462 energy(sigma->0) = -360.46157479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6855268E+02 (-0.6824738E+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 = 15125.62975928 -Hartree energ DENC = -20653.29376480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72509719 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01175197 eigenvalues EBANDS = -2970.93269718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.00990135 eV energy without entropy = -429.02165332 energy(sigma->0) = -429.01381867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1573446E+01 (-0.1570791E+01) number of electron 183.9999982 magnetization augmentation part 8.2612367 magnetization Broyden mixing: rms(total) = 0.42228E+01 rms(broyden)= 0.42203E+01 rms(prec ) = 0.43833E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -20653.29376480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72509719 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01174739 eigenvalues EBANDS = -2972.50613827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.58334703 eV energy without entropy = -430.59509442 energy(sigma->0) = -430.58726283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4535448E+02 (-0.1497986E+02) number of electron 183.9999988 magnetization augmentation part 6.3345210 magnetization Broyden mixing: rms(total) = 0.20628E+01 rms(broyden)= 0.20620E+01 rms(prec ) = 0.21002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 1.1337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21078.54415309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.83005884 PAW double counting = 10002.38325443 -9856.77716640 entropy T*S EENTRO = 0.03237962 eigenvalues EBANDS = -2522.02470043 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.22886216 eV energy without entropy = -385.26124178 energy(sigma->0) = -385.23965537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3323874E+01 (-0.1221438E+01) number of electron 183.9999988 magnetization augmentation part 6.0635840 magnetization Broyden mixing: rms(total) = 0.10332E+01 rms(broyden)= 0.10329E+01 rms(prec ) = 0.10588E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.2760 1.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21213.14127193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.55807604 PAW double counting = 14682.93837120 -14537.94902167 entropy T*S EENTRO = 0.03536015 eigenvalues EBANDS = -2391.21796694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.90498828 eV energy without entropy = -381.94034843 energy(sigma->0) = -381.91677500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1445211E+01 (-0.2064468E+00) number of electron 183.9999989 magnetization augmentation part 6.1474124 magnetization Broyden mixing: rms(total) = 0.42647E+00 rms(broyden)= 0.42642E+00 rms(prec ) = 0.44494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 2.2538 1.0704 1.0704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21288.77673830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.53665917 PAW double counting = 16826.64451612 -16681.86146794 entropy T*S EENTRO = 0.03114749 eigenvalues EBANDS = -2317.90535863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.45977720 eV energy without entropy = -380.49092469 energy(sigma->0) = -380.47015970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5618943E+00 (-0.6287855E-01) number of electron 183.9999989 magnetization augmentation part 6.1217323 magnetization Broyden mixing: rms(total) = 0.10391E+00 rms(broyden)= 0.10382E+00 rms(prec ) = 0.12360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 2.2617 1.0391 1.0391 1.2626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21371.51477235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.62571863 PAW double counting = 18411.14997841 -18266.64912197 entropy T*S EENTRO = 0.05276421 eigenvalues EBANDS = -2238.43391467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.89788286 eV energy without entropy = -379.95064707 energy(sigma->0) = -379.91547093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5210683E-01 (-0.1540026E-01) number of electron 183.9999990 magnetization augmentation part 6.1075523 magnetization Broyden mixing: rms(total) = 0.12846E+00 rms(broyden)= 0.12820E+00 rms(prec ) = 0.14647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 2.2887 1.2322 0.9787 0.9787 0.4465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21394.98043480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.24662131 PAW double counting = 18473.94625383 -18329.39812336 entropy T*S EENTRO = 0.05397798 eigenvalues EBANDS = -2215.58553586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.84577603 eV energy without entropy = -379.89975401 energy(sigma->0) = -379.86376869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2342474E-01 (-0.6539943E-02) number of electron 183.9999989 magnetization augmentation part 6.1082729 magnetization Broyden mixing: rms(total) = 0.71554E-01 rms(broyden)= 0.71154E-01 rms(prec ) = 0.87631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2285 2.0651 1.9658 1.0907 1.0907 0.8234 0.3353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21399.49100945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.32837983 PAW double counting = 18488.37271923 -18343.81361151 entropy T*S EENTRO = 0.05692176 eigenvalues EBANDS = -2211.14721603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.82235129 eV energy without entropy = -379.87927305 energy(sigma->0) = -379.84132521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2905495E-01 (-0.2775107E-02) number of electron 183.9999989 magnetization augmentation part 6.1087729 magnetization Broyden mixing: rms(total) = 0.46147E-01 rms(broyden)= 0.46007E-01 rms(prec ) = 0.60430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 2.3972 2.3972 1.0871 1.0871 0.8445 0.8445 0.2981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21419.33033172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65126012 PAW double counting = 18469.46943037 -18324.83475430 entropy T*S EENTRO = 0.05022488 eigenvalues EBANDS = -2191.67059056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.79329634 eV energy without entropy = -379.84352122 energy(sigma->0) = -379.81003796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1019294E-01 (-0.2199689E-02) number of electron 183.9999990 magnetization augmentation part 6.1070675 magnetization Broyden mixing: rms(total) = 0.50936E-01 rms(broyden)= 0.50837E-01 rms(prec ) = 0.60954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 2.5089 2.5089 1.0865 1.0865 0.9093 0.9093 0.3307 0.3307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21436.56258033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93654893 PAW double counting = 18457.43805396 -18312.76516820 entropy T*S EENTRO = 0.05121947 eigenvalues EBANDS = -2174.75264209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.78310339 eV energy without entropy = -379.83432286 energy(sigma->0) = -379.80017655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3828424E-02 (-0.1207138E-02) number of electron 183.9999989 magnetization augmentation part 6.1055514 magnetization Broyden mixing: rms(total) = 0.19945E-01 rms(broyden)= 0.19782E-01 rms(prec ) = 0.29839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 2.6744 2.6744 1.1263 1.1263 0.9333 0.9333 0.8785 0.3222 0.3770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21444.04119412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04964519 PAW double counting = 18454.01250564 -18309.33039772 entropy T*S EENTRO = 0.05206959 eigenvalues EBANDS = -2167.39336844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.77927497 eV energy without entropy = -379.83134456 energy(sigma->0) = -379.79663150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6416055E-02 (-0.5942873E-03) number of electron 183.9999989 magnetization augmentation part 6.1048141 magnetization Broyden mixing: rms(total) = 0.22069E-01 rms(broyden)= 0.22014E-01 rms(prec ) = 0.28796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 3.3393 2.5333 1.3331 1.3331 1.0348 1.0348 0.8769 0.6197 0.3882 0.3265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21455.50033067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17116156 PAW double counting = 18431.31736060 -18286.62152334 entropy T*S EENTRO = 0.05001967 eigenvalues EBANDS = -2156.07384372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.78569102 eV energy without entropy = -379.83571069 energy(sigma->0) = -379.80236425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8438813E-02 (-0.4635501E-03) number of electron 183.9999989 magnetization augmentation part 6.1027227 magnetization Broyden mixing: rms(total) = 0.11422E-01 rms(broyden)= 0.11366E-01 rms(prec ) = 0.15666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 3.6153 2.5083 1.4832 1.4832 1.0845 1.0845 0.9947 0.7389 0.7389 0.3788 0.3278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21467.09113866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28638716 PAW double counting = 18415.33035143 -18270.62832422 entropy T*S EENTRO = 0.05127554 eigenvalues EBANDS = -2144.61414597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.79412984 eV energy without entropy = -379.84540538 energy(sigma->0) = -379.81122169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9954560E-02 (-0.2768520E-03) number of electron 183.9999989 magnetization augmentation part 6.1029071 magnetization Broyden mixing: rms(total) = 0.82806E-02 rms(broyden)= 0.82573E-02 rms(prec ) = 0.11216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4189 4.6086 2.4832 2.2686 1.2029 1.2029 1.1275 1.1275 0.8621 0.7182 0.7182 0.3275 0.3793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21473.50083592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32216850 PAW double counting = 18410.63100530 -18265.92667769 entropy T*S EENTRO = 0.05090652 eigenvalues EBANDS = -2138.25211598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.80408440 eV energy without entropy = -379.85499092 energy(sigma->0) = -379.82105324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9101996E-02 (-0.1429386E-03) number of electron 183.9999989 magnetization augmentation part 6.1030462 magnetization Broyden mixing: rms(total) = 0.60638E-02 rms(broyden)= 0.60574E-02 rms(prec ) = 0.75852E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 5.2310 2.4925 2.4925 1.1433 1.1433 1.0445 1.0445 1.0621 0.8168 0.8168 0.7573 0.3275 0.3796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21479.56100398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35061710 PAW double counting = 18406.45878675 -18261.75254949 entropy T*S EENTRO = 0.04986041 eigenvalues EBANDS = -2132.23036206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.81318639 eV energy without entropy = -379.86304681 energy(sigma->0) = -379.82980653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4177111E-02 (-0.5232442E-04) number of electron 183.9999989 magnetization augmentation part 6.1028397 magnetization Broyden mixing: rms(total) = 0.47580E-02 rms(broyden)= 0.47492E-02 rms(prec ) = 0.58431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 5.3821 2.7061 2.4533 1.2730 1.2730 1.1068 1.0429 1.0429 0.8964 0.8964 0.3276 0.3794 0.6171 0.6171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21481.27541227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35792453 PAW double counting = 18407.89934438 -18263.19331924 entropy T*S EENTRO = 0.04909020 eigenvalues EBANDS = -2130.52645599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.81736350 eV energy without entropy = -379.86645370 energy(sigma->0) = -379.83372690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4963080E-02 (-0.2081835E-04) number of electron 183.9999989 magnetization augmentation part 6.1026502 magnetization Broyden mixing: rms(total) = 0.33600E-02 rms(broyden)= 0.33580E-02 rms(prec ) = 0.43229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 6.3255 3.1840 2.4244 1.6616 1.2240 1.2240 1.0692 1.0692 0.9479 0.9479 0.7391 0.7391 0.6985 0.3275 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21482.18691912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35341016 PAW double counting = 18412.89146369 -18268.18593459 entropy T*S EENTRO = 0.04884730 eigenvalues EBANDS = -2129.61465890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.82232658 eV energy without entropy = -379.87117388 energy(sigma->0) = -379.83860902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5978875E-02 (-0.3285394E-04) number of electron 183.9999989 magnetization augmentation part 6.1026691 magnetization Broyden mixing: rms(total) = 0.23967E-02 rms(broyden)= 0.23908E-02 rms(prec ) = 0.29768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5634 6.8877 3.4042 2.2313 2.2313 1.1418 1.1418 1.1100 1.1100 1.0033 1.0033 0.8303 0.8303 0.6910 0.6910 0.3276 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21483.51379312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34664541 PAW double counting = 18417.92101732 -18273.21418837 entropy T*S EENTRO = 0.04790059 eigenvalues EBANDS = -2128.28735217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.82830546 eV energy without entropy = -379.87620605 energy(sigma->0) = -379.84427232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.2338628E-02 (-0.2345085E-04) number of electron 183.9999989 magnetization augmentation part 6.1028430 magnetization Broyden mixing: rms(total) = 0.20879E-02 rms(broyden)= 0.20835E-02 rms(prec ) = 0.25079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6015 7.2595 3.7420 2.3121 2.3121 1.4155 1.4155 1.0103 1.0103 1.0711 1.0711 0.8290 0.8290 0.8032 0.7192 0.7192 0.3275 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21483.85034584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34135845 PAW double counting = 18417.40830196 -18272.70042243 entropy T*S EENTRO = 0.04723903 eigenvalues EBANDS = -2127.94824014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83064409 eV energy without entropy = -379.87788312 energy(sigma->0) = -379.84639043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1611800E-02 (-0.5488190E-05) number of electron 183.9999989 magnetization augmentation part 6.1026688 magnetization Broyden mixing: rms(total) = 0.12032E-02 rms(broyden)= 0.12009E-02 rms(prec ) = 0.15639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7034 8.1436 4.4420 2.5743 2.5743 1.6745 1.2883 1.0066 1.0066 1.0418 1.0418 1.0144 0.9436 0.8856 0.8856 0.7152 0.7152 0.3275 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.06648813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34017026 PAW double counting = 18417.96194506 -18273.25454393 entropy T*S EENTRO = 0.04693167 eigenvalues EBANDS = -2127.73173569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83225589 eV energy without entropy = -379.87918756 energy(sigma->0) = -379.84789978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1235798E-02 (-0.7282752E-05) number of electron 183.9999989 magnetization augmentation part 6.1026880 magnetization Broyden mixing: rms(total) = 0.81627E-03 rms(broyden)= 0.81310E-03 rms(prec ) = 0.10566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7606 8.7564 5.3669 2.7191 2.4739 2.0122 1.2541 1.2541 0.9555 0.9555 1.0812 1.0812 0.9455 0.9455 0.3275 0.3795 0.7645 0.7645 0.7072 0.7072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.27607208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33842113 PAW double counting = 18417.14396036 -18272.43658009 entropy T*S EENTRO = 0.04648758 eigenvalues EBANDS = -2127.52117347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83349169 eV energy without entropy = -379.87997927 energy(sigma->0) = -379.84898755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.4367027E-03 (-0.5914671E-05) number of electron 183.9999989 magnetization augmentation part 6.1027433 magnetization Broyden mixing: rms(total) = 0.69958E-03 rms(broyden)= 0.69772E-03 rms(prec ) = 0.85341E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7470 8.8577 5.4610 2.9034 2.5070 1.7939 1.6076 0.9816 0.9816 1.1422 1.1422 0.3275 0.3795 1.0740 0.9595 0.9595 0.7854 0.7138 0.7138 0.8245 0.8245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.34378987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33805984 PAW double counting = 18416.80010764 -18272.09300005 entropy T*S EENTRO = 0.04620632 eigenvalues EBANDS = -2127.45297715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83392839 eV energy without entropy = -379.88013471 energy(sigma->0) = -379.84933050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1352996E-03 (-0.1507947E-05) number of electron 183.9999989 magnetization augmentation part 6.1027573 magnetization Broyden mixing: rms(total) = 0.95606E-03 rms(broyden)= 0.95560E-03 rms(prec ) = 0.10221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6764 8.8076 5.4616 2.8668 2.5184 1.9353 1.4398 1.1753 1.1753 0.9837 0.9837 1.0881 0.9498 0.9498 0.8770 0.8770 0.7596 0.7138 0.7138 0.3795 0.3275 0.2201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.35362039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33801996 PAW double counting = 18416.35970356 -18271.65244702 entropy T*S EENTRO = 0.04611320 eigenvalues EBANDS = -2127.44329787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83406369 eV energy without entropy = -379.88017689 energy(sigma->0) = -379.84943475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2175916E-04 (-0.1203394E-06) number of electron 183.9999989 magnetization augmentation part 6.1027576 magnetization Broyden mixing: rms(total) = 0.88864E-03 rms(broyden)= 0.88862E-03 rms(prec ) = 0.95568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7011 8.8147 5.4848 3.0229 2.4265 2.1147 1.5948 1.2850 1.2850 1.1426 1.1426 0.9614 0.9614 1.0602 0.3275 0.3795 0.8642 0.8642 0.7843 0.7096 0.7096 0.7440 0.7440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.35481363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33806901 PAW double counting = 18416.41299026 -18271.70577790 entropy T*S EENTRO = 0.04612385 eigenvalues EBANDS = -2127.44214191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83408545 eV energy without entropy = -379.88020930 energy(sigma->0) = -379.84946006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1094406E-03 (-0.2780310E-06) number of electron 183.9999989 magnetization augmentation part 6.1027653 magnetization Broyden mixing: rms(total) = 0.45401E-03 rms(broyden)= 0.45378E-03 rms(prec ) = 0.51895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7501 9.2259 6.0888 3.3145 2.5154 2.5154 1.5162 1.5162 1.2256 0.9701 0.9701 1.1171 1.1171 1.0256 1.0256 0.8867 0.8867 0.3275 0.3795 0.7503 0.7503 0.7698 0.6786 0.6786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.36693801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33837384 PAW double counting = 18416.50394516 -18271.79673681 entropy T*S EENTRO = 0.04606351 eigenvalues EBANDS = -2127.43036746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83419489 eV energy without entropy = -379.88025840 energy(sigma->0) = -379.84954939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7863902E-04 (-0.4469467E-06) number of electron 183.9999989 magnetization augmentation part 6.1027499 magnetization Broyden mixing: rms(total) = 0.42716E-03 rms(broyden)= 0.42640E-03 rms(prec ) = 0.46991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7760 9.4972 6.4164 3.6292 2.5036 2.5036 1.6028 1.6028 1.2330 1.2330 0.9957 0.9957 1.1844 1.1196 1.1196 0.3275 0.3795 0.8906 0.8906 0.8147 0.8147 0.7089 0.7089 0.7256 0.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.39162124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33862295 PAW double counting = 18416.69607882 -18271.98901146 entropy T*S EENTRO = 0.04594638 eigenvalues EBANDS = -2127.40575386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83427353 eV energy without entropy = -379.88021991 energy(sigma->0) = -379.84958899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2819881E-04 (-0.6450171E-06) number of electron 183.9999989 magnetization augmentation part 6.1027431 magnetization Broyden mixing: rms(total) = 0.16187E-03 rms(broyden)= 0.16107E-03 rms(prec ) = 0.19158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7574 9.5687 6.5892 3.7679 2.5274 2.5274 1.5905 1.5905 1.1884 1.1884 0.9813 0.9813 1.1552 1.1552 1.1603 0.9988 0.9988 0.3275 0.3795 0.7774 0.7774 0.7830 0.7830 0.7463 0.6959 0.6959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.40478550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33878232 PAW double counting = 18416.66132284 -18271.95426348 entropy T*S EENTRO = 0.04587965 eigenvalues EBANDS = -2127.39270244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83430173 eV energy without entropy = -379.88018138 energy(sigma->0) = -379.84959494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1055696E-04 (-0.1802575E-06) number of electron 183.9999989 magnetization augmentation part 6.1027402 magnetization Broyden mixing: rms(total) = 0.12627E-03 rms(broyden)= 0.12604E-03 rms(prec ) = 0.15322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7426 9.6681 6.7309 3.9101 2.5147 2.5147 1.2397 1.2397 1.5419 1.5419 1.4842 0.9740 0.9740 1.1044 1.1044 0.9954 0.9954 0.3275 0.3795 0.8295 0.8295 0.7226 0.7226 0.7505 0.7505 0.7310 0.7310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.40364904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33870794 PAW double counting = 18416.70616303 -18271.99906047 entropy T*S EENTRO = 0.04586925 eigenvalues EBANDS = -2127.39380788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83431228 eV energy without entropy = -379.88018154 energy(sigma->0) = -379.84960203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1092683E-04 (-0.4892338E-07) number of electron 183.9999989 magnetization augmentation part 6.1027482 magnetization Broyden mixing: rms(total) = 0.93592E-04 rms(broyden)= 0.93541E-04 rms(prec ) = 0.11556E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7999 9.7661 7.1444 4.3815 2.5652 2.5652 2.0361 2.0361 1.3145 1.3145 0.9799 0.9799 1.1365 1.1365 1.2031 1.2031 0.3275 0.3795 0.9518 0.9518 0.9791 0.7670 0.7670 0.7623 0.7028 0.7028 0.7714 0.7714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.40276113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33858180 PAW double counting = 18416.69764046 -18271.99048116 entropy T*S EENTRO = 0.04586036 eigenvalues EBANDS = -2127.39462843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83432321 eV energy without entropy = -379.88018357 energy(sigma->0) = -379.84961000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2105642E-04 (-0.7958349E-07) number of electron 183.9999989 magnetization augmentation part 6.1027533 magnetization Broyden mixing: rms(total) = 0.77904E-04 rms(broyden)= 0.77783E-04 rms(prec ) = 0.86744E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8233 10.1286 7.3730 4.6949 2.6595 2.6595 2.1524 2.1524 1.2132 1.2132 1.4123 1.4123 0.9709 0.9709 1.0270 1.0270 1.0523 1.0523 0.3275 0.3795 0.9442 0.9442 0.7705 0.7705 0.7728 0.7041 0.7041 0.7813 0.7813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.40001572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33857625 PAW double counting = 18416.74966963 -18272.04246950 entropy T*S EENTRO = 0.04584411 eigenvalues EBANDS = -2127.39741392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83434427 eV energy without entropy = -379.88018838 energy(sigma->0) = -379.84962564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6045997E-05 (-0.4042693E-07) number of electron 183.9999989 magnetization augmentation part 6.1027533 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15125.62975928 -Hartree energ DENC = -21484.40119879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33859255 PAW double counting = 18416.77302565 -18272.06583392 entropy T*S EENTRO = 0.04583152 eigenvalues EBANDS = -2127.39623220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.83435031 eV energy without entropy = -379.88018183 energy(sigma->0) = -379.84962748 -------------------------------------------------------------------------------------------------------- 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 -57.3582 2 -57.4630 3 -57.9174 4 -57.9142 5 -57.5884 6 -57.8210 7 -92.9733 8 -93.3420 9 -93.0968 10 -93.5003 11 -92.9484 12 -93.5508 13 -93.6669 14 -93.0973 15 -92.8830 16 -92.8391 17 -79.4550 18 -79.6007 19 -80.4057 20 -80.1765 21 -79.8379 22 -79.8514 23 -80.2598 24 -80.2180 25 -72.1296 26 -72.3678 27 -72.2487 28 -71.9537 29 -72.1625 30 -72.2455 31 -41.6402 32 -41.4952 33 -43.5203 34 -41.2267 35 -41.2020 36 -41.3029 37 -41.7400 38 -41.7661 39 -41.7016 40 -44.6794 41 -44.6034 42 -40.1711 43 -40.0542 44 -40.0143 45 -39.7560 46 -39.8705 47 -40.0240 48 -43.0510 49 -43.0375 50 -43.0370 51 -42.4535 52 -41.7928 53 -41.8131 54 -43.7986 55 -41.6721 56 -41.0829 57 -41.3071 58 -41.4970 59 -41.5446 60 -41.4119 61 -44.7136 62 -44.8989 63 -39.7886 64 -39.7088 65 -39.9188 66 -39.7346 67 -39.7801 68 -39.8354 69 -42.9382 70 -42.9513 71 -42.9518 72 -43.0040 E-fermi : -5.1406 XC(G=0): -1.0229 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9637 2.00000 2 -24.9086 2.00000 3 -24.4374 2.00000 4 -24.4147 2.00000 5 -24.2132 2.00000 6 -24.1211 2.00000 7 -23.7448 2.00000 8 -23.6214 2.00000 9 -20.6145 2.00000 10 -20.4228 2.00000 11 -20.3542 2.00000 12 -20.2814 2.00000 13 -19.4690 2.00000 14 -19.4258 2.00000 15 -17.2103 2.00000 16 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0.028 0.002 -3.206 1.401 -0.058 -0.141 0.004 -0.006 -0.016 -0.001 0.079 -0.058 1.596 -0.007 -0.009 0.139 -0.004 0.006 0.174 -0.141 -0.007 1.606 0.021 -0.004 0.136 0.001 0.009 0.004 -0.009 0.021 1.656 0.006 0.001 0.128 0.012 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001 0.028 -0.016 -0.004 0.136 0.001 -0.001 0.012 -0.000 0.002 -0.001 0.006 0.001 0.128 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4392.18913 4575.42175 6158.00660 490.54544 -588.28007 1139.66395 Hartree 6372.39899 6730.40160 8381.59199 461.77541 -492.66585 1075.61230 E(xc) -722.23581 -722.98652 -722.78496 0.15468 -0.46985 -0.05227 Local -12742.69075-13301.23389-16511.94482 -952.63838 1055.51824 -2204.93493 n-local -65.65496 -61.69152 -64.30194 -2.17373 1.49276 1.72534 augment 10.78652 10.66652 9.39329 -0.01503 1.47873 -0.73586 Kinetic 2739.18595 2735.34116 2721.14731 4.99941 24.37871 -12.83881 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2581948 -21.3181385 -16.1297849 2.6477934 1.4526743 -1.5602813 in kB -0.5800229 -3.7950487 -2.8714195 0.4713594 0.2586047 -0.2777608 external PRESSURE = -2.4154970 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 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-.256E-12 0.433E-12 -.319E+02 0.429E+02 0.181E+02 0.401E-04 0.475E-03 0.751E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.78081 10.49161 5.18674 -0.286350 -0.027902 -0.097073 8.39756 7.87447 4.48752 -0.074773 -0.085236 -0.036379 4.49513 9.06944 3.71389 -0.082051 0.005827 -0.010085 19.72706 12.94807 7.00355 -1.443190 0.654671 0.298590 17.16411 11.59581 8.04162 -0.928375 -1.616466 -0.200480 17.56370 15.49684 6.96410 0.105907 -0.103115 -0.059264 8.35780 9.73743 4.56093 -0.209053 -0.102493 0.151556 5.41139 10.67557 3.98607 -0.028704 -0.064728 0.050564 10.91871 10.65145 5.68312 -0.683603 -0.242899 0.068124 13.24319 9.32377 5.00590 -0.165429 0.411307 -0.473361 11.51250 8.29849 7.54066 0.097305 0.252974 -0.250261 18.37183 11.57789 6.62192 0.621769 -0.070637 -0.148574 19.16242 14.64060 6.28991 -0.647706 0.211535 -0.063929 18.83098 8.45958 6.22997 -0.039316 -0.693108 -0.281291 16.75161 6.48875 5.18516 0.233873 0.310458 -0.110044 16.64106 7.36441 8.10517 0.496912 -0.005801 0.359595 8.79830 10.33292 3.08203 0.008574 -0.029922 0.078027 9.32006 10.28289 5.78525 0.431808 -0.117171 0.407663 6.16852 11.22501 2.59746 -0.190883 0.137907 -0.250793 4.35280 11.87783 4.42729 -0.352743 0.029052 -0.011124 17.46033 11.86836 5.24062 0.634443 0.271654 0.046286 18.98036 10.03669 6.63364 -0.249831 0.661043 -0.261608 18.89609 14.39269 4.65260 0.242224 -0.476746 0.307914 20.38320 15.77475 6.42875 -0.027886 -0.700970 -0.854174 11.84653 9.21144 6.05132 0.022213 0.005621 0.233027 10.74911 9.13425 8.83351 -0.047412 0.403295 0.160507 13.06559 11.05576 4.38614 -1.048865 1.043568 0.256837 17.36276 7.52807 6.50493 -0.203684 -0.090084 -0.067738 17.74082 7.71478 9.40448 -0.428253 -0.044556 -0.295525 17.76873 5.22069 4.58698 -0.093223 0.224529 0.041657 6.48576 9.92161 6.07996 -0.133087 -0.025039 0.030132 7.09670 11.48716 5.54203 -0.074631 0.005553 -0.033295 8.07736 10.81310 2.62667 -0.062544 0.042639 -0.012546 8.23809 7.41072 5.47332 -0.008851 0.036652 -0.029440 9.35261 7.49733 4.08746 -0.029666 0.088066 0.020082 7.60119 7.52919 3.80812 0.029364 -0.077366 0.016016 3.69966 9.19547 2.96690 -0.088838 -0.074815 -0.052346 4.03199 8.73499 4.65691 -0.027111 -0.012355 -0.040004 5.15931 8.26009 3.37194 -0.000404 0.077986 -0.004573 5.60304 11.65578 1.93078 0.132843 -0.075424 0.114319 3.51293 11.58488 4.81782 0.037277 0.103083 -0.035524 11.13369 11.06251 4.25314 -2.053747 -0.420458 0.260337 11.22227 11.79461 6.58992 -0.089116 -0.005620 0.093573 14.48618 9.22399 5.85085 -0.040634 0.179677 -0.320436 13.36919 8.14127 3.92267 -0.323191 1.335122 0.809046 10.58339 7.21943 7.18918 -0.264234 -0.344540 -0.159498 12.75392 7.74006 8.13020 0.253558 0.028511 -0.184142 9.80048 9.47810 8.74194 -0.298723 -0.078049 -0.165837 11.22212 9.72921 9.51156 0.286236 -0.137601 -0.157780 13.84552 11.56659 4.71675 1.914150 0.703485 0.372862 12.17547 11.82322 4.51738 3.446344 -2.965421 -0.815024 19.53611 13.03621 8.09149 -0.236207 0.143266 0.107745 20.82840 12.98687 7.04440 -0.039337 -0.700220 -0.887854 17.79169 12.46221 4.52307 0.001911 -0.319047 0.673670 17.50283 12.18093 8.88178 -0.174929 0.621139 0.420080 16.93092 10.55624 8.45598 0.559812 0.920931 -0.524062 16.18485 11.88089 7.61834 0.089056 0.533519 0.407641 17.49059 16.50833 6.51906 0.254395 -0.117842 -0.057821 17.55766 15.66042 8.05113 0.140070 -0.091337 0.135638 16.58900 15.03187 6.72366 0.356746 -0.290521 -0.044438 18.97773 15.10703 4.01047 0.048350 0.294049 -0.004127 20.40249 16.27753 7.23642 0.048164 0.575799 0.795736 19.03940 8.31273 4.75366 0.091317 0.008050 0.029908 19.94533 7.90563 7.02040 0.207629 -0.352437 0.042526 15.49808 5.82426 5.66112 0.095817 0.147484 0.140272 16.48300 7.33419 3.97877 0.023353 -0.025697 0.134740 15.55793 8.35385 8.35594 -0.108022 0.062398 -0.153960 16.09441 5.97271 8.25789 0.123094 0.151681 -0.097433 17.84982 8.69124 9.65544 0.084834 0.085212 0.145052 18.56936 7.17998 9.63197 0.131281 -0.105576 -0.065676 18.49405 5.43491 3.90658 0.006788 0.010734 0.031758 18.03281 4.42846 5.16279 0.027184 -0.087281 0.076037 ----------------------------------------------------------------------------------- total drift: 0.025087 -0.019790 0.001745 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -379.8343503114 eV energy without entropy= -379.8801818280 energy(sigma->0) = -379.84962748 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.514 0.014 2.201 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.194 4 0.668 1.447 0.013 2.128 5 0.672 1.499 0.017 2.188 6 0.670 1.481 0.017 2.168 7 0.674 0.977 0.340 1.990 8 0.676 0.976 0.327 1.978 9 0.683 0.970 0.287 1.939 10 0.673 0.903 0.200 1.776 11 0.678 0.980 0.234 1.892 12 0.660 0.917 0.310 1.887 13 0.667 0.919 0.297 1.882 14 0.673 0.960 0.276 1.908 15 0.676 0.963 0.225 1.865 16 0.678 0.970 0.231 1.879 17 1.244 2.950 0.010 4.204 18 1.246 2.964 0.007 4.217 19 1.243 2.950 0.010 4.202 20 1.246 2.943 0.011 4.200 21 1.243 2.933 0.009 4.184 22 1.238 2.971 0.005 4.214 23 1.239 2.956 0.010 4.205 24 1.245 2.952 0.011 4.208 25 0.973 2.183 0.006 3.163 26 0.963 2.239 0.014 3.216 27 0.984 2.136 0.014 3.134 28 0.974 2.172 0.006 3.151 29 0.960 2.239 0.014 3.213 30 0.963 2.234 0.014 3.211 31 0.160 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 0.161 0.002 0.000 0.164 35 0.160 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 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.155 0.006 0.000 0.161 42 0.155 0.001 0.000 0.156 43 0.152 0.001 0.000 0.153 44 0.149 0.001 0.000 0.150 45 0.138 0.000 0.000 0.139 46 0.155 0.001 0.000 0.156 47 0.152 0.001 0.000 0.152 48 0.162 0.004 0.000 0.167 49 0.160 0.004 0.000 0.165 50 0.172 0.005 0.000 0.177 51 0.125 0.003 0.000 0.128 52 0.160 0.002 0.000 0.162 53 0.157 0.002 0.000 0.159 54 0.146 0.005 0.000 0.152 55 0.166 0.002 0.000 0.169 56 0.154 0.002 0.000 0.156 57 0.160 0.002 0.000 0.163 58 0.160 0.002 0.000 0.163 59 0.163 0.002 0.000 0.165 60 0.160 0.002 0.000 0.162 61 0.155 0.006 0.000 0.162 62 0.161 0.006 0.000 0.167 63 0.152 0.001 0.000 0.153 64 0.155 0.001 0.000 0.155 65 0.151 0.001 0.000 0.151 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.150 0.001 0.000 0.151 69 0.162 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.09 55.41 2.97 91.47 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 716.676 User time (sec): 644.479 System time (sec): 72.198 Elapsed time (sec): 719.110 Maximum memory used (kb): 1305904. Average memory used (kb): N/A Minor page faults: 404723 Major page faults: 0 Voluntary context switches: 12727