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 10:35:20 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 0.348- 31 1.10 32 1.11 8 1.81 7 1.85 2 0.282 0.393 0.302- 34 1.10 35 1.10 36 1.11 7 1.88 3 0.152 0.453 0.250- 37 1.10 39 1.10 38 1.10 8 1.86 4 0.668 0.645 0.464- 52 1.12 53 1.30 12 2.00 13 2.01 5 0.587 0.572 0.562- 57 1.25 56 1.29 12 2.02 6 0.586 0.773 0.461- 59 1.11 60 1.12 58 1.13 13 2.02 7 0.278 0.487 0.306- 17 1.66 18 1.71 1 1.85 2 1.88 8 0.181 0.534 0.268- 20 1.66 19 1.68 1 1.81 3 1.86 9 0.362 0.526 0.382- 43 1.57 18 1.66 25 1.72 10 0.433 0.458 0.312- 25 1.83 27 1.98 11 0.384 0.414 0.501- 47 1.47 46 1.51 26 1.73 25 1.75 12 0.620 0.578 0.445- 22 1.62 21 1.78 4 2.00 5 2.02 13 0.643 0.730 0.417- 23 1.70 24 1.80 4 2.01 6 2.02 14 0.628 0.425 0.412- 64 1.50 63 1.50 22 1.69 28 1.78 15 0.557 0.326 0.343- 66 1.48 65 1.53 30 1.75 28 1.82 16 0.555 0.367 0.540- 68 1.50 67 1.53 29 1.73 28 1.78 17 0.294 0.515 0.208- 33 0.98 7 1.66 18 0.307 0.519 0.395- 9 1.66 7 1.71 19 0.207 0.562 0.176- 40 0.96 8 1.68 20 0.146 0.594 0.298- 41 0.96 8 1.66 21 0.577 0.600 0.369- 54 0.98 12 1.78 22 0.642 0.504 0.442- 12 1.62 14 1.69 23 0.629 0.723 0.308- 61 0.98 13 1.70 24 0.679 0.802 0.418- 62 1.01 13 1.80 25 0.389 0.451 0.396- 9 1.72 11 1.75 10 1.83 26 0.360 0.454 0.591- 49 1.00 48 1.01 11 1.73 27 0.421 0.538 0.240- 10 1.98 28 0.578 0.379 0.432- 14 1.78 16 1.78 15 1.82 29 0.592 0.384 0.625- 70 1.00 69 1.03 16 1.73 30 0.590 0.261 0.302- 72 1.02 71 1.02 15 1.75 31 0.218 0.496 0.408- 1 1.10 32 0.239 0.573 0.371- 1 1.11 33 0.271 0.541 0.177- 17 0.98 34 0.276 0.370 0.368- 2 1.10 35 0.314 0.375 0.276- 2 1.10 36 0.255 0.376 0.257- 2 1.11 37 0.125 0.459 0.201- 3 1.10 38 0.136 0.436 0.313- 3 1.10 39 0.174 0.412 0.228- 3 1.10 40 0.188 0.583 0.132- 19 0.96 41 0.119 0.578 0.325- 20 0.96 42 0.366 0.552 0.273- 43 0.377 0.586 0.441- 9 1.57 44 0.482 0.477 0.371- 45 0.437 0.381 0.252- 46 0.352 0.355 0.491- 11 1.51 47 0.425 0.388 0.543- 11 1.47 48 0.329 0.474 0.590- 26 1.01 49 0.374 0.485 0.636- 26 1.00 50 0.436 0.587 0.290- 51 0.351 0.628 0.262- 52 0.665 0.658 0.536- 4 1.12 53 0.708 0.668 0.479- 4 1.30 54 0.586 0.620 0.312- 21 0.98 55 0.607 0.628 0.605- 56 0.584 0.527 0.624- 5 1.29 57 0.548 0.567 0.533- 5 1.25 58 0.582 0.824 0.431- 6 1.13 59 0.584 0.783 0.534- 6 1.11 60 0.552 0.750 0.445- 6 1.12 61 0.630 0.757 0.260- 23 0.98 62 0.680 0.820 0.481- 24 1.01 63 0.633 0.414 0.314- 14 1.50 64 0.665 0.391 0.464- 14 1.50 65 0.515 0.291 0.375- 15 1.53 66 0.548 0.367 0.263- 15 1.48 67 0.519 0.419 0.564- 16 1.53 68 0.535 0.298 0.548- 16 1.50 69 0.594 0.433 0.643- 29 1.03 70 0.620 0.359 0.642- 29 1.00 71 0.615 0.272 0.257- 30 1.02 72 0.600 0.221 0.340- 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) 0.225924020 0.524531850 0.347914040 0.281703170 0.393069540 0.302259540 0.151689930 0.452843960 0.250332900 0.668411230 0.644775240 0.464147130 0.587033210 0.571761980 0.562160300 0.585528620 0.772788760 0.460877660 0.278110260 0.486821310 0.306475880 0.181299880 0.533545860 0.267949540 0.361536080 0.525567280 0.381973060 0.433332340 0.457511650 0.312371100 0.383951280 0.413730610 0.500984810 0.619982690 0.577950690 0.444710970 0.642720950 0.730370850 0.416929210 0.628330320 0.424687640 0.412364380 0.557052440 0.325978520 0.343416010 0.554821230 0.367415850 0.540174800 0.294414660 0.515212180 0.207633550 0.306641750 0.518837640 0.395088900 0.207193760 0.561683100 0.176243550 0.146117350 0.593626110 0.298126730 0.576981310 0.599910170 0.368613830 0.641918670 0.503728450 0.441740890 0.628865130 0.723335520 0.307508280 0.679002170 0.802201180 0.418372560 0.389162430 0.450752740 0.395730910 0.360093490 0.454178490 0.590935720 0.420919920 0.537709680 0.239559070 0.578492650 0.378969710 0.432455940 0.592423300 0.383648810 0.624684660 0.590433700 0.261195290 0.302380680 0.217817220 0.495573140 0.408159290 0.238502900 0.573491720 0.371408160 0.270974670 0.540867450 0.176933710 0.276468020 0.370421860 0.368395950 0.313818950 0.374958480 0.275710430 0.255223120 0.375581000 0.256613580 0.125243180 0.459118670 0.200694290 0.136298000 0.436405250 0.313253740 0.173819040 0.412379790 0.227755590 0.188449070 0.582747880 0.132148020 0.118803130 0.578355900 0.325088410 0.366191130 0.551573430 0.272772860 0.376929020 0.586339330 0.441015480 0.481645700 0.477014900 0.371365520 0.437316690 0.380522900 0.252199930 0.352442380 0.355263380 0.490679290 0.424708660 0.387620070 0.542882370 0.329171070 0.474451400 0.590047510 0.374239500 0.485052730 0.635506290 0.436036260 0.586582080 0.289668050 0.351171860 0.627919310 0.261616110 0.664666990 0.658430830 0.536064430 0.708147310 0.667824610 0.479404290 0.585613790 0.619680950 0.311515890 0.606515590 0.627686230 0.605465980 0.583731920 0.527136830 0.624159200 0.547997570 0.566785130 0.533417040 0.581664710 0.824377510 0.431370670 0.583880760 0.782592310 0.533877280 0.552229150 0.750495270 0.444701320 0.630242790 0.756691030 0.259573940 0.679684940 0.820191190 0.481219350 0.632938090 0.413560370 0.313737760 0.664576960 0.391271830 0.464488910 0.514863290 0.290512400 0.374822190 0.547843910 0.366949020 0.263082160 0.519087920 0.418581350 0.564164450 0.535490570 0.298343890 0.548276480 0.594078960 0.433462870 0.642912590 0.620307100 0.359392480 0.642255390 0.615045570 0.271715630 0.257287730 0.599712570 0.221040160 0.339979660 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) 0.22592402 0.52453185 0.34791404 0.28170317 0.39306954 0.30225954 0.15168993 0.45284396 0.25033290 0.66841123 0.64477524 0.46414713 0.58703321 0.57176198 0.56216030 0.58552862 0.77278876 0.46087766 0.27811026 0.48682131 0.30647588 0.18129988 0.53354586 0.26794954 0.36153608 0.52556728 0.38197306 0.43333234 0.45751165 0.31237110 0.38395128 0.41373061 0.50098481 0.61998269 0.57795069 0.44471097 0.64272095 0.73037085 0.41692921 0.62833032 0.42468764 0.41236438 0.55705244 0.32597852 0.34341601 0.55482123 0.36741585 0.54017480 0.29441466 0.51521218 0.20763355 0.30664175 0.51883764 0.39508890 0.20719376 0.56168310 0.17624355 0.14611735 0.59362611 0.29812673 0.57698131 0.59991017 0.36861383 0.64191867 0.50372845 0.44174089 0.62886513 0.72333552 0.30750828 0.67900217 0.80220118 0.41837256 0.38916243 0.45075274 0.39573091 0.36009349 0.45417849 0.59093572 0.42091992 0.53770968 0.23955907 0.57849265 0.37896971 0.43245594 0.59242330 0.38364881 0.62468466 0.59043370 0.26119529 0.30238068 0.21781722 0.49557314 0.40815929 0.23850290 0.57349172 0.37140816 0.27097467 0.54086745 0.17693371 0.27646802 0.37042186 0.36839595 0.31381895 0.37495848 0.27571043 0.25522312 0.37558100 0.25661358 0.12524318 0.45911867 0.20069429 0.13629800 0.43640525 0.31325374 0.17381904 0.41237979 0.22775559 0.18844907 0.58274788 0.13214802 0.11880313 0.57835590 0.32508841 0.36619113 0.55157343 0.27277286 0.37692902 0.58633933 0.44101548 0.48164570 0.47701490 0.37136552 0.43731669 0.38052290 0.25219993 0.35244238 0.35526338 0.49067929 0.42470866 0.38762007 0.54288237 0.32917107 0.47445140 0.59004751 0.37423950 0.48505273 0.63550629 0.43603626 0.58658208 0.28966805 0.35117186 0.62791931 0.26161611 0.66466699 0.65843083 0.53606443 0.70814731 0.66782461 0.47940429 0.58561379 0.61968095 0.31151589 0.60651559 0.62768623 0.60546598 0.58373192 0.52713683 0.62415920 0.54799757 0.56678513 0.53341704 0.58166471 0.82437751 0.43137067 0.58388076 0.78259231 0.53387728 0.55222915 0.75049527 0.44470132 0.63024279 0.75669103 0.25957394 0.67968494 0.82019119 0.48121935 0.63293809 0.41356037 0.31373776 0.66457696 0.39127183 0.46448891 0.51486329 0.29051240 0.37482219 0.54784391 0.36694902 0.26308216 0.51908792 0.41858135 0.56416445 0.53549057 0.29834389 0.54827648 0.59407896 0.43346287 0.64291259 0.62030710 0.35939248 0.64225539 0.61504557 0.27171563 0.25728773 0.59971257 0.22104016 0.33997966 position of ions in cartesian coordinates (Angst): 6.77772060 10.49063700 5.21871060 8.45109510 7.86139080 4.53389310 4.55069790 9.05687920 3.75499350 20.05233690 12.89550480 6.96220695 17.61099630 11.43523960 8.43240450 17.56585860 15.45577520 6.91316490 8.34330780 9.73642620 4.59713820 5.43899640 10.67091720 4.01924310 10.84608240 10.51134560 5.72959590 12.99997020 9.15023300 4.68556650 11.51853840 8.27461220 7.51477215 18.59948070 11.55901380 6.67066455 19.28162850 14.60741700 6.25393815 18.84990960 8.49375280 6.18546570 16.71157320 6.51957040 5.15124015 16.64463690 7.34831700 8.10262200 8.83243980 10.30424360 3.11450325 9.19925250 10.37675280 5.92633350 6.21581280 11.23366200 2.64365325 4.38352050 11.87252220 4.47190095 17.30943930 11.99820340 5.52920745 19.25756010 10.07456900 6.62611335 18.86595390 14.46671040 4.61262420 20.37006510 16.04402360 6.27558840 11.67487290 9.01505480 5.93596365 10.80280470 9.08356980 8.86403580 12.62759760 10.75419360 3.59338605 17.35477950 7.57939420 6.48683910 17.77269900 7.67297620 9.37026990 17.71301100 5.22390580 4.53571020 6.53451660 9.91146280 6.12238935 7.15508700 11.46983440 5.57112240 8.12924010 10.81734900 2.65400565 8.29404060 7.40843720 5.52593925 9.41456850 7.49916960 4.13565645 7.65669360 7.51162000 3.84920370 3.75729540 9.18237340 3.01041435 4.08894000 8.72810500 4.69880610 5.21457120 8.24759580 3.41633385 5.65347210 11.65495760 1.98222030 3.56409390 11.56711800 4.87632615 10.98573390 11.03146860 4.09159290 11.30787060 11.72678660 6.61523220 14.44937100 9.54029800 5.57048280 13.11950070 7.61045800 3.78299895 10.57327140 7.10526760 7.36018935 12.74125980 7.75240140 8.14323555 9.87513210 9.48902800 8.85071265 11.22718500 9.70105460 9.53259435 13.08108780 11.73164160 4.34502075 10.53515580 12.55838620 3.92424165 19.94000970 13.16861660 8.04096645 21.24441930 13.35649220 7.19106435 17.56841370 12.39361900 4.67273835 18.19546770 12.55372460 9.08198970 17.51195760 10.54273660 9.36238800 16.43992710 11.33570260 8.00125560 17.44994130 16.48755020 6.47056005 17.51642280 15.65184620 8.00815920 16.56687450 15.00990540 6.67051980 18.90728370 15.13382060 3.89360910 20.39054820 16.40382380 7.21829025 18.98814270 8.27120740 4.70606640 19.93730880 7.82543660 6.96733365 15.44589870 5.81024800 5.62233285 16.43531730 7.33898040 3.94623240 15.57263760 8.37162700 8.46246675 16.06471710 5.96687780 8.22414720 17.82236880 8.66925740 9.64368885 18.60921300 7.18784960 9.63383085 18.45136710 5.43431260 3.85931595 17.99137710 4.42080320 5.09969490 -------------------------------------------------------------------------------------------------------- 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 563024. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. 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 2397 Maximum index for augmentation-charges 1425 (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) : 0.1400367E+04 (-0.4380365E+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 = 14536.45239913 -Hartree energ DENC = -20135.41068797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.16407969 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05262359 eigenvalues EBANDS = -1065.63607016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1400.36704928 eV energy without entropy = 1400.41967287 energy(sigma->0) = 1400.38459048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1182178E+04 (-0.1106583E+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 = 14536.45239913 -Hartree energ DENC = -20135.41068797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.16407969 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05296653 eigenvalues EBANDS = -2247.91942843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 218.18928114 eV energy without entropy = 218.13631461 energy(sigma->0) = 218.17162563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5575343E+03 (-0.5518004E+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 = 14536.45239913 -Hartree energ DENC = -20135.41068797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.16407969 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2805.41234835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -339.34500951 eV energy without entropy = -339.35660532 energy(sigma->0) = -339.34887478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7346299E+02 (-0.7291101E+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 = 14536.45239913 -Hartree energ DENC = -20135.41068797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.16407969 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2878.87534061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -412.80800176 eV energy without entropy = -412.81959757 energy(sigma->0) = -412.81186703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2006086E+01 (-0.2000887E+01) number of electron 183.9999945 magnetization augmentation part 8.0363310 magnetization Broyden mixing: rms(total) = 0.40170E+01 rms(broyden)= 0.40145E+01 rms(prec ) = 0.41783E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20135.41068797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.16407969 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2880.88142628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.81408743 eV energy without entropy = -414.82568324 energy(sigma->0) = -414.81795270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4015161E+02 (-0.1657581E+02) number of electron 183.9999954 magnetization augmentation part 5.9155438 magnetization Broyden mixing: rms(total) = 0.21332E+01 rms(broyden)= 0.21315E+01 rms(prec ) = 0.21861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9799 0.9799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20540.70048695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.10866890 PAW double counting = 9551.41988645 -9405.32863290 entropy T*S EENTRO = 0.01215577 eigenvalues EBANDS = -2454.86816970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.66247371 eV energy without entropy = -374.67462948 energy(sigma->0) = -374.66652563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2543852E+01 (-0.4252802E+01) number of electron 183.9999956 magnetization augmentation part 5.9409207 magnetization Broyden mixing: rms(total) = 0.12641E+01 rms(broyden)= 0.12627E+01 rms(prec ) = 0.13167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9891 1.2308 0.7474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20618.03482621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.97628276 PAW double counting = 12968.40027762 -12822.42031470 entropy T*S EENTRO = 0.01711175 eigenvalues EBANDS = -2379.75125779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.11862185 eV energy without entropy = -372.13573360 energy(sigma->0) = -372.12432577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) : 0.1993877E+01 (-0.1721080E+01) number of electron 183.9999954 magnetization augmentation part 5.7742660 magnetization Broyden mixing: rms(total) = 0.80891E+00 rms(broyden)= 0.80757E+00 rms(prec ) = 0.84391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1124 1.5842 1.2365 0.5166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20689.77600662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.72165929 PAW double counting = 14752.36653500 -14606.63092089 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -2309.51171226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.12474485 eV energy without entropy = -370.13634075 energy(sigma->0) = -370.12861015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1048893E+01 (-0.5400901E+00) number of electron 183.9999954 magnetization augmentation part 5.8867783 magnetization Broyden mixing: rms(total) = 0.25557E+00 rms(broyden)= 0.25444E+00 rms(prec ) = 0.27477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2092 2.2223 1.0608 1.0608 0.4929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20741.05697422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.58390467 PAW double counting = 16059.98811246 -15914.29469338 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2260.00190169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.07585161 eV energy without entropy = -369.08744742 energy(sigma->0) = -369.07971688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2148275E+00 (-0.8264368E-01) number of electron 183.9999955 magnetization augmentation part 5.8470160 magnetization Broyden mixing: rms(total) = 0.95890E-01 rms(broyden)= 0.95769E-01 rms(prec ) = 0.11083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1836 2.2393 1.2221 0.9839 0.9839 0.4886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20790.84017396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.79976093 PAW double counting = 16736.59459204 -16590.99957033 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2212.12133330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.86102407 eV energy without entropy = -368.87261988 energy(sigma->0) = -368.86488934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3573629E-01 (-0.7183708E-02) number of electron 183.9999955 magnetization augmentation part 5.8414018 magnetization Broyden mixing: rms(total) = 0.63427E-01 rms(broyden)= 0.63408E-01 rms(prec ) = 0.76836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 2.1359 2.1359 1.0618 1.0618 0.8388 0.4877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20807.54919816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.22193118 PAW double counting = 16743.84678587 -16598.21370984 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2195.83679735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.82528777 eV energy without entropy = -368.83688358 energy(sigma->0) = -368.82915304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2320463E-01 (-0.1877384E-02) number of electron 183.9999955 magnetization augmentation part 5.8414064 magnetization Broyden mixing: rms(total) = 0.29015E-01 rms(broyden)= 0.28999E-01 rms(prec ) = 0.42746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.4859 2.4859 0.4873 1.0459 1.0459 1.0182 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20827.18332259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.54244099 PAW double counting = 16678.77181090 -16533.07840760 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2176.56030537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.80208314 eV energy without entropy = -368.81367895 energy(sigma->0) = -368.80594841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6342291E-02 (-0.1510692E-02) number of electron 183.9999955 magnetization augmentation part 5.8409332 magnetization Broyden mixing: rms(total) = 0.18316E-01 rms(broyden)= 0.18296E-01 rms(prec ) = 0.28745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.6241 2.6241 0.4871 1.2557 1.2557 1.0369 1.0369 0.8063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20844.12320206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.83717998 PAW double counting = 16656.78452111 -16511.06606123 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2159.93387917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.79574085 eV energy without entropy = -368.80733666 energy(sigma->0) = -368.79960612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1013423E-01 (-0.1245606E-02) number of electron 183.9999955 magnetization augmentation part 5.8361815 magnetization Broyden mixing: rms(total) = 0.15969E-01 rms(broyden)= 0.15943E-01 rms(prec ) = 0.22079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 2.7510 2.7510 0.4871 1.4359 1.4359 1.0389 1.0389 1.0653 0.8206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20857.44845659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.98093341 PAW double counting = 16634.96033770 -16489.22905980 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2146.77533034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.80587508 eV energy without entropy = -368.81747089 energy(sigma->0) = -368.80974035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1114735E-01 (-0.8593907E-03) number of electron 183.9999955 magnetization augmentation part 5.8394265 magnetization Broyden mixing: rms(total) = 0.12701E-01 rms(broyden)= 0.12662E-01 rms(prec ) = 0.16370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 3.8027 2.6194 2.2321 0.4870 1.1313 1.1313 1.0724 1.0724 0.9610 0.7929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20866.83487325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.05864355 PAW double counting = 16623.64414827 -16477.90005485 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2137.49058669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.81702243 eV energy without entropy = -368.82861824 energy(sigma->0) = -368.82088770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9787052E-02 (-0.6171179E-03) number of electron 183.9999955 magnetization augmentation part 5.8368791 magnetization Broyden mixing: rms(total) = 0.75744E-02 rms(broyden)= 0.75392E-02 rms(prec ) = 0.95359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6253 5.2267 2.5863 2.2660 0.4870 1.1009 1.1009 1.2053 1.0734 1.0734 0.9779 0.7810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20875.50905739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13419116 PAW double counting = 16621.71852603 -16475.97007637 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2128.90609345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.82680948 eV energy without entropy = -368.83840529 energy(sigma->0) = -368.83067475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5255963E-02 (-0.2099761E-03) number of electron 183.9999955 magnetization augmentation part 5.8377350 magnetization Broyden mixing: rms(total) = 0.46263E-02 rms(broyden)= 0.46118E-02 rms(prec ) = 0.59011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6190 5.4992 2.4789 2.4789 1.4819 0.4870 1.0994 1.0994 1.1203 1.1203 0.9556 0.8819 0.7254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20879.15339188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.15457020 PAW double counting = 16618.81356908 -16473.06156948 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2125.29094390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.83206544 eV energy without entropy = -368.84366125 energy(sigma->0) = -368.83593071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8162319E-02 (-0.7607136E-04) number of electron 183.9999955 magnetization augmentation part 5.8370174 magnetization Broyden mixing: rms(total) = 0.27438E-02 rms(broyden)= 0.27407E-02 rms(prec ) = 0.36014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7303 6.4787 2.9713 2.4880 2.0374 0.4870 1.0194 1.0194 1.1559 1.1559 1.0061 1.0061 0.9001 0.7686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20880.75796588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.15324282 PAW double counting = 16627.03385762 -16481.28254198 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2123.69252088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.84022776 eV energy without entropy = -368.85182357 energy(sigma->0) = -368.84409303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5295022E-02 (-0.2942284E-04) number of electron 183.9999955 magnetization augmentation part 5.8369545 magnetization Broyden mixing: rms(total) = 0.15571E-02 rms(broyden)= 0.15566E-02 rms(prec ) = 0.20897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7872 7.2083 3.3439 2.3877 2.2892 0.4870 1.0446 1.0446 1.2530 1.2530 1.0084 1.0084 0.9664 0.9664 0.7603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20881.93771871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.14770337 PAW double counting = 16630.57962451 -16484.82808164 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.51275085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.84552278 eV energy without entropy = -368.85711859 energy(sigma->0) = -368.84938805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2904108E-02 (-0.1981653E-04) number of electron 183.9999955 magnetization augmentation part 5.8369768 magnetization Broyden mixing: rms(total) = 0.14885E-02 rms(broyden)= 0.14858E-02 rms(prec ) = 0.17927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7904 7.5245 3.7510 2.3424 2.3424 1.3300 1.3300 0.4870 1.0048 1.0048 1.1769 1.0299 1.0299 0.8708 0.8708 0.7610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.25873216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13991470 PAW double counting = 16630.32092087 -16484.56898837 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.18724247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.84842689 eV energy without entropy = -368.86002270 energy(sigma->0) = -368.85229216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1408906E-02 (-0.6915091E-05) number of electron 183.9999955 magnetization augmentation part 5.8371530 magnetization Broyden mixing: rms(total) = 0.79193E-03 rms(broyden)= 0.79037E-03 rms(prec ) = 0.99801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8273 7.8047 4.1021 2.4871 2.4871 1.8064 1.0480 1.0480 0.4870 1.1514 1.1514 1.0287 1.0287 0.7616 0.9386 0.9386 0.9678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.34658428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13589132 PAW double counting = 16630.23554840 -16484.48356021 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.09683156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.84983580 eV energy without entropy = -368.86143161 energy(sigma->0) = -368.85370107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9892093E-03 (-0.5631198E-05) number of electron 183.9999955 magnetization augmentation part 5.8370331 magnetization Broyden mixing: rms(total) = 0.69338E-03 rms(broyden)= 0.69265E-03 rms(prec ) = 0.82339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8638 7.9707 4.8373 2.5519 2.5519 1.8947 0.4870 1.0217 1.0217 1.1405 1.1405 1.2098 1.2098 1.0270 1.0270 0.9186 0.9186 0.7561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.41146937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13444903 PAW double counting = 16629.38889668 -16483.63693863 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.03146326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85082501 eV energy without entropy = -368.86242082 energy(sigma->0) = -368.85469028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4235121E-03 (-0.1949489E-05) number of electron 183.9999955 magnetization augmentation part 5.8370289 magnetization Broyden mixing: rms(total) = 0.41050E-03 rms(broyden)= 0.40900E-03 rms(prec ) = 0.48832E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8827 8.2237 5.1947 2.8118 2.6219 2.0153 0.4870 1.0522 1.0522 1.3968 1.2046 1.2046 1.0728 1.0728 0.9782 0.9782 0.8908 0.8784 0.7537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.45573221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13438922 PAW double counting = 16629.30268869 -16483.55105403 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.98724072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85124852 eV energy without entropy = -368.86284433 energy(sigma->0) = -368.85511379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2191809E-03 (-0.1010754E-05) number of electron 183.9999955 magnetization augmentation part 5.8369726 magnetization Broyden mixing: rms(total) = 0.29407E-03 rms(broyden)= 0.29391E-03 rms(prec ) = 0.34252E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8670 8.2974 5.3928 2.8866 2.6175 1.9922 1.5051 1.0887 1.0887 1.0741 1.0741 1.2373 1.2373 0.4870 1.0103 1.0103 0.9686 0.8741 0.8741 0.7562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.48062076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13441510 PAW double counting = 16628.88916437 -16483.13746373 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.96266322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85146770 eV energy without entropy = -368.86306351 energy(sigma->0) = -368.85533297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7988374E-04 (-0.3715195E-06) number of electron 183.9999955 magnetization augmentation part 5.8370310 magnetization Broyden mixing: rms(total) = 0.19981E-03 rms(broyden)= 0.19969E-03 rms(prec ) = 0.24034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8891 8.5116 5.6045 3.0759 2.5465 2.1463 1.7576 0.4870 1.0906 1.0906 1.1329 1.1329 1.2763 1.2763 1.1409 0.9977 0.9977 0.7540 0.9777 0.9207 0.8641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.47522111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13376866 PAW double counting = 16628.86974174 -16483.11784194 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.96769546 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85154758 eV energy without entropy = -368.86314339 energy(sigma->0) = -368.85541285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8206114E-04 (-0.4160701E-06) number of electron 183.9999955 magnetization augmentation part 5.8370668 magnetization Broyden mixing: rms(total) = 0.24054E-03 rms(broyden)= 0.24040E-03 rms(prec ) = 0.25916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8804 8.6426 5.7952 3.3859 2.4457 2.4457 1.7580 1.0740 1.0740 0.4870 1.0461 1.0461 1.3009 1.3009 1.1094 1.1094 1.0282 1.0282 0.9095 0.9095 0.7544 0.8382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.48614795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13376470 PAW double counting = 16628.97271388 -16483.22073519 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.95692562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85162964 eV energy without entropy = -368.86322546 energy(sigma->0) = -368.85549491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2221910E-04 (-0.1282941E-06) number of electron 183.9999955 magnetization augmentation part 5.8370464 magnetization Broyden mixing: rms(total) = 0.14661E-03 rms(broyden)= 0.14658E-03 rms(prec ) = 0.16202E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8804 8.6882 6.0425 3.5857 2.4846 2.4846 1.8630 1.1895 1.1895 1.3938 1.3938 1.0555 1.0555 0.4870 1.0700 1.0700 1.0163 1.0163 0.9437 0.9437 0.8815 0.7502 0.7645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.49696750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13408108 PAW double counting = 16628.97958629 -16483.22769753 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.94635474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85165186 eV energy without entropy = -368.86324767 energy(sigma->0) = -368.85551713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1881686E-04 (-0.1370927E-06) number of electron 183.9999955 magnetization augmentation part 5.8370038 magnetization Broyden mixing: rms(total) = 0.11283E-03 rms(broyden)= 0.11268E-03 rms(prec ) = 0.12405E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8960 8.7166 6.3687 3.9487 2.6337 2.4963 2.0740 1.0989 1.0989 0.4870 1.0802 1.0802 1.1643 1.1643 1.2784 1.2784 1.0047 1.0047 1.0912 1.0912 0.9303 0.9303 0.7542 0.8335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.50168557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13420102 PAW double counting = 16629.01585014 -16483.26401699 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.94171980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85167068 eV energy without entropy = -368.86326649 energy(sigma->0) = -368.85553595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1473778E-04 (-0.6513332E-07) number of electron 183.9999955 magnetization augmentation part 5.8370134 magnetization Broyden mixing: rms(total) = 0.45589E-04 rms(broyden)= 0.45539E-04 rms(prec ) = 0.55691E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9130 8.7407 6.7676 4.2887 2.6353 2.6353 2.1176 1.5554 1.5554 1.1050 1.1050 1.0621 1.0621 0.4870 1.2612 1.1013 1.1013 1.0332 1.0332 0.9459 0.9459 0.9381 0.7545 0.8409 0.8409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.50158134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13403997 PAW double counting = 16629.02698143 -16483.27507600 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.94175001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85168542 eV energy without entropy = -368.86328123 energy(sigma->0) = -368.85555069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1047760E-04 (-0.5309357E-07) number of electron 183.9999955 magnetization augmentation part 5.8370155 magnetization Broyden mixing: rms(total) = 0.80269E-04 rms(broyden)= 0.80234E-04 rms(prec ) = 0.84858E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8953 8.8209 6.9338 4.4708 2.7414 2.5260 2.2077 1.5777 1.5777 1.0218 1.0218 0.4870 1.0920 1.0920 1.0983 1.0983 1.2378 1.0676 1.0676 0.9828 0.9828 0.8938 0.8938 0.9052 0.7541 0.8291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.50377468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13406566 PAW double counting = 16629.03617956 -16483.28428452 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.93958246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85169590 eV energy without entropy = -368.86329171 energy(sigma->0) = -368.85556117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3305016E-05 (-0.1487282E-07) number of electron 183.9999955 magnetization augmentation part 5.8370155 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14536.45239913 -Hartree energ DENC = -20882.50370778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.13404083 PAW double counting = 16629.02347953 -16483.27159631 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2121.93961601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.85169920 eV energy without entropy = -368.86329501 energy(sigma->0) = -368.85556447 -------------------------------------------------------------------------------------------------------- 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 -57.5144 2 -57.7897 3 -58.0317 4 -58.7547 5 -58.7119 6 -57.6202 7 -93.4269 8 -93.4231 9 -94.4017 10 -94.0536 11 -93.2867 12 -94.4824 13 -93.9953 14 -93.6047 15 -93.1958 16 -93.1000 17 -79.7230 18 -80.2759 19 -80.5127 20 -80.2484 21 -80.3466 22 -80.3909 23 -79.9329 24 -79.7760 25 -72.8742 26 -72.6458 27 -72.6758 28 -72.2870 29 -72.3997 30 -72.4283 31 -41.8496 32 -41.6248 33 -43.6686 34 -41.4721 35 -41.4453 36 -41.5630 37 -41.8773 38 -41.9085 39 -41.8547 40 -44.8847 41 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0.134E-04 0.147E-04 0.306E+02 -.613E+01 -.293E+02 -.324E+02 0.773E+01 0.297E+02 0.204E+01 -.192E+01 -.750E+00 0.811E-05 0.141E-05 -.252E-04 0.162E+02 0.571E+02 -.227E+02 -.172E+02 -.597E+02 0.228E+02 0.123E+01 0.277E+01 -.316E+00 0.117E-04 0.185E-05 -.257E-04 -.188E+02 -.503E+02 -.570E+02 0.191E+02 0.561E+02 0.588E+02 -.276E+00 -.652E+01 -.183E+01 0.157E-04 0.283E-04 -.135E-04 -.803E+02 0.538E+02 -.479E+02 0.871E+02 -.579E+02 0.500E+02 -.627E+01 0.367E+01 -.208E+01 0.431E-04 -.184E-04 -.104E-04 -.692E+02 0.119E+02 0.655E+02 0.741E+02 -.104E+02 -.701E+02 -.503E+01 -.141E+01 0.475E+01 0.222E-04 0.287E-04 -.702E-05 -.339E+02 0.851E+02 -.283E+02 0.357E+02 -.906E+02 0.322E+02 -.189E+01 0.568E+01 -.387E+01 0.400E-05 0.687E-05 0.227E-04 ----------------------------------------------------------------------------------------------- 0.166E+02 -.422E+02 -.177E+02 0.355E-13 0.995E-13 -.348E-12 -.166E+02 0.422E+02 0.177E+02 0.916E-03 -.634E-03 -.668E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.77772 10.49064 5.21871 0.072247 -0.047557 0.163789 8.45110 7.86139 4.53389 -0.048722 0.189575 0.039392 4.55070 9.05688 3.75499 -0.143583 0.003683 -0.053451 20.05234 12.89550 6.96221 0.676649 3.675616 0.764144 17.61100 11.43524 8.43240 -0.869058 0.795703 1.314265 17.56586 15.45578 6.91316 -0.002202 0.203243 0.346736 8.34331 9.73643 4.59714 -0.193523 -0.124521 0.173536 5.43900 10.67092 4.01924 -0.200877 0.184485 -0.055099 10.84608 10.51135 5.72960 -0.011544 2.373683 0.621522 12.99997 9.15023 4.68557 1.841743 0.667206 -0.447109 11.51854 8.27461 7.51477 -0.836990 -1.306893 0.790410 18.59948 11.55901 6.67066 -0.977042 0.433790 1.719595 19.28163 14.60742 6.25394 -0.814952 2.577751 -1.033740 18.84991 8.49375 6.18547 0.463662 -0.924478 0.296717 16.71157 6.51957 5.15124 0.256339 -0.160642 0.251156 16.64464 7.34832 8.10262 0.150112 0.526065 0.213154 8.83244 10.30424 3.11450 -0.301723 -0.213482 0.371393 9.19925 10.37675 5.92633 1.854174 -0.554178 -0.893496 6.21581 11.23366 2.64365 -0.037354 -0.142920 0.147953 4.38352 11.87252 4.47190 -0.043077 0.056363 -0.275301 17.30944 11.99820 5.52921 2.214588 -0.739138 1.663508 19.25756 10.07457 6.62611 -0.612043 -1.196268 -1.463131 18.86595 14.46671 4.61262 0.564201 -0.544645 0.128112 20.37007 16.04402 6.27559 -0.920183 -1.631854 1.641249 11.67487 9.01505 5.93596 0.809677 0.833454 -0.951500 10.80280 9.08357 8.86404 -0.565067 0.650121 -0.187489 12.62760 10.75419 3.59339 0.511218 0.217477 4.694289 17.35478 7.57939 6.48684 -0.475462 -0.154163 -0.173744 17.77270 7.67298 9.37027 -0.570116 0.970394 0.044303 17.71301 5.22391 4.53571 0.071171 0.350486 0.112056 6.53452 9.91146 6.12239 -0.256397 0.018178 -0.013503 7.15509 11.46983 5.57112 -0.273944 -0.060682 -0.110954 8.12924 10.81735 2.65401 0.140163 0.020910 0.118717 8.29404 7.40844 5.52594 -0.006468 -0.003527 -0.083258 9.41457 7.49917 4.13566 -0.110163 0.122185 0.052425 7.65669 7.51162 3.84920 0.106273 -0.051530 0.094208 3.75730 9.18237 3.01041 -0.184726 -0.121688 -0.126718 4.08894 8.72810 4.69881 -0.051343 -0.027526 -0.000835 5.21457 8.24760 3.41633 0.028509 0.072948 -0.021403 5.65347 11.65496 1.98222 -0.113239 0.163335 -0.254246 3.56409 11.56712 4.87633 -0.353297 0.021150 0.142889 10.98573 11.03147 4.09159 0.971295 1.592853 -0.668720 11.30787 11.72679 6.61523 -0.239745 -1.119836 -0.727323 14.44937 9.54030 5.57048 -1.830213 -0.894508 -1.226771 13.11950 7.61046 3.78300 -0.231934 2.392310 1.299057 10.57327 7.10527 7.36019 0.185326 0.236329 -0.242381 12.74126 7.75240 8.14324 0.616054 0.072661 -0.339339 9.87513 9.48903 8.85071 -0.732715 -0.385890 -0.577486 11.22719 9.70105 9.53259 1.264752 0.152455 0.268310 13.08109 11.73164 4.34502 -1.534931 -3.567043 -2.406225 10.53516 12.55839 3.92424 -0.114594 -1.412890 0.692691 19.94001 13.16862 8.04097 -1.013348 -0.475425 0.133646 21.24442 13.35649 7.19106 -2.398135 -2.247183 -1.963161 17.56841 12.39362 4.67274 0.220951 0.113844 0.196666 18.19547 12.55372 9.08199 -2.745279 -2.990929 -1.686026 17.51196 10.54274 9.36239 1.121639 2.265736 -2.902423 16.43993 11.33570 8.00126 2.513950 1.394069 1.524278 17.44994 16.48755 6.47056 0.661827 -0.682179 0.017300 17.51642 15.65185 8.00816 0.217207 -0.236461 -0.186986 16.56687 15.00991 6.67052 0.840380 -0.434738 -0.010949 18.90728 15.13382 3.89361 0.177709 -0.234262 0.916685 20.39055 16.40382 7.21829 0.029301 -0.400605 -1.418038 18.98814 8.27121 4.70607 0.123504 0.326509 0.098231 19.93731 7.82544 6.96733 -0.067299 -0.094185 -0.199113 15.44590 5.81025 5.62233 0.484768 0.457785 0.099717 16.43532 7.33898 3.94623 0.013372 0.160913 0.009626 15.57264 8.37163 8.46247 0.248334 -0.324444 -0.411452 16.06472 5.96688 8.22415 0.190987 0.157451 -0.160822 17.82237 8.66926 9.64369 0.064080 -0.691517 -0.039125 18.60921 7.18785 9.63383 0.464909 -0.400761 -0.034790 18.45137 5.43431 3.85932 -0.165929 0.040704 0.141740 17.99138 4.42080 5.09969 -0.123850 0.107128 0.042639 ----------------------------------------------------------------------------------- total drift: 0.008096 0.029167 -0.001509 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -368.8516992011 eV energy without entropy= -368.8632950118 energy(sigma->0) = -368.85556447 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.676 1.523 0.014 2.213 2 0.670 1.497 0.017 2.184 3 0.672 1.511 0.017 2.200 4 0.663 1.340 0.011 2.014 5 0.653 1.254 0.009 1.916 6 0.667 1.435 0.016 2.118 7 0.676 0.957 0.313 1.946 8 0.677 0.985 0.332 1.994 9 0.674 0.880 0.261 1.815 10 0.676 0.780 0.135 1.591 11 0.676 0.976 0.236 1.888 12 0.651 0.838 0.274 1.763 13 0.666 0.820 0.228 1.714 14 0.670 0.923 0.243 1.837 15 0.675 0.941 0.210 1.826 16 0.676 0.958 0.226 1.859 17 1.245 2.941 0.010 4.196 18 1.260 2.907 0.008 4.175 19 1.243 2.954 0.010 4.207 20 1.247 2.946 0.011 4.204 21 1.252 2.883 0.009 4.145 22 1.250 2.940 0.006 4.196 23 1.232 2.947 0.008 4.187 24 1.258 2.856 0.009 4.124 25 0.983 2.161 0.007 3.151 26 0.972 2.231 0.015 3.218 27 1.070 1.790 0.006 2.866 28 0.974 2.143 0.005 3.123 29 0.961 2.237 0.013 3.211 30 0.965 2.218 0.014 3.196 31 0.159 0.002 0.000 0.162 32 0.157 0.002 0.000 0.160 33 0.146 0.006 0.000 0.152 34 0.161 0.002 0.000 0.163 35 0.160 0.002 0.000 0.162 36 0.161 0.002 0.000 0.163 37 0.163 0.002 0.000 0.165 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.157 0.006 0.000 0.164 42 0.112 0.001 0.000 0.113 43 0.140 0.001 0.000 0.141 44 0.127 0.000 0.000 0.128 45 0.122 0.000 0.000 0.123 46 0.150 0.001 0.000 0.151 47 0.153 0.001 0.000 0.153 48 0.163 0.004 0.000 0.168 49 0.165 0.004 0.000 0.169 50 0.115 0.001 0.000 0.116 51 0.107 0.000 0.000 0.107 52 0.157 0.002 0.000 0.160 53 0.124 0.001 0.000 0.125 54 0.150 0.006 0.000 0.156 55 0.120 0.001 0.000 0.120 56 0.131 0.001 0.000 0.132 57 0.136 0.001 0.000 0.137 58 0.157 0.002 0.000 0.159 59 0.161 0.002 0.000 0.163 60 0.157 0.002 0.000 0.160 61 0.148 0.005 0.000 0.154 62 0.146 0.005 0.000 0.152 63 0.151 0.001 0.000 0.151 64 0.152 0.001 0.000 0.152 65 0.147 0.001 0.000 0.147 66 0.152 0.001 0.000 0.152 67 0.148 0.001 0.000 0.149 68 0.149 0.001 0.000 0.150 69 0.157 0.004 0.000 0.161 70 0.164 0.004 0.000 0.169 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 32.85 53.87 2.68 89.40 total amount of memory used by VASP MPI-rank0 563024. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. 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): 690.074 User time (sec): 616.527 System time (sec): 73.547 Elapsed time (sec): 692.092 Maximum memory used (kb): 1292104. Average memory used (kb): N/A Minor page faults: 369106 Major page faults: 0 Voluntary context switches: 11878