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 11:37:04 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 0.524 0.348- 31 1.10 32 1.10 8 1.82 7 1.84 2 0.281 0.394 0.302- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.151 0.453 0.250- 37 1.10 39 1.10 38 1.10 8 1.86 4 0.666 0.652 0.465- 53 1.10 52 1.10 13 1.96 12 2.02 5 0.585 0.576 0.560- 57 1.11 55 1.12 56 1.18 12 1.99 6 0.586 0.773 0.462- 59 1.10 60 1.10 58 1.10 13 1.94 7 0.278 0.487 0.307- 17 1.66 18 1.69 1 1.84 2 1.86 8 0.181 0.534 0.268- 20 1.66 19 1.68 1 1.82 3 1.86 9 0.363 0.532 0.383- 43 1.42 18 1.65 25 1.77 10 0.438 0.464 0.316- 44 1.52 27 1.81 25 1.89 11 0.383 0.411 0.504- 46 1.43 47 1.47 26 1.73 25 1.83 12 0.619 0.580 0.447- 22 1.71 21 1.73 5 1.99 4 2.02 13 0.640 0.735 0.415- 24 1.66 23 1.66 6 1.94 4 1.96 14 0.628 0.422 0.413- 64 1.46 63 1.49 22 1.63 28 1.78 15 0.557 0.326 0.344- 66 1.49 65 1.50 30 1.74 28 1.79 16 0.555 0.368 0.540- 67 1.50 68 1.51 29 1.73 28 1.77 17 0.294 0.515 0.209- 33 0.98 7 1.66 18 0.309 0.517 0.391- 9 1.65 7 1.69 19 0.207 0.561 0.176- 40 0.97 8 1.68 20 0.146 0.594 0.297- 41 0.97 8 1.66 21 0.579 0.598 0.367- 54 1.01 12 1.73 22 0.639 0.500 0.438- 14 1.63 12 1.71 23 0.630 0.721 0.308- 61 0.97 13 1.66 24 0.677 0.796 0.422- 62 0.96 13 1.66 25 0.390 0.454 0.397- 9 1.77 11 1.83 10 1.89 26 0.359 0.457 0.590- 48 1.00 49 1.01 11 1.73 27 0.422 0.537 0.254- 50 1.12 10 1.81 28 0.578 0.378 0.432- 16 1.77 14 1.78 15 1.79 29 0.592 0.385 0.625- 69 1.01 70 1.01 16 1.73 30 0.591 0.262 0.303- 72 1.02 71 1.02 15 1.74 31 0.217 0.496 0.408- 1 1.10 32 0.238 0.574 0.371- 1 1.10 33 0.271 0.541 0.177- 17 0.98 34 0.276 0.370 0.368- 2 1.10 35 0.313 0.375 0.275- 2 1.10 36 0.255 0.376 0.256- 2 1.10 37 0.125 0.459 0.200- 3 1.10 38 0.136 0.436 0.313- 3 1.10 39 0.174 0.413 0.227- 3 1.10 40 0.188 0.583 0.131- 19 0.97 41 0.118 0.579 0.325- 20 0.97 42 0.369 0.557 0.273- 43 0.376 0.585 0.440- 9 1.42 44 0.480 0.471 0.373- 10 1.52 45 0.439 0.390 0.256- 46 0.353 0.357 0.488- 11 1.43 47 0.426 0.388 0.542- 11 1.47 48 0.328 0.473 0.587- 26 1.00 49 0.376 0.485 0.635- 26 1.01 50 0.437 0.579 0.293- 27 1.12 51 0.356 0.616 0.265- 52 0.661 0.657 0.538- 4 1.10 53 0.702 0.660 0.472- 4 1.10 54 0.588 0.621 0.310- 21 1.01 55 0.598 0.619 0.601- 5 1.12 56 0.589 0.532 0.612- 5 1.18 57 0.550 0.573 0.533- 5 1.11 58 0.583 0.823 0.432- 6 1.10 59 0.584 0.782 0.534- 6 1.10 60 0.553 0.750 0.445- 6 1.10 61 0.631 0.756 0.263- 23 0.97 62 0.680 0.818 0.479- 24 0.96 63 0.633 0.415 0.314- 14 1.49 64 0.664 0.392 0.464- 14 1.46 65 0.516 0.292 0.375- 15 1.50 66 0.548 0.367 0.264- 15 1.49 67 0.519 0.418 0.562- 16 1.50 68 0.536 0.299 0.548- 16 1.51 69 0.594 0.433 0.643- 29 1.01 70 0.620 0.359 0.641- 29 1.01 71 0.615 0.272 0.258- 30 1.02 72 0.600 0.221 0.341- 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) 0.226143200 0.524343370 0.348061590 0.281452750 0.393590130 0.301974920 0.151283260 0.452896070 0.249926880 0.665515820 0.652437580 0.464996110 0.584681230 0.576389500 0.560076230 0.585626150 0.773144180 0.461935690 0.278179330 0.486517230 0.307147950 0.180966250 0.533711000 0.267641370 0.363464190 0.531660290 0.382804410 0.438013170 0.463659210 0.316363600 0.383057080 0.410989660 0.504289070 0.619378830 0.579902890 0.447206950 0.640359490 0.734938290 0.415416990 0.628472970 0.422220840 0.412951010 0.557447030 0.325870330 0.344201790 0.554929630 0.368406940 0.540325360 0.294050340 0.515295830 0.208553710 0.309394040 0.516985420 0.391307370 0.206883980 0.561440910 0.175795210 0.145705460 0.593770820 0.297123600 0.579388040 0.597566280 0.367200920 0.639162530 0.499821300 0.438033500 0.629638270 0.721414370 0.308085770 0.677372100 0.796169000 0.422298120 0.390250410 0.453657110 0.397049270 0.359418740 0.456638500 0.590490030 0.422037320 0.537135040 0.253741750 0.577892120 0.378385300 0.432119870 0.592183260 0.384686660 0.625238890 0.590785200 0.261645980 0.303266160 0.217248450 0.495616310 0.407890910 0.237909180 0.573605310 0.371038390 0.270985010 0.540901960 0.177109250 0.276275630 0.370479850 0.367720280 0.313451270 0.375244180 0.275459800 0.255129070 0.375521870 0.256490580 0.124747060 0.458898990 0.200009420 0.136011930 0.436310840 0.312940140 0.173666450 0.412660320 0.227376050 0.188280380 0.582894040 0.131350980 0.118325520 0.578767890 0.324764240 0.369109090 0.557416070 0.273294090 0.376359170 0.584914230 0.439829180 0.479871810 0.471420830 0.372687970 0.439011980 0.390314240 0.255835320 0.352854150 0.356740680 0.488192530 0.425634180 0.387868280 0.541635080 0.327959920 0.473452300 0.587471020 0.375821360 0.485002450 0.635451230 0.436879590 0.579138690 0.292917310 0.355928410 0.616141730 0.265034650 0.660526370 0.656623140 0.537531150 0.701670210 0.659891490 0.471886330 0.587702620 0.620946280 0.309577210 0.598237220 0.618569140 0.600979870 0.588543430 0.532320340 0.612202540 0.550107320 0.573177150 0.533166050 0.582661000 0.823236000 0.431829650 0.584248640 0.782231910 0.533944930 0.553455070 0.749822630 0.445202600 0.630704820 0.756139510 0.263236070 0.679619300 0.818255570 0.479100540 0.633238470 0.414652320 0.314476820 0.664428530 0.391814770 0.464438080 0.515796790 0.291601210 0.375355210 0.548091320 0.367109420 0.263565220 0.519157440 0.417990170 0.561730190 0.535855670 0.298845080 0.548130450 0.594251070 0.433028470 0.643158950 0.619910800 0.359151830 0.641493210 0.615126820 0.271900090 0.257934800 0.599753190 0.221395660 0.340745530 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) 0.22614320 0.52434337 0.34806159 0.28145275 0.39359013 0.30197492 0.15128326 0.45289607 0.24992688 0.66551582 0.65243758 0.46499611 0.58468123 0.57638950 0.56007623 0.58562615 0.77314418 0.46193569 0.27817933 0.48651723 0.30714795 0.18096625 0.53371100 0.26764137 0.36346419 0.53166029 0.38280441 0.43801317 0.46365921 0.31636360 0.38305708 0.41098966 0.50428907 0.61937883 0.57990289 0.44720695 0.64035949 0.73493829 0.41541699 0.62847297 0.42222084 0.41295101 0.55744703 0.32587033 0.34420179 0.55492963 0.36840694 0.54032536 0.29405034 0.51529583 0.20855371 0.30939404 0.51698542 0.39130737 0.20688398 0.56144091 0.17579521 0.14570546 0.59377082 0.29712360 0.57938804 0.59756628 0.36720092 0.63916253 0.49982130 0.43803350 0.62963827 0.72141437 0.30808577 0.67737210 0.79616900 0.42229812 0.39025041 0.45365711 0.39704927 0.35941874 0.45663850 0.59049003 0.42203732 0.53713504 0.25374175 0.57789212 0.37838530 0.43211987 0.59218326 0.38468666 0.62523889 0.59078520 0.26164598 0.30326616 0.21724845 0.49561631 0.40789091 0.23790918 0.57360531 0.37103839 0.27098501 0.54090196 0.17710925 0.27627563 0.37047985 0.36772028 0.31345127 0.37524418 0.27545980 0.25512907 0.37552187 0.25649058 0.12474706 0.45889899 0.20000942 0.13601193 0.43631084 0.31294014 0.17366645 0.41266032 0.22737605 0.18828038 0.58289404 0.13135098 0.11832552 0.57876789 0.32476424 0.36910909 0.55741607 0.27329409 0.37635917 0.58491423 0.43982918 0.47987181 0.47142083 0.37268797 0.43901198 0.39031424 0.25583532 0.35285415 0.35674068 0.48819253 0.42563418 0.38786828 0.54163508 0.32795992 0.47345230 0.58747102 0.37582136 0.48500245 0.63545123 0.43687959 0.57913869 0.29291731 0.35592841 0.61614173 0.26503465 0.66052637 0.65662314 0.53753115 0.70167021 0.65989149 0.47188633 0.58770262 0.62094628 0.30957721 0.59823722 0.61856914 0.60097987 0.58854343 0.53232034 0.61220254 0.55010732 0.57317715 0.53316605 0.58266100 0.82323600 0.43182965 0.58424864 0.78223191 0.53394493 0.55345507 0.74982263 0.44520260 0.63070482 0.75613951 0.26323607 0.67961930 0.81825557 0.47910054 0.63323847 0.41465232 0.31447682 0.66442853 0.39181477 0.46443808 0.51579679 0.29160121 0.37535521 0.54809132 0.36710942 0.26356522 0.51915744 0.41799017 0.56173019 0.53585567 0.29884508 0.54813045 0.59425107 0.43302847 0.64315895 0.61991080 0.35915183 0.64149321 0.61512682 0.27190009 0.25793480 0.59975319 0.22139566 0.34074553 position of ions in cartesian coordinates (Angst): 6.78429600 10.48686740 5.22092385 8.44358250 7.87180260 4.52962380 4.53849780 9.05792140 3.74890320 19.96547460 13.04875160 6.97494165 17.54043690 11.52779000 8.40114345 17.56878450 15.46288360 6.92903535 8.34537990 9.73034460 4.60721925 5.42898750 10.67422000 4.01462055 10.90392570 10.63320580 5.74206615 13.14039510 9.27318420 4.74545400 11.49171240 8.21979320 7.56433605 18.58136490 11.59805780 6.70810425 19.21078470 14.69876580 6.23125485 18.85418910 8.44441680 6.19426515 16.72341090 6.51740660 5.16302685 16.64788890 7.36813880 8.10488040 8.82151020 10.30591660 3.12830565 9.28182120 10.33970840 5.86961055 6.20651940 11.22881820 2.63692815 4.37116380 11.87541640 4.45685400 17.38164120 11.95132560 5.50801380 19.17487590 9.99642600 6.57050250 18.88914810 14.42828740 4.62128655 20.32116300 15.92338000 6.33447180 11.70751230 9.07314220 5.95573905 10.78256220 9.13277000 8.85735045 12.66111960 10.74270080 3.80612625 17.33676360 7.56770600 6.48179805 17.76549780 7.69373320 9.37858335 17.72355600 5.23291960 4.54899240 6.51745350 9.91232620 6.11836365 7.13727540 11.47210620 5.56557585 8.12955030 10.81803920 2.65663875 8.28826890 7.40959700 5.51580420 9.40353810 7.50488360 4.13189700 7.65387210 7.51043740 3.84735870 3.74241180 9.17797980 3.00014130 4.08035790 8.72621680 4.69410210 5.20999350 8.25320640 3.41064075 5.64841140 11.65788080 1.97026470 3.54976560 11.57535780 4.87146360 11.07327270 11.14832140 4.09941135 11.29077510 11.69828460 6.59743770 14.39615430 9.42841660 5.59031955 13.17035940 7.80628480 3.83752980 10.58562450 7.13481360 7.32288795 12.76902540 7.75736560 8.12452620 9.83879760 9.46904600 8.81206530 11.27464080 9.70004900 9.53176845 13.10638770 11.58277380 4.39375965 10.67785230 12.32283460 3.97551975 19.81579110 13.13246280 8.06296725 21.05010630 13.19782980 7.07829495 17.63107860 12.41892560 4.64365815 17.94711660 12.37138280 9.01469805 17.65630290 10.64640680 9.18303810 16.50321960 11.46354300 7.99749075 17.47983000 16.46472000 6.47744475 17.52745920 15.64463820 8.00917395 16.60365210 14.99645260 6.67803900 18.92114460 15.12279020 3.94854105 20.38857900 16.36511140 7.18650810 18.99715410 8.29304640 4.71715230 19.93285590 7.83629540 6.96657120 15.47390370 5.83202420 5.63032815 16.44273960 7.34218840 3.95347830 15.57472320 8.35980340 8.42595285 16.07567010 5.97690160 8.22195675 17.82753210 8.66056940 9.64738425 18.59732400 7.18303660 9.62239815 18.45380460 5.43800180 3.86902200 17.99259570 4.42791320 5.11118295 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2392 Maximum index for augmentation-charges 1423 (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) : 0.1424261E+04 (-0.4400897E+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 = 14782.34142961 -Hartree energ DENC = -20340.04546703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.67905314 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03484378 eigenvalues EBANDS = -1085.52952510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1424.26059903 eV energy without entropy = 1424.29544280 energy(sigma->0) = 1424.27221362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1200046E+04 (-0.1125458E+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 = 14782.34142961 -Hartree energ DENC = -20340.04546703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.67905314 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04870507 eigenvalues EBANDS = -2285.65926784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.21440513 eV energy without entropy = 224.16570006 energy(sigma->0) = 224.19817011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5828455E+03 (-0.5783170E+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 = 14782.34142961 -Hartree energ DENC = -20340.04546703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.67905314 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2868.46767698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.63111326 eV energy without entropy = -358.64270907 energy(sigma->0) = -358.63497853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6500265E+02 (-0.6464166E+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 = 14782.34142961 -Hartree energ DENC = -20340.04546703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.67905314 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2933.47032683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.63376312 eV energy without entropy = -423.64535893 energy(sigma->0) = -423.63762839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1494231E+01 (-0.1490235E+01) number of electron 184.0000174 magnetization augmentation part 8.1829599 magnetization Broyden mixing: rms(total) = 0.41430E+01 rms(broyden)= 0.41405E+01 rms(prec ) = 0.43058E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -20340.04546703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.67905314 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2934.96455751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.12799380 eV energy without entropy = -425.13958961 energy(sigma->0) = -425.13185907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4405974E+02 (-0.1566964E+02) number of electron 184.0000143 magnetization augmentation part 6.1439521 magnetization Broyden mixing: rms(total) = 0.20575E+01 rms(broyden)= 0.20564E+01 rms(prec ) = 0.20962E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -20758.70761786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.47831727 PAW double counting = 9782.84564274 -9637.03681219 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -2492.24251627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.06825482 eV energy without entropy = -381.07985110 energy(sigma->0) = -381.07212025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3149368E+01 (-0.1516924E+01) number of electron 184.0000141 magnetization augmentation part 5.9911123 magnetization Broyden mixing: rms(total) = 0.10436E+01 rms(broyden)= 0.10434E+01 rms(prec ) = 0.10712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2072 1.1271 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -20868.83122846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.95221409 PAW double counting = 13891.03525956 -13745.60316531 entropy T*S EENTRO = 0.02948352 eigenvalues EBANDS = -2385.08458530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.91888669 eV energy without entropy = -377.94837021 energy(sigma->0) = -377.92871453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1490644E+01 (-0.3137671E+00) number of electron 184.0000141 magnetization augmentation part 5.9918002 magnetization Broyden mixing: rms(total) = 0.48038E+00 rms(broyden)= 0.48026E+00 rms(prec ) = 0.49939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 2.0413 1.1884 0.8603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -20949.89165496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32663565 PAW double counting = 16063.10036734 -15917.91086471 entropy T*S EENTRO = 0.01201419 eigenvalues EBANDS = -2306.64787515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.42824242 eV energy without entropy = -376.44025661 energy(sigma->0) = -376.43224715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5592421E+00 (-0.9431949E-01) number of electron 184.0000141 magnetization augmentation part 6.0195933 magnetization Broyden mixing: rms(total) = 0.12257E+00 rms(broyden)= 0.12245E+00 rms(prec ) = 0.14239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 2.2912 1.1073 1.1073 0.7960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21017.00075166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.66483291 PAW double counting = 17396.29608623 -17251.24998841 entropy T*S EENTRO = 0.01171291 eigenvalues EBANDS = -2242.17402750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.86900032 eV energy without entropy = -375.88071323 energy(sigma->0) = -375.87290462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1054351E+00 (-0.1719182E-01) number of electron 184.0000141 magnetization augmentation part 5.9938855 magnetization Broyden mixing: rms(total) = 0.77295E-01 rms(broyden)= 0.77274E-01 rms(prec ) = 0.93224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.1712 1.5427 1.0578 1.0578 0.7713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21050.13494559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.88206663 PAW double counting = 17668.49645898 -17523.48880438 entropy T*S EENTRO = 0.01164641 eigenvalues EBANDS = -2210.11312246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.76356521 eV energy without entropy = -375.77521161 energy(sigma->0) = -375.76744734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3245645E-01 (-0.3281325E-02) number of electron 184.0000141 magnetization augmentation part 5.9887874 magnetization Broyden mixing: rms(total) = 0.45908E-01 rms(broyden)= 0.45898E-01 rms(prec ) = 0.61344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 2.3193 2.3193 0.8394 0.9136 1.0985 1.0985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21068.82743303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.19124181 PAW double counting = 17615.34835184 -17470.27590110 entropy T*S EENTRO = 0.01161411 eigenvalues EBANDS = -2191.76211761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.73110876 eV energy without entropy = -375.74272287 energy(sigma->0) = -375.73498013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2425511E-01 (-0.1845855E-02) number of electron 184.0000140 magnetization augmentation part 5.9899227 magnetization Broyden mixing: rms(total) = 0.20883E-01 rms(broyden)= 0.20872E-01 rms(prec ) = 0.34986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 2.6079 2.6079 1.1039 1.1039 0.8248 0.9629 0.9629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21091.77952119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.59121718 PAW double counting = 17582.87084203 -17437.74779726 entropy T*S EENTRO = 0.01160540 eigenvalues EBANDS = -2169.23633502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.70685365 eV energy without entropy = -375.71845904 energy(sigma->0) = -375.71072211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1290678E-02 (-0.1240535E-02) number of electron 184.0000140 magnetization augmentation part 5.9876028 magnetization Broyden mixing: rms(total) = 0.15906E-01 rms(broyden)= 0.15900E-01 rms(prec ) = 0.25369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.7149 2.7149 1.2434 1.2434 1.0452 1.0452 0.8351 0.8351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21107.14940111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.79909111 PAW double counting = 17555.30829673 -17410.16168754 entropy T*S EENTRO = 0.01160010 eigenvalues EBANDS = -2154.09659747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.70556297 eV energy without entropy = -375.71716307 energy(sigma->0) = -375.70942967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1151600E-01 (-0.6891010E-03) number of electron 184.0000140 magnetization augmentation part 5.9872111 magnetization Broyden mixing: rms(total) = 0.10613E-01 rms(broyden)= 0.10608E-01 rms(prec ) = 0.16617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 3.4724 2.5663 2.0197 1.0238 1.0238 0.8967 0.8967 1.0459 1.0459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21120.02454708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.90825499 PAW double counting = 17535.61204299 -17390.45319917 entropy T*S EENTRO = 0.01159910 eigenvalues EBANDS = -2141.35436501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.71707897 eV energy without entropy = -375.72867807 energy(sigma->0) = -375.72094533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1065742E-01 (-0.3712851E-03) number of electron 184.0000140 magnetization augmentation part 5.9866231 magnetization Broyden mixing: rms(total) = 0.64382E-02 rms(broyden)= 0.64353E-02 rms(prec ) = 0.97347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6796 4.7534 2.4851 2.4851 1.1245 1.1245 1.0900 1.0900 0.8607 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21131.00488282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.00434788 PAW double counting = 17530.40009011 -17385.23533521 entropy T*S EENTRO = 0.01159824 eigenvalues EBANDS = -2130.48668979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.72773638 eV energy without entropy = -375.73933463 energy(sigma->0) = -375.73160247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8163494E-02 (-0.2577781E-03) number of electron 184.0000140 magnetization augmentation part 5.9863107 magnetization Broyden mixing: rms(total) = 0.48781E-02 rms(broyden)= 0.48745E-02 rms(prec ) = 0.64881E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6922 5.4122 2.5042 2.5042 1.2310 1.2310 1.0889 0.8880 0.9198 0.9198 0.9573 0.9573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21137.32689530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.04612194 PAW double counting = 17532.16243901 -17386.99539383 entropy T*S EENTRO = 0.01159784 eigenvalues EBANDS = -2124.21690474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.73589988 eV energy without entropy = -375.74749772 energy(sigma->0) = -375.73976582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7413705E-02 (-0.5001301E-04) number of electron 184.0000140 magnetization augmentation part 5.9868009 magnetization Broyden mixing: rms(total) = 0.33021E-02 rms(broyden)= 0.33010E-02 rms(prec ) = 0.44625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7654 5.9432 2.8316 2.5030 1.5185 1.5185 1.0649 1.0649 0.8984 0.9154 0.9154 1.0053 1.0053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21139.28088138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.04290278 PAW double counting = 17536.37695540 -17391.20721129 entropy T*S EENTRO = 0.01159779 eigenvalues EBANDS = -2122.26981209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.74331358 eV energy without entropy = -375.75491138 energy(sigma->0) = -375.74717951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7756494E-02 (-0.5423327E-04) number of electron 184.0000140 magnetization augmentation part 5.9862517 magnetization Broyden mixing: rms(total) = 0.23289E-02 rms(broyden)= 0.23278E-02 rms(prec ) = 0.29913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8160 6.8564 3.0366 2.2675 2.2675 1.2717 1.2717 0.9845 0.9845 1.0591 1.0591 0.8241 0.8630 0.8630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21140.70813575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.03843939 PAW double counting = 17544.88001484 -17399.71134206 entropy T*S EENTRO = 0.01159778 eigenvalues EBANDS = -2120.84477949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.75107008 eV energy without entropy = -375.76266786 energy(sigma->0) = -375.75493600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3407941E-02 (-0.1390490E-04) number of electron 184.0000140 magnetization augmentation part 5.9862256 magnetization Broyden mixing: rms(total) = 0.17082E-02 rms(broyden)= 0.17079E-02 rms(prec ) = 0.21576E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8497 7.1803 3.6043 2.3914 2.3914 1.1638 1.1638 1.0745 1.0745 1.1360 1.1360 0.9613 0.8911 0.8911 0.8358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.26229366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.03070919 PAW double counting = 17544.45712824 -17399.28751039 entropy T*S EENTRO = 0.01159775 eigenvalues EBANDS = -2120.28724436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.75447802 eV energy without entropy = -375.76607577 energy(sigma->0) = -375.75834393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2866963E-02 (-0.1996647E-04) number of electron 184.0000140 magnetization augmentation part 5.9862629 magnetization Broyden mixing: rms(total) = 0.10453E-02 rms(broyden)= 0.10442E-02 rms(prec ) = 0.13128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8275 7.3927 3.7512 2.4005 2.4005 1.3048 1.3048 1.0522 1.0522 1.1062 1.1062 0.9935 0.9935 0.8622 0.8464 0.8464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.61879397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02610989 PAW double counting = 17546.11858848 -17400.94932145 entropy T*S EENTRO = 0.01159771 eigenvalues EBANDS = -2119.92866085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.75734498 eV energy without entropy = -375.76894269 energy(sigma->0) = -375.76121089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9556056E-03 (-0.3297351E-05) number of electron 184.0000140 magnetization augmentation part 5.9862950 magnetization Broyden mixing: rms(total) = 0.96660E-03 rms(broyden)= 0.96637E-03 rms(prec ) = 0.11471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9079 7.7780 4.4122 2.6155 2.6155 1.8785 1.1227 1.1227 1.0239 1.0239 1.1818 1.1818 0.9892 0.9892 0.8415 0.8747 0.8747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.68253042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02406819 PAW double counting = 17545.10734787 -17399.93812655 entropy T*S EENTRO = 0.01159773 eigenvalues EBANDS = -2119.86379262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.75830059 eV energy without entropy = -375.76989832 energy(sigma->0) = -375.76216650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1136406E-02 (-0.6645395E-05) number of electron 184.0000140 magnetization augmentation part 5.9862532 magnetization Broyden mixing: rms(total) = 0.34425E-03 rms(broyden)= 0.34386E-03 rms(prec ) = 0.46749E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9243 8.0720 5.0419 2.5725 2.5725 2.0989 1.1576 1.1576 1.0072 1.0072 1.1859 1.1859 1.0802 1.0802 0.8773 0.8773 0.8577 0.8809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.78219446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02211918 PAW double counting = 17543.87464392 -17398.70547957 entropy T*S EENTRO = 0.01159775 eigenvalues EBANDS = -2119.76325901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.75943699 eV energy without entropy = -375.77103474 energy(sigma->0) = -375.76330291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2544713E-03 (-0.9305260E-06) number of electron 184.0000140 magnetization augmentation part 5.9862079 magnetization Broyden mixing: rms(total) = 0.34307E-03 rms(broyden)= 0.34289E-03 rms(prec ) = 0.41773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9108 8.3246 5.1700 2.5489 2.5489 1.9988 1.1253 1.1253 1.5501 1.4556 1.0234 1.0234 1.0494 1.0494 0.8406 0.9160 0.9160 0.8646 0.8646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.82887959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02239110 PAW double counting = 17544.23999705 -17399.07106765 entropy T*S EENTRO = 0.01159775 eigenvalues EBANDS = -2119.71686533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.75969146 eV energy without entropy = -375.77128921 energy(sigma->0) = -375.76355738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1592106E-03 (-0.4712552E-06) number of electron 184.0000140 magnetization augmentation part 5.9862093 magnetization Broyden mixing: rms(total) = 0.26154E-03 rms(broyden)= 0.26149E-03 rms(prec ) = 0.31437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9247 8.4586 5.4954 2.8526 2.5639 1.8547 1.8547 1.1837 1.1837 1.2016 1.2016 1.0085 1.0085 1.1244 1.0145 1.0145 0.9645 0.8459 0.8689 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.85403441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02235823 PAW double counting = 17544.15990516 -17398.99090654 entropy T*S EENTRO = 0.01159775 eigenvalues EBANDS = -2119.69190607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.75985068 eV energy without entropy = -375.77144842 energy(sigma->0) = -375.76371659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1137535E-03 (-0.4275745E-06) number of electron 184.0000140 magnetization augmentation part 5.9862288 magnetization Broyden mixing: rms(total) = 0.15513E-03 rms(broyden)= 0.15505E-03 rms(prec ) = 0.19241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9387 8.5870 5.6209 3.1051 2.5661 1.9917 1.7955 1.7955 1.1563 1.1563 1.0515 1.0515 1.2704 1.1336 1.1336 0.9411 0.9411 0.8438 0.8864 0.8734 0.8734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.86259411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02211630 PAW double counting = 17543.81347883 -17398.64438896 entropy T*S EENTRO = 0.01159774 eigenvalues EBANDS = -2119.68330944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.75996443 eV energy without entropy = -375.77156217 energy(sigma->0) = -375.76383034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6448303E-04 (-0.3239677E-06) number of electron 184.0000140 magnetization augmentation part 5.9862024 magnetization Broyden mixing: rms(total) = 0.19550E-03 rms(broyden)= 0.19541E-03 rms(prec ) = 0.21279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9663 8.5644 6.2503 3.7361 2.4674 2.4674 1.9307 1.2107 1.2107 1.3301 1.3301 1.2577 1.2577 1.0397 1.0397 0.9709 0.9709 0.8705 0.8705 0.8637 0.8637 0.7893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.87795226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02232073 PAW double counting = 17543.80879252 -17398.63972529 entropy T*S EENTRO = 0.01159774 eigenvalues EBANDS = -2119.66819756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.76002891 eV energy without entropy = -375.77162666 energy(sigma->0) = -375.76389483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3101674E-04 (-0.1788449E-06) number of electron 184.0000140 magnetization augmentation part 5.9862090 magnetization Broyden mixing: rms(total) = 0.12119E-03 rms(broyden)= 0.12116E-03 rms(prec ) = 0.13235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9517 8.6632 6.3585 3.9267 2.5246 2.5246 2.0688 1.3088 1.3088 1.1324 1.1324 1.2235 1.2235 1.0687 1.0687 1.0515 1.0515 0.9223 0.9223 0.8786 0.8786 0.8670 0.8318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.88245322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02235760 PAW double counting = 17543.90185330 -17398.73278981 entropy T*S EENTRO = 0.01159775 eigenvalues EBANDS = -2119.66376075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.76005993 eV energy without entropy = -375.77165767 energy(sigma->0) = -375.76392584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1075248E-04 (-0.9938666E-07) number of electron 184.0000140 magnetization augmentation part 5.9862145 magnetization Broyden mixing: rms(total) = 0.60642E-04 rms(broyden)= 0.60533E-04 rms(prec ) = 0.70755E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9631 8.6910 6.6148 4.2234 2.5261 2.5261 1.8796 1.8796 1.3433 1.3433 1.1514 1.1514 1.2645 1.2645 1.0459 1.0459 1.0313 0.9422 0.9422 0.8288 0.8798 0.8798 0.8487 0.8487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.88515892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02236819 PAW double counting = 17543.94867813 -17398.77961630 entropy T*S EENTRO = 0.01159775 eigenvalues EBANDS = -2119.66107474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.76007068 eV energy without entropy = -375.77166843 energy(sigma->0) = -375.76393660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1080649E-04 (-0.4632529E-07) number of electron 184.0000140 magnetization augmentation part 5.9862103 magnetization Broyden mixing: rms(total) = 0.41217E-04 rms(broyden)= 0.41188E-04 rms(prec ) = 0.48482E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9735 8.8348 6.8813 4.5550 2.6576 2.4471 2.0793 2.0793 1.2936 1.2936 1.0985 1.0985 1.1407 1.1407 1.0552 1.0552 1.1748 1.1748 0.9665 0.9665 0.8834 0.8834 0.8366 0.8843 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.88884977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02240908 PAW double counting = 17543.93495408 -17398.76588376 entropy T*S EENTRO = 0.01159775 eigenvalues EBANDS = -2119.65744408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.76008149 eV energy without entropy = -375.77167923 energy(sigma->0) = -375.76394740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7214821E-05 (-0.2587884E-07) number of electron 184.0000140 magnetization augmentation part 5.9862103 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14782.34142961 -Hartree energ DENC = -21141.88904776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02228499 PAW double counting = 17543.93685715 -17398.76776902 entropy T*S EENTRO = 0.01159775 eigenvalues EBANDS = -2119.65714702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.76008870 eV energy without entropy = -375.77168645 energy(sigma->0) = -375.76395462 -------------------------------------------------------------------------------------------------------- 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 -57.5008 2 -57.5911 3 -58.0140 4 -58.1385 5 -57.9244 6 -57.6887 7 -93.2348 8 -93.4467 9 -94.1205 10 -93.1268 11 -92.9932 12 -94.0988 13 -93.6952 14 -93.1029 15 -92.8759 16 -92.9017 17 -79.5861 18 -80.0659 19 -80.4896 20 -80.2813 21 -80.0072 22 -79.8582 23 -80.2646 24 -80.2628 25 -71.9100 26 -72.4463 27 -71.9132 28 -72.0169 29 -72.3330 30 -72.2491 31 -41.8365 32 -41.6555 33 -43.6029 34 -41.3452 35 -41.2611 36 -41.4095 37 -41.8204 38 -41.8782 39 -41.8083 40 -44.8115 41 -44.7444 42 -41.1208 43 -41.0716 44 -39.7699 45 -39.1420 46 -40.1311 47 -40.1262 48 -43.2365 49 -43.1974 50 -41.7714 51 -39.6612 52 -41.9498 53 -42.0229 54 -43.7048 55 -41.4277 56 -41.0034 57 -41.3568 58 -41.4214 59 -41.4445 60 -41.2975 61 -44.6964 62 -44.8154 63 -39.8057 64 -39.7919 65 -39.8340 66 -39.7239 67 -39.7425 68 -39.8568 69 -43.1802 70 -43.1667 71 -42.9121 72 -42.9478 E-fermi : -4.5734 XC(G=0): -1.0413 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0747 2.00000 2 -24.9385 2.00000 3 -24.5416 2.00000 4 -24.4381 2.00000 5 -24.3485 2.00000 6 -24.0643 2.00000 7 -23.8201 2.00000 8 -23.6564 2.00000 9 -20.5860 2.00000 10 -20.5556 2.00000 11 -20.3124 2.00000 12 -19.4634 2.00000 13 -19.4095 2.00000 14 -18.3840 2.00000 15 -17.3742 2.00000 16 -17.0512 2.00000 17 -16.8268 2.00000 18 -16.5374 2.00000 19 -16.4304 2.00000 20 -16.1565 2.00000 21 -13.6566 2.00000 22 -13.6323 2.00000 23 -13.4884 2.00000 24 -13.1399 2.00000 25 -12.7844 2.00000 26 -12.7387 2.00000 27 -12.5336 2.00000 28 -12.4777 2.00000 29 -12.4462 2.00000 30 -12.3005 2.00000 31 -11.9104 2.00000 32 -11.5775 2.00000 33 -11.4475 2.00000 34 -11.2894 2.00000 35 -11.2005 2.00000 36 -10.8533 2.00000 37 -10.6129 2.00000 38 -10.3113 2.00000 39 -10.2310 2.00000 40 -10.1156 2.00000 41 -9.9417 2.00000 42 -9.8641 2.00000 43 -9.7795 2.00000 44 -9.7111 2.00000 45 -9.6351 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4128.25925 4370.76087 6283.30873 368.45625 -559.26925 1154.00143 Hartree 6159.02417 6543.04538 8439.82291 347.04438 -483.01371 1050.84523 E(xc) -719.02397 -719.39043 -718.57793 -0.05271 -0.53686 -0.06238 Local -12275.95060-12915.27439-16676.41755 -714.69974 1020.39864 -2192.25894 n-local -61.07158 -55.96835 -64.21307 0.66842 2.75548 4.83172 augment 10.40211 10.34645 8.74396 -0.14798 1.45155 -0.91146 Kinetic 2730.28353 2727.55581 2686.06922 -4.09368 22.38150 -15.75345 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.3143324 -26.1619068 -28.5009883 -2.8250612 4.1673461 0.6921455 in kB -2.7262529 -4.6573349 -5.0737375 -0.5029166 0.7418697 0.1232155 external PRESSURE = -4.1524418 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.228316 -0.067604 0.009283 5.42899 10.67422 4.01462 0.033099 -0.000828 0.005067 10.90393 10.63321 5.74207 0.236810 -1.974635 -0.630007 13.14040 9.27318 4.74545 -1.119131 -1.284259 -0.266283 11.49171 8.21979 7.56434 0.335212 1.415661 -0.768928 18.58136 11.59806 6.70810 -0.022230 -1.068762 0.613889 19.21078 14.69877 6.23125 -0.905547 -0.199163 0.351618 18.85419 8.44442 6.19427 -0.396117 -0.874255 -0.437667 16.72341 6.51741 5.16303 0.163635 0.109109 -0.085017 16.64789 7.36814 8.10488 0.142081 -0.036730 -0.054517 8.82151 10.30592 3.12831 -0.157754 -0.099090 0.200655 9.28182 10.33971 5.86961 1.172370 0.225427 -0.605698 6.20652 11.22882 2.63693 -0.151741 -0.001807 -0.008890 4.37116 11.87542 4.45685 -0.204908 0.034662 -0.131515 17.38164 11.95133 5.50801 1.695987 0.370259 -0.027838 19.17488 9.99643 6.57050 -0.738165 2.261165 -0.149163 18.88915 14.42829 4.62129 0.320682 -0.450112 -0.040130 20.32116 15.92338 6.33447 0.334123 -0.096972 -0.370334 11.70751 9.07314 5.95574 0.927884 0.944962 -0.000088 10.78256 9.13277 8.85735 0.226783 -0.097101 -0.315479 12.66112 10.74270 3.80613 0.371625 -0.091755 3.019272 17.33676 7.56771 6.48180 -0.083534 -0.069746 0.114595 17.76550 7.69373 9.37858 -0.438256 -0.225577 -0.258448 17.72356 5.23292 4.54899 0.056174 0.182361 0.128990 6.51745 9.91233 6.11836 -0.244624 0.005319 0.072454 7.13728 11.47211 5.56558 -0.159519 0.054452 -0.005242 8.12955 10.81804 2.65664 0.064484 0.007145 0.103143 8.28827 7.40960 5.51580 -0.017751 -0.026337 -0.008423 9.40354 7.50488 4.13190 -0.025890 0.169027 0.047168 7.65387 7.51044 3.84736 0.047081 -0.032333 0.068681 3.74241 9.17798 3.00014 -0.083433 -0.121005 -0.024523 4.08036 8.72622 4.69410 -0.055070 -0.027528 -0.023411 5.20999 8.25321 3.41064 0.002057 0.091209 -0.009737 5.64841 11.65788 1.97026 0.001727 0.048656 -0.075652 3.54977 11.57536 4.87146 -0.148180 0.072392 0.047829 11.07327 11.14832 4.09941 0.606009 2.458521 -1.059487 11.29078 11.69828 6.59744 0.334809 1.006021 0.585815 14.39615 9.42842 5.59032 -0.195542 -0.154600 -0.372460 13.17036 7.80628 3.83753 0.042077 2.104060 1.154495 10.58562 7.13481 7.32289 -0.652797 -0.844218 -0.224762 12.76903 7.75737 8.12453 0.426347 -0.097924 -0.109703 9.83880 9.46905 8.81207 -0.738368 0.044809 -0.182559 11.27464 9.70005 9.53177 0.521445 0.052901 0.060558 13.10639 11.58277 4.39376 -0.950198 -1.665284 -1.385196 10.67785 12.32283 3.97552 -0.154269 -2.027737 0.908105 19.81579 13.13246 8.06297 -0.668756 0.192425 0.374403 21.05011 13.19783 7.07829 0.302428 -0.835292 -1.303245 17.63108 12.41893 4.64366 -0.089323 -0.658739 1.595397 17.94712 12.37138 9.01470 -1.279431 0.102200 -0.455723 17.65630 10.64641 9.18304 0.116289 1.147369 -1.926816 16.50322 11.46354 7.99749 0.202649 0.797194 0.859553 17.47983 16.46472 6.47744 0.272296 0.078804 -0.126888 17.52746 15.64464 8.00917 0.231278 -0.110287 0.253587 16.60365 14.99645 6.67804 0.272285 -0.470993 -0.108186 18.92114 15.12279 3.94854 0.049748 0.152770 0.158556 20.38858 16.36511 7.18651 0.062102 0.258024 0.310992 18.99715 8.29305 4.71715 0.138710 -0.052356 -0.088552 19.93286 7.83630 6.96657 0.380390 -0.575622 0.158375 15.47390 5.83202 5.63033 0.153452 0.219680 0.184435 16.44274 7.34219 3.95348 0.042903 0.078200 0.086725 15.57472 8.35980 8.42595 -0.018122 -0.003716 -0.248331 16.07567 5.97690 8.22196 0.202834 0.222926 -0.079330 17.82753 8.66057 9.64738 0.135253 0.436775 0.309630 18.59732 7.18304 9.62240 0.325193 -0.262475 -0.040796 18.45380 5.43800 3.86902 -0.037300 0.064423 0.034388 17.99260 4.42791 5.11118 -0.076408 0.040016 0.058592 ----------------------------------------------------------------------------------- total drift: 0.003717 0.043968 0.004785 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -375.7600887022 eV energy without entropy= -375.7716864490 energy(sigma->0) = -375.76395462 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.675 1.522 0.014 2.211 2 0.671 1.504 0.017 2.192 3 0.672 1.507 0.017 2.196 4 0.666 1.425 0.013 2.104 5 0.661 1.429 0.015 2.104 6 0.671 1.484 0.017 2.173 7 0.676 0.967 0.325 1.968 8 0.675 0.979 0.329 1.983 9 0.681 0.890 0.267 1.838 10 0.676 0.861 0.169 1.707 11 0.680 0.970 0.220 1.870 12 0.653 0.826 0.247 1.726 13 0.665 0.918 0.304 1.887 14 0.675 0.962 0.277 1.914 15 0.677 0.958 0.221 1.856 16 0.677 0.967 0.230 1.875 17 1.244 2.947 0.010 4.201 18 1.252 2.933 0.007 4.192 19 1.243 2.951 0.010 4.204 20 1.247 2.945 0.011 4.202 21 1.247 2.889 0.008 4.145 22 1.241 2.945 0.005 4.191 23 1.237 2.960 0.009 4.207 24 1.245 2.952 0.011 4.208 25 0.983 2.104 0.006 3.092 26 0.962 2.245 0.014 3.221 27 1.037 1.947 0.010 2.995 28 0.974 2.157 0.006 3.137 29 0.962 2.251 0.014 3.226 30 0.965 2.226 0.014 3.204 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.164 35 0.160 0.002 0.000 0.162 36 0.161 0.002 0.000 0.163 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.114 0.001 0.000 0.115 43 0.158 0.001 0.000 0.159 44 0.147 0.001 0.000 0.147 45 0.129 0.000 0.000 0.129 46 0.159 0.001 0.000 0.160 47 0.153 0.001 0.000 0.154 48 0.165 0.004 0.000 0.170 49 0.163 0.004 0.000 0.167 50 0.141 0.003 0.000 0.144 51 0.115 0.000 0.000 0.115 52 0.161 0.002 0.000 0.164 53 0.157 0.002 0.000 0.159 54 0.140 0.005 0.000 0.145 55 0.158 0.002 0.000 0.160 56 0.148 0.002 0.000 0.149 57 0.157 0.002 0.000 0.159 58 0.162 0.002 0.000 0.164 59 0.163 0.002 0.000 0.166 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.157 0.006 0.000 0.163 63 0.153 0.001 0.000 0.154 64 0.157 0.001 0.000 0.157 65 0.150 0.001 0.000 0.151 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.149 0.001 0.000 0.150 69 0.164 0.004 0.000 0.169 70 0.163 0.004 0.000 0.168 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.06 54.73 2.82 90.60 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 683.826 User time (sec): 619.411 System time (sec): 64.415 Elapsed time (sec): 683.785 Maximum memory used (kb): 1292312. Average memory used (kb): N/A Minor page faults: 353817 Major page faults: 0 Voluntary context switches: 10694