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 07:00:02 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 0.526 0.343- 31 1.10 32 1.10 8 1.84 7 1.86 2 0.278 0.394 0.297- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.148 0.454 0.245- 39 1.10 37 1.10 38 1.11 8 1.87 4 0.662 0.650 0.468- 53 1.09 52 1.24 12 1.62 13 1.95 5 0.599 0.600 0.587- 55 1.24 12 2.17 6 0.585 0.777 0.468- 60 1.10 59 1.11 58 1.11 13 1.93 7 0.278 0.488 0.301- 18 1.65 17 1.65 1 1.86 2 1.87 8 0.180 0.534 0.263- 20 1.65 19 1.66 1 1.84 3 1.87 9 0.368 0.538 0.374- 42 1.43 43 1.51 18 1.65 25 1.77 10 0.430 0.453 0.310- 45 1.63 25 1.92 11 0.382 0.415 0.508- 46 1.51 47 1.52 25 1.73 26 1.74 12 0.627 0.590 0.454- 4 1.62 52 1.68 22 1.76 21 2.14 5 2.17 13 0.636 0.732 0.420- 24 1.67 23 1.69 6 1.93 4 1.95 14 0.627 0.422 0.421- 64 1.46 63 1.55 22 1.64 28 1.77 15 0.561 0.323 0.348- 65 1.49 66 1.50 28 1.67 30 1.77 16 0.556 0.368 0.547- 67 1.51 68 1.53 29 1.61 28 1.87 17 0.291 0.514 0.200- 33 0.99 7 1.65 18 0.315 0.515 0.374- 9 1.65 7 1.65 19 0.204 0.563 0.171- 40 0.99 8 1.66 20 0.144 0.592 0.295- 41 0.98 8 1.65 21 0.577 0.594 0.352- 54 1.15 12 2.14 22 0.628 0.502 0.444- 14 1.64 12 1.76 23 0.628 0.717 0.311- 61 0.96 13 1.69 24 0.681 0.781 0.433- 62 0.96 13 1.67 25 0.392 0.462 0.413- 11 1.73 9 1.77 10 1.92 26 0.355 0.456 0.594- 48 1.01 49 1.01 11 1.74 27 0.382 0.581 0.213- 42 1.22 28 0.579 0.371 0.431- 15 1.67 14 1.77 16 1.87 29 0.593 0.387 0.622- 69 1.02 70 1.04 16 1.61 30 0.593 0.257 0.303- 72 1.00 71 1.01 15 1.77 31 0.215 0.497 0.401- 1 1.10 32 0.236 0.576 0.366- 1 1.10 33 0.268 0.541 0.171- 17 0.99 34 0.273 0.370 0.362- 2 1.10 35 0.310 0.374 0.271- 2 1.10 36 0.252 0.378 0.252- 2 1.10 37 0.122 0.461 0.195- 3 1.10 38 0.133 0.437 0.308- 3 1.11 39 0.170 0.413 0.223- 3 1.10 40 0.184 0.584 0.126- 19 0.99 41 0.115 0.578 0.320- 20 0.98 42 0.384 0.556 0.287- 27 1.22 9 1.43 43 0.372 0.595 0.440- 9 1.51 44 0.484 0.457 0.402- 45 0.451 0.401 0.238- 10 1.63 46 0.352 0.363 0.468- 11 1.51 47 0.426 0.385 0.541- 11 1.52 48 0.325 0.475 0.579- 26 1.01 49 0.371 0.489 0.633- 26 1.01 50 0.468 0.546 0.304- 51 0.343 0.601 0.283- 52 0.639 0.644 0.536- 4 1.24 12 1.68 53 0.698 0.642 0.464- 4 1.09 54 0.596 0.621 0.296- 21 1.15 55 0.590 0.616 0.664- 5 1.24 56 0.635 0.497 0.577- 57 0.548 0.605 0.505- 58 0.584 0.828 0.438- 6 1.11 59 0.586 0.784 0.541- 6 1.11 60 0.552 0.755 0.453- 6 1.10 61 0.634 0.753 0.271- 23 0.96 62 0.680 0.809 0.485- 24 0.96 63 0.636 0.419 0.319- 14 1.55 64 0.666 0.403 0.474- 14 1.46 65 0.519 0.291 0.381- 15 1.49 66 0.552 0.366 0.269- 15 1.50 67 0.519 0.418 0.564- 16 1.51 68 0.538 0.297 0.555- 16 1.53 69 0.596 0.435 0.646- 29 1.02 70 0.620 0.358 0.645- 29 1.04 71 0.618 0.271 0.263- 30 1.01 72 0.603 0.220 0.345- 30 1.00 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) 0.225739670 0.525765840 0.342715600 0.278489300 0.394304330 0.297164290 0.148451890 0.454048020 0.245431070 0.662173080 0.650312750 0.468433400 0.599354000 0.600318830 0.586572330 0.584714310 0.776966170 0.468320800 0.278488150 0.487807300 0.301222340 0.179544860 0.533953910 0.262505090 0.368122300 0.537936740 0.374100330 0.429622040 0.452897640 0.310099330 0.382378800 0.415465800 0.507772840 0.626915420 0.589708870 0.453779460 0.636387620 0.732386630 0.420243540 0.627402370 0.421904180 0.420787610 0.560854110 0.322892530 0.348343110 0.556330380 0.368174790 0.547408940 0.291381180 0.514082820 0.199831890 0.315354920 0.515170940 0.374215260 0.203889090 0.563444940 0.170945310 0.144071490 0.591877150 0.294957920 0.577140360 0.594057480 0.351598160 0.628199700 0.502149150 0.444103000 0.627752170 0.717015020 0.311118270 0.681214720 0.780611500 0.433238990 0.392080420 0.462210980 0.412604530 0.354584380 0.455609650 0.594335880 0.381611100 0.580733250 0.212705850 0.579301140 0.371042210 0.431274570 0.592795040 0.386837760 0.622161280 0.593115680 0.256802190 0.303323930 0.214976730 0.496719310 0.401311470 0.235533810 0.575955410 0.366472280 0.267683510 0.541229640 0.170819090 0.272989270 0.369800320 0.361612880 0.310050670 0.374293690 0.270792390 0.251736340 0.378002640 0.251944410 0.121885160 0.460812560 0.195434760 0.132600630 0.437415430 0.308212430 0.170292670 0.413170110 0.222768550 0.184071330 0.583847140 0.125507620 0.115219850 0.578254710 0.319611560 0.383520320 0.555610490 0.286750960 0.372402270 0.594719960 0.440115610 0.484054560 0.457302620 0.402310550 0.451249820 0.401262520 0.237883730 0.351711410 0.363258180 0.468142620 0.425790660 0.385344240 0.540680880 0.324579030 0.474895250 0.578629650 0.370902200 0.489117110 0.633238470 0.467669570 0.546352760 0.304427710 0.342870900 0.600977190 0.283262050 0.638747030 0.643728330 0.535812200 0.697975150 0.641924460 0.464285700 0.595898540 0.621115090 0.295521780 0.589978200 0.615971800 0.664499960 0.635088120 0.497190730 0.577157590 0.548445730 0.604958480 0.504614040 0.583567790 0.827681440 0.437902090 0.586149780 0.784260540 0.541378250 0.551770090 0.754992570 0.453328560 0.634486770 0.753224740 0.271004090 0.680066260 0.809315540 0.484540040 0.636035070 0.418959840 0.318998390 0.666248050 0.402589620 0.473760770 0.518823110 0.291159900 0.380518530 0.551870700 0.366445750 0.268824430 0.519210950 0.417973930 0.563777680 0.537801260 0.297018750 0.554674320 0.595628730 0.434579200 0.645647400 0.619512610 0.358348060 0.645104900 0.618296500 0.270872020 0.262578210 0.602826960 0.220161330 0.344634310 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) 0.22573967 0.52576584 0.34271560 0.27848930 0.39430433 0.29716429 0.14845189 0.45404802 0.24543107 0.66217308 0.65031275 0.46843340 0.59935400 0.60031883 0.58657233 0.58471431 0.77696617 0.46832080 0.27848815 0.48780730 0.30122234 0.17954486 0.53395391 0.26250509 0.36812230 0.53793674 0.37410033 0.42962204 0.45289764 0.31009933 0.38237880 0.41546580 0.50777284 0.62691542 0.58970887 0.45377946 0.63638762 0.73238663 0.42024354 0.62740237 0.42190418 0.42078761 0.56085411 0.32289253 0.34834311 0.55633038 0.36817479 0.54740894 0.29138118 0.51408282 0.19983189 0.31535492 0.51517094 0.37421526 0.20388909 0.56344494 0.17094531 0.14407149 0.59187715 0.29495792 0.57714036 0.59405748 0.35159816 0.62819970 0.50214915 0.44410300 0.62775217 0.71701502 0.31111827 0.68121472 0.78061150 0.43323899 0.39208042 0.46221098 0.41260453 0.35458438 0.45560965 0.59433588 0.38161110 0.58073325 0.21270585 0.57930114 0.37104221 0.43127457 0.59279504 0.38683776 0.62216128 0.59311568 0.25680219 0.30332393 0.21497673 0.49671931 0.40131147 0.23553381 0.57595541 0.36647228 0.26768351 0.54122964 0.17081909 0.27298927 0.36980032 0.36161288 0.31005067 0.37429369 0.27079239 0.25173634 0.37800264 0.25194441 0.12188516 0.46081256 0.19543476 0.13260063 0.43741543 0.30821243 0.17029267 0.41317011 0.22276855 0.18407133 0.58384714 0.12550762 0.11521985 0.57825471 0.31961156 0.38352032 0.55561049 0.28675096 0.37240227 0.59471996 0.44011561 0.48405456 0.45730262 0.40231055 0.45124982 0.40126252 0.23788373 0.35171141 0.36325818 0.46814262 0.42579066 0.38534424 0.54068088 0.32457903 0.47489525 0.57862965 0.37090220 0.48911711 0.63323847 0.46766957 0.54635276 0.30442771 0.34287090 0.60097719 0.28326205 0.63874703 0.64372833 0.53581220 0.69797515 0.64192446 0.46428570 0.59589854 0.62111509 0.29552178 0.58997820 0.61597180 0.66449996 0.63508812 0.49719073 0.57715759 0.54844573 0.60495848 0.50461404 0.58356779 0.82768144 0.43790209 0.58614978 0.78426054 0.54137825 0.55177009 0.75499257 0.45332856 0.63448677 0.75322474 0.27100409 0.68006626 0.80931554 0.48454004 0.63603507 0.41895984 0.31899839 0.66624805 0.40258962 0.47376077 0.51882311 0.29115990 0.38051853 0.55187070 0.36644575 0.26882443 0.51921095 0.41797393 0.56377768 0.53780126 0.29701875 0.55467432 0.59562873 0.43457920 0.64564740 0.61951261 0.35834806 0.64510490 0.61829650 0.27087202 0.26257821 0.60282696 0.22016133 0.34463431 position of ions in cartesian coordinates (Angst): 6.77219010 10.51531680 5.14073400 8.35467900 7.88608660 4.45746435 4.45355670 9.08096040 3.68146605 19.86519240 13.00625500 7.02650100 17.98062000 12.00637660 8.79858495 17.54142930 15.53932340 7.02481200 8.35464450 9.75614600 4.51833510 5.38634580 10.67907820 3.93757635 11.04366900 10.75873480 5.61150495 12.88866120 9.05795280 4.65148995 11.47136400 8.30931600 7.61659260 18.80746260 11.79417740 6.80669190 19.09162860 14.64773260 6.30365310 18.82207110 8.43808360 6.31181415 16.82562330 6.45785060 5.22514665 16.68991140 7.36349580 8.21113410 8.74143540 10.28165640 2.99747835 9.46064760 10.30341880 5.61322890 6.11667270 11.26889880 2.56417965 4.32214470 11.83754300 4.42436880 17.31421080 11.88114960 5.27397240 18.84599100 10.04298300 6.66154500 18.83256510 14.34030040 4.66677405 20.43644160 15.61223000 6.49858485 11.76241260 9.24421960 6.18906795 10.63753140 9.11219300 8.91503820 11.44833300 11.61466500 3.19058775 17.37903420 7.42084420 6.46911855 17.78385120 7.73675520 9.33241920 17.79347040 5.13604380 4.54985895 6.44930190 9.93438620 6.01967205 7.06601430 11.51910820 5.49708420 8.03050530 10.82459280 2.56228635 8.18967810 7.39600640 5.42419320 9.30152010 7.48587380 4.06188585 7.55209020 7.56005280 3.77916615 3.65655480 9.21625120 2.93152140 3.97801890 8.74830860 4.62318645 5.10878010 8.26340220 3.34152825 5.52213990 11.67694280 1.88261430 3.45659550 11.56509420 4.79417340 11.50560960 11.11220980 4.30126440 11.17206810 11.89439920 6.60173415 14.52163680 9.14605240 6.03465825 13.53749460 8.02525040 3.56825595 10.55134230 7.26516360 7.02213930 12.77371980 7.70688480 8.11021320 9.73737090 9.49790500 8.67944475 11.12706600 9.78234220 9.49857705 14.03008710 10.92705520 4.56641565 10.28612700 12.01954380 4.24893075 19.16241090 12.87456660 8.03718300 20.93925450 12.83848920 6.96428550 17.87695620 12.42230180 4.43282670 17.69934600 12.31943600 9.96749940 19.05264360 9.94381460 8.65736385 16.45337190 12.09916960 7.56921060 17.50703370 16.55362880 6.56853135 17.58449340 15.68521080 8.12067375 16.55310270 15.09985140 6.79992840 19.03460310 15.06449480 4.06506135 20.40198780 16.18631080 7.26810060 19.08105210 8.37919680 4.78497585 19.98744150 8.05179240 7.10641155 15.56469330 5.82319800 5.70777795 16.55612100 7.32891500 4.03236645 15.57632850 8.35947860 8.45666520 16.13403780 5.94037500 8.32011480 17.86886190 8.69158400 9.68471100 18.58537830 7.16696120 9.67657350 18.54889500 5.41744040 3.93867315 18.08480880 4.40322660 5.16951465 -------------------------------------------------------------------------------------------------------- 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 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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 2386 Maximum index for augmentation-charges 1421 (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) : 0.1403557E+04 (-0.4385134E+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 = 14462.59065740 -Hartree energ DENC = -20054.36220150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.05749793 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02564782 eigenvalues EBANDS = -1069.55375037 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1403.55650783 eV energy without entropy = 1403.58215565 energy(sigma->0) = 1403.56505711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1173151E+04 (-0.1100844E+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 = 14462.59065740 -Hartree energ DENC = -20054.36220150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.05749793 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05428417 eigenvalues EBANDS = -2242.78477696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.40541322 eV energy without entropy = 230.35112905 energy(sigma->0) = 230.38731850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5574984E+03 (-0.5492627E+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 = 14462.59065740 -Hartree energ DENC = -20054.36220150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.05749793 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01194823 eigenvalues EBANDS = -2800.24087136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -327.09301711 eV energy without entropy = -327.10496535 energy(sigma->0) = -327.09699986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7295266E+02 (-0.7213311E+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 = 14462.59065740 -Hartree energ DENC = -20054.36220150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.05749793 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01259813 eigenvalues EBANDS = -2873.19418412 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.04567997 eV energy without entropy = -400.05827810 energy(sigma->0) = -400.04987935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1778308E+01 (-0.1772085E+01) number of electron 183.9999843 magnetization augmentation part 7.9553076 magnetization Broyden mixing: rms(total) = 0.40849E+01 rms(broyden)= 0.40822E+01 rms(prec ) = 0.42445E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20054.36220150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.05749793 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01263631 eigenvalues EBANDS = -2874.97253052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.82398819 eV energy without entropy = -401.83662450 energy(sigma->0) = -401.82820029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4129886E+02 (-0.1530401E+02) number of electron 183.9999862 magnetization augmentation part 5.8407747 magnetization Broyden mixing: rms(total) = 0.21159E+01 rms(broyden)= 0.21148E+01 rms(prec ) = 0.21666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0216 1.0216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20457.50241515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.57734828 PAW double counting = 9691.81834990 -9545.77608980 entropy T*S EENTRO = 0.01226592 eigenvalues EBANDS = -2449.48695332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.52513118 eV energy without entropy = -360.53739710 energy(sigma->0) = -360.52921982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1860078E+01 (-0.3036165E+01) number of electron 183.9999864 magnetization augmentation part 5.8717199 magnetization Broyden mixing: rms(total) = 0.13258E+01 rms(broyden)= 0.13249E+01 rms(prec ) = 0.13924E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 1.2069 0.7444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20545.31086812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.36148336 PAW double counting = 13403.16650809 -13257.27032640 entropy T*S EENTRO = 0.01565871 eigenvalues EBANDS = -2364.45987141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.66505278 eV energy without entropy = -358.68071148 energy(sigma->0) = -358.67027235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1940308E+01 (-0.1902910E+01) number of electron 183.9999862 magnetization augmentation part 5.6580348 magnetization Broyden mixing: rms(total) = 0.92137E+00 rms(broyden)= 0.92046E+00 rms(prec ) = 0.97411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0734 1.5431 1.2119 0.4652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20608.13348826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.76868181 PAW double counting = 15046.61913286 -14900.99046838 entropy T*S EENTRO = 0.01464049 eigenvalues EBANDS = -2302.83560624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.72474473 eV energy without entropy = -356.73938522 energy(sigma->0) = -356.72962489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1313987E+01 (-0.7721309E+00) number of electron 183.9999861 magnetization augmentation part 5.8170230 magnetization Broyden mixing: rms(total) = 0.33531E+00 rms(broyden)= 0.33420E+00 rms(prec ) = 0.35822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 2.1524 1.0081 1.0081 0.4430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20661.32226711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.32039546 PAW double counting = 16439.53261283 -16293.96189373 entropy T*S EENTRO = 0.03494329 eigenvalues EBANDS = -2250.84691190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.41075817 eV energy without entropy = -355.44570146 energy(sigma->0) = -355.42240593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2753255E+00 (-0.1322509E+00) number of electron 183.9999865 magnetization augmentation part 5.7595566 magnetization Broyden mixing: rms(total) = 0.18791E+00 rms(broyden)= 0.18771E+00 rms(prec ) = 0.20813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0755 2.2373 1.0151 1.0151 0.6652 0.4449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20709.38259783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.47532988 PAW double counting = 17205.61128719 -17060.13466805 entropy T*S EENTRO = 0.01506316 eigenvalues EBANDS = -2204.55220999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.13543265 eV energy without entropy = -355.15049581 energy(sigma->0) = -355.14045370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8129025E-01 (-0.2451484E-01) number of electron 183.9999863 magnetization augmentation part 5.7637595 magnetization Broyden mixing: rms(total) = 0.11188E+00 rms(broyden)= 0.11165E+00 rms(prec ) = 0.12836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 2.2244 1.2762 0.9578 0.9578 0.4564 0.4564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20724.97415764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.90492041 PAW double counting = 17304.83797469 -17159.34768402 entropy T*S EENTRO = 0.03129105 eigenvalues EBANDS = -2189.33884988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.05414240 eV energy without entropy = -355.08543345 energy(sigma->0) = -355.06457275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3874633E-01 (-0.4212902E-02) number of electron 183.9999864 magnetization augmentation part 5.7590146 magnetization Broyden mixing: rms(total) = 0.61245E-01 rms(broyden)= 0.61207E-01 rms(prec ) = 0.76707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1475 2.0948 2.0948 1.0129 1.0129 0.9079 0.4546 0.4546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20738.88777536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.18586047 PAW double counting = 17296.68078750 -17151.16222962 entropy T*S EENTRO = 0.02973373 eigenvalues EBANDS = -2175.69413578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.01539607 eV energy without entropy = -355.04512980 energy(sigma->0) = -355.02530731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2766641E-01 (-0.3215797E-02) number of electron 183.9999863 magnetization augmentation part 5.7572837 magnetization Broyden mixing: rms(total) = 0.37755E-01 rms(broyden)= 0.37735E-01 rms(prec ) = 0.50979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 2.4788 2.4788 1.0906 1.0906 0.7873 0.7873 0.4539 0.4539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20758.90868346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.51233887 PAW double counting = 17254.05878071 -17108.49277443 entropy T*S EENTRO = 0.03032575 eigenvalues EBANDS = -2156.02008009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.98772965 eV energy without entropy = -355.01805540 energy(sigma->0) = -354.99783824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9727387E-02 (-0.1901046E-02) number of electron 183.9999864 magnetization augmentation part 5.7534679 magnetization Broyden mixing: rms(total) = 0.25020E-01 rms(broyden)= 0.24968E-01 rms(prec ) = 0.35288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1872 2.5238 2.5238 1.1574 1.1574 0.8606 0.7799 0.7799 0.4509 0.4509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20774.90307313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.73705832 PAW double counting = 17218.28778765 -17072.68893884 entropy T*S EENTRO = 0.03149415 eigenvalues EBANDS = -2140.27469341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.97800227 eV energy without entropy = -355.00949641 energy(sigma->0) = -354.98850032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3658443E-02 (-0.1004816E-02) number of electron 183.9999864 magnetization augmentation part 5.7571030 magnetization Broyden mixing: rms(total) = 0.17758E-01 rms(broyden)= 0.17735E-01 rms(prec ) = 0.26448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 2.6310 2.6310 1.2068 1.2068 1.0081 0.8756 0.8756 0.4518 0.4518 0.5646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20782.71137920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.81488053 PAW double counting = 17203.20169785 -17057.59341074 entropy T*S EENTRO = 0.03248618 eigenvalues EBANDS = -2132.55829832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.98166071 eV energy without entropy = -355.01414689 energy(sigma->0) = -354.99248944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7422266E-02 (-0.3195083E-03) number of electron 183.9999864 magnetization augmentation part 5.7541769 magnetization Broyden mixing: rms(total) = 0.11065E-01 rms(broyden)= 0.11051E-01 rms(prec ) = 0.18026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 3.5165 2.5703 1.9771 1.0510 1.0510 1.1109 0.8367 0.8367 0.5777 0.4511 0.4511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20792.59866655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.91945404 PAW double counting = 17190.33797230 -17044.71976091 entropy T*S EENTRO = 0.03429262 eigenvalues EBANDS = -2122.79473749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.98908298 eV energy without entropy = -355.02337560 energy(sigma->0) = -355.00051385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1140772E-01 (-0.6323641E-03) number of electron 183.9999864 magnetization augmentation part 5.7540862 magnetization Broyden mixing: rms(total) = 0.99095E-02 rms(broyden)= 0.98970E-02 rms(prec ) = 0.13787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3016 3.7417 2.5657 2.0142 1.0732 1.0732 1.0954 0.9984 0.8057 0.8057 0.4514 0.4514 0.5436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20804.82962781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.02931279 PAW double counting = 17178.89955644 -17033.26975560 entropy T*S EENTRO = 0.03750521 eigenvalues EBANDS = -2110.69984472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.00049069 eV energy without entropy = -355.03799590 energy(sigma->0) = -355.01299243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4139786E-02 (-0.2521579E-03) number of electron 183.9999864 magnetization augmentation part 5.7541168 magnetization Broyden mixing: rms(total) = 0.89243E-02 rms(broyden)= 0.89163E-02 rms(prec ) = 0.12530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2953 4.0431 2.4752 2.1248 1.1709 1.1709 1.1733 0.7929 0.7929 0.8599 0.7639 0.4512 0.4512 0.5685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20807.05090438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.04022919 PAW double counting = 17179.43132814 -17033.80058782 entropy T*S EENTRO = 0.03871184 eigenvalues EBANDS = -2108.49577044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.00463048 eV energy without entropy = -355.04334232 energy(sigma->0) = -355.01753442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3624989E-02 (-0.5650185E-04) number of electron 183.9999864 magnetization augmentation part 5.7548688 magnetization Broyden mixing: rms(total) = 0.83538E-02 rms(broyden)= 0.83433E-02 rms(prec ) = 0.10557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 4.8072 2.4879 2.2938 1.1009 1.1009 1.2368 1.0818 1.0818 0.8733 0.8733 0.7247 0.4513 0.4513 0.5468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20808.81416963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.04691658 PAW double counting = 17184.03185360 -17038.39982683 entropy T*S EENTRO = 0.03790502 eigenvalues EBANDS = -2106.74329721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.00825547 eV energy without entropy = -355.04616049 energy(sigma->0) = -355.02089048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5166332E-02 (-0.8576693E-04) number of electron 183.9999864 magnetization augmentation part 5.7538573 magnetization Broyden mixing: rms(total) = 0.61192E-02 rms(broyden)= 0.61128E-02 rms(prec ) = 0.72826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 5.5771 2.5790 2.2921 1.2329 1.2329 1.5127 1.0573 1.0573 0.9147 0.9147 0.8155 0.8155 0.4513 0.4513 0.5436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20812.01540422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.06615132 PAW double counting = 17186.60151202 -17040.96770908 entropy T*S EENTRO = 0.03771421 eigenvalues EBANDS = -2103.56804905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.01342180 eV energy without entropy = -355.05113601 energy(sigma->0) = -355.02599320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4468285E-02 (-0.4928161E-04) number of electron 183.9999864 magnetization augmentation part 5.7534574 magnetization Broyden mixing: rms(total) = 0.26583E-02 rms(broyden)= 0.26528E-02 rms(prec ) = 0.39270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 6.1743 2.5856 2.4388 1.7158 1.2295 1.2295 1.1519 1.1519 0.9043 0.9043 0.8726 0.8726 0.8648 0.4513 0.4513 0.5433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20813.86409998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.07233190 PAW double counting = 17185.53112559 -17039.89704943 entropy T*S EENTRO = 0.03788115 eigenvalues EBANDS = -2101.73044232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.01789009 eV energy without entropy = -355.05577124 energy(sigma->0) = -355.03051714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4653890E-02 (-0.3226464E-04) number of electron 183.9999864 magnetization augmentation part 5.7535166 magnetization Broyden mixing: rms(total) = 0.20116E-02 rms(broyden)= 0.20101E-02 rms(prec ) = 0.26274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4766 6.4121 2.8277 2.4460 1.8579 1.2462 1.2462 1.1801 1.1801 0.8997 0.8997 1.0222 0.8659 0.8659 0.7077 0.4513 0.4513 0.5427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20814.82783574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.06881263 PAW double counting = 17187.28201762 -17041.64764688 entropy T*S EENTRO = 0.03772836 eigenvalues EBANDS = -2100.76798296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02254398 eV energy without entropy = -355.06027234 energy(sigma->0) = -355.03512010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2225440E-02 (-0.1069609E-04) number of electron 183.9999864 magnetization augmentation part 5.7535550 magnetization Broyden mixing: rms(total) = 0.15316E-02 rms(broyden)= 0.15307E-02 rms(prec ) = 0.19996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5440 7.0348 3.2336 2.2548 2.0892 1.7191 1.1631 1.1631 1.1376 1.1376 0.9373 0.9373 0.9613 0.9613 0.8079 0.8079 0.4513 0.4513 0.5432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.16595488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.06609950 PAW double counting = 17188.27481962 -17042.64065126 entropy T*S EENTRO = 0.03771167 eigenvalues EBANDS = -2100.42915706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02476942 eV energy without entropy = -355.06248109 energy(sigma->0) = -355.03733997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2409383E-02 (-0.1161447E-04) number of electron 183.9999864 magnetization augmentation part 5.7534780 magnetization Broyden mixing: rms(total) = 0.11336E-02 rms(broyden)= 0.11326E-02 rms(prec ) = 0.14219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5728 7.3140 3.6835 2.4263 2.4263 1.6196 1.2380 1.2380 1.0979 1.0979 0.9360 0.9360 1.0321 0.8803 0.8803 0.8278 0.8044 0.4513 0.4513 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.56188440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.06300615 PAW double counting = 17188.20213723 -17042.56808326 entropy T*S EENTRO = 0.03777370 eigenvalues EBANDS = -2100.03249121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02717880 eV energy without entropy = -355.06495250 energy(sigma->0) = -355.03977003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9080950E-03 (-0.4805875E-05) number of electron 183.9999864 magnetization augmentation part 5.7535766 magnetization Broyden mixing: rms(total) = 0.81014E-03 rms(broyden)= 0.80780E-03 rms(prec ) = 0.98070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5797 7.5689 4.0494 2.3888 2.3888 1.6598 1.2717 1.2717 1.1485 1.1485 1.0822 0.9995 0.9995 0.8327 0.8327 0.8571 0.8571 0.7907 0.4513 0.4513 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.68353196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.06133846 PAW double counting = 17188.66423299 -17043.03000782 entropy T*S EENTRO = 0.03767440 eigenvalues EBANDS = -2099.91015595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02808689 eV energy without entropy = -355.06576129 energy(sigma->0) = -355.04064503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4934749E-03 (-0.1672212E-05) number of electron 183.9999864 magnetization augmentation part 5.7535330 magnetization Broyden mixing: rms(total) = 0.66258E-03 rms(broyden)= 0.66197E-03 rms(prec ) = 0.83214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6253 7.7972 4.5845 2.5115 2.5115 1.6847 1.6847 1.2152 1.2152 1.1990 1.1990 0.8833 0.8833 0.9598 0.9598 0.8853 0.8853 0.8134 0.8134 0.4513 0.4513 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.73559568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.06014147 PAW double counting = 17188.88105675 -17043.24698323 entropy T*S EENTRO = 0.03765461 eigenvalues EBANDS = -2099.85721729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02858037 eV energy without entropy = -355.06623498 energy(sigma->0) = -355.04113191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4256292E-03 (-0.1790684E-05) number of electron 183.9999864 magnetization augmentation part 5.7534698 magnetization Broyden mixing: rms(total) = 0.38479E-03 rms(broyden)= 0.38439E-03 rms(prec ) = 0.48474E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6406 7.8097 5.0865 2.6277 2.6277 1.8344 1.8344 1.2626 1.2626 1.0584 1.0584 1.0552 1.0552 0.8665 0.8665 0.9004 0.9004 0.9125 0.8147 0.8147 0.4513 0.4513 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.80014210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.05950827 PAW double counting = 17188.66489323 -17043.03080985 entropy T*S EENTRO = 0.03768010 eigenvalues EBANDS = -2099.79249865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02900600 eV energy without entropy = -355.06668610 energy(sigma->0) = -355.04156603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1830428E-03 (-0.4473261E-06) number of electron 183.9999864 magnetization augmentation part 5.7534308 magnetization Broyden mixing: rms(total) = 0.32929E-03 rms(broyden)= 0.32782E-03 rms(prec ) = 0.39029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6739 8.1709 5.2456 2.7495 2.7495 1.9847 1.9847 1.2635 1.2635 1.1268 1.1268 0.9148 0.9148 1.0436 1.0436 1.1040 0.9508 0.9508 0.8328 0.8328 0.8003 0.4513 0.4513 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.83254895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.05947389 PAW double counting = 17188.34128490 -17042.70719785 entropy T*S EENTRO = 0.03772363 eigenvalues EBANDS = -2099.76028766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02918904 eV energy without entropy = -355.06691267 energy(sigma->0) = -355.04176358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1290345E-03 (-0.5406328E-06) number of electron 183.9999864 magnetization augmentation part 5.7534845 magnetization Broyden mixing: rms(total) = 0.28928E-03 rms(broyden)= 0.28832E-03 rms(prec ) = 0.33214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6844 8.1806 5.8196 3.1529 2.6237 2.2140 1.6221 1.6221 1.2348 1.2348 1.0139 1.0139 1.0963 1.0963 0.9184 0.9184 1.0571 0.4513 0.4513 0.8755 0.8755 0.8139 0.8139 0.7812 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.88164512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.05959861 PAW double counting = 17188.20717669 -17042.57304343 entropy T*S EENTRO = 0.03768281 eigenvalues EBANDS = -2099.71145064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02931808 eV energy without entropy = -355.06700089 energy(sigma->0) = -355.04187901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5666411E-04 (-0.2081259E-06) number of electron 183.9999864 magnetization augmentation part 5.7534285 magnetization Broyden mixing: rms(total) = 0.43858E-03 rms(broyden)= 0.43696E-03 rms(prec ) = 0.49735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6885 8.3887 5.8881 3.1695 2.5967 2.5967 1.6532 1.6532 1.2868 1.2868 1.1525 1.1525 1.1411 1.1411 0.9801 0.9801 0.8914 0.8914 0.8830 0.8830 0.8090 0.8090 0.4513 0.4513 0.5432 0.5321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.88886438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.05965879 PAW double counting = 17188.05860557 -17042.42446006 entropy T*S EENTRO = 0.03774337 eigenvalues EBANDS = -2099.70442102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02937474 eV energy without entropy = -355.06711811 energy(sigma->0) = -355.04195586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2464733E-04 (-0.1048776E-06) number of electron 183.9999864 magnetization augmentation part 5.7534802 magnetization Broyden mixing: rms(total) = 0.17387E-03 rms(broyden)= 0.17155E-03 rms(prec ) = 0.20018E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7072 8.5643 6.1200 3.6324 2.4916 2.4916 2.0645 1.2693 1.2693 1.5207 1.1603 1.1603 1.2400 1.2400 0.8980 0.8980 0.9864 0.9864 1.0520 0.8907 0.8907 0.8116 0.8116 0.4513 0.4513 0.5431 0.4912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.90191007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.05963302 PAW double counting = 17188.23289861 -17042.59875152 entropy T*S EENTRO = 0.03769106 eigenvalues EBANDS = -2099.69132348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02939939 eV energy without entropy = -355.06709045 energy(sigma->0) = -355.04196307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2509200E-04 (-0.1063005E-06) number of electron 183.9999864 magnetization augmentation part 5.7534612 magnetization Broyden mixing: rms(total) = 0.78844E-04 rms(broyden)= 0.78793E-04 rms(prec ) = 0.91350E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7103 8.6150 6.3861 3.8372 2.4203 2.4066 2.4066 1.2794 1.2794 1.6088 1.1565 1.1565 1.2321 1.2321 1.2190 0.9960 0.9960 0.8954 0.8954 0.8899 0.8899 0.8223 0.8223 0.8005 0.4513 0.4513 0.5431 0.4882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.90861710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.05960328 PAW double counting = 17188.19049550 -17042.55634441 entropy T*S EENTRO = 0.03770201 eigenvalues EBANDS = -2099.68462675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02942448 eV energy without entropy = -355.06712649 energy(sigma->0) = -355.04199182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1010406E-04 (-0.3655283E-07) number of electron 183.9999864 magnetization augmentation part 5.7534512 magnetization Broyden mixing: rms(total) = 0.72208E-04 rms(broyden)= 0.71908E-04 rms(prec ) = 0.83457E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7337 8.7319 6.6040 4.1184 2.5656 2.5656 2.3573 1.2935 1.2935 1.5193 1.5193 1.2021 1.2021 1.2545 1.2545 1.0267 1.0267 0.8985 0.8985 0.9098 0.9098 0.9171 0.9171 0.8078 0.8078 0.4513 0.4513 0.5431 0.4960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.91309083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.05960814 PAW double counting = 17188.15198741 -17042.51783034 entropy T*S EENTRO = 0.03771098 eigenvalues EBANDS = -2099.68018294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02943458 eV energy without entropy = -355.06714556 energy(sigma->0) = -355.04200491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8275358E-05 (-0.3185960E-07) number of electron 183.9999864 magnetization augmentation part 5.7534512 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14462.59065740 -Hartree energ DENC = -20815.91680024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.05959408 PAW double counting = 17188.17142456 -17042.53725932 entropy T*S EENTRO = 0.03770351 eigenvalues EBANDS = -2099.67646845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.02944286 eV energy without entropy = -355.06714637 energy(sigma->0) = -355.04201069 -------------------------------------------------------------------------------------------------------- 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 -57.6206 2 -57.6034 3 -58.0527 4 -58.2950 5 -59.3998 6 -58.2108 7 -93.2215 8 -93.4906 9 -94.5226 10 -94.3749 11 -93.1902 12 -94.8067 13 -94.1432 14 -93.1643 15 -92.3741 16 -92.9113 17 -79.4184 18 -80.2667 19 -80.5484 20 -80.2928 21 -78.6101 22 -79.8851 23 -80.3754 24 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n-local -45.86076 -43.53306 -45.77368 3.59354 5.90254 2.55117 augment 8.98312 9.52906 7.62627 -0.57091 1.11063 -0.28144 Kinetic 2705.87162 2715.51786 2650.30779 5.82691 16.00007 11.17736 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -20.0323622 -19.9368909 -37.6938011 7.9115267 -1.0106258 5.8399126 in kB -3.5661552 -3.5491594 -6.7102393 1.4084076 -0.1799113 1.0396195 external PRESSURE = -4.6085180 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 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0.586E+02 -.239E+02 -.158E+02 0.341E-12 0.171E-12 -.277E-12 -.586E+02 0.239E+02 0.158E+02 0.663E-03 -.593E-03 0.193E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.77219 10.51532 5.14073 0.065347 -0.115673 0.055034 8.35468 7.88609 4.45746 0.027646 -0.031718 0.078559 4.45356 9.08096 3.68147 -0.083786 -0.113422 -0.056903 19.86519 13.00625 7.02650 1.682090 4.103785 0.182497 17.98062 12.00638 8.79858 -1.288419 -1.060979 -1.118378 17.54143 15.53932 7.02481 0.306793 -0.143227 0.051814 8.35464 9.75615 4.51834 -0.315165 -0.314526 -0.589029 5.38635 10.67908 3.93758 0.012283 -0.283419 0.269854 11.04367 10.75873 5.61150 -1.549729 -2.206831 4.101155 12.88866 9.05795 4.65149 4.159190 2.070951 3.149076 11.47136 8.30932 7.61659 -0.048193 -0.939041 -0.041181 18.80746 11.79418 6.80669 -8.342984 -7.973210 -1.778068 19.09163 14.64773 6.30365 0.331630 -0.320947 -0.419749 18.82207 8.43808 6.31181 -0.380548 -0.281000 -1.888521 16.82562 6.45785 5.22515 -0.749588 -1.219674 -2.127689 16.68991 7.36350 8.21113 -2.600786 -1.189617 -3.680435 8.74144 10.28166 2.99748 -0.759663 0.248489 -0.101573 9.46065 10.30342 5.61323 0.323060 0.723775 -0.203774 6.11667 11.26890 2.56418 -0.584993 0.437204 -0.954077 4.32214 11.83754 4.42437 -0.945571 0.328778 0.290425 17.31421 11.88115 5.27397 4.563786 2.176501 -0.661754 18.84599 10.04298 6.66154 0.182690 2.871487 0.421882 18.83257 14.34030 4.66677 0.283419 0.024818 0.798549 20.43644 15.61223 6.49858 -0.242433 0.162582 -0.526398 11.76241 9.24422 6.18907 1.246265 1.449995 -3.157710 10.63753 9.11219 8.91504 0.582934 -0.230577 -0.470138 11.44833 11.61467 3.19059 -2.901346 0.113135 5.439266 17.37903 7.42084 6.46912 1.123893 1.884124 3.612842 17.78385 7.73676 9.33242 3.383624 0.257070 2.959264 17.79347 5.13604 4.54986 -0.797890 1.113646 0.209565 6.44930 9.93439 6.01967 -0.088005 0.056898 0.058381 7.06601 11.51911 5.49708 -0.130327 -0.030253 -0.007254 8.03051 10.82459 2.56229 0.469222 -0.373549 0.305758 8.18968 7.39601 5.42419 -0.050321 0.043818 0.169889 9.30152 7.48587 4.06189 -0.014422 0.116426 -0.067436 7.55209 7.56005 3.77917 0.001914 -0.041297 -0.060387 3.65655 9.21625 2.93152 0.022330 -0.080918 0.017486 3.97802 8.74831 4.62319 0.061233 0.062640 -0.115173 5.10878 8.26340 3.34153 -0.036915 0.045703 -0.022623 5.52214 11.67694 1.88261 0.617165 -0.386371 0.657732 3.45660 11.56509 4.79417 0.497973 0.143874 -0.227049 11.50561 11.11221 4.30126 2.631058 0.884823 -4.938891 11.17207 11.89440 6.60173 0.217091 -0.159323 -0.579550 14.52164 9.14605 6.03466 -1.501560 -0.542385 -1.754744 13.53749 8.02525 3.56826 -1.191788 0.651090 1.171865 10.55134 7.26516 7.02214 0.106662 -0.017192 0.591581 12.77372 7.70688 8.11021 -0.404160 0.276386 -0.054356 9.73737 9.49791 8.67944 -0.625809 0.124564 -0.085078 11.12707 9.78234 9.49858 0.253364 0.038447 0.153364 14.03009 10.92706 4.56642 -1.651734 -2.107847 -0.048788 10.28613 12.01954 4.24893 1.580256 0.134658 -2.959867 19.16241 12.87457 8.03718 1.837526 0.983382 0.708129 20.93925 12.83849 6.96429 0.172448 0.542276 0.153532 17.87696 12.42230 4.43283 -2.177082 -1.854752 3.429846 17.69935 12.31944 9.96750 0.372575 -0.794182 -3.062581 19.05264 9.94381 8.65736 -1.072117 1.742524 0.367918 16.45337 12.09917 7.56921 1.858942 -0.376361 1.968580 17.50703 16.55363 6.56853 0.245733 -0.256707 0.057169 17.58449 15.68521 8.12067 0.102601 -0.072542 -0.154087 16.55310 15.09985 6.79993 0.366220 -0.300462 -0.060253 19.03460 15.06449 4.06506 0.056890 0.353119 -0.317691 20.40199 16.18631 7.26810 0.089797 0.452745 0.345851 19.08105 8.37920 4.78498 0.069714 -0.151999 0.768018 19.98744 8.05179 7.10641 0.262894 -0.677392 0.239005 15.56469 5.82320 5.70778 0.003910 -0.052763 0.048629 16.55612 7.32891 4.03237 0.034265 -0.151904 0.036121 15.57633 8.35948 8.45667 0.286033 -0.225262 -0.358914 16.13404 5.94037 8.32011 0.300559 0.531291 0.052242 17.86886 8.69158 9.68471 -0.051054 0.035124 0.005811 18.58538 7.16696 9.67657 -0.797421 0.473432 -0.477034 18.54889 5.41744 3.93867 0.305822 -0.005011 -0.183676 18.08481 4.40323 5.16951 0.284962 -0.577224 0.384118 ----------------------------------------------------------------------------------- total drift: -0.025613 -0.019007 0.010473 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -355.0294428582 eV energy without entropy= -355.0671463675 energy(sigma->0) = -355.04201069 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.507 0.013 2.193 2 0.672 1.505 0.017 2.194 3 0.671 1.503 0.017 2.191 4 0.690 1.516 0.015 2.221 5 0.733 1.082 0.004 1.819 6 0.668 1.476 0.016 2.160 7 0.671 0.972 0.336 1.979 8 0.674 0.981 0.336 1.991 9 0.680 0.913 0.286 1.879 10 0.696 0.735 0.074 1.505 11 0.680 0.963 0.230 1.874 12 0.690 0.799 0.262 1.751 13 0.663 0.905 0.295 1.863 14 0.670 0.937 0.265 1.871 15 0.681 0.996 0.252 1.929 16 0.683 0.986 0.244 1.913 17 1.247 2.937 0.010 4.194 18 1.247 2.959 0.006 4.211 19 1.243 2.942 0.010 4.195 20 1.244 2.948 0.010 4.203 21 1.282 2.709 0.005 3.996 22 1.239 2.928 0.004 4.171 23 1.246 2.941 0.011 4.198 24 1.248 2.946 0.011 4.205 25 0.985 2.117 0.006 3.108 26 0.970 2.223 0.015 3.209 27 1.121 1.672 0.006 2.799 28 0.978 2.174 0.006 3.157 29 0.967 2.271 0.013 3.251 30 0.971 2.218 0.015 3.205 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.144 0.005 0.000 0.150 34 0.163 0.002 0.000 0.165 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.160 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.148 0.005 0.000 0.153 41 0.151 0.005 0.000 0.157 42 0.159 0.003 0.000 0.162 43 0.145 0.001 0.000 0.145 44 0.112 0.000 0.000 0.112 45 0.125 0.000 0.000 0.126 46 0.150 0.001 0.000 0.151 47 0.147 0.001 0.000 0.147 48 0.164 0.004 0.000 0.168 49 0.162 0.004 0.000 0.166 50 0.100 0.000 0.000 0.100 51 0.109 0.001 0.000 0.110 52 0.133 0.003 0.000 0.136 53 0.156 0.002 0.000 0.159 54 0.120 0.003 0.000 0.122 55 0.130 0.001 0.000 0.132 56 0.098 0.000 0.000 0.098 57 0.099 0.000 0.000 0.100 58 0.159 0.002 0.000 0.161 59 0.160 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.156 0.006 0.000 0.163 62 0.158 0.006 0.000 0.164 63 0.146 0.001 0.000 0.147 64 0.155 0.001 0.000 0.156 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.151 67 0.148 0.001 0.000 0.149 68 0.147 0.001 0.000 0.148 69 0.157 0.004 0.000 0.161 70 0.154 0.004 0.000 0.157 71 0.163 0.004 0.000 0.168 72 0.166 0.004 0.000 0.171 -------------------------------------------------- tot 33.05 53.85 2.80 89.70 total amount of memory used by VASP MPI-rank0 563013. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7981. 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): 708.457 User time (sec): 629.941 System time (sec): 78.515 Elapsed time (sec): 709.971 Maximum memory used (kb): 1304660. Average memory used (kb): N/A Minor page faults: 393167 Major page faults: 0 Voluntary context switches: 12642