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 02:26:48 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.371 0.426 0.569- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86 4 0.584 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.89 5 0.520 0.387 0.463- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.413 0.579 0.418- 20 1.67 19 1.68 3 1.86 1 1.86 9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.230 0.337 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.579 0.380 0.426- 22 1.65 21 1.66 5 1.86 4 1.89 13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.645 0.501 0.460- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.605 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.343 0.563 0.609- 33 0.98 7 1.65 18 0.287 0.480 0.526- 9 1.64 7 1.65 19 0.415 0.623 0.514- 40 0.97 8 1.68 20 0.414 0.630 0.330- 41 0.97 8 1.67 21 0.608 0.331 0.494- 54 0.98 12 1.66 22 0.601 0.456 0.431- 14 1.65 12 1.65 23 0.583 0.219 0.385- 61 0.97 13 1.68 24 0.597 0.221 0.211- 62 0.97 13 1.67 25 0.215 0.407 0.588- 9 1.75 10 1.75 11 1.76 26 0.231 0.350 0.410- 48 1.02 49 1.02 11 1.72 27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73 28 0.629 0.582 0.487- 14 1.74 16 1.75 15 1.76 29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72 30 0.689 0.629 0.634- 72 1.02 71 1.02 15 1.72 31 0.358 0.495 0.373- 1 1.10 32 0.333 0.573 0.401- 1 1.10 33 0.367 0.595 0.596- 17 0.98 34 0.368 0.385 0.521- 2 1.10 35 0.359 0.408 0.634- 2 1.10 36 0.407 0.437 0.578- 2 1.10 37 0.494 0.549 0.412- 3 1.10 38 0.461 0.491 0.352- 3 1.10 39 0.462 0.489 0.470- 3 1.10 40 0.441 0.651 0.524- 19 0.97 41 0.442 0.638 0.302- 20 0.97 42 0.229 0.532 0.635- 9 1.49 43 0.209 0.513 0.479- 9 1.49 44 0.166 0.331 0.688- 10 1.49 45 0.202 0.427 0.762- 10 1.49 46 0.276 0.316 0.549- 11 1.49 47 0.197 0.284 0.545- 11 1.49 48 0.258 0.374 0.383- 26 1.02 49 0.203 0.360 0.377- 26 1.02 50 0.131 0.499 0.697- 27 1.02 51 0.108 0.445 0.623- 27 1.02 52 0.564 0.379 0.263- 4 1.10 53 0.619 0.352 0.289- 4 1.10 54 0.606 0.284 0.477- 21 0.98 55 0.502 0.419 0.417- 5 1.10 56 0.518 0.410 0.530- 5 1.10 57 0.503 0.338 0.466- 5 1.10 58 0.497 0.194 0.263- 6 1.10 59 0.497 0.272 0.204- 6 1.10 60 0.486 0.270 0.320- 6 1.10 61 0.585 0.171 0.383- 23 0.97 62 0.584 0.217 0.152- 24 0.97 63 0.667 0.472 0.540- 14 1.49 64 0.677 0.500 0.383- 14 1.49 65 0.608 0.671 0.603- 15 1.49 66 0.620 0.556 0.658- 15 1.49 67 0.556 0.635 0.415- 16 1.50 68 0.622 0.704 0.425- 16 1.49 69 0.600 0.578 0.268- 29 1.02 70 0.648 0.620 0.274- 29 1.02 71 0.710 0.592 0.651- 30 1.02 72 0.706 0.668 0.606- 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) 0.358441250 0.535733990 0.422981120 0.371196920 0.426484130 0.569425660 0.462126230 0.522383870 0.411918220 0.583506140 0.347102200 0.308838520 0.520277510 0.386724260 0.463394510 0.506517240 0.247490110 0.267291460 0.339532440 0.502461420 0.534095450 0.413196230 0.579267170 0.418216410 0.234334950 0.486032180 0.556648530 0.178658840 0.403062880 0.680059620 0.230241930 0.337345180 0.524151800 0.579284040 0.379815220 0.426411920 0.567418170 0.258112850 0.290848880 0.644929610 0.500533240 0.459598380 0.635980600 0.609391370 0.596970970 0.605487720 0.635325360 0.407667070 0.342849250 0.562669270 0.609357110 0.286635150 0.480307210 0.526101170 0.415150530 0.622606790 0.514171580 0.413545240 0.630028660 0.330233360 0.608422690 0.331140920 0.494013650 0.601161710 0.455528330 0.430917330 0.582521040 0.219436400 0.385229700 0.597160770 0.221276500 0.210937690 0.214656390 0.407362220 0.588132440 0.231471360 0.349588700 0.410499580 0.131117530 0.451328490 0.672908760 0.629353610 0.581605050 0.486561180 0.616653080 0.615816130 0.298128910 0.688781480 0.629305740 0.633607030 0.358231820 0.495223120 0.372985360 0.333297490 0.572544700 0.400910960 0.366594610 0.594874820 0.596224580 0.367860290 0.385470600 0.520959300 0.358534280 0.408427740 0.633940750 0.406909420 0.437468960 0.577699310 0.494406130 0.548796650 0.411802370 0.460534380 0.490966800 0.351579590 0.462061460 0.489030620 0.470160370 0.440658510 0.651495450 0.524189660 0.442340130 0.637549700 0.302472690 0.228567060 0.531748560 0.634625530 0.208834120 0.512660530 0.478928130 0.165801250 0.331345320 0.688224420 0.201718850 0.427463330 0.761898290 0.276179340 0.315689080 0.549045310 0.197111220 0.283957980 0.544512560 0.257885710 0.373720630 0.382663840 0.202993070 0.360431870 0.376603130 0.130953240 0.498957120 0.696548190 0.108477920 0.445395370 0.623082930 0.563984490 0.379007070 0.263152190 0.618787140 0.352301600 0.288997380 0.605894330 0.284072540 0.476612400 0.502046130 0.418738510 0.416684000 0.518448580 0.409949630 0.529841810 0.503213100 0.338098250 0.466083940 0.497247860 0.194355630 0.262733530 0.497195300 0.271613380 0.203946880 0.486135490 0.270312270 0.320159100 0.585456510 0.171133070 0.382909380 0.583915510 0.217091900 0.152290130 0.666969240 0.471824140 0.540231820 0.676614120 0.500194090 0.382927600 0.608405370 0.671399070 0.603374840 0.619565630 0.556293210 0.658456650 0.555713150 0.634606670 0.415134830 0.622477000 0.704168540 0.425454580 0.600164900 0.577598090 0.267744080 0.648243410 0.619639590 0.273687680 0.710082360 0.592015760 0.651080540 0.705712380 0.668228460 0.606207660 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) 0.35844125 0.53573399 0.42298112 0.37119692 0.42648413 0.56942566 0.46212623 0.52238387 0.41191822 0.58350614 0.34710220 0.30883852 0.52027751 0.38672426 0.46339451 0.50651724 0.24749011 0.26729146 0.33953244 0.50246142 0.53409545 0.41319623 0.57926717 0.41821641 0.23433495 0.48603218 0.55664853 0.17865884 0.40306288 0.68005962 0.23024193 0.33734518 0.52415180 0.57928404 0.37981522 0.42641192 0.56741817 0.25811285 0.29084888 0.64492961 0.50053324 0.45959838 0.63598060 0.60939137 0.59697097 0.60548772 0.63532536 0.40766707 0.34284925 0.56266927 0.60935711 0.28663515 0.48030721 0.52610117 0.41515053 0.62260679 0.51417158 0.41354524 0.63002866 0.33023336 0.60842269 0.33114092 0.49401365 0.60116171 0.45552833 0.43091733 0.58252104 0.21943640 0.38522970 0.59716077 0.22127650 0.21093769 0.21465639 0.40736222 0.58813244 0.23147136 0.34958870 0.41049958 0.13111753 0.45132849 0.67290876 0.62935361 0.58160505 0.48656118 0.61665308 0.61581613 0.29812891 0.68878148 0.62930574 0.63360703 0.35823182 0.49522312 0.37298536 0.33329749 0.57254470 0.40091096 0.36659461 0.59487482 0.59622458 0.36786029 0.38547060 0.52095930 0.35853428 0.40842774 0.63394075 0.40690942 0.43746896 0.57769931 0.49440613 0.54879665 0.41180237 0.46053438 0.49096680 0.35157959 0.46206146 0.48903062 0.47016037 0.44065851 0.65149545 0.52418966 0.44234013 0.63754970 0.30247269 0.22856706 0.53174856 0.63462553 0.20883412 0.51266053 0.47892813 0.16580125 0.33134532 0.68822442 0.20171885 0.42746333 0.76189829 0.27617934 0.31568908 0.54904531 0.19711122 0.28395798 0.54451256 0.25788571 0.37372063 0.38266384 0.20299307 0.36043187 0.37660313 0.13095324 0.49895712 0.69654819 0.10847792 0.44539537 0.62308293 0.56398449 0.37900707 0.26315219 0.61878714 0.35230160 0.28899738 0.60589433 0.28407254 0.47661240 0.50204613 0.41873851 0.41668400 0.51844858 0.40994963 0.52984181 0.50321310 0.33809825 0.46608394 0.49724786 0.19435563 0.26273353 0.49719530 0.27161338 0.20394688 0.48613549 0.27031227 0.32015910 0.58545651 0.17113307 0.38290938 0.58391551 0.21709190 0.15229013 0.66696924 0.47182414 0.54023182 0.67661412 0.50019409 0.38292760 0.60840537 0.67139907 0.60337484 0.61956563 0.55629321 0.65845665 0.55571315 0.63460667 0.41513483 0.62247700 0.70416854 0.42545458 0.60016490 0.57759809 0.26774408 0.64824341 0.61963959 0.27368768 0.71008236 0.59201576 0.65108054 0.70571238 0.66822846 0.60620766 position of ions in cartesian coordinates (Angst): 10.75323750 10.71467980 6.34471680 11.13590760 8.52968260 8.54138490 13.86378690 10.44767740 6.17877330 17.50518420 6.94204400 4.63257780 15.60832530 7.73448520 6.95091765 15.19551720 4.94980220 4.00937190 10.18597320 10.04922840 8.01143175 12.39588690 11.58534340 6.27324615 7.03004850 9.72064360 8.34972795 5.35976520 8.06125760 10.20089430 6.90725790 6.74690360 7.86227700 17.37852120 7.59630440 6.39617880 17.02254510 5.16225700 4.36273320 19.34788830 10.01066480 6.89397570 19.07941800 12.18782740 8.95456455 18.16463160 12.70650720 6.11500605 10.28547750 11.25338540 9.14035665 8.59905450 9.60614420 7.89151755 12.45451590 12.45213580 7.71257370 12.40635720 12.60057320 4.95350040 18.25268070 6.62281840 7.41020475 18.03485130 9.11056660 6.46375995 17.47563120 4.38872800 5.77844550 17.91482310 4.42553000 3.16406535 6.43969170 8.14724440 8.82198660 6.94414080 6.99177400 6.15749370 3.93352590 9.02656980 10.09363140 18.88060830 11.63210100 7.29841770 18.49959240 12.31632260 4.47193365 20.66344440 12.58611480 9.50410545 10.74695460 9.90446240 5.59478040 9.99892470 11.45089400 6.01366440 10.99783830 11.89749640 8.94336870 11.03580870 7.70941200 7.81438950 10.75602840 8.16855480 9.50911125 12.20728260 8.74937920 8.66548965 14.83218390 10.97593300 6.17703555 13.81603140 9.81933600 5.27369385 13.86184380 9.78061240 7.05240555 13.21975530 13.02990900 7.86284490 13.27020390 12.75099400 4.53709035 6.85701180 10.63497120 9.51938295 6.26502360 10.25321060 7.18392195 4.97403750 6.62690640 10.32336630 6.05156550 8.54926660 11.42847435 8.28538020 6.31378160 8.23567965 5.91333660 5.67915960 8.16768840 7.73657130 7.47441260 5.73995760 6.08979210 7.20863740 5.64904695 3.92859720 9.97914240 10.44822285 3.25433760 8.90790740 9.34624395 16.91953470 7.58014140 3.94728285 18.56361420 7.04603200 4.33496070 18.17682990 5.68145080 7.14918600 15.06138390 8.37477020 6.25026000 15.55345740 8.19899260 7.94762715 15.09639300 6.76196500 6.99125910 14.91743580 3.88711260 3.94100295 14.91585900 5.43226760 3.05920320 14.58406470 5.40624540 4.80238650 17.56369530 3.42266140 5.74364070 17.51746530 4.34183800 2.28435195 20.00907720 9.43648280 8.10347730 20.29842360 10.00388180 5.74391400 18.25216110 13.42798140 9.05062260 18.58696890 11.12586420 9.87684975 16.67139450 12.69213340 6.22702245 18.67431000 14.08337080 6.38181870 18.00494700 11.55196180 4.01616120 19.44730230 12.39279180 4.10531520 21.30247080 11.84031520 9.76620810 21.17137140 13.36456920 9.09311490 -------------------------------------------------------------------------------------------------------- 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 1508474. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2401 Maximum index for augmentation-charges 4252 (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 : 306 total energy-change (2. order) : 0.1620319E+04 (-0.4228160E+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 = 15271.69264240 -Hartree energ DENC = -20789.05500361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94030477 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01696367 eigenvalues EBANDS = -932.12631850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1620.31854092 eV energy without entropy = 1620.30157725 energy(sigma->0) = 1620.31288636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1319457E+04 (-0.1241083E+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 = 15271.69264240 -Hartree energ DENC = -20789.05500361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94030477 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01375752 eigenvalues EBANDS = -2251.57966017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 300.86199309 eV energy without entropy = 300.84823557 energy(sigma->0) = 300.85740725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6588825E+03 (-0.6548722E+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 = 15271.69264240 -Hartree energ DENC = -20789.05500361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94030477 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01343295 eigenvalues EBANDS = -2910.46184698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.02051829 eV energy without entropy = -358.03395124 energy(sigma->0) = -358.02499594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7519270E+02 (-0.7491823E+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 = 15271.69264240 -Hartree energ DENC = -20789.05500361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94030477 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03033418 eigenvalues EBANDS = -2985.67145209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.21322217 eV energy without entropy = -433.24355635 energy(sigma->0) = -433.22333356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1687083E+01 (-0.1684675E+01) number of electron 184.0000001 magnetization augmentation part 8.2907387 magnetization Broyden mixing: rms(total) = 0.42662E+01 rms(broyden)= 0.42636E+01 rms(prec ) = 0.44262E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -20789.05500361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94030477 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03055475 eigenvalues EBANDS = -2987.35875550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90030500 eV energy without entropy = -434.93085976 energy(sigma->0) = -434.91048992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4597601E+02 (-0.1505200E+02) number of electron 183.9999998 magnetization augmentation part 6.3918849 magnetization Broyden mixing: rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01 rms(prec ) = 0.21229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 1.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21215.32488321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.26518501 PAW double counting = 10129.31846328 -9983.83075357 entropy T*S EENTRO = 0.04439032 eigenvalues EBANDS = -2535.33104621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.92429639 eV energy without entropy = -388.96868671 energy(sigma->0) = -388.93909316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3481425E+01 (-0.1257237E+01) number of electron 183.9999998 magnetization augmentation part 6.1013403 magnetization Broyden mixing: rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21354.99075706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.44116080 PAW double counting = 15036.65376184 -14891.87900467 entropy T*S EENTRO = 0.04643771 eigenvalues EBANDS = -2399.64881816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.44287155 eV energy without entropy = -385.48930926 energy(sigma->0) = -385.45835079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1418056E+01 (-0.2736610E+00) number of electron 183.9999998 magnetization augmentation part 6.1944748 magnetization Broyden mixing: rms(total) = 0.43216E+00 rms(broyden)= 0.43209E+00 rms(prec ) = 0.45049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.2537 1.0715 1.0715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21425.47920025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.42059038 PAW double counting = 17267.69873022 -17123.14234080 entropy T*S EENTRO = 0.01915148 eigenvalues EBANDS = -2331.47609457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.02481554 eV energy without entropy = -384.04396702 energy(sigma->0) = -384.03119936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5717517E+00 (-0.6104272E-01) number of electron 183.9999999 magnetization augmentation part 6.1668504 magnetization Broyden mixing: rms(total) = 0.10096E+00 rms(broyden)= 0.10088E+00 rms(prec ) = 0.12030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 2.2768 1.0372 1.0372 1.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21504.73408575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53880834 PAW double counting = 18929.99935722 -18785.73840237 entropy T*S EENTRO = 0.03623442 eigenvalues EBANDS = -2255.48932369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45306383 eV energy without entropy = -383.48929825 energy(sigma->0) = -383.46514197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5075856E-01 (-0.2935830E-01) number of electron 183.9999998 magnetization augmentation part 6.1526506 magnetization Broyden mixing: rms(total) = 0.10983E+00 rms(broyden)= 0.10960E+00 rms(prec ) = 0.12673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 2.2751 1.2777 1.0068 1.0068 0.3958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21528.12493058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20213897 PAW double counting = 19024.26570237 -18879.95986257 entropy T*S EENTRO = 0.04152103 eigenvalues EBANDS = -2232.76122248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40230527 eV energy without entropy = -383.44382630 energy(sigma->0) = -383.41614561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1660083E-01 (-0.1745485E-01) number of electron 184.0000000 magnetization augmentation part 6.1524854 magnetization Broyden mixing: rms(total) = 0.72845E-01 rms(broyden)= 0.72533E-01 rms(prec ) = 0.86809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1234 2.2613 1.3457 1.0082 1.0082 0.8211 0.2960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21531.59449374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26585105 PAW double counting = 19023.60644296 -18879.28398371 entropy T*S EENTRO = 0.04434688 eigenvalues EBANDS = -2229.35821587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38570444 eV energy without entropy = -383.43005132 energy(sigma->0) = -383.40048673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1226351E-01 (-0.3197106E-02) number of electron 183.9999999 magnetization augmentation part 6.1528657 magnetization Broyden mixing: rms(total) = 0.53498E-01 rms(broyden)= 0.53450E-01 rms(prec ) = 0.67820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2193 2.2391 2.2391 1.1069 1.1069 0.7625 0.7625 0.3182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21541.08171097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44108886 PAW double counting = 19021.29981885 -18876.93843464 entropy T*S EENTRO = 0.04372198 eigenvalues EBANDS = -2220.07227301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37344093 eV energy without entropy = -383.41716291 energy(sigma->0) = -383.38801493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1161712E-01 (-0.1309368E-01) number of electron 183.9999999 magnetization augmentation part 6.1527206 magnetization Broyden mixing: rms(total) = 0.73396E-01 rms(broyden)= 0.73111E-01 rms(prec ) = 0.83433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1562 2.3197 2.3197 1.1361 1.1361 0.8480 0.8480 0.3374 0.3044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21561.14500437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78464658 PAW double counting = 18992.81748936 -18848.38635685 entropy T*S EENTRO = 0.04426966 eigenvalues EBANDS = -2200.41121620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36182382 eV energy without entropy = -383.40609348 energy(sigma->0) = -383.37658037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.9157079E-02 (-0.6004786E-02) number of electron 183.9999999 magnetization augmentation part 6.1510253 magnetization Broyden mixing: rms(total) = 0.21790E-01 rms(broyden)= 0.21445E-01 rms(prec ) = 0.32188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1853 2.6867 2.6867 1.0643 1.0643 0.9345 0.9345 0.5987 0.4072 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21567.66389610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91212684 PAW double counting = 18998.22946003 -18853.79064254 entropy T*S EENTRO = 0.04257477 eigenvalues EBANDS = -2194.01663773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35266674 eV energy without entropy = -383.39524151 energy(sigma->0) = -383.36685833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2494393E-02 (-0.7227876E-03) number of electron 183.9999999 magnetization augmentation part 6.1492684 magnetization Broyden mixing: rms(total) = 0.18654E-01 rms(broyden)= 0.18641E-01 rms(prec ) = 0.25728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 3.0516 2.5375 1.1379 1.1379 1.1447 1.1447 0.9808 0.5353 0.3997 0.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21579.81971503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10816209 PAW double counting = 18983.21008558 -18838.74780389 entropy T*S EENTRO = 0.04197661 eigenvalues EBANDS = -2182.08221450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35516113 eV energy without entropy = -383.39713774 energy(sigma->0) = -383.36915333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1159101E-01 (-0.5812537E-03) number of electron 183.9999999 magnetization augmentation part 6.1470936 magnetization Broyden mixing: rms(total) = 0.16499E-01 rms(broyden)= 0.16481E-01 rms(prec ) = 0.21298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2811 3.4910 2.5166 1.4579 1.4579 1.0580 1.0580 0.8798 0.8798 0.6117 0.3931 0.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21588.60826205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19871700 PAW double counting = 18970.12417358 -18825.65841150 entropy T*S EENTRO = 0.04145601 eigenvalues EBANDS = -2173.39877316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36675214 eV energy without entropy = -383.40820815 energy(sigma->0) = -383.38057081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1158879E-01 (-0.3031570E-03) number of electron 183.9999999 magnetization augmentation part 6.1472348 magnetization Broyden mixing: rms(total) = 0.86181E-02 rms(broyden)= 0.86015E-02 rms(prec ) = 0.11851E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 4.3336 2.4789 2.2195 1.0586 1.0586 1.1861 1.1861 0.9759 0.7955 0.5897 0.3945 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21596.32993266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25149403 PAW double counting = 18953.62278389 -18809.15050916 entropy T*S EENTRO = 0.04109717 eigenvalues EBANDS = -2165.74762220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37834093 eV energy without entropy = -383.41943810 energy(sigma->0) = -383.39203998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9873830E-02 (-0.2276936E-03) number of electron 183.9999999 magnetization augmentation part 6.1466445 magnetization Broyden mixing: rms(total) = 0.83585E-02 rms(broyden)= 0.83312E-02 rms(prec ) = 0.98779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 4.7112 2.5366 2.2799 1.2063 1.2063 1.1086 1.0843 1.0843 0.8615 0.8615 0.5715 0.3948 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21601.87564337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28865581 PAW double counting = 18949.44336617 -18804.97063898 entropy T*S EENTRO = 0.04042423 eigenvalues EBANDS = -2160.24872660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38821476 eV energy without entropy = -383.42863898 energy(sigma->0) = -383.40168950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6031620E-02 (-0.5793012E-04) number of electron 183.9999999 magnetization augmentation part 6.1465847 magnetization Broyden mixing: rms(total) = 0.63818E-02 rms(broyden)= 0.63795E-02 rms(prec ) = 0.75589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 5.2632 2.4832 2.4832 1.4255 1.4255 1.1164 1.1164 0.9771 0.9771 1.0300 0.7875 0.5793 0.3947 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21603.65117684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29214621 PAW double counting = 18950.10361091 -18805.63050137 entropy T*S EENTRO = 0.04036009 eigenvalues EBANDS = -2158.48303336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39424638 eV energy without entropy = -383.43460647 energy(sigma->0) = -383.40769974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6960031E-02 (-0.3717482E-04) number of electron 183.9999999 magnetization augmentation part 6.1466316 magnetization Broyden mixing: rms(total) = 0.39989E-02 rms(broyden)= 0.39981E-02 rms(prec ) = 0.48899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 6.3776 2.8960 2.3794 1.5583 1.3402 1.3402 1.0906 1.0906 0.9821 0.9821 0.8818 0.8818 0.5761 0.3947 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21605.31605977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29290451 PAW double counting = 18955.15757925 -18810.68321435 entropy T*S EENTRO = 0.04031096 eigenvalues EBANDS = -2156.82707501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40120641 eV energy without entropy = -383.44151737 energy(sigma->0) = -383.41464340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4816308E-02 (-0.2565189E-04) number of electron 183.9999999 magnetization augmentation part 6.1467723 magnetization Broyden mixing: rms(total) = 0.20987E-02 rms(broyden)= 0.20880E-02 rms(prec ) = 0.25934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 6.6360 2.9325 2.3123 1.5946 1.3242 1.3242 1.2725 1.2725 0.9864 0.9864 0.9002 0.8594 0.8594 0.5761 0.3947 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.33475672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28741123 PAW double counting = 18955.81823150 -18811.34277258 entropy T*S EENTRO = 0.04030024 eigenvalues EBANDS = -2155.80878438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40602272 eV energy without entropy = -383.44632295 energy(sigma->0) = -383.41945613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2212448E-02 (-0.1144008E-04) number of electron 183.9999999 magnetization augmentation part 6.1467018 magnetization Broyden mixing: rms(total) = 0.15890E-02 rms(broyden)= 0.15845E-02 rms(prec ) = 0.19897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6085 7.2419 3.4581 2.2709 2.0040 1.4863 1.4863 1.2268 1.2268 0.9331 0.9331 1.0084 1.0084 0.9007 0.9007 0.5762 0.3947 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.50711919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28415960 PAW double counting = 18955.99042888 -18811.51488267 entropy T*S EENTRO = 0.04023465 eigenvalues EBANDS = -2155.63540443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40823517 eV energy without entropy = -383.44846982 energy(sigma->0) = -383.42164672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2427965E-02 (-0.1026116E-04) number of electron 183.9999999 magnetization augmentation part 6.1465367 magnetization Broyden mixing: rms(total) = 0.88054E-03 rms(broyden)= 0.88025E-03 rms(prec ) = 0.11305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6808 7.9355 4.0311 2.3843 2.3843 1.5650 1.5650 1.1839 1.1839 0.9422 0.9422 1.0464 1.0464 0.9493 0.9182 0.9182 0.5762 0.3947 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.76228362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28036299 PAW double counting = 18957.62995536 -18813.15472909 entropy T*S EENTRO = 0.04018453 eigenvalues EBANDS = -2155.37850130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41066313 eV energy without entropy = -383.45084766 energy(sigma->0) = -383.42405797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1359430E-02 (-0.8186517E-05) number of electron 183.9999999 magnetization augmentation part 6.1465137 magnetization Broyden mixing: rms(total) = 0.67963E-03 rms(broyden)= 0.67924E-03 rms(prec ) = 0.80743E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7103 8.1895 4.4342 2.5090 2.5090 1.3923 1.3923 1.5254 1.5254 0.9342 0.9342 1.0720 1.0720 1.1371 0.8666 0.8666 0.8773 0.5762 0.3947 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.79545480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27682741 PAW double counting = 18957.58918128 -18813.11363664 entropy T*S EENTRO = 0.04012679 eigenvalues EBANDS = -2155.34341460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41202256 eV energy without entropy = -383.45214935 energy(sigma->0) = -383.42539816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4438061E-03 (-0.2012040E-05) number of electron 183.9999999 magnetization augmentation part 6.1465751 magnetization Broyden mixing: rms(total) = 0.47077E-03 rms(broyden)= 0.47040E-03 rms(prec ) = 0.55252E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7269 8.4553 4.7770 2.5580 2.5580 1.6801 1.6801 1.4397 1.4397 0.9279 0.9279 1.1721 1.0604 1.0604 0.2880 0.3947 0.5762 0.9152 0.9152 0.8557 0.8557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.77890806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27554050 PAW double counting = 18957.28504171 -18812.80936198 entropy T*S EENTRO = 0.04011303 eigenvalues EBANDS = -2155.35923956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41246637 eV energy without entropy = -383.45257939 energy(sigma->0) = -383.42583738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1998285E-03 (-0.8985867E-06) number of electron 183.9999999 magnetization augmentation part 6.1465797 magnetization Broyden mixing: rms(total) = 0.36916E-03 rms(broyden)= 0.36876E-03 rms(prec ) = 0.42185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7464 8.5897 5.1156 2.6451 2.6451 1.6207 1.6207 1.7661 1.4321 1.1798 1.1798 0.9368 0.9368 1.0563 1.0563 0.8920 0.8920 0.9623 0.8877 0.5762 0.3947 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.78631325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27560475 PAW double counting = 18957.15443738 -18812.67889658 entropy T*S EENTRO = 0.04011069 eigenvalues EBANDS = -2155.35195718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41266620 eV energy without entropy = -383.45277688 energy(sigma->0) = -383.42603643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1121990E-03 (-0.4761255E-06) number of electron 183.9999999 magnetization augmentation part 6.1465488 magnetization Broyden mixing: rms(total) = 0.21552E-03 rms(broyden)= 0.21539E-03 rms(prec ) = 0.25977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7578 8.6774 5.3912 2.8944 2.5485 1.8219 1.8219 1.5570 1.5570 1.2310 1.2310 0.9298 0.9298 0.2880 0.3947 1.0875 1.0875 0.5762 1.0159 1.0159 0.8629 0.8629 0.8888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.78464405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27598625 PAW double counting = 18957.07186567 -18812.59646866 entropy T*S EENTRO = 0.04010405 eigenvalues EBANDS = -2155.35396964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41277839 eV energy without entropy = -383.45288244 energy(sigma->0) = -383.42614641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.7028152E-04 (-0.4691276E-06) number of electron 183.9999999 magnetization augmentation part 6.1464907 magnetization Broyden mixing: rms(total) = 0.26519E-03 rms(broyden)= 0.26502E-03 rms(prec ) = 0.28750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7529 8.7322 5.5810 3.1210 2.5113 1.9426 1.9426 1.4248 1.4248 1.2379 1.2379 1.3068 0.9305 0.9305 0.2880 0.3947 1.0749 1.0749 0.5762 0.9451 0.9451 0.9869 0.8531 0.8531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.78179536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27620086 PAW double counting = 18957.05463153 -18812.57929535 entropy T*S EENTRO = 0.04009217 eigenvalues EBANDS = -2155.35703052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41284868 eV energy without entropy = -383.45294085 energy(sigma->0) = -383.42621273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2929381E-04 (-0.1511922E-06) number of electron 183.9999999 magnetization augmentation part 6.1465105 magnetization Broyden mixing: rms(total) = 0.17071E-03 rms(broyden)= 0.17051E-03 rms(prec ) = 0.19212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7717 8.8256 5.7814 3.2266 2.3413 2.3413 1.6120 1.6120 1.6086 1.6086 1.3509 1.3509 0.2880 0.3947 0.9259 0.9259 1.1279 1.1279 0.5762 0.9747 0.9747 0.8754 0.8754 0.8969 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.77439601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27586466 PAW double counting = 18956.90515063 -18812.42973787 entropy T*S EENTRO = 0.04008375 eigenvalues EBANDS = -2155.36419113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41287797 eV energy without entropy = -383.45296172 energy(sigma->0) = -383.42623922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2588481E-04 (-0.2880070E-06) number of electron 183.9999999 magnetization augmentation part 6.1465771 magnetization Broyden mixing: rms(total) = 0.23370E-03 rms(broyden)= 0.23353E-03 rms(prec ) = 0.24618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7550 8.8788 5.8614 3.5344 2.4360 2.1018 2.1018 1.6697 1.6697 1.1638 1.1638 1.1569 1.1569 0.2880 0.3947 0.9327 0.9327 1.1370 1.1370 1.0060 1.0060 0.5762 0.9886 0.8664 0.8664 0.8471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.76618827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27563841 PAW double counting = 18956.84168288 -18812.36624205 entropy T*S EENTRO = 0.04007777 eigenvalues EBANDS = -2155.37222060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41290385 eV energy without entropy = -383.45298163 energy(sigma->0) = -383.42626311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1111649E-04 (-0.1051141E-06) number of electron 183.9999999 magnetization augmentation part 6.1465456 magnetization Broyden mixing: rms(total) = 0.89750E-04 rms(broyden)= 0.89458E-04 rms(prec ) = 0.99593E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7898 8.9595 6.2391 4.0249 2.4972 2.4972 2.1689 1.6509 1.6509 1.2263 1.2263 1.2500 1.2500 0.2880 0.3947 0.9265 0.9265 1.1209 1.1209 0.5762 0.9698 0.9698 1.0215 1.0215 0.8593 0.8593 0.8382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.77046901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27601283 PAW double counting = 18956.90412901 -18812.42875122 entropy T*S EENTRO = 0.04007739 eigenvalues EBANDS = -2155.36826196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41291497 eV energy without entropy = -383.45299236 energy(sigma->0) = -383.42627410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8735657E-05 (-0.1070007E-06) number of electron 183.9999999 magnetization augmentation part 6.1465456 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15271.69264240 -Hartree energ DENC = -21606.76794800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27602742 PAW double counting = 18956.94530036 -18812.46992013 entropy T*S EENTRO = 0.04007492 eigenvalues EBANDS = -2155.37080627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41292371 eV energy without entropy = -383.45299863 energy(sigma->0) = -383.42628201 -------------------------------------------------------------------------------------------------------- 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 -57.6208 2 -57.5415 3 -57.8955 4 -57.7010 5 -57.5587 6 -58.0384 7 -93.1896 8 -93.4471 9 -93.2961 10 -93.0163 11 -92.9679 12 -93.2259 13 -93.6000 14 -93.3052 15 -93.0409 16 -93.1876 17 -79.4874 18 -79.9295 19 -80.4074 20 -80.1536 21 -79.5540 22 -79.9347 23 -80.5170 24 -80.2952 25 -72.1826 26 -72.3611 27 -72.5076 28 -72.1650 29 -72.6541 30 -72.3952 31 -41.7194 32 -41.6470 33 -43.5372 34 -41.3523 35 -41.2991 36 -41.3823 37 -41.7227 38 -41.7896 39 -41.7113 40 -44.7480 41 -44.5654 42 -40.0517 43 -39.9530 44 -40.0182 45 -40.0161 46 -39.9232 47 -40.0015 48 -43.0697 49 -43.0864 50 -43.2017 51 -43.2165 52 -41.8299 53 -41.7304 54 -43.6338 55 -41.4887 56 -41.4123 57 -41.4693 58 -41.8224 59 -41.8752 60 -41.8094 61 -44.8262 62 -44.7334 63 -40.0742 64 -40.0276 65 -40.1058 66 -40.0715 67 -40.1624 68 -40.1707 69 -43.3513 70 -43.3187 71 -43.1302 72 -43.1455 E-fermi : -5.3554 XC(G=0): -1.0334 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0765 2.00000 2 -24.9180 2.00000 3 -24.5158 2.00000 4 -24.4203 2.00000 5 -24.2623 2.00000 6 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0.004 8.442 0.002 -0.008 -18.655 -0.004 0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.656 total augmentation occupancy for first ion, spin component: 1 7.253 -3.072 0.019 -0.195 -0.114 0.003 -0.030 -0.018 -3.072 1.328 -0.014 0.157 0.084 -0.001 0.017 0.010 0.019 -0.014 1.591 -0.005 0.003 0.137 0.005 -0.006 -0.195 0.157 -0.005 1.598 -0.006 0.005 0.128 0.002 -0.114 0.084 0.003 -0.006 1.593 -0.006 0.002 0.128 0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 3068.50368 5677.22163 6525.95499 1123.12353 1080.44529 -954.72582 Hartree 5133.48804 7706.24888 8767.00900 898.84524 916.95189 -911.21181 E(xc) -724.15864 -723.66642 -724.22096 0.66351 0.40594 0.02000 Local -10182.02426-15346.71800-17297.76658 -1979.52758 -1983.88373 1878.52000 n-local -63.33254 -63.58095 -66.14336 0.48010 0.45505 1.04321 augment 9.98720 9.33455 11.86841 -2.15427 -0.59652 -0.51547 Kinetic 2734.25180 2718.51805 2758.84520 -42.82153 -13.76228 -12.93350 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5219762 -9.8795112 -11.6905562 -1.3910158 0.0156320 0.1966094 in kB -1.8731191 -1.7587477 -2.0811494 -0.2476282 0.0027828 0.0350003 external PRESSURE = -1.9043387 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 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-.558E+01 0.282E+01 -.684E-04 -.500E-04 -.392E-04 ----------------------------------------------------------------------------------------------- -.419E+02 0.219E+02 0.926E+02 -.156E-12 -.256E-12 0.320E-13 0.418E+02 -.220E+02 -.926E+02 0.181E-02 0.406E-03 -.225E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.75324 10.71468 6.34472 -0.001783 0.033945 -0.014406 11.13591 8.52968 8.54138 0.002837 0.005739 -0.006035 13.86379 10.44768 6.17877 0.008732 0.016053 0.001716 17.50518 6.94204 4.63258 0.019668 0.005653 0.021025 15.60833 7.73449 6.95092 0.036448 -0.037684 -0.031489 15.19552 4.94980 4.00937 0.004395 0.002536 -0.000983 10.18597 10.04923 8.01143 -0.016400 0.001086 -0.019969 12.39589 11.58534 6.27325 -0.061031 0.035632 0.007107 7.03005 9.72064 8.34973 -0.034483 0.002784 0.010291 5.35977 8.06126 10.20089 0.000531 -0.000708 -0.005768 6.90726 6.74690 7.86228 -0.003405 -0.000846 -0.001028 17.37852 7.59630 6.39618 0.037168 -0.045702 0.014043 17.02255 5.16226 4.36273 0.007165 0.001128 0.000276 19.34789 10.01066 6.89398 -0.038981 -0.034669 -0.003467 19.07942 12.18783 8.95456 0.036353 0.010317 0.033267 18.16463 12.70651 6.11501 -0.019173 -0.004342 0.030692 10.28548 11.25339 9.14036 0.003631 0.003447 0.010074 8.59905 9.60614 7.89152 0.056665 0.003546 -0.005403 12.45452 12.45214 7.71257 -0.026354 0.049381 -0.042564 12.40636 12.60057 4.95350 -0.014966 0.048847 0.035540 18.25268 6.62282 7.41020 0.061697 -0.010290 -0.054886 18.03485 9.11057 6.46376 0.029649 -0.010014 0.034020 17.47563 4.38873 5.77845 -0.006608 0.000630 -0.005751 17.91482 4.42553 3.16407 0.007473 -0.004646 0.002937 6.43969 8.14724 8.82199 0.000424 0.002273 -0.002356 6.94414 6.99177 6.15749 0.000427 -0.002435 0.002986 3.93353 9.02657 10.09363 0.002811 -0.001173 0.005270 18.88061 11.63210 7.29842 -0.001668 -0.001718 -0.009305 18.49959 12.31632 4.47193 0.040425 -0.047098 -0.080726 20.66344 12.58611 9.50411 -0.108255 -0.015289 -0.000699 10.74695 9.90446 5.59478 0.007151 0.027413 0.005657 9.99892 11.45089 6.01366 -0.039116 -0.017800 -0.000058 10.99784 11.89750 8.94337 -0.004426 0.000308 0.002356 11.03581 7.70941 7.81439 -0.000104 -0.001251 -0.000740 10.75603 8.16855 9.50911 -0.000554 0.001915 -0.000043 12.20728 8.74938 8.66549 0.000189 -0.003073 -0.001094 14.83218 10.97593 6.17704 -0.069243 0.014141 -0.007920 13.81603 9.81934 5.27369 -0.012203 0.058321 0.042839 13.86184 9.78061 7.05241 -0.013182 0.051372 -0.040032 13.21976 13.02991 7.86284 -0.013024 0.013802 0.014237 13.27020 12.75099 4.53709 -0.037936 0.034795 -0.015313 6.85701 10.63497 9.51938 0.003212 -0.002122 -0.005407 6.26502 10.25321 7.18392 0.005042 -0.002256 0.000496 4.97404 6.62691 10.32337 0.003666 0.002084 0.004910 6.05157 8.54927 11.42847 0.003643 0.003862 0.000078 8.28538 6.31378 8.23568 -0.001106 -0.000721 -0.001761 5.91334 5.67916 8.16769 -0.001860 -0.002093 0.000659 7.73657 7.47441 5.73996 -0.001899 -0.001394 0.000067 6.08979 7.20864 5.64905 -0.003602 0.001005 -0.001212 3.92860 9.97914 10.44822 0.001773 0.002286 -0.000393 3.25434 8.90791 9.34624 -0.000443 -0.002158 -0.001371 16.91953 7.58014 3.94728 0.011828 -0.002139 0.037630 18.56361 7.04603 4.33496 0.007273 -0.010455 -0.019756 18.17683 5.68145 7.14919 0.045941 -0.033159 0.022957 15.06138 8.37477 6.25026 -0.011537 -0.082467 0.013449 15.55346 8.19899 7.94763 -0.006818 -0.045200 -0.012629 15.09639 6.76197 6.99126 0.072290 -0.049566 0.038658 14.91744 3.88711 3.94100 0.002660 -0.004325 -0.000785 14.91586 5.43227 3.05920 -0.005349 -0.001144 0.000610 14.58406 5.40625 4.80239 0.001913 -0.001731 0.000005 17.56370 3.42266 5.74364 0.004124 -0.004339 -0.002151 17.51747 4.34184 2.28435 -0.005160 -0.003157 -0.013933 20.00908 9.43648 8.10348 -0.001378 0.002513 -0.001526 20.29842 10.00388 5.74391 0.000674 -0.001745 -0.007714 18.25216 13.42798 9.05062 0.000704 0.004865 -0.005098 18.58697 11.12586 9.87685 0.005384 0.002024 -0.004287 16.67139 12.69213 6.22702 0.001742 0.002314 0.001201 18.67431 14.08337 6.38182 0.001364 0.001967 -0.001961 18.00495 11.55196 4.01616 0.012027 0.033530 0.015065 19.44730 12.39279 4.10532 -0.054008 -0.007582 0.023404 21.30247 11.84032 9.76621 0.034184 -0.029109 0.011518 21.17137 13.36457 9.09311 0.032770 0.044089 -0.015022 ----------------------------------------------------------------------------------- total drift: -0.014395 -0.035869 0.043843 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4129237066 eV energy without entropy= -383.4529986299 energy(sigma->0) = -383.42628201 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.493 0.013 2.177 2 0.672 1.504 0.017 2.194 3 0.673 1.509 0.017 2.199 4 0.672 1.491 0.013 2.176 5 0.673 1.512 0.017 2.203 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.673 0.964 0.319 1.956 9 0.674 0.965 0.273 1.913 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.668 0.961 0.335 1.964 13 0.672 0.958 0.318 1.949 14 0.674 0.966 0.272 1.911 15 0.678 0.981 0.237 1.896 16 0.679 0.979 0.239 1.897 17 1.244 2.948 0.010 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.948 0.010 4.201 20 1.246 2.941 0.011 4.198 21 1.245 2.946 0.011 4.202 22 1.235 2.972 0.005 4.212 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.238 0.014 3.213 28 0.974 2.199 0.006 3.178 29 0.962 2.236 0.014 3.212 30 0.964 2.237 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.160 0.002 0.000 0.163 38 0.161 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.166 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.78 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508474. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 293.336 User time (sec): 288.645 System time (sec): 4.691 Elapsed time (sec): 293.377 Maximum memory used (kb): 2880724. Average memory used (kb): N/A Minor page faults: 242458 Major page faults: 0 Voluntary context switches: 3326