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 07:48:25 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.226 0.525 0.344- 31 1.10 32 1.10 8 1.84 7 1.87 2 0.279 0.394 0.297- 36 1.10 34 1.10 35 1.10 7 1.86 3 0.149 0.454 0.246- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.659 0.647 0.470- 52 1.16 53 1.18 12 1.94 13 1.97 5 0.569 0.578 0.534- 57 1.25 56 1.26 12 1.81 6 0.585 0.777 0.467- 59 1.10 58 1.11 60 1.11 13 1.93 7 0.279 0.487 0.301- 17 1.65 18 1.66 2 1.86 1 1.87 8 0.180 0.534 0.264- 20 1.65 19 1.67 1 1.84 3 1.87 9 0.367 0.535 0.377- 42 1.53 51 1.56 43 1.56 18 1.63 25 1.75 10 0.441 0.463 0.329- 45 1.61 25 1.70 44 1.71 27 2.15 11 0.383 0.417 0.504- 47 1.53 46 1.57 26 1.76 25 1.84 12 0.611 0.584 0.449- 22 1.66 21 1.73 5 1.81 4 1.94 13 0.637 0.732 0.421- 23 1.69 24 1.69 6 1.93 4 1.97 14 0.627 0.422 0.417- 64 1.51 63 1.52 22 1.70 28 1.74 15 0.560 0.322 0.347- 65 1.51 66 1.53 30 1.71 28 1.81 16 0.555 0.368 0.541- 67 1.48 68 1.50 28 1.73 29 1.74 17 0.293 0.518 0.203- 33 0.99 7 1.65 18 0.315 0.514 0.378- 9 1.63 7 1.66 19 0.205 0.561 0.171- 40 0.99 8 1.67 20 0.145 0.594 0.293- 41 0.98 8 1.65 21 0.585 0.591 0.347- 54 1.08 12 1.73 22 0.628 0.504 0.444- 12 1.66 14 1.70 23 0.629 0.718 0.311- 61 0.96 13 1.69 24 0.682 0.782 0.433- 62 0.95 13 1.69 25 0.399 0.464 0.404- 10 1.70 9 1.75 11 1.84 26 0.356 0.457 0.593- 48 0.98 49 1.00 11 1.76 27 0.432 0.566 0.290- 50 1.24 10 2.15 28 0.580 0.373 0.437- 16 1.73 14 1.74 15 1.81 29 0.592 0.386 0.628- 69 1.04 70 1.06 16 1.74 30 0.594 0.260 0.308- 72 0.98 71 0.99 15 1.71 31 0.215 0.496 0.403- 1 1.10 32 0.235 0.575 0.368- 1 1.10 33 0.268 0.541 0.173- 17 0.99 34 0.273 0.371 0.362- 2 1.10 35 0.310 0.375 0.270- 2 1.10 36 0.252 0.378 0.252- 2 1.10 37 0.122 0.460 0.196- 3 1.10 38 0.133 0.437 0.308- 3 1.10 39 0.170 0.413 0.223- 3 1.10 40 0.185 0.583 0.126- 19 0.99 41 0.116 0.580 0.318- 20 0.98 42 0.382 0.555 0.283- 9 1.53 43 0.372 0.596 0.441- 9 1.56 44 0.483 0.451 0.405- 10 1.71 45 0.451 0.409 0.252- 10 1.61 46 0.351 0.361 0.470- 11 1.57 47 0.426 0.385 0.543- 11 1.53 48 0.326 0.475 0.581- 26 0.98 49 0.372 0.488 0.634- 26 1.00 50 0.473 0.560 0.300- 27 1.24 51 0.394 0.599 0.351- 9 1.56 52 0.641 0.645 0.538- 4 1.16 53 0.698 0.642 0.467- 4 1.18 54 0.596 0.624 0.295- 21 1.08 55 0.580 0.612 0.616- 56 0.568 0.516 0.523- 5 1.26 57 0.538 0.609 0.495- 5 1.25 58 0.583 0.827 0.437- 6 1.11 59 0.586 0.784 0.540- 6 1.10 60 0.552 0.754 0.451- 6 1.11 61 0.634 0.754 0.270- 23 0.96 62 0.680 0.810 0.485- 24 0.95 63 0.636 0.417 0.317- 14 1.52 64 0.666 0.400 0.472- 14 1.51 65 0.517 0.290 0.380- 15 1.51 66 0.551 0.367 0.266- 15 1.53 67 0.520 0.418 0.559- 16 1.48 68 0.537 0.298 0.553- 16 1.50 69 0.596 0.437 0.645- 29 1.04 70 0.620 0.357 0.644- 29 1.06 71 0.618 0.271 0.264- 30 0.99 72 0.603 0.222 0.345- 30 0.98 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) 0.225968190 0.524894950 0.344157610 0.278660170 0.393908200 0.296880250 0.148719200 0.453804720 0.245758770 0.658890000 0.646965610 0.469622690 0.568645090 0.578215090 0.534218030 0.584601920 0.776636000 0.466617390 0.278789610 0.486980370 0.301401520 0.179923890 0.533775260 0.263604780 0.367285430 0.534642270 0.376548100 0.441460540 0.463081180 0.329087180 0.383481840 0.416984710 0.504285640 0.611078400 0.583544820 0.448799200 0.637175360 0.732331730 0.420977990 0.626650690 0.422032920 0.417038570 0.559657070 0.321877790 0.346595700 0.554738650 0.367746170 0.541340400 0.292658970 0.517568240 0.202976910 0.314656540 0.513775980 0.377964500 0.204728230 0.561160280 0.171157660 0.144756580 0.593563130 0.292894920 0.584580790 0.591042740 0.346522780 0.627857610 0.504321410 0.444273400 0.629429390 0.717859370 0.311250830 0.682283280 0.782422490 0.433299320 0.399162580 0.464498900 0.404347260 0.355613150 0.456884380 0.593078040 0.432082230 0.565892020 0.290396410 0.579570070 0.373445450 0.437399210 0.591540660 0.386452240 0.627654020 0.593913810 0.259809010 0.307579590 0.215139430 0.496386190 0.403159620 0.235220650 0.575232100 0.367958630 0.267636560 0.541060730 0.173037400 0.273228140 0.370558140 0.362345560 0.310299150 0.374793100 0.270050790 0.251952130 0.377609480 0.251753570 0.122085580 0.460371100 0.196053410 0.132977630 0.436870330 0.308139820 0.170480560 0.413007590 0.222668980 0.185280510 0.582833330 0.126428510 0.115967530 0.579650930 0.318415820 0.381977010 0.555307810 0.282998290 0.372156860 0.595642350 0.440807980 0.483224880 0.450577590 0.404578900 0.450536600 0.408754580 0.252200750 0.350777670 0.361343720 0.469916820 0.425657630 0.385205110 0.543179380 0.325863930 0.474800930 0.580555530 0.371648010 0.488342480 0.633616680 0.473096610 0.560077460 0.300065770 0.393836190 0.598830600 0.350895270 0.640740120 0.645498140 0.537819400 0.698043100 0.642099910 0.466688130 0.596402730 0.623863650 0.294866420 0.580273640 0.611671970 0.615820670 0.567771550 0.515797170 0.523430150 0.538495260 0.609329880 0.494832710 0.583294360 0.827349090 0.437277250 0.586085420 0.783642940 0.539627040 0.551854640 0.753554230 0.451425740 0.634188380 0.754232770 0.270432800 0.680233980 0.810008790 0.484856390 0.636031680 0.417169180 0.317487810 0.665795370 0.399812300 0.472454150 0.517153180 0.290097630 0.379756920 0.550843170 0.367029040 0.265898220 0.519581400 0.417800290 0.558940350 0.537164160 0.298085440 0.553006240 0.595788590 0.436544070 0.644596980 0.619858540 0.357297520 0.644314810 0.617579460 0.270775530 0.264375340 0.602895950 0.222270300 0.345344430 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) 0.22596819 0.52489495 0.34415761 0.27866017 0.39390820 0.29688025 0.14871920 0.45380472 0.24575877 0.65889000 0.64696561 0.46962269 0.56864509 0.57821509 0.53421803 0.58460192 0.77663600 0.46661739 0.27878961 0.48698037 0.30140152 0.17992389 0.53377526 0.26360478 0.36728543 0.53464227 0.37654810 0.44146054 0.46308118 0.32908718 0.38348184 0.41698471 0.50428564 0.61107840 0.58354482 0.44879920 0.63717536 0.73233173 0.42097799 0.62665069 0.42203292 0.41703857 0.55965707 0.32187779 0.34659570 0.55473865 0.36774617 0.54134040 0.29265897 0.51756824 0.20297691 0.31465654 0.51377598 0.37796450 0.20472823 0.56116028 0.17115766 0.14475658 0.59356313 0.29289492 0.58458079 0.59104274 0.34652278 0.62785761 0.50432141 0.44427340 0.62942939 0.71785937 0.31125083 0.68228328 0.78242249 0.43329932 0.39916258 0.46449890 0.40434726 0.35561315 0.45688438 0.59307804 0.43208223 0.56589202 0.29039641 0.57957007 0.37344545 0.43739921 0.59154066 0.38645224 0.62765402 0.59391381 0.25980901 0.30757959 0.21513943 0.49638619 0.40315962 0.23522065 0.57523210 0.36795863 0.26763656 0.54106073 0.17303740 0.27322814 0.37055814 0.36234556 0.31029915 0.37479310 0.27005079 0.25195213 0.37760948 0.25175357 0.12208558 0.46037110 0.19605341 0.13297763 0.43687033 0.30813982 0.17048056 0.41300759 0.22266898 0.18528051 0.58283333 0.12642851 0.11596753 0.57965093 0.31841582 0.38197701 0.55530781 0.28299829 0.37215686 0.59564235 0.44080798 0.48322488 0.45057759 0.40457890 0.45053660 0.40875458 0.25220075 0.35077767 0.36134372 0.46991682 0.42565763 0.38520511 0.54317938 0.32586393 0.47480093 0.58055553 0.37164801 0.48834248 0.63361668 0.47309661 0.56007746 0.30006577 0.39383619 0.59883060 0.35089527 0.64074012 0.64549814 0.53781940 0.69804310 0.64209991 0.46668813 0.59640273 0.62386365 0.29486642 0.58027364 0.61167197 0.61582067 0.56777155 0.51579717 0.52343015 0.53849526 0.60932988 0.49483271 0.58329436 0.82734909 0.43727725 0.58608542 0.78364294 0.53962704 0.55185464 0.75355423 0.45142574 0.63418838 0.75423277 0.27043280 0.68023398 0.81000879 0.48485639 0.63603168 0.41716918 0.31748781 0.66579537 0.39981230 0.47245415 0.51715318 0.29009763 0.37975692 0.55084317 0.36702904 0.26589822 0.51958140 0.41780029 0.55894035 0.53716416 0.29808544 0.55300624 0.59578859 0.43654407 0.64459698 0.61985854 0.35729752 0.64431481 0.61757946 0.27077553 0.26437534 0.60289595 0.22227030 0.34534443 position of ions in cartesian coordinates (Angst): 6.77904570 10.49789900 5.16236415 8.35980510 7.87816400 4.45320375 4.46157600 9.07609440 3.68638155 19.76670000 12.93931220 7.04434035 17.05935270 11.56430180 8.01327045 17.53805760 15.53272000 6.99926085 8.36368830 9.73960740 4.52102280 5.39771670 10.67550520 3.95407170 11.01856290 10.69284540 5.64822150 13.24381620 9.26162360 4.93630770 11.50445520 8.33969420 7.56428460 18.33235200 11.67089640 6.73198800 19.11526080 14.64663460 6.31466985 18.79952070 8.44065840 6.25557855 16.78971210 6.43755580 5.19893550 16.64215950 7.35492340 8.12010600 8.77976910 10.35136480 3.04465365 9.43969620 10.27551960 5.66946750 6.14184690 11.22320560 2.56736490 4.34269740 11.87126260 4.39342380 17.53742370 11.82085480 5.19784170 18.83572830 10.08642820 6.66410100 18.88288170 14.35718740 4.66876245 20.46849840 15.64844980 6.49948980 11.97487740 9.28997800 6.06520890 10.66839450 9.13768760 8.89617060 12.96246690 11.31784040 4.35594615 17.38710210 7.46890900 6.56098815 17.74621980 7.72904480 9.41481030 17.81741430 5.19618020 4.61369385 6.45418290 9.92772380 6.04739430 7.05661950 11.50464200 5.51937945 8.02909680 10.82121460 2.59556100 8.19684420 7.41116280 5.43518340 9.30897450 7.49586200 4.05076185 7.55856390 7.55218960 3.77630355 3.66256740 9.20742200 2.94080115 3.98932890 8.73740660 4.62209730 5.11441680 8.26015180 3.34003470 5.55841530 11.65666660 1.89642765 3.47902590 11.59301860 4.77623730 11.45931030 11.10615620 4.24497435 11.16470580 11.91284700 6.61211970 14.49674640 9.01155180 6.06868350 13.51609800 8.17509160 3.78301125 10.52333010 7.22687440 7.04875230 12.76972890 7.70410220 8.14769070 9.77591790 9.49601860 8.70833295 11.14944030 9.76684960 9.50425020 14.19289830 11.20154920 4.50098655 11.81508570 11.97661200 5.26342905 19.22220360 12.90996280 8.06729100 20.94129300 12.84199820 7.00032195 17.89208190 12.47727300 4.42299630 17.40820920 12.23343940 9.23731005 17.03314650 10.31594340 7.85145225 16.15485780 12.18659760 7.42249065 17.49883080 16.54698180 6.55915875 17.58256260 15.67285880 8.09440560 16.55563920 15.07108460 6.77138610 19.02565140 15.08465540 4.05649200 20.40701940 16.20017580 7.27284585 19.08095040 8.34338360 4.76231715 19.97386110 7.99624600 7.08681225 15.51459540 5.80195260 5.69635380 16.52529510 7.34058080 3.98847330 15.58744200 8.35600580 8.38410525 16.11492480 5.96170880 8.29509360 17.87365770 8.73088140 9.66895470 18.59575620 7.14595040 9.66472215 18.52738380 5.41551060 3.96563010 18.08687850 4.44540600 5.18016645 -------------------------------------------------------------------------------------------------------- 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 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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 2381 Maximum index for augmentation-charges 1430 (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) : 0.1418391E+04 (-0.4398798E+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 = 14980.43288602 -Hartree energ DENC = -20548.18121957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.63972969 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03690208 eigenvalues EBANDS = -1081.31356344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1418.39088281 eV energy without entropy = 1418.42778489 energy(sigma->0) = 1418.40318350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1188378E+04 (-0.1115535E+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 = 14980.43288602 -Hartree energ DENC = -20548.18121957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.63972969 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06424671 eigenvalues EBANDS = -2269.79313718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.01245786 eV energy without entropy = 229.94821115 energy(sigma->0) = 229.99104229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5760636E+03 (-0.5716532E+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 = 14980.43288602 -Hartree energ DENC = -20548.18121957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.63972969 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2845.80411810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -346.05117395 eV energy without entropy = -346.06276977 energy(sigma->0) = -346.05503922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7110928E+02 (-0.7067487E+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 = 14980.43288602 -Hartree energ DENC = -20548.18121957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.63972969 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159601 eigenvalues EBANDS = -2916.91339808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16045375 eV energy without entropy = -417.17204975 energy(sigma->0) = -417.16431908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1762448E+01 (-0.1758427E+01) number of electron 183.9999908 magnetization augmentation part 8.0768208 magnetization Broyden mixing: rms(total) = 0.40911E+01 rms(broyden)= 0.40886E+01 rms(prec ) = 0.42495E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -20548.18121957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.63972969 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159607 eigenvalues EBANDS = -2918.67584598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.92290158 eV energy without entropy = -418.93449765 energy(sigma->0) = -418.92676694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4253253E+02 (-0.1457367E+02) number of electron 183.9999927 magnetization augmentation part 6.1011761 magnetization Broyden mixing: rms(total) = 0.20116E+01 rms(broyden)= 0.20107E+01 rms(prec ) = 0.20483E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 1.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -20962.61840140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.78782607 PAW double counting = 9791.69715844 -9645.83080085 entropy T*S EENTRO = 0.01162134 eigenvalues EBANDS = -2481.11236403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.39036882 eV energy without entropy = -376.40199016 energy(sigma->0) = -376.39424260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2914234E+01 (-0.1231099E+01) number of electron 183.9999930 magnetization augmentation part 5.9126023 magnetization Broyden mixing: rms(total) = 0.10164E+01 rms(broyden)= 0.10162E+01 rms(prec ) = 0.10423E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2362 1.2362 1.2362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21079.85821035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.30510286 PAW double counting = 14001.54377518 -13856.08431386 entropy T*S EENTRO = 0.01203854 eigenvalues EBANDS = -2367.06911919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.47613521 eV energy without entropy = -373.48817375 energy(sigma->0) = -373.48014806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1393478E+01 (-0.1778883E+00) number of electron 183.9999928 magnetization augmentation part 5.9411404 magnetization Broyden mixing: rms(total) = 0.44551E+00 rms(broyden)= 0.44546E+00 rms(prec ) = 0.46410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 2.1779 0.9675 1.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21155.63790610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.27076315 PAW double counting = 16090.40367010 -15945.12363744 entropy T*S EENTRO = 0.01159662 eigenvalues EBANDS = -2293.68173549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.08265755 eV energy without entropy = -372.09425417 energy(sigma->0) = -372.08652309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5369399E+00 (-0.7201021E-01) number of electron 183.9999929 magnetization augmentation part 5.9549111 magnetization Broyden mixing: rms(total) = 0.10272E+00 rms(broyden)= 0.10265E+00 rms(prec ) = 0.12309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 2.3040 1.0936 1.0936 0.8669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21230.31497816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.83243494 PAW double counting = 17564.11144698 -17419.00630070 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2221.85450819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.54571769 eV energy without entropy = -371.55731352 energy(sigma->0) = -371.54958296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7712612E-01 (-0.1272437E-01) number of electron 183.9999929 magnetization augmentation part 5.9313697 magnetization Broyden mixing: rms(total) = 0.71629E-01 rms(broyden)= 0.71611E-01 rms(prec ) = 0.88096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 2.1937 1.5936 1.0889 1.0889 0.8344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21257.21270318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.70135137 PAW double counting = 17716.33152618 -17571.23442041 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2195.74053298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46859157 eV energy without entropy = -371.48018741 energy(sigma->0) = -371.47245685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3359564E-01 (-0.3793182E-02) number of electron 183.9999929 magnetization augmentation part 5.9267624 magnetization Broyden mixing: rms(total) = 0.42039E-01 rms(broyden)= 0.42022E-01 rms(prec ) = 0.57594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 2.3028 2.3028 0.9293 0.9293 1.0419 1.0419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21277.31185257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.01625546 PAW double counting = 17678.87163980 -17533.69204656 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -2176.00517952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.43499593 eV energy without entropy = -371.44659177 energy(sigma->0) = -371.43886121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2068706E-01 (-0.1677110E-02) number of electron 183.9999929 magnetization augmentation part 5.9268191 magnetization Broyden mixing: rms(total) = 0.21034E-01 rms(broyden)= 0.21027E-01 rms(prec ) = 0.35079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4783 2.7276 2.5092 1.1387 1.1387 0.9547 0.9396 0.9396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21297.51111597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.35778676 PAW double counting = 17652.41721962 -17507.19677102 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2156.16761570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.41430887 eV energy without entropy = -371.42590470 energy(sigma->0) = -371.41817414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2138477E-02 (-0.1300176E-02) number of electron 183.9999929 magnetization augmentation part 5.9241040 magnetization Broyden mixing: rms(total) = 0.14821E-01 rms(broyden)= 0.14815E-01 rms(prec ) = 0.23808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 2.9547 2.5923 1.2280 1.2280 0.8946 0.8946 1.0056 1.0056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21315.52803456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.60203255 PAW double counting = 17628.86244285 -17483.61363612 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2138.42116256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.41217039 eV energy without entropy = -371.42376623 energy(sigma->0) = -371.41603567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9489225E-02 (-0.6042883E-03) number of electron 183.9999929 magnetization augmentation part 5.9248859 magnetization Broyden mixing: rms(total) = 0.10122E-01 rms(broyden)= 0.10117E-01 rms(prec ) = 0.16194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5741 3.7634 2.5287 1.8670 1.1289 1.1289 1.0004 1.0004 0.8745 0.8745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21326.47797151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.67956858 PAW double counting = 17602.20338162 -17456.94141290 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2127.57141285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.42165961 eV energy without entropy = -371.43325544 energy(sigma->0) = -371.42552489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1140060E-01 (-0.4048913E-03) number of electron 183.9999929 magnetization augmentation part 5.9236177 magnetization Broyden mixing: rms(total) = 0.63476E-02 rms(broyden)= 0.63447E-02 rms(prec ) = 0.94044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6885 5.0268 2.5939 2.3240 1.0185 1.0185 1.0204 1.0313 1.0313 0.9102 0.9102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21338.26765958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78025559 PAW double counting = 17595.27931266 -17450.01248106 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2115.89867527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.43306022 eV energy without entropy = -371.44465605 energy(sigma->0) = -371.43692549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7609287E-02 (-0.2212248E-03) number of electron 183.9999929 magnetization augmentation part 5.9228741 magnetization Broyden mixing: rms(total) = 0.45800E-02 rms(broyden)= 0.45762E-02 rms(prec ) = 0.62511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6844 5.5474 2.5768 2.4617 1.1202 1.1202 1.1090 1.0012 1.0012 0.9163 0.9163 0.7581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21343.83340387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.81333908 PAW double counting = 17595.11504140 -17449.84679545 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2110.37503812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.44066951 eV energy without entropy = -371.45226534 energy(sigma->0) = -371.44453478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8053802E-02 (-0.6010285E-04) number of electron 183.9999929 magnetization augmentation part 5.9233308 magnetization Broyden mixing: rms(total) = 0.36111E-02 rms(broyden)= 0.36096E-02 rms(prec ) = 0.47055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7547 5.9815 2.8633 2.5503 1.7094 0.9576 0.9576 1.2413 0.9810 0.9905 0.9905 0.9170 0.9170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21345.70615629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.81055312 PAW double counting = 17602.34927275 -17457.07999323 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2108.50858710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.44872331 eV energy without entropy = -371.46031914 energy(sigma->0) = -371.45258858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8597349E-02 (-0.5514486E-04) number of electron 183.9999929 magnetization augmentation part 5.9230468 magnetization Broyden mixing: rms(total) = 0.20772E-02 rms(broyden)= 0.20767E-02 rms(prec ) = 0.27355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8343 6.9488 3.2060 2.3835 2.3835 1.1509 1.1509 1.0572 1.0572 0.8938 0.8802 0.8802 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21347.17853328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.80384156 PAW double counting = 17611.53009183 -17466.26050340 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2107.03840480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.45732066 eV energy without entropy = -371.46891649 energy(sigma->0) = -371.46118593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3865574E-02 (-0.2223447E-04) number of electron 183.9999929 magnetization augmentation part 5.9230939 magnetization Broyden mixing: rms(total) = 0.14821E-02 rms(broyden)= 0.14816E-02 rms(prec ) = 0.18745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8374 7.0808 3.6945 2.3748 2.3748 1.1920 1.1920 0.9905 0.9905 1.0943 1.0009 1.0009 0.9133 0.9124 0.9124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21347.70951881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.79397386 PAW double counting = 17611.48304516 -17466.21183229 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2106.50304160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46118623 eV energy without entropy = -371.47278206 energy(sigma->0) = -371.46505151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2103117E-02 (-0.9713134E-05) number of electron 183.9999929 magnetization augmentation part 5.9229214 magnetization Broyden mixing: rms(total) = 0.10266E-02 rms(broyden)= 0.10262E-02 rms(prec ) = 0.12797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8277 7.4414 3.8303 2.3818 2.3818 1.1234 1.1234 1.2631 1.2631 0.9786 0.9786 0.9755 0.9755 0.8684 0.9150 0.9150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21347.94774969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.79130986 PAW double counting = 17611.82904932 -17466.55857272 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2106.26351356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46328935 eV energy without entropy = -371.47488518 energy(sigma->0) = -371.46715462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9061161E-03 (-0.2735419E-05) number of electron 183.9999929 magnetization augmentation part 5.9228855 magnetization Broyden mixing: rms(total) = 0.65694E-03 rms(broyden)= 0.65665E-03 rms(prec ) = 0.86890E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9210 7.8762 4.5362 2.5553 2.5553 1.8800 1.0832 1.0832 1.0677 1.0677 1.2367 1.2367 0.9204 0.9204 0.8603 0.9280 0.9280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21348.09042416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.79085979 PAW double counting = 17611.00818709 -17465.73795951 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2106.12104611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46419546 eV energy without entropy = -371.47579129 energy(sigma->0) = -371.46806074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1108883E-02 (-0.6089581E-05) number of electron 183.9999929 magnetization augmentation part 5.9229276 magnetization Broyden mixing: rms(total) = 0.43459E-03 rms(broyden)= 0.43435E-03 rms(prec ) = 0.53128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9217 8.1636 4.8992 2.6570 2.6570 2.0246 1.1626 1.1626 1.1966 1.1966 0.9719 0.9719 0.9666 0.9666 0.9104 0.9104 0.9257 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21348.19180070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78906073 PAW double counting = 17609.54460524 -17464.27444394 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2106.01891313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46530435 eV energy without entropy = -371.47690018 energy(sigma->0) = -371.46916962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2274022E-03 (-0.7232247E-06) number of electron 183.9999929 magnetization augmentation part 5.9229264 magnetization Broyden mixing: rms(total) = 0.26627E-03 rms(broyden)= 0.26613E-03 rms(prec ) = 0.34524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9337 8.3160 5.2082 2.7212 2.7212 1.8734 1.1802 1.1802 1.3211 1.3211 1.2952 1.0374 1.0374 0.9507 0.9507 0.9387 0.9387 0.9285 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21348.22463838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78907769 PAW double counting = 17609.38532136 -17464.11517222 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2105.98630763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46553175 eV energy without entropy = -371.47712758 energy(sigma->0) = -371.46939703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1765665E-03 (-0.6859016E-06) number of electron 183.9999929 magnetization augmentation part 5.9229156 magnetization Broyden mixing: rms(total) = 0.22905E-03 rms(broyden)= 0.22890E-03 rms(prec ) = 0.27369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9285 8.4252 5.5599 2.9350 2.4608 2.2137 1.2178 1.2178 1.3930 1.3930 0.9915 0.9915 1.0866 1.0866 1.0836 0.9208 0.9208 0.9449 0.9449 0.8547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21348.24792823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78907848 PAW double counting = 17609.52528248 -17464.25512604 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2105.96320245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46570832 eV energy without entropy = -371.47730415 energy(sigma->0) = -371.46957359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6816007E-04 (-0.2547986E-06) number of electron 183.9999929 magnetization augmentation part 5.9229089 magnetization Broyden mixing: rms(total) = 0.16457E-03 rms(broyden)= 0.16452E-03 rms(prec ) = 0.19894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9573 8.4841 5.7993 3.2750 2.4574 2.3530 1.6426 1.3531 1.3531 1.2476 1.2476 1.0263 1.0263 1.1891 1.1891 0.9301 0.9301 0.9242 0.9242 0.9317 0.8620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21348.26089114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78914033 PAW double counting = 17609.59218826 -17464.32207225 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2105.95032911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46577648 eV energy without entropy = -371.47737231 energy(sigma->0) = -371.46964175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7023032E-04 (-0.3156227E-06) number of electron 183.9999929 magnetization augmentation part 5.9229045 magnetization Broyden mixing: rms(total) = 0.10883E-03 rms(broyden)= 0.10874E-03 rms(prec ) = 0.12750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9949 8.6461 6.2678 3.9743 2.6169 2.3699 2.0855 1.2895 1.2895 1.1561 1.1561 1.2720 1.2720 1.0382 1.0382 0.9337 0.9337 0.9273 0.9273 0.8599 0.9195 0.9195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21348.26916752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78904826 PAW double counting = 17609.41220660 -17464.14205542 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2105.94206607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46584671 eV energy without entropy = -371.47744254 energy(sigma->0) = -371.46971198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2856023E-04 (-0.1548452E-06) number of electron 183.9999929 magnetization augmentation part 5.9229064 magnetization Broyden mixing: rms(total) = 0.92313E-04 rms(broyden)= 0.92286E-04 rms(prec ) = 0.10229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9727 8.6080 6.5011 4.0548 2.5505 2.5505 2.0623 1.2793 1.2793 1.1643 1.1643 1.3182 1.3182 1.0306 1.0306 0.9354 0.9354 0.9326 0.9326 0.9739 0.9739 0.9346 0.8694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21348.27934335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78906023 PAW double counting = 17609.46411659 -17464.19392556 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2105.93197061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46587527 eV energy without entropy = -371.47747110 energy(sigma->0) = -371.46974054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8795789E-05 (-0.6074807E-07) number of electron 183.9999929 magnetization augmentation part 5.9229064 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14980.43288602 -Hartree energ DENC = -21348.28256322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78911066 PAW double counting = 17609.54555347 -17464.27536722 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -2105.92880520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.46588406 eV energy without entropy = -371.47747989 energy(sigma->0) = -371.46974934 -------------------------------------------------------------------------------------------------------- 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 -57.4985 2 -57.5629 3 -57.9768 4 -57.9815 5 -58.5190 6 -58.1111 7 -93.0911 8 -93.4334 9 -93.3184 10 -93.7431 11 -93.4254 12 -93.2304 13 -93.7593 14 -93.2064 15 -93.1260 16 -92.8602 17 -79.4492 18 -79.7207 19 -80.5036 20 -80.2559 21 -79.0290 22 -79.3145 23 -80.2447 24 -80.1100 25 -72.2759 26 -72.6666 27 -72.1273 28 -72.1456 29 -72.2458 30 -72.5161 31 -41.7107 32 -41.5842 33 -43.3617 34 -41.3462 35 -41.3324 36 -41.4393 37 -41.7800 38 -41.8232 39 -41.7561 40 -44.6078 41 -44.5290 42 -40.6884 43 -40.5271 44 -39.1012 45 -40.3451 46 -39.6857 47 -40.0402 48 -43.6665 49 -43.4692 50 -40.4546 51 -42.4273 52 -41.7186 53 -41.3627 54 -42.4453 55 -40.8296 56 -41.2144 57 -40.8653 58 -41.7594 59 -41.7220 60 -41.6189 61 -44.6992 62 -44.7891 63 -39.7853 64 -39.5887 65 -40.0215 66 -39.7677 67 -39.8644 68 -39.9202 69 -42.6955 70 -42.5521 71 -43.5595 72 -43.6808 E-fermi : -4.3597 XC(G=0): -1.0412 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0134 2.00000 2 -24.8237 2.00000 3 -24.4293 2.00000 4 -24.3794 2.00000 5 -24.1246 2.00000 6 -23.5982 2.00000 7 -23.4099 2.00000 8 -22.6091 2.00000 9 -20.9275 2.00000 10 -20.9042 2.00000 11 -20.2092 2.00000 12 -20.1209 2.00000 13 -19.5684 2.00000 14 -17.9167 2.00000 15 -17.2564 2.00000 16 -17.0312 2.00000 17 -16.7717 2.00000 18 -16.6126 2.00000 19 -16.3716 2.00000 20 -15.7523 2.00000 21 -13.8701 2.00000 22 -13.4441 2.00000 23 -13.3574 2.00000 24 -13.1317 2.00000 25 -12.9331 2.00000 26 -12.8561 2.00000 27 -12.5584 2.00000 28 -12.3760 2.00000 29 -12.2044 2.00000 30 -12.1205 2.00000 31 -11.8715 2.00000 32 -11.7527 2.00000 33 -11.4373 2.00000 34 -11.3081 2.00000 35 -11.2318 2.00000 36 -11.1759 2.00000 37 -10.4436 2.00000 38 -10.3671 2.00000 39 -10.2448 2.00000 40 -10.0694 2.00000 41 -10.0166 2.00000 42 -10.0052 2.00000 43 -9.8431 2.00000 44 -9.7208 2.00000 45 -9.7100 2.00000 46 -9.6744 2.00000 47 -9.4932 2.00000 48 -9.4069 2.00000 49 -9.3798 2.00000 50 -9.3681 2.00000 51 -9.2412 2.00000 52 -9.1506 2.00000 53 -8.9437 2.00000 54 -8.8699 2.00000 55 -8.7742 2.00000 56 -8.6822 2.00000 57 -8.5253 2.00000 58 -8.4799 2.00000 59 -8.3885 2.00000 60 -8.3402 2.00000 61 -8.3014 2.00000 62 -8.1764 2.00000 63 -8.0241 2.00000 64 -7.9712 2.00000 65 -7.9363 2.00000 66 -7.9265 2.00000 67 -7.8416 2.00000 68 -7.7894 2.00000 69 -7.7771 2.00000 70 -7.6561 2.00000 71 -7.4388 2.00000 72 -7.3144 2.00000 73 -7.2636 2.00000 74 -7.1994 2.00000 75 -7.1122 2.00000 76 -7.0767 2.00000 77 -6.9071 2.00000 78 -6.7335 2.00000 79 -6.6362 2.00000 80 -6.5351 2.00000 81 -6.3477 2.00000 82 -6.3140 2.00000 83 -6.1573 2.00000 84 -6.0858 2.00000 85 -5.9949 2.00000 86 -5.9005 2.00000 87 -5.6858 2.00000 88 -5.6376 2.00000 89 -5.5421 2.00000 90 -5.3419 2.00000 91 -5.2138 2.00000 92 -4.5281 2.00000 93 -1.9321 -0.00000 94 -1.0319 -0.00000 95 -0.8647 -0.00000 96 -0.7640 -0.00000 97 -0.4512 -0.00000 98 -0.3636 -0.00000 99 -0.1850 -0.00000 100 -0.1271 -0.00000 101 -0.1091 -0.00000 102 -0.0788 -0.00000 103 -0.0587 -0.00000 104 0.0411 -0.00000 105 0.0757 -0.00000 106 0.1199 -0.00000 107 0.2494 -0.00000 108 0.2762 -0.00000 109 0.3513 -0.00000 110 0.3675 -0.00000 111 0.4507 -0.00000 112 0.5013 -0.00000 113 0.5540 -0.00000 114 0.6280 -0.00000 115 0.6521 -0.00000 116 0.6603 -0.00000 117 0.7000 -0.00000 118 0.7254 -0.00000 119 0.7413 -0.00000 120 0.7790 -0.00000 121 0.7944 -0.00000 122 0.8295 -0.00000 123 0.8430 -0.00000 124 0.8681 -0.00000 125 0.9243 -0.00000 126 0.9399 -0.00000 127 0.9766 0.00000 128 0.9997 0.00000 129 1.0695 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.176 13.531 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.531 17.992 0.001 0.004 -0.001 -0.004 -0.013 0.003 0.001 0.001 -4.311 0.001 -0.003 8.435 -0.003 0.005 0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.002 -0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423 -0.003 -0.004 8.435 -0.003 0.005 -18.640 0.005 -0.010 -0.010 -0.013 -0.003 8.432 -0.002 0.005 -18.632 0.003 0.002 0.003 0.005 -0.002 8.423 -0.010 0.003 -18.615 total augmentation occupancy for first ion, spin component: 1 7.380 -3.147 0.088 0.183 -0.018 0.013 0.029 -0.003 -3.147 1.369 -0.064 -0.146 0.021 -0.007 -0.016 0.002 0.088 -0.064 1.594 -0.005 -0.006 0.138 -0.003 0.006 0.183 -0.146 -0.005 1.596 0.014 -0.003 0.133 -0.001 -0.018 0.021 -0.006 0.014 1.633 0.006 -0.001 0.126 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000 -0.003 0.002 0.006 -0.001 0.126 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4331.86960 4538.79579 6109.75508 494.61173 -552.98289 1047.60548 Hartree 6297.77467 6712.76181 8337.75201 482.72114 -486.72183 1065.69286 E(xc) -716.92273 -717.76724 -717.64284 0.02571 -0.32330 -0.11083 Local -12609.54071-13248.03628-16420.84273 -981.92596 1017.72419 -2116.51521 n-local -54.87650 -55.28598 -53.32828 -2.20708 2.16099 -3.92402 augment 10.07269 10.46593 8.68333 0.02573 1.16556 -0.05339 Kinetic 2712.52299 2713.20803 2695.22657 11.77979 15.81202 -0.15321 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.3372472 -33.0951893 -27.6341118 5.0310653 -3.1652556 -7.4583270 in kB -2.9083519 -5.8915958 -4.9194164 0.8956288 -0.5634779 -1.3277292 external PRESSURE = -4.5731214 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.115E+03 -.305E+02 -.108E+03 -.114E+03 0.294E+02 0.105E+03 -.849E+00 0.103E+01 0.304E+01 0.348E-05 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0.110E+01 0.281E+01 -.406E+00 0.123E-04 0.515E-05 -.381E-04 -.251E+02 -.530E+02 -.574E+02 0.258E+02 0.585E+02 0.590E+02 -.738E+00 -.641E+01 -.168E+01 0.163E-04 0.644E-05 -.136E-04 -.751E+02 0.552E+02 -.462E+02 0.788E+02 -.577E+02 0.473E+02 -.498E+01 0.350E+01 -.155E+01 0.225E-04 -.698E-05 -.279E-04 -.726E+02 0.109E+02 0.676E+02 0.793E+02 -.883E+01 -.740E+02 -.567E+01 -.174E+01 0.532E+01 0.193E-04 0.428E-04 -.166E-05 -.363E+02 0.877E+02 -.319E+02 0.390E+02 -.955E+02 0.377E+02 -.219E+01 0.631E+01 -.467E+01 -.459E-05 0.298E-04 0.218E-04 ----------------------------------------------------------------------------------------------- 0.283E+02 -.482E+02 -.257E+02 0.284E-13 0.199E-12 -.114E-12 -.283E+02 0.482E+02 0.257E+02 0.962E-03 -.102E-02 -.441E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.77905 10.49790 5.16236 -0.133099 -0.093464 -0.100509 8.35981 7.87816 4.45320 0.007888 -0.000321 0.029723 4.46158 9.07609 3.68638 -0.072708 -0.006075 -0.062762 19.76670 12.93931 7.04434 -1.895110 0.361574 0.448361 17.05935 11.56430 8.01327 -1.336314 1.470248 1.222556 17.53806 15.53272 6.99926 0.343895 -0.232265 0.081450 8.36369 9.73961 4.52102 0.093783 0.278999 0.382138 5.39772 10.67551 3.95407 -0.013880 -0.313664 0.219562 11.01856 10.69285 5.64822 -1.201802 -1.175634 0.678470 13.24382 9.26162 4.93631 2.428556 1.662613 1.019169 11.50446 8.33969 7.56428 -0.179269 -0.600140 -0.657003 18.33235 11.67090 6.73199 1.640519 -0.785957 -3.590399 19.11526 14.64663 6.31467 0.752630 -0.661276 -0.040165 18.79952 8.44066 6.25558 0.880849 1.377047 0.131233 16.78971 6.43756 5.19894 -0.366792 1.067890 -0.019365 16.64216 7.35492 8.12011 0.499117 -0.105476 1.010874 8.77977 10.35136 3.04465 -0.477751 0.211119 -0.263123 9.43970 10.27552 5.66947 -0.409669 -0.230025 0.274486 6.14185 11.22321 2.56736 -0.468526 0.457535 -0.845218 4.34270 11.87126 4.39342 -1.005570 0.050359 0.323616 17.53742 11.82085 5.19784 1.298848 2.114708 -1.166804 18.83573 10.08643 6.66410 0.110671 -1.285403 -0.153924 18.88288 14.35719 4.66876 0.174451 -0.174541 0.665074 20.46850 15.64845 6.49949 -0.714205 -0.563090 -0.958601 11.97488 9.28998 6.06521 -1.897226 -0.258016 1.614115 10.66839 9.13769 8.89617 1.660478 -1.320774 -1.155945 12.96247 11.31784 4.35595 4.708606 -2.823716 1.553510 17.38710 7.46891 6.56099 -0.161175 -0.314813 -1.073639 17.74622 7.72904 9.41481 1.080607 -0.154717 0.414021 17.81741 5.19618 4.61369 -1.317155 0.980101 -0.056190 6.45418 9.92772 6.04739 -0.061201 -0.012307 0.008329 7.05662 11.50464 5.51938 -0.003400 -0.014617 -0.026841 8.02910 10.82121 2.59556 0.405650 -0.245003 0.224101 8.19684 7.41116 5.43518 -0.011607 0.034982 0.015264 9.30897 7.49586 4.05076 0.021963 0.015499 -0.019758 7.55856 7.55219 3.77630 -0.049046 -0.111716 -0.059613 3.66257 9.20742 2.94080 -0.016178 -0.040060 -0.031897 3.98933 8.73741 4.62210 -0.002081 0.005664 0.018144 5.11442 8.26015 3.34003 0.011157 0.054563 -0.012595 5.55842 11.65667 1.89643 0.534298 -0.360530 0.554136 3.47903 11.59302 4.77624 0.637151 0.240775 -0.290594 11.45931 11.10616 4.24497 -1.773165 0.114769 -0.909199 11.16471 11.91285 6.61212 -0.152524 -0.515068 0.177129 14.49675 9.01155 6.06868 -1.073873 0.349621 -1.839233 13.51610 8.17509 3.78301 -0.627311 1.156216 0.802925 10.52333 7.22687 7.04875 0.661974 0.809886 0.478213 12.76973 7.70410 8.14769 -0.492055 0.386796 -0.338695 9.77592 9.49602 8.70833 -1.835336 0.602953 -0.389710 11.14944 9.76685 9.50425 0.648175 0.495457 0.523171 14.19290 11.20155 4.50099 -2.342219 1.165107 -0.749533 11.81509 11.97661 5.26343 2.475339 0.022708 -1.154720 19.22220 12.90996 8.06729 1.958849 0.667567 -0.200532 20.94129 12.84200 7.00032 -2.438225 -0.065108 0.217534 17.89208 12.47727 4.42300 -0.868144 -1.894031 2.931914 17.40821 12.23344 9.23731 -1.351211 -2.555070 -3.635150 17.03315 10.31594 7.85145 -0.798410 3.263683 1.447004 16.15486 12.18660 7.42249 1.684362 -1.833166 2.051050 17.49883 16.54698 6.55916 0.142476 -0.116086 -0.034360 17.58256 15.67286 8.09441 0.045823 -0.058584 -0.078449 16.55564 15.07108 6.77139 0.448289 -0.156602 -0.046543 19.02565 15.08466 4.05649 0.050558 0.408208 -0.261398 20.40702 16.20018 7.27285 0.091426 0.733744 0.791458 19.08095 8.34338 4.76232 -0.119427 -0.103607 0.442499 19.97386 7.99625 7.08681 -0.211649 -0.258299 -0.264400 15.51460 5.80195 5.69635 0.305245 0.136101 -0.029635 16.52530 7.34058 3.98847 0.127451 -0.408275 0.559884 15.58744 8.35601 8.38411 -0.276562 0.135782 -0.223982 16.11492 5.96171 8.29509 0.043027 0.118780 -0.070641 17.87366 8.73088 9.66895 -0.019103 -0.985663 -0.127154 18.59576 7.14595 9.66472 -1.279021 0.997728 -0.469592 18.52738 5.41551 3.96563 1.029132 0.382272 -1.025960 18.08688 4.44541 5.18017 0.448757 -1.497895 1.122718 ----------------------------------------------------------------------------------- total drift: 0.005421 0.011240 0.001268 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -371.4658840623 eV energy without entropy= -371.4774798926 energy(sigma->0) = -371.46974934 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.504 0.013 2.190 2 0.672 1.508 0.017 2.197 3 0.672 1.504 0.017 2.193 4 0.658 1.391 0.011 2.061 5 0.654 1.326 0.011 1.990 6 0.669 1.477 0.017 2.162 7 0.671 0.966 0.333 1.970 8 0.675 0.976 0.331 1.982 9 0.666 0.995 0.312 1.973 10 0.684 0.832 0.167 1.682 11 0.670 0.908 0.192 1.770 12 0.672 0.914 0.309 1.895 13 0.665 0.898 0.279 1.843 14 0.668 0.924 0.250 1.842 15 0.675 0.952 0.220 1.847 16 0.680 0.983 0.240 1.903 17 1.245 2.942 0.010 4.196 18 1.242 2.967 0.006 4.215 19 1.243 2.944 0.010 4.197 20 1.246 2.940 0.010 4.196 21 1.246 2.873 0.007 4.125 22 1.235 2.954 0.004 4.193 23 1.244 2.946 0.010 4.200 24 1.249 2.938 0.011 4.198 25 0.975 2.180 0.007 3.161 26 0.970 2.240 0.016 3.226 27 1.092 1.805 0.008 2.905 28 0.975 2.181 0.006 3.162 29 0.958 2.199 0.012 3.169 30 0.967 2.276 0.016 3.259 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.144 0.006 0.000 0.150 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 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.149 0.005 0.000 0.154 41 0.150 0.005 0.000 0.156 42 0.136 0.002 0.000 0.137 43 0.142 0.001 0.000 0.143 44 0.132 0.000 0.000 0.132 45 0.135 0.000 0.000 0.136 46 0.143 0.001 0.000 0.143 47 0.145 0.001 0.000 0.146 48 0.172 0.005 0.000 0.177 49 0.166 0.004 0.000 0.171 50 0.128 0.002 0.000 0.130 51 0.112 0.002 0.000 0.114 52 0.151 0.002 0.000 0.153 53 0.141 0.002 0.000 0.143 54 0.126 0.004 0.000 0.129 55 0.116 0.001 0.000 0.116 56 0.131 0.001 0.000 0.133 57 0.135 0.001 0.000 0.136 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.157 0.006 0.000 0.163 62 0.161 0.006 0.000 0.168 63 0.148 0.001 0.000 0.149 64 0.151 0.001 0.000 0.151 65 0.149 0.001 0.000 0.150 66 0.146 0.001 0.000 0.147 67 0.153 0.001 0.000 0.154 68 0.151 0.001 0.000 0.151 69 0.154 0.004 0.000 0.158 70 0.150 0.003 0.000 0.154 71 0.169 0.005 0.000 0.174 72 0.172 0.005 0.000 0.177 -------------------------------------------------- tot 32.89 54.54 2.86 90.29 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. 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): 622.298 User time (sec): 552.998 System time (sec): 69.299 Elapsed time (sec): 623.485 Maximum memory used (kb): 1292336. Average memory used (kb): N/A Minor page faults: 337441 Major page faults: 0 Voluntary context switches: 11521