vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 07:00:01 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 0.209 0.528 0.314- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.260 0.397 0.268- 34 1.09 36 1.10 35 1.10 7 1.86 3 0.130 0.457 0.216- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.654 0.639 0.497- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.560 0.581 0.510- 55 1.10 56 1.10 57 1.11 12 1.86 6 0.602 0.776 0.497- 60 1.10 58 1.10 59 1.11 13 1.89 7 0.262 0.490 0.273- 18 1.65 17 1.66 2 1.86 1 1.88 8 0.162 0.536 0.233- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.354 0.542 0.351- 42 1.47 43 1.47 18 1.65 25 1.74 10 0.441 0.473 0.344- 45 1.47 44 1.49 27 1.73 25 1.73 11 0.368 0.423 0.474- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.615 0.576 0.453- 22 1.65 21 1.67 5 1.86 4 1.86 13 0.651 0.725 0.452- 24 1.67 23 1.68 4 1.85 6 1.89 14 0.643 0.422 0.449- 64 1.50 63 1.51 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.50 30 1.69 28 1.76 16 0.571 0.364 0.568- 67 1.49 68 1.50 28 1.74 29 1.84 17 0.273 0.518 0.171- 33 0.98 7 1.66 18 0.303 0.511 0.341- 7 1.65 9 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.67 20 0.127 0.597 0.264- 41 0.97 8 1.66 21 0.606 0.584 0.343- 54 0.99 12 1.67 22 0.636 0.501 0.475- 14 1.64 12 1.65 23 0.650 0.712 0.342- 61 0.98 13 1.68 24 0.697 0.768 0.469- 62 0.96 13 1.67 25 0.388 0.478 0.392- 10 1.73 9 1.74 11 1.76 26 0.338 0.459 0.559- 48 1.02 49 1.03 11 1.73 27 0.458 0.556 0.344- 51 1.01 50 1.04 10 1.73 28 0.598 0.369 0.465- 14 1.74 16 1.74 15 1.76 29 0.610 0.385 0.659- 70 0.92 69 0.96 16 1.84 30 0.611 0.258 0.335- 71 1.02 72 1.06 15 1.69 31 0.197 0.500 0.372- 1 1.10 32 0.217 0.579 0.337- 1 1.10 33 0.250 0.544 0.142- 17 0.98 34 0.254 0.373 0.332- 2 1.09 35 0.291 0.377 0.241- 2 1.10 36 0.233 0.381 0.222- 2 1.10 37 0.103 0.465 0.165- 3 1.10 38 0.114 0.441 0.278- 3 1.10 39 0.152 0.416 0.192- 3 1.10 40 0.167 0.586 0.098- 19 0.97 41 0.098 0.584 0.288- 20 0.97 42 0.371 0.562 0.263- 9 1.47 43 0.352 0.599 0.412- 9 1.47 44 0.466 0.425 0.398- 10 1.49 45 0.443 0.454 0.249- 10 1.47 46 0.337 0.374 0.432- 11 1.49 47 0.408 0.388 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.03 50 0.487 0.567 0.308- 27 1.04 51 0.462 0.579 0.403- 27 1.01 52 0.649 0.640 0.570- 4 1.10 53 0.688 0.622 0.485- 4 1.10 54 0.622 0.624 0.318- 21 0.99 55 0.558 0.574 0.583- 5 1.10 56 0.542 0.538 0.478- 5 1.10 57 0.543 0.628 0.492- 5 1.11 58 0.601 0.826 0.467- 6 1.10 59 0.604 0.781 0.570- 6 1.11 60 0.570 0.752 0.483- 6 1.10 61 0.654 0.751 0.302- 23 0.98 62 0.697 0.802 0.514- 24 0.96 63 0.654 0.417 0.351- 14 1.51 64 0.683 0.402 0.503- 14 1.50 65 0.536 0.290 0.410- 15 1.49 66 0.569 0.364 0.298- 15 1.50 67 0.534 0.413 0.581- 16 1.49 68 0.557 0.294 0.584- 16 1.50 69 0.613 0.432 0.672- 29 0.96 70 0.634 0.357 0.672- 29 0.92 71 0.636 0.269 0.292- 30 1.02 72 0.621 0.218 0.377- 30 1.06 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) 0.208627680 0.528323380 0.313862540 0.259533580 0.397182530 0.267658780 0.129729470 0.457213810 0.215546770 0.653846180 0.639358690 0.497385130 0.559964890 0.580634680 0.510169420 0.602416770 0.775513660 0.497245640 0.261955560 0.490062280 0.273218560 0.162172320 0.536077910 0.232955840 0.354020440 0.541549560 0.350907880 0.440611990 0.473410770 0.343607920 0.368100500 0.422824720 0.473917000 0.614704720 0.575571940 0.452748240 0.650594740 0.725306810 0.452085030 0.643150210 0.422116220 0.448577070 0.578281920 0.319827920 0.377015070 0.571105590 0.364464350 0.568202040 0.273013650 0.517694630 0.171314180 0.302919500 0.511405340 0.340958760 0.186488750 0.562839170 0.139019550 0.127451190 0.596577330 0.264379690 0.606304410 0.584076950 0.343300590 0.635501510 0.500984000 0.474961110 0.649510100 0.712466410 0.341565870 0.697496700 0.768139350 0.469006680 0.388140690 0.477963490 0.391736890 0.337927700 0.459432920 0.559245720 0.458432480 0.555644440 0.343520610 0.597753370 0.369477150 0.465360220 0.610416270 0.385417980 0.658556240 0.610523750 0.257874790 0.335405000 0.196873270 0.499928350 0.372214450 0.217054490 0.579332380 0.336523340 0.249517510 0.544378690 0.142391870 0.254128880 0.372730410 0.332070050 0.291020760 0.377274950 0.241187220 0.232809470 0.381292860 0.222289980 0.103422290 0.464725550 0.165248020 0.113721650 0.440560450 0.277948160 0.151554000 0.416465670 0.192478910 0.167067980 0.585998040 0.097609200 0.098471810 0.583858380 0.287555420 0.370509200 0.561871650 0.262866210 0.352319320 0.599137960 0.411641370 0.466464410 0.424549520 0.398354960 0.443432120 0.453750700 0.249325710 0.336955970 0.374056850 0.432485750 0.407721540 0.388228380 0.511554910 0.306716290 0.476787830 0.546794780 0.353566010 0.492428210 0.602111930 0.487316370 0.567457480 0.308432310 0.461885450 0.578741170 0.403066400 0.648898640 0.639658830 0.570262140 0.688123380 0.622476570 0.484841500 0.621746520 0.623670740 0.317903110 0.557981840 0.573989090 0.583092110 0.542459850 0.538362320 0.478170980 0.542576130 0.627610860 0.492081430 0.601096960 0.825951940 0.467490000 0.604216700 0.781396800 0.570485280 0.570041280 0.751770620 0.483105350 0.653963210 0.751442320 0.302475640 0.697467210 0.802322380 0.513532690 0.653999080 0.416914930 0.350614490 0.682650990 0.401763540 0.503080800 0.535760900 0.290073750 0.409690540 0.569281800 0.363679830 0.297627490 0.534177830 0.413260940 0.581325260 0.556542000 0.293914180 0.584204680 0.613282500 0.432256070 0.671859090 0.633960830 0.357397760 0.672039740 0.635707210 0.268712330 0.291801210 0.620517820 0.217687830 0.376539340 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) 0.20862768 0.52832338 0.31386254 0.25953358 0.39718253 0.26765878 0.12972947 0.45721381 0.21554677 0.65384618 0.63935869 0.49738513 0.55996489 0.58063468 0.51016942 0.60241677 0.77551366 0.49724564 0.26195556 0.49006228 0.27321856 0.16217232 0.53607791 0.23295584 0.35402044 0.54154956 0.35090788 0.44061199 0.47341077 0.34360792 0.36810050 0.42282472 0.47391700 0.61470472 0.57557194 0.45274824 0.65059474 0.72530681 0.45208503 0.64315021 0.42211622 0.44857707 0.57828192 0.31982792 0.37701507 0.57110559 0.36446435 0.56820204 0.27301365 0.51769463 0.17131418 0.30291950 0.51140534 0.34095876 0.18648875 0.56283917 0.13901955 0.12745119 0.59657733 0.26437969 0.60630441 0.58407695 0.34330059 0.63550151 0.50098400 0.47496111 0.64951010 0.71246641 0.34156587 0.69749670 0.76813935 0.46900668 0.38814069 0.47796349 0.39173689 0.33792770 0.45943292 0.55924572 0.45843248 0.55564444 0.34352061 0.59775337 0.36947715 0.46536022 0.61041627 0.38541798 0.65855624 0.61052375 0.25787479 0.33540500 0.19687327 0.49992835 0.37221445 0.21705449 0.57933238 0.33652334 0.24951751 0.54437869 0.14239187 0.25412888 0.37273041 0.33207005 0.29102076 0.37727495 0.24118722 0.23280947 0.38129286 0.22228998 0.10342229 0.46472555 0.16524802 0.11372165 0.44056045 0.27794816 0.15155400 0.41646567 0.19247891 0.16706798 0.58599804 0.09760920 0.09847181 0.58385838 0.28755542 0.37050920 0.56187165 0.26286621 0.35231932 0.59913796 0.41164137 0.46646441 0.42454952 0.39835496 0.44343212 0.45375070 0.24932571 0.33695597 0.37405685 0.43248575 0.40772154 0.38822838 0.51155491 0.30671629 0.47678783 0.54679478 0.35356601 0.49242821 0.60211193 0.48731637 0.56745748 0.30843231 0.46188545 0.57874117 0.40306640 0.64889864 0.63965883 0.57026214 0.68812338 0.62247657 0.48484150 0.62174652 0.62367074 0.31790311 0.55798184 0.57398909 0.58309211 0.54245985 0.53836232 0.47817098 0.54257613 0.62761086 0.49208143 0.60109696 0.82595194 0.46749000 0.60421670 0.78139680 0.57048528 0.57004128 0.75177062 0.48310535 0.65396321 0.75144232 0.30247564 0.69746721 0.80232238 0.51353269 0.65399908 0.41691493 0.35061449 0.68265099 0.40176354 0.50308080 0.53576090 0.29007375 0.40969054 0.56928180 0.36367983 0.29762749 0.53417783 0.41326094 0.58132526 0.55654200 0.29391418 0.58420468 0.61328250 0.43225607 0.67185909 0.63396083 0.35739776 0.67203974 0.63570721 0.26871233 0.29180121 0.62051782 0.21768783 0.37653934 position of ions in cartesian coordinates (Angst): 6.25883040 10.56646760 4.70793810 7.78600740 7.94365060 4.01488170 3.89188410 9.14427620 3.23320155 19.61538540 12.78717380 7.46077695 16.79894670 11.61269360 7.65254130 18.07250310 15.51027320 7.45868460 7.85866680 9.80124560 4.09827840 4.86516960 10.72155820 3.49433760 10.62061320 10.83099120 5.26361820 13.21835970 9.46821540 5.15411880 11.04301500 8.45649440 7.10875500 18.44114160 11.51143880 6.79122360 19.51784220 14.50613620 6.78127545 19.29450630 8.44232440 6.72865605 17.34845760 6.39655840 5.65522605 17.13316770 7.28928700 8.52303060 8.19040950 10.35389260 2.56971270 9.08758500 10.22810680 5.11438140 5.59466250 11.25678340 2.08529325 3.82353570 11.93154660 3.96569535 18.18913230 11.68153900 5.14950885 19.06504530 10.01968000 7.12441665 19.48530300 14.24932820 5.12348805 20.92490100 15.36278700 7.03510020 11.64422070 9.55926980 5.87605335 10.13783100 9.18865840 8.38868580 13.75297440 11.11288880 5.15280915 17.93260110 7.38954300 6.98040330 18.31248810 7.70835960 9.87834360 18.31571250 5.15749580 5.03107500 5.90619810 9.99856700 5.58321675 6.51163470 11.58664760 5.04785010 7.48552530 10.88757380 2.13587805 7.62386640 7.45460820 4.98105075 8.73062280 7.54549900 3.61780830 6.98428410 7.62585720 3.33434970 3.10266870 9.29451100 2.47872030 3.41164950 8.81120900 4.16922240 4.54662000 8.32931340 2.88718365 5.01203940 11.71996080 1.46413800 2.95415430 11.67716760 4.31333130 11.11527600 11.23743300 3.94299315 10.56957960 11.98275920 6.17462055 13.99393230 8.49099040 5.97532440 13.30296360 9.07501400 3.73988565 10.10867910 7.48113700 6.48728625 12.23164620 7.76456760 7.67332365 9.20148870 9.53575660 8.20192170 10.60698030 9.84856420 9.03167895 14.61949110 11.34914960 4.62648465 13.85656350 11.57482340 6.04599600 19.46695920 12.79317660 8.55393210 20.64370140 12.44953140 7.27262250 18.65239560 12.47341480 4.76854665 16.73945520 11.47978180 8.74638165 16.27379550 10.76724640 7.17256470 16.27728390 12.55221720 7.38122145 18.03290880 16.51903880 7.01235000 18.12650100 15.62793600 8.55727920 17.10123840 15.03541240 7.24658025 19.61889630 15.02884640 4.53713460 20.92401630 16.04644760 7.70299035 19.61997240 8.33829860 5.25921735 20.47952970 8.03527080 7.54621200 16.07282700 5.80147500 6.14535810 17.07845400 7.27359660 4.46441235 16.02533490 8.26521880 8.71987890 16.69626000 5.87828360 8.76307020 18.39847500 8.64512140 10.07788635 19.01882490 7.14795520 10.08059610 19.07121630 5.37424660 4.37701815 18.61553460 4.35375660 5.64809010 -------------------------------------------------------------------------------------------------------- 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 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2392 Maximum index for augmentation-charges 1422 (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) : 0.1449909E+04 (-0.4420719E+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 = 14162.29084279 -Hartree energ DENC = -19678.13753930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88552301 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00615282 eigenvalues EBANDS = -1103.97394497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.90868090 eV energy without entropy = 1449.91483372 energy(sigma->0) = 1449.91073184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1225637E+04 (-0.1148677E+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 = 14162.29084279 -Hartree energ DENC = -19678.13753930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88552301 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04178957 eigenvalues EBANDS = -2329.65901650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.27155176 eV energy without entropy = 224.22976219 energy(sigma->0) = 224.25762190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5873024E+03 (-0.5839432E+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 = 14162.29084279 -Hartree energ DENC = -19678.13753930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88552301 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03640468 eigenvalues EBANDS = -2916.95600327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.03081990 eV energy without entropy = -363.06722458 energy(sigma->0) = -363.04295479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7005182E+02 (-0.6979616E+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 = 14162.29084279 -Hartree energ DENC = -19678.13753930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88552301 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03829872 eigenvalues EBANDS = -2987.00972205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.08264465 eV energy without entropy = -433.12094336 energy(sigma->0) = -433.09541089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1588110E+01 (-0.1585846E+01) number of electron 184.0000118 magnetization augmentation part 8.3023046 magnetization Broyden mixing: rms(total) = 0.42782E+01 rms(broyden)= 0.42758E+01 rms(prec ) = 0.44395E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -19678.13753930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88552301 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03906546 eigenvalues EBANDS = -2988.59859922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.67075507 eV energy without entropy = -434.70982053 energy(sigma->0) = -434.68377689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4634668E+02 (-0.1509516E+02) number of electron 184.0000109 magnetization augmentation part 6.3830837 magnetization Broyden mixing: rms(total) = 0.20881E+01 rms(broyden)= 0.20873E+01 rms(prec ) = 0.21261E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1446 1.1446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20108.59938008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.31058053 PAW double counting = 10126.08621176 -9980.61192946 entropy T*S EENTRO = 0.01912636 eigenvalues EBANDS = -2532.06123470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.32407721 eV energy without entropy = -388.34320357 energy(sigma->0) = -388.33045266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3497330E+01 (-0.1254751E+01) number of electron 184.0000109 magnetization augmentation part 6.1015483 magnetization Broyden mixing: rms(total) = 0.10443E+01 rms(broyden)= 0.10441E+01 rms(prec ) = 0.10693E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20249.04601167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43320516 PAW double counting = 14998.05688016 -14853.28799699 entropy T*S EENTRO = 0.02495284 eigenvalues EBANDS = -2395.54032534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.82674746 eV energy without entropy = -384.85170030 energy(sigma->0) = -384.83506507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1476949E+01 (-0.1861228E+00) number of electron 184.0000110 magnetization augmentation part 6.1902240 magnetization Broyden mixing: rms(total) = 0.42721E+00 rms(broyden)= 0.42712E+00 rms(prec ) = 0.44710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 2.2596 1.0778 1.0778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20323.98391331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.51428684 PAW double counting = 17254.95352910 -17110.41268003 entropy T*S EENTRO = 0.03964582 eigenvalues EBANDS = -2322.99321531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34979850 eV energy without entropy = -383.38944432 energy(sigma->0) = -383.36301378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.5264064E+00 (-0.1968052E+00) number of electron 184.0000109 magnetization augmentation part 6.1646256 magnetization Broyden mixing: rms(total) = 0.12109E+00 rms(broyden)= 0.12093E+00 rms(prec ) = 0.13955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 2.3303 1.0599 1.0599 0.7976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20406.00140137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.63623401 PAW double counting = 18881.61626582 -18737.37075079 entropy T*S EENTRO = 0.01273523 eigenvalues EBANDS = -2244.24902342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82339213 eV energy without entropy = -382.83612736 energy(sigma->0) = -382.82763721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6994942E-01 (-0.1325636E-01) number of electron 184.0000109 magnetization augmentation part 6.1530557 magnetization Broyden mixing: rms(total) = 0.87440E-01 rms(broyden)= 0.87420E-01 rms(prec ) = 0.10392E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 2.2536 1.2898 0.8951 1.0095 1.0095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20424.48949243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18621895 PAW double counting = 19005.87324971 -18861.60798497 entropy T*S EENTRO = 0.01584209 eigenvalues EBANDS = -2226.26382445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75344271 eV energy without entropy = -382.76928479 energy(sigma->0) = -382.75872340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4194067E-01 (-0.9521153E-02) number of electron 184.0000108 magnetization augmentation part 6.1525439 magnetization Broyden mixing: rms(total) = 0.73047E-01 rms(broyden)= 0.72938E-01 rms(prec ) = 0.90798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2105 2.2562 1.2885 1.0936 1.0936 0.9370 0.5940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20439.98591337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39926985 PAW double counting = 18972.61943401 -18828.28232842 entropy T*S EENTRO = 0.03900557 eigenvalues EBANDS = -2211.03351807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71150204 eV energy without entropy = -382.75050761 energy(sigma->0) = -382.72450389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1172557E-01 (-0.1990026E-01) number of electron 184.0000109 magnetization augmentation part 6.1550500 magnetization Broyden mixing: rms(total) = 0.88242E-01 rms(broyden)= 0.87936E-01 rms(prec ) = 0.10080E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1665 2.1084 1.8940 1.0566 1.0566 0.8866 0.8866 0.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20447.28484064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53104216 PAW double counting = 18974.15676827 -18829.80433135 entropy T*S EENTRO = 0.04076568 eigenvalues EBANDS = -2203.87172897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.69977647 eV energy without entropy = -382.74054215 energy(sigma->0) = -382.71336503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2049330E-01 (-0.1995279E-02) number of electron 184.0000109 magnetization augmentation part 6.1500006 magnetization Broyden mixing: rms(total) = 0.49733E-01 rms(broyden)= 0.49708E-01 rms(prec ) = 0.60769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2088 2.2655 2.2655 0.9556 0.9556 1.0879 1.0879 0.7540 0.2988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20460.76887134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78373742 PAW double counting = 18977.57952281 -18833.19585617 entropy T*S EENTRO = 0.03818397 eigenvalues EBANDS = -2190.64854825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67928317 eV energy without entropy = -382.71746714 energy(sigma->0) = -382.69201116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2303815E-02 (-0.8190881E-02) number of electron 184.0000108 magnetization augmentation part 6.1461193 magnetization Broyden mixing: rms(total) = 0.56148E-01 rms(broyden)= 0.55885E-01 rms(prec ) = 0.67181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 2.5755 2.5755 0.9780 0.9780 1.1462 1.1462 0.9336 0.5506 0.3247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20473.85670848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98084538 PAW double counting = 18970.26845377 -18825.85643504 entropy T*S EENTRO = 0.03922057 eigenvalues EBANDS = -2177.78490395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67697935 eV energy without entropy = -382.71619993 energy(sigma->0) = -382.69005288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2510108E-02 (-0.8639064E-02) number of electron 184.0000109 magnetization augmentation part 6.1485921 magnetization Broyden mixing: rms(total) = 0.44187E-01 rms(broyden)= 0.43874E-01 rms(prec ) = 0.50759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2285 2.8052 2.6661 0.9668 0.9668 1.1218 1.1218 0.9810 0.7866 0.5296 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20487.43411298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14892958 PAW double counting = 18954.77754927 -18810.33736494 entropy T*S EENTRO = 0.03841040 eigenvalues EBANDS = -2164.40042895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67446924 eV energy without entropy = -382.71287964 energy(sigma->0) = -382.68727271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2268237E-02 (-0.5989650E-03) number of electron 184.0000109 magnetization augmentation part 6.1460396 magnetization Broyden mixing: rms(total) = 0.19641E-01 rms(broyden)= 0.19597E-01 rms(prec ) = 0.25090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 3.4283 2.4930 0.9334 0.9334 1.1557 1.1557 1.0996 0.8190 0.5903 0.5903 0.3339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20494.34619387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24250599 PAW double counting = 18949.55460451 -18805.10991854 entropy T*S EENTRO = 0.03748509 eigenvalues EBANDS = -2157.58776905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67673748 eV energy without entropy = -382.71422257 energy(sigma->0) = -382.68923251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6420422E-02 (-0.2196299E-03) number of electron 184.0000109 magnetization augmentation part 6.1457588 magnetization Broyden mixing: rms(total) = 0.19301E-01 rms(broyden)= 0.19283E-01 rms(prec ) = 0.23253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 3.9221 2.5130 1.7901 0.9787 0.9787 1.2812 1.0567 1.0567 0.9247 0.5470 0.5470 0.3349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20501.54973451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30955884 PAW double counting = 18939.40843081 -18794.95596151 entropy T*S EENTRO = 0.03727615 eigenvalues EBANDS = -2150.46527606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68315790 eV energy without entropy = -382.72043405 energy(sigma->0) = -382.69558329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1519052E-01 (-0.8151012E-03) number of electron 184.0000109 magnetization augmentation part 6.1440853 magnetization Broyden mixing: rms(total) = 0.17998E-01 rms(broyden)= 0.17884E-01 rms(prec ) = 0.20337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 4.6000 2.6194 2.2919 0.9683 0.9683 1.2646 1.0878 1.0878 0.7622 0.7622 0.5548 0.5548 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20510.63911937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35666311 PAW double counting = 18925.13102732 -18780.67720198 entropy T*S EENTRO = 0.03708880 eigenvalues EBANDS = -2141.43935468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.69834843 eV energy without entropy = -382.73543723 energy(sigma->0) = -382.71071136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6232538E-02 (-0.2898629E-03) number of electron 184.0000109 magnetization augmentation part 6.1444043 magnetization Broyden mixing: rms(total) = 0.76522E-02 rms(broyden)= 0.76281E-02 rms(prec ) = 0.89068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 5.2579 2.8185 2.4070 1.3535 1.1006 1.1006 0.9481 0.9481 0.8095 0.8095 0.7374 0.5424 0.5424 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20514.00752321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37062209 PAW double counting = 18921.80988202 -18777.35555323 entropy T*S EENTRO = 0.03697426 eigenvalues EBANDS = -2138.09153127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70458096 eV energy without entropy = -382.74155522 energy(sigma->0) = -382.71690572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5521934E-02 (-0.4550474E-04) number of electron 184.0000109 magnetization augmentation part 6.1442809 magnetization Broyden mixing: rms(total) = 0.84727E-02 rms(broyden)= 0.84686E-02 rms(prec ) = 0.95714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 5.9235 2.7671 2.5168 0.9707 0.9707 1.2605 1.2605 1.2051 0.8641 0.8641 0.8287 0.8287 0.5588 0.5588 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20515.64771522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36984408 PAW double counting = 18923.40186500 -18778.94747285 entropy T*S EENTRO = 0.03700985 eigenvalues EBANDS = -2136.45618214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71010290 eV energy without entropy = -382.74711275 energy(sigma->0) = -382.72243951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.4565809E-02 (-0.3818416E-04) number of electron 184.0000109 magnetization augmentation part 6.1445981 magnetization Broyden mixing: rms(total) = 0.37033E-02 rms(broyden)= 0.36593E-02 rms(prec ) = 0.44043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 6.4075 3.0136 2.3692 1.8883 1.1877 1.1877 0.9622 0.9622 0.9654 0.9654 0.8662 0.8662 0.7342 0.5547 0.5547 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20516.72932076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36867645 PAW double counting = 18927.92306626 -18783.46760793 entropy T*S EENTRO = 0.03705770 eigenvalues EBANDS = -2135.37908881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71466871 eV energy without entropy = -382.75172641 energy(sigma->0) = -382.72702127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4881565E-02 (-0.2456931E-04) number of electron 184.0000109 magnetization augmentation part 6.1446244 magnetization Broyden mixing: rms(total) = 0.29338E-02 rms(broyden)= 0.29234E-02 rms(prec ) = 0.33133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 7.0120 3.1153 2.3495 2.3495 1.3683 0.9654 0.9654 1.1337 1.1337 0.9394 0.9394 0.9815 0.7202 0.7202 0.5523 0.5523 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20517.35039229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35955507 PAW double counting = 18930.50210329 -18786.04599944 entropy T*S EENTRO = 0.03701875 eigenvalues EBANDS = -2134.75438404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71955027 eV energy without entropy = -382.75656902 energy(sigma->0) = -382.73188985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2275680E-02 (-0.1259215E-04) number of electron 184.0000109 magnetization augmentation part 6.1443923 magnetization Broyden mixing: rms(total) = 0.27031E-02 rms(broyden)= 0.26981E-02 rms(prec ) = 0.30645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5854 7.4863 3.7415 2.4217 2.4217 1.5924 0.9754 0.9754 1.1378 1.1378 0.9555 0.9555 0.9719 0.7882 0.7882 0.7432 0.5545 0.5545 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20517.74256286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35810366 PAW double counting = 18931.15506965 -18786.69875980 entropy T*S EENTRO = 0.03699586 eigenvalues EBANDS = -2134.36322085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72182595 eV energy without entropy = -382.75882181 energy(sigma->0) = -382.73415791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1603905E-02 (-0.7115499E-05) number of electron 184.0000109 magnetization augmentation part 6.1443297 magnetization Broyden mixing: rms(total) = 0.16233E-02 rms(broyden)= 0.16227E-02 rms(prec ) = 0.18440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6004 7.8116 4.0385 2.3978 2.3978 1.4095 1.4095 1.1963 1.1963 0.9594 0.9594 0.9413 0.9413 0.9171 0.7943 0.7943 0.7998 0.3352 0.5538 0.5538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20517.94352648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35580871 PAW double counting = 18932.30676362 -18787.85095163 entropy T*S EENTRO = 0.03699866 eigenvalues EBANDS = -2134.16107113 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72342986 eV energy without entropy = -382.76042852 energy(sigma->0) = -382.73576274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5354494E-03 (-0.2090908E-05) number of electron 184.0000109 magnetization augmentation part 6.1444027 magnetization Broyden mixing: rms(total) = 0.10391E-02 rms(broyden)= 0.10267E-02 rms(prec ) = 0.11824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6302 8.0258 4.3248 2.5142 2.5142 1.5951 1.5951 0.9590 0.9590 1.1644 1.1644 1.0618 1.0618 0.9894 0.8251 0.8251 0.8395 0.3352 0.7421 0.5536 0.5536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20518.00431013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35456294 PAW double counting = 18932.15457510 -18787.69864974 entropy T*S EENTRO = 0.03701630 eigenvalues EBANDS = -2134.09970816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72396531 eV energy without entropy = -382.76098160 energy(sigma->0) = -382.73630407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5032748E-03 (-0.1671145E-05) number of electron 184.0000109 magnetization augmentation part 6.1444237 magnetization Broyden mixing: rms(total) = 0.81855E-03 rms(broyden)= 0.81816E-03 rms(prec ) = 0.93016E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6783 8.2171 4.8818 2.5983 2.5983 1.8843 1.8843 1.1741 1.1741 0.9607 0.9607 1.1854 1.0516 1.0516 0.8755 0.8755 0.3352 0.8358 0.8358 0.7560 0.5537 0.5537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20518.02418784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35358885 PAW double counting = 18931.86283070 -18787.40671291 entropy T*S EENTRO = 0.03701748 eigenvalues EBANDS = -2134.07955325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72446858 eV energy without entropy = -382.76148606 energy(sigma->0) = -382.73680774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2641085E-03 (-0.1241212E-05) number of electron 184.0000109 magnetization augmentation part 6.1443866 magnetization Broyden mixing: rms(total) = 0.46751E-03 rms(broyden)= 0.46129E-03 rms(prec ) = 0.53175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7149 8.3326 5.4725 2.8025 2.6557 1.9855 1.9855 1.2161 1.2161 0.9601 0.9601 1.1852 1.1250 1.1250 0.3352 0.8751 0.8751 0.9711 0.9711 0.5537 0.5537 0.7854 0.7854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20518.04416454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35347608 PAW double counting = 18931.86652967 -18787.41044553 entropy T*S EENTRO = 0.03701236 eigenvalues EBANDS = -2134.05968911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72473269 eV energy without entropy = -382.76174505 energy(sigma->0) = -382.73707014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1259215E-03 (-0.3834786E-06) number of electron 184.0000109 magnetization augmentation part 6.1443696 magnetization Broyden mixing: rms(total) = 0.22697E-03 rms(broyden)= 0.22684E-03 rms(prec ) = 0.26119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7364 8.5268 5.7439 3.1360 2.5608 2.2286 1.5872 1.5872 1.4862 1.2320 1.2320 0.9607 0.9607 0.3352 1.0456 1.0456 0.5537 0.5537 0.8773 0.8773 0.9129 0.9129 0.7900 0.7900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20518.06256656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35372363 PAW double counting = 18931.75939552 -18787.30339889 entropy T*S EENTRO = 0.03701283 eigenvalues EBANDS = -2134.04157353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72485861 eV energy without entropy = -382.76187144 energy(sigma->0) = -382.73719622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6045509E-04 (-0.2530437E-06) number of electron 184.0000109 magnetization augmentation part 6.1443729 magnetization Broyden mixing: rms(total) = 0.28051E-03 rms(broyden)= 0.27904E-03 rms(prec ) = 0.31674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7465 8.5846 5.9290 3.2000 2.6516 2.1059 2.1059 1.5027 1.5027 1.2464 1.2464 0.9604 0.9604 0.3352 1.1205 1.1205 0.5537 0.5537 1.0570 0.8695 0.8695 0.9423 0.8642 0.8642 0.7705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20518.07515192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35371380 PAW double counting = 18931.59485698 -18787.13887968 entropy T*S EENTRO = 0.03701336 eigenvalues EBANDS = -2134.02902000 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72491907 eV energy without entropy = -382.76193242 energy(sigma->0) = -382.73725685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2942551E-04 (-0.1023559E-06) number of electron 184.0000109 magnetization augmentation part 6.1443727 magnetization Broyden mixing: rms(total) = 0.11425E-03 rms(broyden)= 0.11407E-03 rms(prec ) = 0.13149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7908 8.7471 6.3295 3.9152 2.5555 2.2274 1.9667 1.9667 1.3035 1.3035 1.2861 1.2861 0.9606 0.9606 1.2545 0.3352 1.0465 1.0465 0.5537 0.5537 0.8758 0.8758 0.9006 0.9006 0.8488 0.7705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20518.07907410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35357705 PAW double counting = 18931.53553058 -18787.07952810 entropy T*S EENTRO = 0.03701329 eigenvalues EBANDS = -2134.02501560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72494849 eV energy without entropy = -382.76196179 energy(sigma->0) = -382.73728626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1774047E-04 (-0.7940729E-07) number of electron 184.0000109 magnetization augmentation part 6.1443754 magnetization Broyden mixing: rms(total) = 0.74824E-04 rms(broyden)= 0.73877E-04 rms(prec ) = 0.83430E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8056 8.8357 6.5858 4.1842 2.5921 2.2881 2.1587 2.1587 1.3035 1.3035 1.2769 1.2769 0.9606 0.9606 0.3352 1.1836 1.1836 1.0707 1.0707 0.5537 0.5537 0.8737 0.8737 0.8951 0.8951 0.7863 0.7863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20518.08424470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35356810 PAW double counting = 18931.50698612 -18787.05096889 entropy T*S EENTRO = 0.03701327 eigenvalues EBANDS = -2134.01986852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72496623 eV energy without entropy = -382.76197950 energy(sigma->0) = -382.73730399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8007355E-05 (-0.3137127E-07) number of electron 184.0000109 magnetization augmentation part 6.1443754 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14162.29084279 -Hartree energ DENC = -20518.08766393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35357517 PAW double counting = 18931.50857329 -18787.05256276 entropy T*S EENTRO = 0.03701365 eigenvalues EBANDS = -2134.01645805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72497424 eV energy without entropy = -382.76198789 energy(sigma->0) = -382.73731212 -------------------------------------------------------------------------------------------------------- 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 -57.4860 2 -57.2678 3 -57.9499 4 -57.6652 5 -57.6145 6 -58.0958 7 -92.9260 8 -93.4417 9 -92.9059 10 -92.6584 11 -92.7132 12 -93.2443 13 -93.6246 14 -93.2944 15 -92.9387 16 -93.1970 17 -79.1922 18 -79.5677 19 -80.3995 20 -80.1726 21 -79.6375 22 -79.9274 23 -80.5357 24 -80.2757 25 -71.8620 26 -72.1555 27 -72.0755 28 -72.2470 29 -72.1489 30 -72.5892 31 -41.6552 32 -41.5539 33 -43.2228 34 -41.1173 35 -41.0540 36 -41.1672 37 -41.7475 38 -41.7671 39 -41.6908 40 -44.7309 41 -44.6155 42 -39.6558 43 -39.8487 44 -39.6337 45 -39.8356 46 -39.6308 47 -39.7997 48 -42.8674 49 -42.6998 50 -42.5122 51 -42.8608 52 -41.8453 53 -41.7721 54 -43.5305 55 -41.4398 56 -41.3865 57 -41.4215 58 -41.8298 59 -41.8690 60 -41.8033 61 -44.6867 62 -44.8854 63 -39.9162 64 -39.8825 65 -39.9814 66 -39.7515 67 -40.1656 68 -40.1299 69 -43.5325 70 -44.1731 71 -43.2169 72 -42.9242 E-fermi : -5.1441 XC(G=0): -1.0339 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0522 2.00000 2 -24.9741 2.00000 3 -24.5234 2.00000 4 -24.4038 2.00000 5 -24.2147 2.00000 6 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-374.21718 1279.67858 E(xc) -723.99191 -724.23367 -724.15608 0.21655 -0.30544 -0.08036 Local -13897.61834-11802.83833-14926.17969 -1148.21567 785.40486 -2581.11941 n-local -66.58200 -61.83358 -64.45652 -1.09465 0.56164 -4.16709 augment 10.91800 9.86398 10.14829 -0.03081 1.33072 0.08404 Kinetic 2748.86707 2737.82739 2727.34773 -0.54749 18.02491 8.53321 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.7287102 -6.9719450 -13.5577464 -2.7176646 1.3978272 -0.3715817 in kB -1.3758627 -1.2411436 -2.4135460 -0.4837978 0.2488408 -0.0661489 external PRESSURE = -1.6768508 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 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-.174E+01 0.488E+01 -.365E+01 0.230E-06 0.255E-04 0.799E-05 ----------------------------------------------------------------------------------------------- 0.437E+02 -.616E+02 -.383E+02 0.419E-12 0.142E-13 0.483E-12 -.436E+02 0.615E+02 0.383E+02 0.408E-03 -.618E-03 -.299E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.25883 10.56647 4.70794 0.123640 -0.051893 0.005300 7.78601 7.94365 4.01488 0.041287 -0.131335 -0.002930 3.89188 9.14428 3.23320 0.010725 -0.009577 -0.013379 19.61539 12.78717 7.46078 0.150432 0.095442 0.026913 16.79895 11.61269 7.65254 -0.388516 -0.056572 -0.317483 18.07250 15.51027 7.45868 -0.070078 0.016010 -0.105541 7.85867 9.80125 4.09828 0.184961 -0.028075 -0.359741 4.86517 10.72156 3.49434 0.027527 0.018531 0.183136 10.62061 10.83099 5.26362 -0.288824 -0.511786 -0.263310 13.21836 9.46822 5.15412 0.133146 0.311220 0.513283 11.04301 8.45649 7.10876 -0.130368 0.147925 -0.107943 18.44114 11.51144 6.79122 -0.070845 -0.007160 -0.007151 19.51784 14.50614 6.78128 0.046090 0.213722 0.045553 19.29451 8.44232 6.72866 0.404165 -0.003117 -0.221131 17.34846 6.39656 5.65523 -0.817594 0.935600 -0.317340 17.13317 7.28929 8.52303 1.663365 0.262269 2.041200 8.19041 10.35389 2.56971 -0.044303 0.221648 0.002682 9.08759 10.22811 5.11438 -0.089107 0.127589 0.143602 5.59466 11.25678 2.08529 -0.136189 0.025522 0.013590 3.82354 11.93155 3.96570 -0.184729 0.092098 -0.032435 18.18913 11.68154 5.14951 0.372786 0.380536 0.182257 19.06505 10.01968 7.12442 -0.171864 -0.051998 -0.061134 19.48530 14.24933 5.12349 -0.124843 0.533553 -0.334909 20.92490 15.36279 7.03510 0.004840 -0.449680 -0.444142 11.64422 9.55927 5.87605 -0.137070 -0.220060 0.069468 10.13783 9.18866 8.38869 0.468375 0.443393 0.419272 13.75297 11.11289 5.15281 1.179278 0.321342 -0.610444 17.93260 7.38954 6.98040 -0.073145 0.049350 -0.090937 18.31249 7.70836 9.87834 -6.155540 0.094402 -3.466245 18.31571 5.15750 5.03108 1.214299 -1.777941 0.596701 5.90620 9.99857 5.58322 -0.018961 0.050017 0.106993 6.51163 11.58665 5.04785 -0.084510 -0.014944 0.048891 7.48553 10.88757 2.13588 0.148082 -0.239262 0.204514 7.62387 7.45461 4.98105 -0.065051 0.006967 0.196792 8.73062 7.54550 3.61781 0.047580 0.034283 -0.077030 6.98428 7.62586 3.33435 -0.050926 -0.037544 -0.060714 3.10267 9.29451 2.47872 0.022681 -0.052247 0.017787 3.41165 8.81121 4.16922 0.028570 0.018817 -0.061758 4.54662 8.32931 2.88718 -0.047709 0.012908 -0.010447 5.01204 11.71996 1.46414 0.003754 0.056457 -0.108533 2.95415 11.67717 4.31333 0.060191 0.012892 -0.043588 11.11528 11.23743 3.94299 0.099180 0.134264 -0.325369 10.56958 11.98276 6.17462 -0.055878 0.274324 0.295080 13.99393 8.49099 5.97532 0.072950 -0.106088 0.003282 13.30296 9.07501 3.73989 -0.120308 -0.216492 -0.387466 10.10868 7.48114 6.48729 -0.044758 -0.090146 -0.008408 12.23165 7.76457 7.67332 0.026537 0.004589 0.076166 9.20149 9.53576 8.20192 -0.131041 -0.052396 -0.104548 10.60698 9.84856 9.03168 -0.199480 -0.432451 -0.363519 14.61949 11.34915 4.62648 -0.691859 -0.257379 0.118590 13.85656 11.57482 6.04600 -0.137464 0.119668 0.515423 19.46696 12.79318 8.55393 0.084439 0.063800 0.000371 20.64370 12.44953 7.27262 0.184233 -0.066726 0.020183 18.65240 12.47341 4.76855 -0.290402 -0.418029 0.254228 16.73946 11.47978 8.74638 0.255027 -0.012368 -0.207411 16.27380 10.76725 7.17256 -0.412688 0.127056 0.182528 16.27728 12.55222 7.38122 0.031589 -0.257023 0.056343 18.03291 16.51904 7.01235 0.051222 -0.053710 0.050066 18.12650 15.62794 8.55728 0.102592 -0.025111 -0.154187 17.10124 15.03541 7.24658 0.055850 -0.055107 -0.036278 19.61890 15.02885 4.53713 -0.064360 -0.515068 0.416086 20.92402 16.04645 7.70299 0.000476 0.498393 0.495574 19.61997 8.33830 5.25922 -0.040737 -0.037245 0.203276 20.47953 8.03527 7.54621 -0.114391 -0.072596 -0.073423 16.07283 5.80147 6.14536 0.033664 -0.060152 0.097254 17.07845 7.27360 4.46441 0.059642 -0.059515 0.183269 16.02533 8.26522 8.71988 -0.028337 -0.018567 -0.139040 16.69626 5.87828 8.76307 -0.053601 0.133918 -0.109337 18.39847 8.64512 10.07789 0.539864 2.574391 0.770390 19.01882 7.14796 10.08060 4.194139 -3.012838 1.222255 19.07122 5.37425 4.37702 -0.163655 0.002545 0.089131 18.61553 4.35376 5.64809 -0.428049 1.046757 -0.840178 ----------------------------------------------------------------------------------- total drift: 0.008295 -0.062541 -0.004953 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.7249742390 eV energy without entropy= -382.7619878876 energy(sigma->0) = -382.73731212 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.498 0.013 2.184 2 0.673 1.510 0.017 2.201 3 0.671 1.503 0.017 2.191 4 0.673 1.506 0.013 2.193 5 0.671 1.503 0.017 2.191 6 0.671 1.496 0.017 2.184 7 0.666 0.961 0.335 1.963 8 0.673 0.963 0.321 1.957 9 0.680 0.972 0.271 1.923 10 0.683 0.996 0.242 1.921 11 0.679 0.980 0.233 1.893 12 0.667 0.964 0.334 1.965 13 0.671 0.957 0.317 1.945 14 0.672 0.959 0.273 1.903 15 0.680 0.994 0.247 1.922 16 0.678 0.945 0.209 1.832 17 1.242 2.948 0.010 4.200 18 1.234 2.974 0.005 4.212 19 1.244 2.951 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.245 2.933 0.010 4.188 22 1.235 2.975 0.005 4.215 23 1.243 2.941 0.010 4.193 24 1.245 2.952 0.011 4.208 25 0.973 2.201 0.006 3.180 26 0.965 2.221 0.014 3.201 27 0.974 2.214 0.015 3.203 28 0.975 2.198 0.006 3.180 29 0.964 2.289 0.017 3.269 30 0.967 2.220 0.013 3.200 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 34 0.163 0.002 0.000 0.165 35 0.161 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.154 0.001 0.000 0.155 43 0.155 0.001 0.000 0.156 44 0.152 0.001 0.000 0.153 45 0.154 0.001 0.000 0.155 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.166 49 0.157 0.004 0.000 0.161 50 0.156 0.004 0.000 0.159 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.145 0.005 0.000 0.151 55 0.160 0.002 0.000 0.163 56 0.160 0.002 0.000 0.163 57 0.160 0.002 0.000 0.163 58 0.161 0.002 0.000 0.163 59 0.160 0.002 0.000 0.162 60 0.161 0.002 0.000 0.163 61 0.150 0.005 0.000 0.156 62 0.159 0.006 0.000 0.166 63 0.150 0.001 0.000 0.151 64 0.152 0.001 0.000 0.152 65 0.152 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.151 0.001 0.000 0.152 68 0.150 0.001 0.000 0.151 69 0.177 0.005 0.000 0.182 70 0.190 0.006 0.000 0.196 71 0.159 0.004 0.000 0.163 72 0.152 0.003 0.000 0.155 -------------------------------------------------- tot 33.15 55.78 3.02 91.96 total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 703.479 User time (sec): 633.178 System time (sec): 70.301 Elapsed time (sec): 705.557 Maximum memory used (kb): 1305384. Average memory used (kb): N/A Minor page faults: 358328 Major page faults: 0 Voluntary context switches: 12618