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 03:37:33 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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.548 0.584 0.488- 56 1.10 55 1.10 57 1.12 12 1.85 6 0.589 0.777 0.476- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.473 0.366- 44 1.51 45 1.51 27 1.73 25 1.74 11 0.381 0.420 0.496- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.602 0.578 0.432- 22 1.64 21 1.67 5 1.85 4 1.86 13 0.637 0.727 0.431- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.565 0.322 0.354- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.596 0.585 0.322- 54 0.98 12 1.67 22 0.620 0.501 0.453- 12 1.64 14 1.65 23 0.632 0.716 0.321- 61 0.97 13 1.68 24 0.684 0.769 0.447- 62 0.97 13 1.66 25 0.400 0.474 0.412- 10 1.74 9 1.75 11 1.76 26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73 27 0.469 0.556 0.362- 51 1.02 50 1.02 10 1.73 28 0.584 0.371 0.443- 14 1.73 16 1.76 15 1.76 29 0.595 0.387 0.636- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.317- 72 1.02 71 1.02 15 1.73 31 0.210 0.497 0.395- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.166- 17 0.98 34 0.268 0.372 0.353- 2 1.10 35 0.305 0.376 0.261- 2 1.10 36 0.247 0.378 0.243- 2 1.10 37 0.117 0.461 0.187- 3 1.10 38 0.128 0.437 0.300- 3 1.10 39 0.165 0.415 0.214- 3 1.10 40 0.181 0.583 0.118- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.366 0.597 0.432- 9 1.49 44 0.480 0.424 0.422- 10 1.51 45 0.457 0.452 0.270- 10 1.51 46 0.349 0.371 0.455- 11 1.49 47 0.421 0.387 0.534- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.625- 26 1.02 50 0.497 0.566 0.328- 27 1.02 51 0.470 0.577 0.424- 27 1.02 52 0.635 0.641 0.549- 4 1.10 53 0.675 0.623 0.464- 4 1.10 54 0.609 0.626 0.297- 21 0.98 55 0.547 0.576 0.561- 5 1.10 56 0.532 0.541 0.457- 5 1.10 57 0.530 0.631 0.470- 5 1.12 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.549- 6 1.10 60 0.557 0.753 0.461- 6 1.10 61 0.640 0.753 0.283- 23 0.97 62 0.684 0.803 0.492- 24 0.97 63 0.641 0.419 0.328- 14 1.49 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.275- 15 1.49 67 0.523 0.418 0.557- 16 1.49 68 0.542 0.299 0.561- 16 1.49 69 0.601 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.624 0.271 0.273- 30 1.02 72 0.609 0.222 0.358- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.221352960 0.525736390 0.336170870 0.273319010 0.395526380 0.287392130 0.143122970 0.454520050 0.237415910 0.641524380 0.641486840 0.476562660 0.547942960 0.583847700 0.488446200 0.588956660 0.777101800 0.476292060 0.275256540 0.488735260 0.294340200 0.174724330 0.534212250 0.255187860 0.366353420 0.538173240 0.369964390 0.453551710 0.472684490 0.365965120 0.380657290 0.420082260 0.495568200 0.602483880 0.577702420 0.431949320 0.636850620 0.727374210 0.431334950 0.629836770 0.423001800 0.424827050 0.564716710 0.322088160 0.354496580 0.559663660 0.367938590 0.549710040 0.287822380 0.521596850 0.196399000 0.314897990 0.509390290 0.365403770 0.199188600 0.560299390 0.160982850 0.139310160 0.595213350 0.282248690 0.596068350 0.585056900 0.322090430 0.619940750 0.501308680 0.452615760 0.632366900 0.715839650 0.321048070 0.684274210 0.768676730 0.447082240 0.400207150 0.474039760 0.411613890 0.351746210 0.458610220 0.581011870 0.468589550 0.555907870 0.362368630 0.584341420 0.371499330 0.443474880 0.595110480 0.386802070 0.636223740 0.599707240 0.259275760 0.316946910 0.209739470 0.497130360 0.394626980 0.229238240 0.576558290 0.360268540 0.262349100 0.541951530 0.165706870 0.268136240 0.372482570 0.353206260 0.305031240 0.376446570 0.260616670 0.246534940 0.378490160 0.242652710 0.116597840 0.460751060 0.187372970 0.127567760 0.436829610 0.299616330 0.165483620 0.414644450 0.213830230 0.180595320 0.583190150 0.117682940 0.110905790 0.582817300 0.308283320 0.382823770 0.557791170 0.280213840 0.365707870 0.596819150 0.431614340 0.479764150 0.423717620 0.421630240 0.457304480 0.451771700 0.269590160 0.349438300 0.371207890 0.454842880 0.420633950 0.386610390 0.534006510 0.320243460 0.475198520 0.569318260 0.367913960 0.489197500 0.624533460 0.497130460 0.566123810 0.327623680 0.470199790 0.577398020 0.423795200 0.634999400 0.641480890 0.548979070 0.675399050 0.622505890 0.464465130 0.608779640 0.626462620 0.297447540 0.546599880 0.575923170 0.561160530 0.531828230 0.540642610 0.456637700 0.530007420 0.630772230 0.470106000 0.588188100 0.827528920 0.446919180 0.590974370 0.782736770 0.549230170 0.556832830 0.753101650 0.461163510 0.640163410 0.753292700 0.283077300 0.684481920 0.803383870 0.491938650 0.641198570 0.418581070 0.328228130 0.668997620 0.403232270 0.479985700 0.523052810 0.290225970 0.387576150 0.556605480 0.365100380 0.275257180 0.522741840 0.417526880 0.557266850 0.542444560 0.298600050 0.561396410 0.601379750 0.435486830 0.651649560 0.622110420 0.357659870 0.649947390 0.624369410 0.270581870 0.272969820 0.609298120 0.221619930 0.358239470 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) 0.22135296 0.52573639 0.33617087 0.27331901 0.39552638 0.28739213 0.14312297 0.45452005 0.23741591 0.64152438 0.64148684 0.47656266 0.54794296 0.58384770 0.48844620 0.58895666 0.77710180 0.47629206 0.27525654 0.48873526 0.29434020 0.17472433 0.53421225 0.25518786 0.36635342 0.53817324 0.36996439 0.45355171 0.47268449 0.36596512 0.38065729 0.42008226 0.49556820 0.60248388 0.57770242 0.43194932 0.63685062 0.72737421 0.43133495 0.62983677 0.42300180 0.42482705 0.56471671 0.32208816 0.35449658 0.55966366 0.36793859 0.54971004 0.28782238 0.52159685 0.19639900 0.31489799 0.50939029 0.36540377 0.19918860 0.56029939 0.16098285 0.13931016 0.59521335 0.28224869 0.59606835 0.58505690 0.32209043 0.61994075 0.50130868 0.45261576 0.63236690 0.71583965 0.32104807 0.68427421 0.76867673 0.44708224 0.40020715 0.47403976 0.41161389 0.35174621 0.45861022 0.58101187 0.46858955 0.55590787 0.36236863 0.58434142 0.37149933 0.44347488 0.59511048 0.38680207 0.63622374 0.59970724 0.25927576 0.31694691 0.20973947 0.49713036 0.39462698 0.22923824 0.57655829 0.36026854 0.26234910 0.54195153 0.16570687 0.26813624 0.37248257 0.35320626 0.30503124 0.37644657 0.26061667 0.24653494 0.37849016 0.24265271 0.11659784 0.46075106 0.18737297 0.12756776 0.43682961 0.29961633 0.16548362 0.41464445 0.21383023 0.18059532 0.58319015 0.11768294 0.11090579 0.58281730 0.30828332 0.38282377 0.55779117 0.28021384 0.36570787 0.59681915 0.43161434 0.47976415 0.42371762 0.42163024 0.45730448 0.45177170 0.26959016 0.34943830 0.37120789 0.45484288 0.42063395 0.38661039 0.53400651 0.32024346 0.47519852 0.56931826 0.36791396 0.48919750 0.62453346 0.49713046 0.56612381 0.32762368 0.47019979 0.57739802 0.42379520 0.63499940 0.64148089 0.54897907 0.67539905 0.62250589 0.46446513 0.60877964 0.62646262 0.29744754 0.54659988 0.57592317 0.56116053 0.53182823 0.54064261 0.45663770 0.53000742 0.63077223 0.47010600 0.58818810 0.82752892 0.44691918 0.59097437 0.78273677 0.54923017 0.55683283 0.75310165 0.46116351 0.64016341 0.75329270 0.28307730 0.68448192 0.80338387 0.49193865 0.64119857 0.41858107 0.32822813 0.66899762 0.40323227 0.47998570 0.52305281 0.29022597 0.38757615 0.55660548 0.36510038 0.27525718 0.52274184 0.41752688 0.55726685 0.54244456 0.29860005 0.56139641 0.60137975 0.43548683 0.65164956 0.62211042 0.35765987 0.64994739 0.62436941 0.27058187 0.27296982 0.60929812 0.22161993 0.35823947 position of ions in cartesian coordinates (Angst): 6.64058880 10.51472780 5.04256305 8.19957030 7.91052760 4.31088195 4.29368910 9.09040100 3.56123865 19.24573140 12.82973680 7.14843990 16.43828880 11.67695400 7.32669300 17.66869980 15.54203600 7.14438090 8.25769620 9.77470520 4.41510300 5.24172990 10.68424500 3.82781790 10.99060260 10.76346480 5.54946585 13.60655130 9.45368980 5.48947680 11.41971870 8.40164520 7.43352300 18.07451640 11.55404840 6.47923980 19.10551860 14.54748420 6.47002425 18.89510310 8.46003600 6.37240575 16.94150130 6.44176320 5.31744870 16.78990980 7.35877180 8.24565060 8.63467140 10.43193700 2.94598500 9.44693970 10.18780580 5.48105655 5.97565800 11.20598780 2.41474275 4.17930480 11.90426700 4.23373035 17.88205050 11.70113800 4.83135645 18.59822250 10.02617360 6.78923640 18.97100700 14.31679300 4.81572105 20.52822630 15.37353460 6.70623360 12.00621450 9.48079520 6.17420835 10.55238630 9.17220440 8.71517805 14.05768650 11.11815740 5.43552945 17.53024260 7.42998660 6.65212320 17.85331440 7.73604140 9.54335610 17.99121720 5.18551520 4.75420365 6.29218410 9.94260720 5.91940470 6.87714720 11.53116580 5.40402810 7.87047300 10.83903060 2.48560305 8.04408720 7.44965140 5.29809390 9.15093720 7.52893140 3.90925005 7.39604820 7.56980320 3.63979065 3.49793520 9.21502120 2.81059455 3.82703280 8.73659220 4.49424495 4.96450860 8.29288900 3.20745345 5.41785960 11.66380300 1.76524410 3.32717370 11.65634600 4.62424980 11.48471310 11.15582340 4.20320760 10.97123610 11.93638300 6.47421510 14.39292450 8.47435240 6.32445360 13.71913440 9.03543400 4.04385240 10.48314900 7.42415780 6.82264320 12.61901850 7.73220780 8.01009765 9.60730380 9.50397040 8.53977390 11.03741880 9.78395000 9.36800190 14.91391380 11.32247620 4.91435520 14.10599370 11.54796040 6.35692800 19.04998200 12.82961780 8.23468605 20.26197150 12.45011780 6.96697695 18.26338920 12.52925240 4.46171310 16.39799640 11.51846340 8.41740795 15.95484690 10.81285220 6.84956550 15.90022260 12.61544460 7.05159000 17.64564300 16.55057840 6.70378770 17.72923110 15.65473540 8.23845255 16.70498490 15.06203300 6.91745265 19.20490230 15.06585400 4.24615950 20.53445760 16.06767740 7.37907975 19.23595710 8.37162140 4.92342195 20.06992860 8.06464540 7.19978550 15.69158430 5.80451940 5.81364225 16.69816440 7.30200760 4.12885770 15.68225520 8.35053760 8.35900275 16.27333680 5.97200100 8.42094615 18.04139250 8.70973660 9.77474340 18.66331260 7.15319740 9.74921085 18.73108230 5.41163740 4.09454730 18.27894360 4.43239860 5.37359205 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1434 (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) : 0.1450581E+04 (-0.4424358E+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 = 15316.43845403 -Hartree energ DENC = -20832.28311635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41993498 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01672246 eigenvalues EBANDS = -1103.82721679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.58128560 eV energy without entropy = 1450.59800806 energy(sigma->0) = 1450.58685976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221740E+04 (-0.1146241E+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 = 15316.43845403 -Hartree energ DENC = -20832.28311635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41993498 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05024029 eigenvalues EBANDS = -2325.63461986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.84084528 eV energy without entropy = 228.79060498 energy(sigma->0) = 228.82409851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5893433E+03 (-0.5857476E+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 = 15316.43845403 -Hartree energ DENC = -20832.28311635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41993498 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02617466 eigenvalues EBANDS = -2914.95385832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.50245882 eV energy without entropy = -360.52863347 energy(sigma->0) = -360.51118370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7218789E+02 (-0.7190187E+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 = 15316.43845403 -Hartree energ DENC = -20832.28311635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41993498 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03380747 eigenvalues EBANDS = -2987.14937895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.69034663 eV energy without entropy = -432.72415410 energy(sigma->0) = -432.70161579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1649149E+01 (-0.1646430E+01) number of electron 184.0000064 magnetization augmentation part 8.2731596 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44200E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -20832.28311635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41993498 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03416008 eigenvalues EBANDS = -2988.79888074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.33949582 eV energy without entropy = -434.37365590 energy(sigma->0) = -434.35088251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4569873E+02 (-0.1475917E+02) number of electron 184.0000057 magnetization augmentation part 6.3811418 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 1.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21259.87094205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.60590545 PAW double counting = 10133.68643817 -9988.18950337 entropy T*S EENTRO = 0.03689294 eigenvalues EBANDS = -2535.58971805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.64076730 eV energy without entropy = -388.67766024 energy(sigma->0) = -388.65306495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3430045E+01 (-0.1300343E+01) number of electron 184.0000057 magnetization augmentation part 6.0923531 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 1.2901 1.2901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21402.65132176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.74170575 PAW double counting = 15048.76467373 -14903.99254928 entropy T*S EENTRO = 0.02045042 eigenvalues EBANDS = -2396.77384062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.21072214 eV energy without entropy = -385.23117257 energy(sigma->0) = -385.21753895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1462867E+01 (-0.1850103E+00) number of electron 184.0000057 magnetization augmentation part 6.1855503 magnetization Broyden mixing: rms(total) = 0.43037E+00 rms(broyden)= 0.43030E+00 rms(prec ) = 0.45020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 2.2598 1.0715 1.0715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21476.97652562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.70908680 PAW double counting = 17292.46436377 -17147.90631514 entropy T*S EENTRO = 0.04990348 eigenvalues EBANDS = -2324.76852771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.74785481 eV energy without entropy = -383.79775829 energy(sigma->0) = -383.76448930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5220427E+00 (-0.1554559E+00) number of electron 184.0000057 magnetization augmentation part 6.1621230 magnetization Broyden mixing: rms(total) = 0.11170E+00 rms(broyden)= 0.11153E+00 rms(prec ) = 0.13187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.3329 1.0686 1.0686 0.8108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21560.17129009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.75306952 PAW double counting = 18946.53918907 -18802.27755114 entropy T*S EENTRO = 0.02765239 eigenvalues EBANDS = -2244.77704151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22581213 eV energy without entropy = -383.25346452 energy(sigma->0) = -383.23502960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7449664E-01 (-0.1421150E-01) number of electron 184.0000057 magnetization augmentation part 6.1504950 magnetization Broyden mixing: rms(total) = 0.89572E-01 rms(broyden)= 0.89539E-01 rms(prec ) = 0.10628E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 2.2852 1.2066 0.9179 0.9530 0.9530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21580.61076607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36186941 PAW double counting = 19065.29186762 -18921.01754651 entropy T*S EENTRO = 0.04239779 eigenvalues EBANDS = -2224.89929735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15131549 eV energy without entropy = -383.19371328 energy(sigma->0) = -383.16544808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4280879E-01 (-0.7894410E-02) number of electron 184.0000057 magnetization augmentation part 6.1483278 magnetization Broyden mixing: rms(total) = 0.60813E-01 rms(broyden)= 0.60742E-01 rms(prec ) = 0.76101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 2.1873 1.5946 1.0166 1.0166 0.8750 0.8750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21593.88959833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55379069 PAW double counting = 19047.35625176 -18903.02443369 entropy T*S EENTRO = 0.05195309 eigenvalues EBANDS = -2211.83662984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10850670 eV energy without entropy = -383.16045979 energy(sigma->0) = -383.12582439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1957891E-01 (-0.2737631E-02) number of electron 184.0000057 magnetization augmentation part 6.1454959 magnetization Broyden mixing: rms(total) = 0.43415E-01 rms(broyden)= 0.43357E-01 rms(prec ) = 0.57995E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 2.2406 2.2406 1.1022 1.1022 0.7938 0.7077 0.7077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21609.04533019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80774842 PAW double counting = 19033.04385245 -18888.66954169 entropy T*S EENTRO = 0.05006898 eigenvalues EBANDS = -2196.95588538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08892779 eV energy without entropy = -383.13899677 energy(sigma->0) = -383.10561745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1044941E-01 (-0.5320336E-02) number of electron 184.0000056 magnetization augmentation part 6.1439523 magnetization Broyden mixing: rms(total) = 0.65040E-01 rms(broyden)= 0.64916E-01 rms(prec ) = 0.75912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 2.3104 2.3104 1.0883 1.0883 0.8988 0.8988 0.6792 0.5137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21624.10939079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04334334 PAW double counting = 19024.25034210 -18879.83681614 entropy T*S EENTRO = 0.05150708 eigenvalues EBANDS = -2182.15762360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07847838 eV energy without entropy = -383.12998546 energy(sigma->0) = -383.09564741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1660089E-02 (-0.1076197E-01) number of electron 184.0000057 magnetization augmentation part 6.1455613 magnetization Broyden mixing: rms(total) = 0.50108E-01 rms(broyden)= 0.49859E-01 rms(prec ) = 0.60063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2163 2.6298 2.6298 1.1074 1.1074 0.9341 0.8420 0.8420 0.4270 0.4270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21630.28849055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12820599 PAW double counting = 19019.74073203 -18875.31960917 entropy T*S EENTRO = 0.05624346 eigenvalues EBANDS = -2176.07405968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07681829 eV energy without entropy = -383.13306175 energy(sigma->0) = -383.09556611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.6029457E-02 (-0.8678752E-03) number of electron 184.0000056 magnetization augmentation part 6.1424721 magnetization Broyden mixing: rms(total) = 0.15637E-01 rms(broyden)= 0.15555E-01 rms(prec ) = 0.24197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2498 3.1400 2.5033 1.1806 1.1545 1.1545 0.8458 0.8136 0.8136 0.4458 0.4458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21643.14169177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31971732 PAW double counting = 19011.14934726 -18866.70714039 entropy T*S EENTRO = 0.05135303 eigenvalues EBANDS = -2163.42253391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07078884 eV energy without entropy = -383.12214187 energy(sigma->0) = -383.08790652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8059719E-02 (-0.9308699E-03) number of electron 184.0000056 magnetization augmentation part 6.1398594 magnetization Broyden mixing: rms(total) = 0.20965E-01 rms(broyden)= 0.20919E-01 rms(prec ) = 0.25838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2630 3.5229 2.5032 1.3546 1.1779 1.1779 0.8412 0.8412 0.7914 0.7914 0.4457 0.4457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21654.35481605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44476570 PAW double counting = 18996.16161978 -18851.71218180 entropy T*S EENTRO = 0.05043936 eigenvalues EBANDS = -2152.34883517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07884856 eV energy without entropy = -383.12928792 energy(sigma->0) = -383.09566168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8910817E-02 (-0.2990120E-03) number of electron 184.0000056 magnetization augmentation part 6.1400209 magnetization Broyden mixing: rms(total) = 0.12055E-01 rms(broyden)= 0.12043E-01 rms(prec ) = 0.15395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 4.0633 2.5368 1.9117 1.2615 1.0379 1.0379 0.7903 0.7903 0.8415 0.8415 0.4456 0.4456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21662.08844213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48940966 PAW double counting = 18977.45207909 -18832.99477859 entropy T*S EENTRO = 0.05067369 eigenvalues EBANDS = -2144.67686073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08775937 eV energy without entropy = -383.13843306 energy(sigma->0) = -383.10465060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9962626E-02 (-0.2167925E-03) number of electron 184.0000056 magnetization augmentation part 6.1406295 magnetization Broyden mixing: rms(total) = 0.86323E-02 rms(broyden)= 0.85919E-02 rms(prec ) = 0.10652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 4.7549 2.5011 2.3591 1.2266 1.0862 1.0862 0.9145 0.9145 0.7987 0.7987 0.4469 0.4469 0.4633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21668.27219222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51585151 PAW double counting = 18970.95093547 -18826.49000397 entropy T*S EENTRO = 0.05203054 eigenvalues EBANDS = -2138.53450295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09772200 eV energy without entropy = -383.14975254 energy(sigma->0) = -383.11506551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5504944E-02 (-0.9202216E-04) number of electron 184.0000056 magnetization augmentation part 6.1410313 magnetization Broyden mixing: rms(total) = 0.69201E-02 rms(broyden)= 0.69112E-02 rms(prec ) = 0.82366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 5.4096 2.5186 2.5186 1.1192 1.1192 1.0964 0.9903 0.9903 0.7854 0.7854 0.8129 0.4463 0.4463 0.4559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21671.17920237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53074249 PAW double counting = 18972.39212416 -18827.93087828 entropy T*S EENTRO = 0.05177116 eigenvalues EBANDS = -2135.64794373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10322694 eV energy without entropy = -383.15499810 energy(sigma->0) = -383.12048400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4950714E-02 (-0.2715333E-04) number of electron 184.0000056 magnetization augmentation part 6.1404230 magnetization Broyden mixing: rms(total) = 0.60072E-02 rms(broyden)= 0.60053E-02 rms(prec ) = 0.70692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 5.8871 2.7207 2.4679 1.3094 1.3094 1.2564 0.7983 0.7983 0.9993 0.9993 0.8942 0.8942 0.4455 0.4455 0.4530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21672.77942761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53534776 PAW double counting = 18976.51342692 -18832.05310988 entropy T*S EENTRO = 0.05171288 eigenvalues EBANDS = -2134.05628736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10817766 eV energy without entropy = -383.15989054 energy(sigma->0) = -383.12541529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6478585E-02 (-0.3293347E-04) number of electron 184.0000056 magnetization augmentation part 6.1402956 magnetization Broyden mixing: rms(total) = 0.25140E-02 rms(broyden)= 0.25077E-02 rms(prec ) = 0.32610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 6.9033 3.3303 2.3316 2.3316 0.7942 0.7942 1.0158 1.0158 1.1249 1.1249 1.0749 0.8701 0.8701 0.4456 0.4456 0.4515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21673.98800306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52738006 PAW double counting = 18982.15449108 -18837.69374313 entropy T*S EENTRO = 0.05153164 eigenvalues EBANDS = -2132.84647247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11465624 eV energy without entropy = -383.16618789 energy(sigma->0) = -383.13183346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5577122E-02 (-0.4771407E-04) number of electron 184.0000056 magnetization augmentation part 6.1399964 magnetization Broyden mixing: rms(total) = 0.38814E-02 rms(broyden)= 0.38668E-02 rms(prec ) = 0.43676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 7.2055 3.3716 2.3422 2.3422 1.0775 1.0775 0.7997 0.7997 1.1157 1.1157 1.0722 0.9199 0.9199 0.7694 0.4457 0.4457 0.4528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21674.90553944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51925113 PAW double counting = 18986.67694944 -18842.21602067 entropy T*S EENTRO = 0.05123077 eigenvalues EBANDS = -2131.92626423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12023337 eV energy without entropy = -383.17146414 energy(sigma->0) = -383.13731029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1269902E-02 (-0.1027060E-04) number of electron 184.0000056 magnetization augmentation part 6.1400818 magnetization Broyden mixing: rms(total) = 0.11521E-02 rms(broyden)= 0.11389E-02 rms(prec ) = 0.14367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5644 7.4069 3.6989 2.2173 2.2173 1.7663 1.0966 1.0966 0.7972 0.7972 1.1080 1.1080 1.0396 0.8665 0.8665 0.7317 0.4457 0.4457 0.4537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21675.04336771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51760056 PAW double counting = 18985.16158329 -18840.70045373 entropy T*S EENTRO = 0.05149614 eigenvalues EBANDS = -2131.78852144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12150327 eV energy without entropy = -383.17299941 energy(sigma->0) = -383.13866865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1393400E-02 (-0.7411990E-05) number of electron 184.0000056 magnetization augmentation part 6.1400814 magnetization Broyden mixing: rms(total) = 0.19482E-02 rms(broyden)= 0.19440E-02 rms(prec ) = 0.22293E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6272 7.8471 4.4390 2.4825 2.4825 1.7473 1.3700 0.7999 0.7999 1.0320 1.0320 1.0277 1.0277 0.8681 0.8681 0.8743 0.8743 0.4457 0.4457 0.4535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21675.16470316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51581364 PAW double counting = 18984.90893849 -18840.44821776 entropy T*S EENTRO = 0.05157704 eigenvalues EBANDS = -2131.66646455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12289667 eV energy without entropy = -383.17447371 energy(sigma->0) = -383.14008901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8144764E-03 (-0.4106761E-05) number of electron 184.0000056 magnetization augmentation part 6.1400801 magnetization Broyden mixing: rms(total) = 0.60892E-03 rms(broyden)= 0.60471E-03 rms(prec ) = 0.72199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 8.1571 4.8710 2.5675 2.5675 1.5656 1.5656 1.2317 1.0696 1.0696 1.0685 1.0685 0.7984 0.7984 0.8481 0.8481 0.8515 0.8515 0.4457 0.4457 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21675.21141727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51358793 PAW double counting = 18984.85338787 -18840.39250434 entropy T*S EENTRO = 0.05146899 eigenvalues EBANDS = -2131.61839395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12371114 eV energy without entropy = -383.17518014 energy(sigma->0) = -383.14086747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3203508E-03 (-0.1058013E-05) number of electron 184.0000056 magnetization augmentation part 6.1400703 magnetization Broyden mixing: rms(total) = 0.38275E-03 rms(broyden)= 0.37922E-03 rms(prec ) = 0.46225E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6625 8.2252 5.0584 2.6143 2.6143 1.7674 1.7674 1.1796 1.0797 1.0797 1.0372 1.0372 0.7991 0.7991 0.8755 0.8755 0.9669 0.9669 0.8247 0.4457 0.4457 0.4535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21675.23991094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51310455 PAW double counting = 18984.72897052 -18840.26803428 entropy T*S EENTRO = 0.05142693 eigenvalues EBANDS = -2131.58974791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12403149 eV energy without entropy = -383.17545843 energy(sigma->0) = -383.14117381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2028450E-03 (-0.6784099E-06) number of electron 184.0000056 magnetization augmentation part 6.1400671 magnetization Broyden mixing: rms(total) = 0.22170E-03 rms(broyden)= 0.22156E-03 rms(prec ) = 0.27625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7075 8.4469 5.4626 2.9604 2.5936 1.7742 1.7742 1.4142 1.4142 1.1692 1.1692 1.0169 1.0169 0.7986 0.7986 0.8727 0.8727 0.9199 0.9199 0.8243 0.4457 0.4457 0.4535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21675.25856624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51322534 PAW double counting = 18984.52604572 -18840.06516777 entropy T*S EENTRO = 0.05143656 eigenvalues EBANDS = -2131.57136758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12423434 eV energy without entropy = -383.17567090 energy(sigma->0) = -383.14137986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1150424E-03 (-0.4045446E-06) number of electron 184.0000056 magnetization augmentation part 6.1400630 magnetization Broyden mixing: rms(total) = 0.14404E-03 rms(broyden)= 0.14366E-03 rms(prec ) = 0.18071E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7343 8.5195 5.9034 3.3875 2.4720 2.2149 1.5017 1.5017 1.3648 1.3648 0.7987 0.7987 1.1470 1.0580 1.0580 0.8964 0.8964 0.9699 0.9699 0.8607 0.8607 0.4457 0.4457 0.4535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21675.27894648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51334791 PAW double counting = 18984.43053259 -18839.96969632 entropy T*S EENTRO = 0.05145061 eigenvalues EBANDS = -2131.55119732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12434938 eV energy without entropy = -383.17579999 energy(sigma->0) = -383.14149959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5220514E-04 (-0.2317986E-06) number of electron 184.0000056 magnetization augmentation part 6.1400520 magnetization Broyden mixing: rms(total) = 0.12935E-03 rms(broyden)= 0.12931E-03 rms(prec ) = 0.15213E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7573 8.5997 6.1422 3.6808 2.4821 2.4821 1.5481 1.5481 1.4994 1.4994 1.1205 1.0976 1.0976 1.0173 1.0173 0.7987 0.7987 0.8799 0.8799 0.9014 0.9014 0.8383 0.4457 0.4457 0.4535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21675.29240543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51351640 PAW double counting = 18984.43243179 -18839.97161678 entropy T*S EENTRO = 0.05145029 eigenvalues EBANDS = -2131.53793749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12440159 eV energy without entropy = -383.17585188 energy(sigma->0) = -383.14155168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2519245E-04 (-0.1208459E-06) number of electron 184.0000056 magnetization augmentation part 6.1400541 magnetization Broyden mixing: rms(total) = 0.82907E-04 rms(broyden)= 0.82827E-04 rms(prec ) = 0.97464E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7989 8.6849 6.5517 4.1654 2.5853 2.5853 1.8234 1.8234 1.4166 1.4166 1.2341 1.2341 0.7987 0.7987 0.9960 0.9960 1.0401 1.0401 0.8885 0.8885 0.9244 0.8946 0.8421 0.4457 0.4457 0.4535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21675.29756178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51339918 PAW double counting = 18984.38276012 -18839.92190836 entropy T*S EENTRO = 0.05144622 eigenvalues EBANDS = -2131.53272179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12442678 eV energy without entropy = -383.17587300 energy(sigma->0) = -383.14157552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1621640E-04 (-0.8127598E-07) number of electron 184.0000056 magnetization augmentation part 6.1400641 magnetization Broyden mixing: rms(total) = 0.59303E-04 rms(broyden)= 0.59113E-04 rms(prec ) = 0.65839E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7863 8.7654 6.6708 4.3564 2.7165 2.4799 1.4017 1.4017 1.6053 1.6053 1.3217 1.3217 0.7987 0.7987 1.1322 1.1322 1.0113 1.0113 0.8844 0.8844 1.1037 0.9665 0.8731 0.8554 0.4457 0.4457 0.4535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21675.30165132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51331336 PAW double counting = 18984.39381232 -18839.93294032 entropy T*S EENTRO = 0.05144319 eigenvalues EBANDS = -2131.52857985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12444300 eV energy without entropy = -383.17588619 energy(sigma->0) = -383.14159073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4094027E-05 (-0.2956548E-07) number of electron 184.0000056 magnetization augmentation part 6.1400641 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15316.43845403 -Hartree energ DENC = -21675.30534676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51339629 PAW double counting = 18984.44069856 -18839.97984658 entropy T*S EENTRO = 0.05144343 eigenvalues EBANDS = -2131.52495165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12444709 eV energy without entropy = -383.17589052 energy(sigma->0) = -383.14159490 -------------------------------------------------------------------------------------------------------- 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 -57.5423 2 -57.3910 3 -57.9399 4 -57.6450 5 -57.5402 6 -58.0711 7 -93.0137 8 -93.4864 9 -92.9799 10 -92.7266 11 -92.7686 12 -93.1455 13 -93.6038 14 -93.1316 15 -92.8295 16 -92.7598 17 -79.3256 18 -79.6575 19 -80.4022 20 -80.2099 21 -79.5867 22 -79.7953 23 -80.5306 24 -80.3114 25 -71.9324 26 -72.2302 27 -72.1587 28 -71.9353 29 -72.1523 30 -72.3044 31 -41.6684 32 -41.5733 33 -43.3695 34 -41.1862 35 -41.1402 36 -41.2465 37 -41.7365 38 -41.7728 39 -41.7052 40 -44.7185 41 -44.6508 42 -39.6608 43 -39.7202 44 -39.7099 45 -39.6169 46 -39.7435 47 -39.8195 48 -42.9271 49 -42.9406 50 -42.7844 51 -42.9007 52 -41.8342 53 -41.7508 54 -43.5710 55 -41.4228 56 -41.4439 57 -41.4205 58 -41.8639 59 -41.8816 60 -41.8275 61 -44.8582 62 -44.7837 63 -39.9520 64 -39.8267 65 -39.8623 66 -39.8524 67 -39.7045 68 -39.7968 69 -42.8937 70 -42.8887 71 -43.0225 72 -43.0419 E-fermi : -5.1724 XC(G=0): -1.0198 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1031 2.00000 2 -24.9727 2.00000 3 -24.5594 2.00000 4 -24.4138 2.00000 5 -24.1721 2.00000 6 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-0.003 8.437 -0.002 0.005 -18.645 0.003 0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.100 0.200 -0.040 0.015 0.031 -0.007 -3.071 1.328 -0.076 -0.158 0.039 -0.008 -0.017 0.004 0.100 -0.076 1.591 -0.001 -0.005 0.137 -0.003 0.006 0.200 -0.158 -0.001 1.587 0.001 -0.003 0.131 -0.002 -0.040 0.039 -0.005 0.001 1.601 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.006 -0.002 0.124 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 4782.98746 4662.66559 5870.77268 704.76929 -481.67495 1201.79544 Hartree 6740.68308 6789.03208 8145.59458 616.96297 -412.05864 1166.39581 E(xc) -723.95565 -724.40988 -724.17704 0.17940 -0.29442 -0.05290 Local -13512.39300-13441.34685-15987.13062 -1317.28723 873.35256 -2372.72001 n-local -65.27875 -61.40314 -63.79772 -0.41061 0.02071 -2.01515 augment 10.83062 10.09955 10.00812 -0.31021 1.39047 0.02156 Kinetic 2748.07095 2741.89819 2724.16072 -1.58787 19.57210 8.59521 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2925432 -10.7017233 -11.8065336 2.3157473 0.3078263 2.0199642 in kB -1.1201967 -1.9051176 -2.1017956 0.4122486 0.0547991 0.3595934 external PRESSURE = -1.7090366 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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-.196E+01 0.539E+01 -.433E+01 -.551E-04 0.182E-03 -.988E-04 ----------------------------------------------------------------------------------------------- 0.346E+02 -.553E+02 -.325E+02 -.163E-12 0.853E-13 -.220E-12 -.345E+02 0.553E+02 0.325E+02 0.117E-02 -.181E-02 -.196E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.64059 10.51473 5.04256 -0.012918 -0.008567 -0.020316 8.19957 7.91053 4.31088 0.000227 -0.014193 0.003605 4.29369 9.09040 3.56124 0.004283 0.005943 -0.007138 19.24573 12.82974 7.14844 -0.004160 -0.166983 0.021911 16.43829 11.67695 7.32669 -0.283348 0.178738 -0.111854 17.66870 15.54204 7.14438 0.008643 -0.013239 0.007744 8.25770 9.77471 4.41510 -0.066691 -0.015249 -0.027911 5.24173 10.68425 3.82782 -0.028823 0.004800 -0.000197 10.99060 10.76346 5.54947 0.022077 -0.063822 0.000767 13.60655 9.45369 5.48948 -0.168126 -0.327480 -0.287839 11.41972 8.40165 7.43352 0.039860 0.191519 -0.053581 18.07452 11.55405 6.47924 0.000190 -0.088600 -0.146343 19.10552 14.54748 6.47002 0.073429 -0.047926 -0.000699 18.89510 8.46004 6.37241 0.035179 0.190163 0.138978 16.94150 6.44176 5.31745 0.106768 0.012937 0.106634 16.78991 7.35877 8.24565 0.035425 0.041988 0.077202 8.63467 10.43194 2.94598 -0.019916 0.002156 -0.026167 9.44694 10.18781 5.48106 -0.067099 0.042692 0.048340 5.97566 11.20599 2.41474 -0.015765 0.022022 -0.022494 4.17930 11.90427 4.23373 -0.030782 -0.004102 0.020199 17.88205 11.70114 4.83136 0.030517 0.108495 0.179787 18.59822 10.02617 6.78924 0.167614 -0.035350 0.008562 18.97101 14.31679 4.81572 0.019773 0.025633 0.024375 20.52823 15.37353 6.70623 0.067601 0.100292 -0.085681 12.00621 9.48080 6.17421 0.005346 -0.047831 -0.062864 10.55239 9.17220 8.71518 0.084672 -0.098306 -0.091732 14.05769 11.11816 5.43553 0.133789 -0.140137 -0.030918 17.53024 7.42999 6.65212 -0.042779 -0.094949 -0.176845 17.85331 7.73604 9.54336 0.094739 -0.011994 0.059930 17.99122 5.18552 4.75420 -0.080015 0.085806 0.018839 6.29218 9.94261 5.91940 -0.002791 -0.000825 0.005389 6.87715 11.53117 5.40403 0.004649 0.004643 0.000002 7.87047 10.83903 2.48560 0.014255 -0.010106 0.005897 8.04409 7.44965 5.29809 -0.003700 0.001582 -0.004687 9.15094 7.52893 3.90925 -0.007304 0.002236 0.002485 7.39605 7.56980 3.63979 0.003315 0.000157 0.003559 3.49794 9.21502 2.81059 0.003423 0.001870 0.001087 3.82703 8.73659 4.49424 0.000038 0.005476 -0.001107 4.96451 8.29289 3.20745 -0.004697 -0.002306 -0.001177 5.41786 11.66380 1.76524 0.013087 -0.012280 0.021827 3.32717 11.65635 4.62425 0.025777 -0.003046 -0.009824 11.48471 11.15582 4.20321 -0.090940 -0.007517 -0.016592 10.97124 11.93638 6.47422 0.004384 -0.012813 -0.015522 14.39292 8.47435 6.32445 -0.009574 0.187592 -0.123491 13.71913 9.03543 4.04385 -0.137435 -0.092771 0.224547 10.48315 7.42416 6.82264 -0.077961 -0.098765 0.033938 12.61902 7.73221 8.01010 -0.020243 -0.014664 0.013190 9.60730 9.50397 8.53977 -0.030565 0.029555 0.021623 11.03742 9.78395 9.36800 -0.021963 0.002404 -0.006591 14.91391 11.32248 4.91436 -0.085768 0.187775 -0.022090 14.10599 11.54796 6.35693 0.055695 0.214172 -0.035113 19.04998 12.82962 8.23469 0.224016 0.075949 0.015931 20.26197 12.45012 6.96698 0.188493 0.154239 0.098035 18.26339 12.52925 4.46171 -0.099534 -0.102576 0.098692 16.39800 11.51846 8.41741 0.211171 0.109332 -0.166487 15.95485 10.81285 6.84957 -0.431434 0.091933 0.238151 15.90022 12.61544 7.05159 0.165262 -0.485540 0.194299 17.64564 16.55058 6.70379 0.001805 0.008894 -0.008700 17.72923 15.65474 8.23845 0.011923 -0.004095 -0.005548 16.70498 15.06203 6.91745 0.011745 -0.014358 -0.010793 19.20490 15.06585 4.24616 0.001254 0.026342 -0.049596 20.53446 16.06768 7.37908 0.027572 0.113189 0.069515 19.23596 8.37162 4.92342 0.011036 -0.045503 -0.062060 20.06993 8.06465 7.19979 0.020256 -0.060357 -0.017854 15.69158 5.80452 5.81364 -0.031130 -0.020398 0.005237 16.69816 7.30201 4.12886 -0.010012 0.023073 -0.033250 15.68226 8.35054 8.35900 0.000315 -0.008013 0.009143 16.27334 5.97200 8.42095 -0.004856 -0.027815 -0.003525 18.04139 8.70974 9.77474 -0.007098 -0.080576 -0.014743 18.66331 7.15320 9.74921 -0.059374 0.064821 -0.013315 18.73108 5.41164 4.09455 0.019696 0.001436 -0.023946 18.27894 4.43240 5.37359 0.007503 -0.036800 0.019166 ----------------------------------------------------------------------------------- total drift: 0.059526 -0.030189 0.019960 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1244470900 eV energy without entropy= -383.1758905244 energy(sigma->0) = -383.14159490 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.192 4 0.673 1.506 0.013 2.192 5 0.673 1.509 0.017 2.199 6 0.671 1.504 0.017 2.192 7 0.667 0.962 0.335 1.964 8 0.672 0.958 0.318 1.948 9 0.679 0.961 0.267 1.906 10 0.682 0.985 0.237 1.904 11 0.679 0.981 0.233 1.893 12 0.668 0.972 0.342 1.982 13 0.673 0.963 0.321 1.957 14 0.674 0.966 0.274 1.914 15 0.679 0.979 0.233 1.891 16 0.680 0.981 0.238 1.899 17 1.244 2.950 0.010 4.204 18 1.236 2.973 0.005 4.214 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.943 0.010 4.196 22 1.233 2.979 0.004 4.217 23 1.242 2.952 0.010 4.205 24 1.245 2.947 0.011 4.203 25 0.974 2.194 0.006 3.174 26 0.963 2.233 0.014 3.210 27 0.976 2.221 0.015 3.213 28 0.975 2.194 0.006 3.175 29 0.961 2.240 0.014 3.214 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.150 0.001 0.000 0.150 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.154 55 0.160 0.002 0.000 0.163 56 0.162 0.002 0.000 0.164 57 0.159 0.002 0.000 0.161 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.79 3.04 91.95 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 701.703 User time (sec): 626.854 System time (sec): 74.850 Elapsed time (sec): 702.402 Maximum memory used (kb): 1305028. Average memory used (kb): N/A Minor page faults: 376374 Major page faults: 0 Voluntary context switches: 12404