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 2024.09.28 22:28:39 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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.455- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.579 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.713 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.478 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.347- 51 1.02 50 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 71 1.02 72 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.243 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.425 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.478- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.304- 30 1.02 72 0.628 0.218 0.389- 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) 0.202514130 0.529169150 0.305672550 0.254479780 0.399005820 0.256812070 0.124281410 0.457966640 0.206921620 0.657682680 0.636635120 0.507033400 0.561090160 0.578938650 0.508125780 0.607740150 0.773722190 0.506880240 0.256455270 0.492204040 0.263821870 0.155807990 0.537694340 0.224702870 0.347898430 0.541381420 0.339888240 0.437093090 0.476949930 0.340691250 0.362258780 0.424287890 0.464322970 0.618190310 0.572793940 0.459098170 0.655314660 0.723270890 0.462164770 0.648502660 0.420177530 0.455478050 0.583609700 0.318786270 0.385085760 0.578513050 0.364689880 0.580119970 0.269079160 0.525418020 0.166082570 0.296399070 0.512471350 0.334841300 0.180311570 0.563487130 0.130398810 0.120462750 0.598862660 0.251531270 0.615924480 0.581072960 0.349451730 0.637875540 0.498034820 0.483368820 0.650994380 0.712539070 0.351713960 0.702961630 0.764628030 0.477841850 0.382644540 0.478474450 0.381523640 0.333145630 0.462121790 0.549729360 0.459065070 0.556684260 0.346877300 0.603166330 0.367980970 0.473592790 0.613706340 0.383439580 0.667048280 0.618660970 0.256089580 0.347824960 0.190895410 0.500576540 0.364180110 0.210327770 0.580008000 0.329875100 0.243496410 0.545404110 0.135341420 0.249324060 0.376072390 0.322700290 0.286205630 0.380034140 0.230014220 0.227703680 0.381909900 0.212099120 0.097759070 0.464127540 0.156873220 0.108748540 0.440201480 0.269092310 0.146689060 0.418168050 0.183295350 0.161834030 0.586599040 0.087157730 0.092085690 0.586484840 0.277639630 0.364297000 0.561370070 0.249953600 0.346767170 0.600267540 0.400979370 0.461103090 0.424520550 0.393307420 0.439193070 0.459624380 0.243872400 0.330773370 0.375118330 0.424064560 0.401726030 0.390053640 0.503640490 0.301522550 0.478581480 0.538795900 0.349169760 0.492486040 0.593762200 0.481923460 0.571598100 0.300815500 0.464881630 0.578807730 0.406839700 0.653543000 0.638175050 0.580108710 0.691743410 0.617809700 0.494572920 0.628223720 0.623435290 0.327649230 0.561270900 0.568963320 0.580272750 0.539009420 0.541992890 0.476349330 0.546669370 0.628912410 0.497309200 0.606994270 0.824161240 0.477508430 0.609804940 0.779246950 0.579810830 0.575678490 0.749554660 0.491679650 0.659046280 0.749913880 0.313760830 0.703290530 0.799678300 0.522458090 0.660048670 0.415111030 0.358746940 0.687679620 0.399791390 0.510261950 0.541840310 0.286749740 0.417976710 0.575453870 0.361635030 0.305508910 0.541324030 0.414080100 0.586278500 0.561290250 0.295288310 0.591805140 0.620292460 0.432030960 0.682011690 0.640720090 0.354330710 0.680138110 0.643280760 0.267138640 0.303578070 0.628217270 0.218311030 0.389076240 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) 0.20251413 0.52916915 0.30567255 0.25447978 0.39900582 0.25681207 0.12428141 0.45796664 0.20692162 0.65768268 0.63663512 0.50703340 0.56109016 0.57893865 0.50812578 0.60774015 0.77372219 0.50688024 0.25645527 0.49220404 0.26382187 0.15580799 0.53769434 0.22470287 0.34789843 0.54138142 0.33988824 0.43709309 0.47694993 0.34069125 0.36225878 0.42428789 0.46432297 0.61819031 0.57279394 0.45909817 0.65531466 0.72327089 0.46216477 0.64850266 0.42017753 0.45547805 0.58360970 0.31878627 0.38508576 0.57851305 0.36468988 0.58011997 0.26907916 0.52541802 0.16608257 0.29639907 0.51247135 0.33484130 0.18031157 0.56348713 0.13039881 0.12046275 0.59886266 0.25153127 0.61592448 0.58107296 0.34945173 0.63787554 0.49803482 0.48336882 0.65099438 0.71253907 0.35171396 0.70296163 0.76462803 0.47784185 0.38264454 0.47847445 0.38152364 0.33314563 0.46212179 0.54972936 0.45906507 0.55668426 0.34687730 0.60316633 0.36798097 0.47359279 0.61370634 0.38343958 0.66704828 0.61866097 0.25608958 0.34782496 0.19089541 0.50057654 0.36418011 0.21032777 0.58000800 0.32987510 0.24349641 0.54540411 0.13534142 0.24932406 0.37607239 0.32270029 0.28620563 0.38003414 0.23001422 0.22770368 0.38190990 0.21209912 0.09775907 0.46412754 0.15687322 0.10874854 0.44020148 0.26909231 0.14668906 0.41816805 0.18329535 0.16183403 0.58659904 0.08715773 0.09208569 0.58648484 0.27763963 0.36429700 0.56137007 0.24995360 0.34676717 0.60026754 0.40097937 0.46110309 0.42452055 0.39330742 0.43919307 0.45962438 0.24387240 0.33077337 0.37511833 0.42406456 0.40172603 0.39005364 0.50364049 0.30152255 0.47858148 0.53879590 0.34916976 0.49248604 0.59376220 0.48192346 0.57159810 0.30081550 0.46488163 0.57880773 0.40683970 0.65354300 0.63817505 0.58010871 0.69174341 0.61780970 0.49457292 0.62822372 0.62343529 0.32764923 0.56127090 0.56896332 0.58027275 0.53900942 0.54199289 0.47634933 0.54666937 0.62891241 0.49730920 0.60699427 0.82416124 0.47750843 0.60980494 0.77924695 0.57981083 0.57567849 0.74955466 0.49167965 0.65904628 0.74991388 0.31376083 0.70329053 0.79967830 0.52245809 0.66004867 0.41511103 0.35874694 0.68767962 0.39979139 0.51026195 0.54184031 0.28674974 0.41797671 0.57545387 0.36163503 0.30550891 0.54132403 0.41408010 0.58627850 0.56129025 0.29528831 0.59180514 0.62029246 0.43203096 0.68201169 0.64072009 0.35433071 0.68013811 0.64328076 0.26713864 0.30357807 0.62821727 0.21831103 0.38907624 position of ions in cartesian coordinates (Angst): 6.07542390 10.58338300 4.58508825 7.63439340 7.98011640 3.85218105 3.72844230 9.15933280 3.10382430 19.73048040 12.73270240 7.60550100 16.83270480 11.57877300 7.62188670 18.23220450 15.47444380 7.60320360 7.69365810 9.84408080 3.95732805 4.67423970 10.75388680 3.37054305 10.43695290 10.82762840 5.09832360 13.11279270 9.53899860 5.11036875 10.86776340 8.48575780 6.96484455 18.54570930 11.45587880 6.88647255 19.65943980 14.46541780 6.93247155 19.45507980 8.40355060 6.83217075 17.50829100 6.37572540 5.77628640 17.35539150 7.29379760 8.70179955 8.07237480 10.50836040 2.49123855 8.89197210 10.24942700 5.02261950 5.40934710 11.26974260 1.95598215 3.61388250 11.97725320 3.77296905 18.47773440 11.62145920 5.24177595 19.13626620 9.96069640 7.25053230 19.52983140 14.25078140 5.27570940 21.08884890 15.29256060 7.16762775 11.47933620 9.56948900 5.72285460 9.99436890 9.24243580 8.24594040 13.77195210 11.13368520 5.20315950 18.09498990 7.35961940 7.10389185 18.41119020 7.66879160 10.00572420 18.55982910 5.12179160 5.21737440 5.72686230 10.01153080 5.46270165 6.30983310 11.60016000 4.94812650 7.30489230 10.90808220 2.03012130 7.47972180 7.52144780 4.84050435 8.58616890 7.60068280 3.45021330 6.83111040 7.63819800 3.18148680 2.93277210 9.28255080 2.35309830 3.26245620 8.80402960 4.03638465 4.40067180 8.36336100 2.74943025 4.85502090 11.73198080 1.30736595 2.76257070 11.72969680 4.16459445 10.92891000 11.22740140 3.74930400 10.40301510 12.00535080 6.01469055 13.83309270 8.49041100 5.89961130 13.17579210 9.19248760 3.65808600 9.92320110 7.50236660 6.36096840 12.05178090 7.80107280 7.55460735 9.04567650 9.57162960 8.08193850 10.47509280 9.84972080 8.90643300 14.45770380 11.43196200 4.51223250 13.94644890 11.57615460 6.10259550 19.60629000 12.76350100 8.70163065 20.75230230 12.35619400 7.41859380 18.84671160 12.46870580 4.91473845 16.83812700 11.37926640 8.70409125 16.17028260 10.83985780 7.14523995 16.40008110 12.57824820 7.45963800 18.20982810 16.48322480 7.16262645 18.29414820 15.58493900 8.69716245 17.27035470 14.99109320 7.37519475 19.77138840 14.99827760 4.70641245 21.09871590 15.99356600 7.83687135 19.80146010 8.30222060 5.38120410 20.63038860 7.99582780 7.65392925 16.25520930 5.73499480 6.26965065 17.26361610 7.23270060 4.58263365 16.23972090 8.28160200 8.79417750 16.83870750 5.90576620 8.87707710 18.60877380 8.64061920 10.23017535 19.22160270 7.08661420 10.20207165 19.29842280 5.34277280 4.55367105 18.84651810 4.36622060 5.83614360 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2378 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447194E+04 (-0.4419346E+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 = 13801.40826636 -Hartree energ DENC = -19320.13054316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72162634 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02421204 eigenvalues EBANDS = -1103.67951003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.19400374 eV energy without entropy = 1447.16979170 energy(sigma->0) = 1447.18593306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223050E+04 (-0.1145897E+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 = 13801.40826636 -Hartree energ DENC = -19320.13054316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72162634 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03574190 eigenvalues EBANDS = -2326.74056637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.14447726 eV energy without entropy = 224.10873536 energy(sigma->0) = 224.13256330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872267E+03 (-0.5837936E+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 = 13801.40826636 -Hartree energ DENC = -19320.13054316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72162634 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03446904 eigenvalues EBANDS = -2913.96601226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.08224150 eV energy without entropy = -363.11671053 energy(sigma->0) = -363.09373118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042828E+02 (-0.7015307E+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 = 13801.40826636 -Hartree energ DENC = -19320.13054316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72162634 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03928748 eigenvalues EBANDS = -2984.39911184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51052263 eV energy without entropy = -433.54981011 energy(sigma->0) = -433.52361846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1571965E+01 (-0.1569471E+01) number of electron 184.0000068 magnetization augmentation part 8.2860633 magnetization Broyden mixing: rms(total) = 0.42607E+01 rms(broyden)= 0.42582E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -19320.13054316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72162634 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03946525 eigenvalues EBANDS = -2985.97125499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.08248800 eV energy without entropy = -435.12195325 energy(sigma->0) = -435.09564309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4598077E+02 (-0.1480557E+02) number of electron 184.0000052 magnetization augmentation part 6.3920982 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -19748.90217884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03465088 PAW double counting = 10121.24160535 -9975.74963549 entropy T*S EENTRO = 0.04878443 eigenvalues EBANDS = -2531.42491323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10171494 eV energy without entropy = -389.15049937 energy(sigma->0) = -389.11797642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3471525E+01 (-0.1360492E+01) number of electron 184.0000049 magnetization augmentation part 6.0994734 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.2877 1.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -19891.73463782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.25316871 PAW double counting = 15013.36150426 -14868.58936985 entropy T*S EENTRO = 0.02761476 eigenvalues EBANDS = -2392.59844243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.63019040 eV energy without entropy = -385.65780516 energy(sigma->0) = -385.63939532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1478574E+01 (-0.2119477E+00) number of electron 184.0000050 magnetization augmentation part 6.1960341 magnetization Broyden mixing: rms(total) = 0.43342E+00 rms(broyden)= 0.43334E+00 rms(prec ) = 0.45303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.2732 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -19964.83529003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.24041816 PAW double counting = 17227.81662178 -17083.25402663 entropy T*S EENTRO = 0.04011895 eigenvalues EBANDS = -2321.80943098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15161678 eV energy without entropy = -384.19173572 energy(sigma->0) = -384.16498976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5415118E+00 (-0.1761526E+00) number of electron 184.0000050 magnetization augmentation part 6.1675433 magnetization Broyden mixing: rms(total) = 0.13849E+00 rms(broyden)= 0.13833E+00 rms(prec ) = 0.15701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3053 2.2890 1.0840 0.9241 0.9241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20047.65210738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44922382 PAW double counting = 18915.14325071 -18770.88989580 entropy T*S EENTRO = 0.02373420 eigenvalues EBANDS = -2242.33428252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61010502 eV energy without entropy = -383.63383922 energy(sigma->0) = -383.61801642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6996166E-01 (-0.2934263E-01) number of electron 184.0000050 magnetization augmentation part 6.1598651 magnetization Broyden mixing: rms(total) = 0.10503E+00 rms(broyden)= 0.10484E+00 rms(prec ) = 0.12195E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 2.3092 1.0820 1.0399 0.7605 0.7605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20063.73243213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86462925 PAW double counting = 18974.19587696 -18829.91176381 entropy T*S EENTRO = 0.03396127 eigenvalues EBANDS = -2226.64038687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.54014336 eV energy without entropy = -383.57410463 energy(sigma->0) = -383.55146379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2117363E-01 (-0.2860209E-01) number of electron 184.0000050 magnetization augmentation part 6.1551075 magnetization Broyden mixing: rms(total) = 0.99203E-01 rms(broyden)= 0.99005E-01 rms(prec ) = 0.11666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 2.2465 1.3296 1.0912 1.0912 0.9064 0.3793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20072.88157929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07733470 PAW double counting = 18999.15804518 -18854.85010577 entropy T*S EENTRO = 0.03902230 eigenvalues EBANDS = -2217.71165882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51896974 eV energy without entropy = -383.55799204 energy(sigma->0) = -383.53197717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2729806E-01 (-0.2229419E-01) number of electron 184.0000050 magnetization augmentation part 6.1587815 magnetization Broyden mixing: rms(total) = 0.89604E-01 rms(broyden)= 0.89339E-01 rms(prec ) = 0.10308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 2.0930 1.8429 1.0618 1.0618 0.7401 0.7401 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20087.41423092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30100013 PAW double counting = 18981.12163448 -18836.75598637 entropy T*S EENTRO = 0.04550355 eigenvalues EBANDS = -2203.43956450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49167168 eV energy without entropy = -383.53717523 energy(sigma->0) = -383.50683953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1556694E-01 (-0.1727818E-01) number of electron 184.0000050 magnetization augmentation part 6.1537714 magnetization Broyden mixing: rms(total) = 0.67663E-01 rms(broyden)= 0.67380E-01 rms(prec ) = 0.80455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1068 2.1354 2.1354 1.0980 1.0980 0.7475 0.7475 0.4463 0.4463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20097.18651151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48311636 PAW double counting = 18973.21092776 -18828.82274817 entropy T*S EENTRO = 0.04550533 eigenvalues EBANDS = -2193.85636647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47610474 eV energy without entropy = -383.52161007 energy(sigma->0) = -383.49127318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1226251E-01 (-0.2257700E-02) number of electron 184.0000050 magnetization augmentation part 6.1521760 magnetization Broyden mixing: rms(total) = 0.32768E-01 rms(broyden)= 0.32560E-01 rms(prec ) = 0.43601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 2.6217 2.6217 1.1021 1.1021 0.9003 0.9003 0.8681 0.3991 0.3991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20109.41990287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68724955 PAW double counting = 18966.93762659 -18822.52215440 entropy T*S EENTRO = 0.04356951 eigenvalues EBANDS = -2181.84020257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46384223 eV energy without entropy = -383.50741174 energy(sigma->0) = -383.47836540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2485781E-02 (-0.1252426E-02) number of electron 184.0000050 magnetization augmentation part 6.1500182 magnetization Broyden mixing: rms(total) = 0.18696E-01 rms(broyden)= 0.18659E-01 rms(prec ) = 0.26260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2271 2.9930 2.5876 1.1456 1.1456 1.0939 0.9348 0.9348 0.6112 0.4122 0.4122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20128.00428373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95777974 PAW double counting = 18943.17073776 -18798.71848698 entropy T*S EENTRO = 0.04471068 eigenvalues EBANDS = -2163.56178588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46135645 eV energy without entropy = -383.50606712 energy(sigma->0) = -383.47626000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6465846E-02 (-0.6315652E-03) number of electron 184.0000050 magnetization augmentation part 6.1484187 magnetization Broyden mixing: rms(total) = 0.19309E-01 rms(broyden)= 0.19295E-01 rms(prec ) = 0.24432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2528 3.4835 2.5396 1.2240 1.2240 0.9951 0.9951 0.9329 0.7887 0.7887 0.4045 0.4045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20136.35846264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04650409 PAW double counting = 18927.84999852 -18783.39106433 entropy T*S EENTRO = 0.04673461 eigenvalues EBANDS = -2155.31150449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46782229 eV energy without entropy = -383.51455690 energy(sigma->0) = -383.48340049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8428931E-02 (-0.2841788E-03) number of electron 184.0000050 magnetization augmentation part 6.1480662 magnetization Broyden mixing: rms(total) = 0.16638E-01 rms(broyden)= 0.16575E-01 rms(prec ) = 0.20227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2532 3.7554 2.5102 1.2586 1.2586 1.2305 1.0237 1.0237 0.7611 0.7611 0.6390 0.4081 0.4081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20143.80421217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09713535 PAW double counting = 18909.97158825 -18765.50426380 entropy T*S EENTRO = 0.04924938 eigenvalues EBANDS = -2147.93572020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47625122 eV energy without entropy = -383.52550060 energy(sigma->0) = -383.49266768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6711883E-02 (-0.2616701E-03) number of electron 184.0000050 magnetization augmentation part 6.1474970 magnetization Broyden mixing: rms(total) = 0.13266E-01 rms(broyden)= 0.13242E-01 rms(prec ) = 0.16099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 3.8016 2.5340 1.4557 1.4557 1.0556 1.0556 0.9883 0.9883 0.8382 0.8382 0.6121 0.4073 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20148.06572798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12573449 PAW double counting = 18907.13935660 -18762.67238028 entropy T*S EENTRO = 0.05086877 eigenvalues EBANDS = -2143.71078668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48296311 eV energy without entropy = -383.53383188 energy(sigma->0) = -383.49991936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6826189E-02 (-0.2953070E-03) number of electron 184.0000050 magnetization augmentation part 6.1478923 magnetization Broyden mixing: rms(total) = 0.12566E-01 rms(broyden)= 0.12544E-01 rms(prec ) = 0.14396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2553 4.0686 2.5304 1.9683 1.1955 1.0266 1.0266 1.0181 1.0181 0.8166 0.8166 0.6368 0.6368 0.4078 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20150.36801950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12575674 PAW double counting = 18909.52962033 -18765.06298872 entropy T*S EENTRO = 0.04980056 eigenvalues EBANDS = -2141.41393067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48978929 eV energy without entropy = -383.53958986 energy(sigma->0) = -383.50638948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3650334E-02 (-0.1046854E-03) number of electron 184.0000050 magnetization augmentation part 6.1478279 magnetization Broyden mixing: rms(total) = 0.10269E-01 rms(broyden)= 0.10260E-01 rms(prec ) = 0.11531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2896 4.5509 2.5148 2.2809 0.9969 0.9969 1.1301 1.0845 1.0845 0.8758 0.8758 0.8146 0.8146 0.4076 0.4076 0.5092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20152.52840492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13807327 PAW double counting = 18909.55625230 -18765.08938365 entropy T*S EENTRO = 0.04987921 eigenvalues EBANDS = -2139.26982780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49343963 eV energy without entropy = -383.54331884 energy(sigma->0) = -383.51006603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3160527E-02 (-0.8886387E-04) number of electron 184.0000050 magnetization augmentation part 6.1477643 magnetization Broyden mixing: rms(total) = 0.99142E-02 rms(broyden)= 0.98955E-02 rms(prec ) = 0.11431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3544 5.2209 2.7999 2.3835 1.3298 1.2143 1.2143 1.0741 1.0741 0.8150 0.8150 0.7972 0.7972 0.4077 0.4077 0.6598 0.6598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20154.36362800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14847577 PAW double counting = 18909.15298615 -18764.68571385 entropy T*S EENTRO = 0.05042942 eigenvalues EBANDS = -2137.44912161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49660016 eV energy without entropy = -383.54702958 energy(sigma->0) = -383.51340996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5793957E-02 (-0.1107834E-03) number of electron 184.0000050 magnetization augmentation part 6.1474222 magnetization Broyden mixing: rms(total) = 0.61921E-02 rms(broyden)= 0.61585E-02 rms(prec ) = 0.70531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 5.8165 2.7939 2.4020 1.3384 1.3384 1.3909 0.8929 0.8929 0.9833 0.9833 0.9151 0.9151 0.4077 0.4077 0.6055 0.6124 0.6124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20156.06671414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14793951 PAW double counting = 18911.64010819 -18767.17253780 entropy T*S EENTRO = 0.04973736 eigenvalues EBANDS = -2135.75089919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50239411 eV energy without entropy = -383.55213147 energy(sigma->0) = -383.51897323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2833685E-02 (-0.1922954E-04) number of electron 184.0000050 magnetization augmentation part 6.1475004 magnetization Broyden mixing: rms(total) = 0.36839E-02 rms(broyden)= 0.36820E-02 rms(prec ) = 0.43209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4170 6.4958 3.1098 2.4235 1.2125 1.2125 1.3670 1.2032 1.2032 1.0349 1.0349 0.8084 0.8084 0.8088 0.6727 0.6727 0.6231 0.4077 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20156.79443210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14669501 PAW double counting = 18912.33884996 -18767.87033189 entropy T*S EENTRO = 0.04988365 eigenvalues EBANDS = -2135.02586439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50522780 eV energy without entropy = -383.55511145 energy(sigma->0) = -383.52185568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3220589E-02 (-0.1592070E-04) number of electron 184.0000050 magnetization augmentation part 6.1474468 magnetization Broyden mixing: rms(total) = 0.27542E-02 rms(broyden)= 0.27491E-02 rms(prec ) = 0.31297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4581 6.7685 3.1557 2.3202 2.3202 1.4059 1.4059 0.8457 0.8457 1.2456 1.0751 1.0751 0.9017 0.9017 0.4077 0.4077 0.7629 0.6135 0.6223 0.6223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20157.50128002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14438005 PAW double counting = 18914.41429955 -18769.94534952 entropy T*S EENTRO = 0.04988241 eigenvalues EBANDS = -2134.32035281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50844839 eV energy without entropy = -383.55833080 energy(sigma->0) = -383.52507586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2363420E-02 (-0.3090732E-04) number of electron 184.0000050 magnetization augmentation part 6.1476731 magnetization Broyden mixing: rms(total) = 0.44173E-02 rms(broyden)= 0.44035E-02 rms(prec ) = 0.49083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 7.3967 3.4501 2.3250 2.3250 1.2945 1.2945 1.4023 0.8454 0.8454 0.9383 0.9383 1.0501 1.0501 0.6970 0.6970 0.4077 0.4077 0.6856 0.6856 0.6075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20157.71829256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14001048 PAW double counting = 18915.05748250 -18770.58738476 entropy T*S EENTRO = 0.05024566 eigenvalues EBANDS = -2134.10284509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51081181 eV energy without entropy = -383.56105747 energy(sigma->0) = -383.52756036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7785225E-03 (-0.5036297E-05) number of electron 184.0000050 magnetization augmentation part 6.1475280 magnetization Broyden mixing: rms(total) = 0.24028E-02 rms(broyden)= 0.23990E-02 rms(prec ) = 0.26368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 7.6795 3.6987 2.4183 2.4183 1.3334 1.3334 1.4620 0.8178 0.8178 1.0380 1.0380 1.0504 1.0504 0.8354 0.8354 0.4077 0.4077 0.6476 0.6476 0.7089 0.6316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20157.89660812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13888077 PAW double counting = 18914.93813491 -18770.46818903 entropy T*S EENTRO = 0.05019158 eigenvalues EBANDS = -2133.92397239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51159033 eV energy without entropy = -383.56178191 energy(sigma->0) = -383.52832086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7417918E-03 (-0.7189992E-05) number of electron 184.0000050 magnetization augmentation part 6.1473827 magnetization Broyden mixing: rms(total) = 0.76687E-03 rms(broyden)= 0.75501E-03 rms(prec ) = 0.90759E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 7.6828 4.3610 2.4585 2.4585 1.6099 1.3824 1.3824 1.1432 1.1432 1.0516 1.0516 0.8220 0.8220 0.8663 0.8663 0.4077 0.4077 0.7233 0.7233 0.6188 0.6474 0.6474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20157.96110165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13763680 PAW double counting = 18915.08097052 -18770.61127739 entropy T*S EENTRO = 0.05001420 eigenvalues EBANDS = -2133.85854656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51233212 eV energy without entropy = -383.56234633 energy(sigma->0) = -383.52900352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.4968675E-03 (-0.2280125E-05) number of electron 184.0000050 magnetization augmentation part 6.1473558 magnetization Broyden mixing: rms(total) = 0.72308E-03 rms(broyden)= 0.72163E-03 rms(prec ) = 0.82204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 8.0510 4.5208 2.4855 2.4855 1.5842 1.5842 1.3160 1.3160 1.1223 1.1223 0.8157 0.8157 0.8805 0.8805 0.9721 0.9721 0.4077 0.4077 0.6480 0.6480 0.6199 0.7014 0.7014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20157.98911206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13687420 PAW double counting = 18915.48061332 -18771.01120306 entropy T*S EENTRO = 0.04999513 eigenvalues EBANDS = -2133.82996848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51282899 eV energy without entropy = -383.56282412 energy(sigma->0) = -383.52949403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1989692E-03 (-0.5470769E-06) number of electron 184.0000050 magnetization augmentation part 6.1473498 magnetization Broyden mixing: rms(total) = 0.62417E-03 rms(broyden)= 0.62336E-03 rms(prec ) = 0.70384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5678 8.1868 4.9711 2.5668 2.5668 1.9353 1.9353 1.3616 1.3616 0.8225 0.8225 1.0398 1.0398 1.0242 1.0242 0.9051 0.9051 0.9128 0.4077 0.4077 0.7547 0.7547 0.6205 0.6508 0.6508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20158.03116446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13670056 PAW double counting = 18915.04182124 -18770.57243946 entropy T*S EENTRO = 0.05000179 eigenvalues EBANDS = -2133.78791960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51302796 eV energy without entropy = -383.56302974 energy(sigma->0) = -383.52969522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2095366E-03 (-0.1312748E-05) number of electron 184.0000050 magnetization augmentation part 6.1473971 magnetization Broyden mixing: rms(total) = 0.39154E-03 rms(broyden)= 0.38950E-03 rms(prec ) = 0.43785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5916 8.3238 5.4216 2.6390 2.4313 2.1406 2.1406 1.3485 1.3485 1.1583 1.1583 0.8219 0.8219 1.0871 1.0871 0.9018 0.9018 0.9289 0.9289 0.4077 0.4077 0.7340 0.7340 0.6193 0.6492 0.6492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20158.05673005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13641025 PAW double counting = 18914.57113923 -18770.10174434 entropy T*S EENTRO = 0.05005321 eigenvalues EBANDS = -2133.76233776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51323750 eV energy without entropy = -383.56329070 energy(sigma->0) = -383.52992190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6643639E-04 (-0.3303366E-06) number of electron 184.0000050 magnetization augmentation part 6.1473811 magnetization Broyden mixing: rms(total) = 0.21698E-03 rms(broyden)= 0.21687E-03 rms(prec ) = 0.24742E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 8.4167 5.6853 2.8673 2.5736 2.2582 2.2582 1.3668 1.3668 1.2970 1.2970 0.8225 0.8225 1.0576 1.0576 0.9102 0.9102 0.9425 0.9425 0.4077 0.4077 0.8498 0.6500 0.6500 0.6197 0.7222 0.7222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20158.06707875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13652050 PAW double counting = 18914.79832132 -18770.32897748 entropy T*S EENTRO = 0.05003957 eigenvalues EBANDS = -2133.75210105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51330393 eV energy without entropy = -383.56334350 energy(sigma->0) = -383.52998379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4624524E-04 (-0.2138968E-06) number of electron 184.0000050 magnetization augmentation part 6.1473740 magnetization Broyden mixing: rms(total) = 0.15257E-03 rms(broyden)= 0.15232E-03 rms(prec ) = 0.17310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6291 8.6479 5.9441 3.1972 2.5388 2.2596 2.2596 1.3658 1.3658 1.3469 1.3469 1.1082 1.1082 0.8225 0.8225 0.9080 0.9080 0.4077 0.4077 0.9840 0.9840 0.9317 0.9317 0.6497 0.6497 0.6196 0.7347 0.7347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20158.07384360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13647978 PAW double counting = 18914.79393045 -18770.32456406 entropy T*S EENTRO = 0.05003076 eigenvalues EBANDS = -2133.74535548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51335018 eV energy without entropy = -383.56338093 energy(sigma->0) = -383.53002710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2472925E-04 (-0.9103943E-07) number of electron 184.0000050 magnetization augmentation part 6.1473779 magnetization Broyden mixing: rms(total) = 0.96318E-04 rms(broyden)= 0.95868E-04 rms(prec ) = 0.10917E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6362 8.7425 6.1254 3.4771 2.5560 1.9071 1.9071 1.8064 1.8064 1.3803 1.3803 0.8226 0.8226 1.1118 1.1118 0.9019 0.9019 0.4077 0.4077 1.0428 1.0428 0.9066 0.9066 0.9567 0.6498 0.6498 0.6195 0.7316 0.7316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20158.08216818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13643532 PAW double counting = 18914.69736360 -18770.22798598 entropy T*S EENTRO = 0.05002786 eigenvalues EBANDS = -2133.73701949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51337491 eV energy without entropy = -383.56340276 energy(sigma->0) = -383.53005086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1372167E-04 (-0.6574616E-07) number of electron 184.0000050 magnetization augmentation part 6.1473916 magnetization Broyden mixing: rms(total) = 0.67436E-04 rms(broyden)= 0.67308E-04 rms(prec ) = 0.77521E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6662 8.7399 6.3561 3.8115 2.5159 2.4098 2.4098 2.2098 1.3851 1.3851 1.1456 1.1456 1.1986 1.1986 0.8226 0.8226 1.0046 1.0046 0.9041 0.9041 0.9502 0.9502 0.4077 0.4077 0.8423 0.6499 0.6499 0.7342 0.7342 0.6196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20158.08585722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13639514 PAW double counting = 18914.61360942 -18770.14421163 entropy T*S EENTRO = 0.05003109 eigenvalues EBANDS = -2133.73332738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51338863 eV energy without entropy = -383.56341972 energy(sigma->0) = -383.53006566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1208027E-04 (-0.4467813E-07) number of electron 184.0000050 magnetization augmentation part 6.1473905 magnetization Broyden mixing: rms(total) = 0.54913E-04 rms(broyden)= 0.54822E-04 rms(prec ) = 0.61976E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6957 8.8209 6.9415 4.3887 2.5742 2.5742 2.0982 2.0982 1.4251 1.4251 1.3647 1.3647 1.2026 1.2026 0.8226 0.8226 1.1243 0.9011 0.9011 0.9568 0.9568 0.4077 0.4077 0.9223 0.9223 0.8591 0.6499 0.6499 0.7335 0.7335 0.6196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20158.08954165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13649522 PAW double counting = 18914.66285832 -18770.19346911 entropy T*S EENTRO = 0.05003559 eigenvalues EBANDS = -2133.72975104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51340071 eV energy without entropy = -383.56343630 energy(sigma->0) = -383.53007924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4751322E-05 (-0.2762022E-07) number of electron 184.0000050 magnetization augmentation part 6.1473905 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.40826636 -Hartree energ DENC = -20158.09233553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13655481 PAW double counting = 18914.72771171 -18770.25833983 entropy T*S EENTRO = 0.05003264 eigenvalues EBANDS = -2133.72700121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51340546 eV energy without entropy = -383.56343810 energy(sigma->0) = -383.53008301 -------------------------------------------------------------------------------------------------------- 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 -57.5914 2 -57.4335 3 -57.9703 4 -57.6503 5 -57.5626 6 -58.0252 7 -93.0761 8 -93.5277 9 -93.0616 10 -92.7962 11 -92.7838 12 -93.1715 13 -93.5774 14 -93.1385 15 -92.8343 16 -92.8009 17 -79.3776 18 -79.7215 19 -80.4348 20 -80.2501 21 -79.4957 22 -79.8105 23 -80.5029 24 -80.2960 25 -71.9852 26 -72.2388 27 -72.2555 28 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10.95952 10.21525 10.06944 -0.36772 1.46720 -0.06347 Kinetic 2745.84727 2742.05252 2721.25474 -7.79764 20.66831 3.22498 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3186511 -11.1230831 -11.3371331 0.1749086 -0.0540540 0.0193029 in kB -2.0149429 -1.9801279 -2.0182331 0.0311372 -0.0096227 0.0034363 external PRESSURE = -2.0044346 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES 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0.584E+02 0.318E+02 0.185E-03 0.183E-02 -.370E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07542 10.58338 4.58509 -0.007768 0.006795 0.003025 7.63439 7.98012 3.85218 -0.002625 0.008266 -0.000193 3.72844 9.15933 3.10382 -0.003019 0.004918 0.000403 19.73048 12.73270 7.60550 0.000302 -0.004155 -0.006701 16.83270 11.57877 7.62189 -0.004137 -0.002688 0.012595 18.23220 15.47444 7.60320 0.003382 0.010676 0.001053 7.69366 9.84408 3.95733 -0.016285 -0.004258 0.002495 4.67424 10.75389 3.37054 0.001822 -0.005801 -0.011371 10.43695 10.82763 5.09832 0.002392 0.015644 -0.006575 13.11279 9.53900 5.11037 0.003241 -0.006568 0.001815 10.86776 8.48576 6.96484 0.007017 -0.005997 -0.002699 18.54571 11.45588 6.88647 -0.003238 0.012301 0.000033 19.65944 14.46542 6.93247 0.015221 0.005545 -0.001362 19.45508 8.40355 6.83217 0.002540 0.005805 0.004648 17.50829 6.37573 5.77629 -0.008949 -0.002711 0.007260 17.35539 7.29380 8.70180 0.001150 -0.002120 -0.017505 8.07237 10.50836 2.49124 -0.010540 -0.006731 -0.005710 8.89197 10.24943 5.02262 0.015644 -0.007009 -0.004351 5.40935 11.26974 1.95598 0.000729 -0.003650 -0.004746 3.61388 11.97725 3.77297 -0.001246 -0.007466 0.011895 18.47773 11.62146 5.24178 0.003881 -0.006465 0.002074 19.13627 9.96070 7.25053 0.013378 -0.004428 0.007102 19.52983 14.25078 5.27571 0.019737 -0.005238 -0.004888 21.08885 15.29256 7.16763 -0.023453 0.004351 -0.001931 11.47934 9.56949 5.72285 0.008516 0.005464 -0.001274 9.99437 9.24244 8.24594 0.001363 -0.002442 0.002703 13.77195 11.13369 5.20316 0.005454 -0.009225 -0.011897 18.09499 7.35962 7.10389 -0.004040 0.001933 0.010301 18.41119 7.66879 10.00572 -0.003008 0.003841 0.006068 18.55983 5.12179 5.21737 -0.002420 -0.005463 0.004728 5.72686 10.01153 5.46270 0.002296 0.000252 -0.009361 6.30983 11.60016 4.94813 0.005855 0.000107 -0.006377 7.30489 10.90808 2.03012 0.005316 0.001346 -0.003948 7.47972 7.52145 4.84050 0.000667 -0.005522 -0.007362 8.58617 7.60068 3.45021 -0.000480 -0.009174 0.004617 6.83111 7.63820 3.18149 0.002461 0.001927 0.006733 2.93277 9.28255 2.35310 -0.001021 0.004706 -0.000824 3.26246 8.80403 4.03638 -0.002769 0.001821 0.003207 4.40067 8.36336 2.74943 0.000162 -0.002096 0.000455 4.85502 11.73198 1.30737 0.000519 -0.002076 0.006981 2.76257 11.72970 4.16459 0.004893 -0.001690 0.000750 10.92891 11.22740 3.74930 -0.004265 -0.002376 0.016145 10.40302 12.00535 6.01469 0.000746 -0.011591 -0.008825 13.83309 8.49041 5.89961 -0.006424 0.003077 -0.008011 13.17579 9.19249 3.65809 -0.000889 -0.000046 0.008266 9.92320 7.50237 6.36097 0.003483 0.003346 0.000375 12.05178 7.80107 7.55461 0.000543 -0.001548 -0.002744 9.04568 9.57163 8.08194 -0.002187 0.001016 0.001426 10.47509 9.84972 8.90643 -0.011822 -0.002243 -0.007388 14.45770 11.43196 4.51223 -0.008396 -0.002290 0.018612 13.94645 11.57615 6.10260 0.010774 0.006240 -0.001222 19.60629 12.76350 8.70163 0.004189 0.000873 0.002087 20.75230 12.35619 7.41859 -0.001834 0.011469 0.000995 18.84671 12.46871 4.91474 0.001552 0.005925 -0.005015 16.83813 11.37927 8.70409 -0.009218 0.004203 0.000663 16.17028 10.83986 7.14524 -0.001110 0.001465 0.004498 16.40008 12.57825 7.45964 -0.004063 -0.005208 0.001583 18.20983 16.48322 7.16263 -0.001581 -0.001381 -0.001010 18.29415 15.58494 8.69716 -0.001438 0.001581 0.004773 17.27035 14.99109 7.37519 -0.002975 0.002117 0.001271 19.77139 14.99828 4.70641 0.004684 0.003736 -0.004548 21.09872 15.99357 7.83687 0.000080 0.000230 -0.002309 19.80146 8.30222 5.38120 0.000206 0.000445 -0.001136 20.63039 7.99583 7.65393 0.005826 -0.001627 0.006561 16.25521 5.73499 6.26965 0.003908 0.007240 -0.003789 17.26362 7.23270 4.58263 -0.000921 0.000962 -0.001793 16.23972 8.28160 8.79418 -0.007642 -0.001985 0.002747 16.83871 5.90577 8.87708 0.001901 -0.010737 0.000058 18.60877 8.64062 10.23018 -0.001692 -0.000658 -0.003217 19.22160 7.08661 10.20207 0.005613 -0.000745 0.004359 19.29842 5.34277 4.55367 -0.001749 0.002838 -0.007813 18.84652 4.36622 5.83614 -0.008238 0.002948 -0.007468 ----------------------------------------------------------------------------------- total drift: -0.002638 -0.010401 -0.010518 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5134054594 eV energy without entropy= -383.5634380975 energy(sigma->0) = -383.53008301 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.212 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 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 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 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 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.89 total amount of memory used by VASP MPI-rank0 563001. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 721.134 User time (sec): 647.376 System time (sec): 73.758 Elapsed time (sec): 723.388 Maximum memory used (kb): 1305000. Average memory used (kb): N/A Minor page faults: 401383 Major page faults: 0 Voluntary context switches: 12659