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 10:47:41 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 0.305- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.398 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 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.257 0.491 0.263- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.156 0.537 0.224- 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 1.72 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 0.460- 22 1.65 21 1.65 5 1.87 4 1.89 13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87 14 0.649 0.421 0.457- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.583 0.320 0.385- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.523 0.164- 33 0.98 7 1.65 18 0.297 0.512 0.333- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.598 0.254- 41 0.97 8 1.67 21 0.616 0.581 0.351- 54 0.98 12 1.65 22 0.639 0.499 0.485- 14 1.65 12 1.65 23 0.653 0.712 0.351- 61 0.97 13 1.67 24 0.703 0.767 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.461 0.550- 49 1.02 48 1.02 11 1.73 27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.72 28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76 29 0.613 0.383 0.668- 69 1.02 70 1.02 16 1.72 30 0.618 0.257 0.347- 72 1.01 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.328- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.227 0.381 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 0.418 0.184- 3 1.10 40 0.161 0.587 0.087- 19 0.97 41 0.092 0.585 0.278- 20 0.97 42 0.365 0.562 0.250- 9 1.49 43 0.346 0.600 0.401- 9 1.49 44 0.461 0.423 0.393- 10 1.50 45 0.439 0.460 0.245- 10 1.49 46 0.331 0.375 0.423- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.477 0.538- 26 1.02 49 0.348 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.01 51 0.466 0.579 0.407- 27 1.02 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.11 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.541 0.478- 5 1.10 57 0.546 0.628 0.497- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.579- 6 1.10 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.801 0.524- 24 0.97 63 0.660 0.416 0.360- 14 1.50 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.412 0.587- 16 1.49 68 0.562 0.294 0.591- 16 1.49 69 0.620 0.432 0.681- 29 1.02 70 0.641 0.355 0.681- 29 1.02 71 0.642 0.267 0.302- 30 1.02 72 0.627 0.218 0.387- 30 1.01 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) 0.202840320 0.529181680 0.304756230 0.254165350 0.398202970 0.257130730 0.124045690 0.458146630 0.207084630 0.657768800 0.637690900 0.507200510 0.561007150 0.578732800 0.509124050 0.607580120 0.774349010 0.505870740 0.256573970 0.491389130 0.263109350 0.155936710 0.537456830 0.224447180 0.348153420 0.541199440 0.339795480 0.437409760 0.476706160 0.341195900 0.362483210 0.424340440 0.464050270 0.618342730 0.573162620 0.460309360 0.655429830 0.724163500 0.461599990 0.648734540 0.420736410 0.456648210 0.583486330 0.319665190 0.385036480 0.578429740 0.363842520 0.580179660 0.268718920 0.523071460 0.164235270 0.296953790 0.511633450 0.333006000 0.179961040 0.563153450 0.129553940 0.120856230 0.598422760 0.253635750 0.615934670 0.580868500 0.350644990 0.638704280 0.498798900 0.484890730 0.652791730 0.712225270 0.351221550 0.702585830 0.766889460 0.477295380 0.383056470 0.479009660 0.382140800 0.332861090 0.461382310 0.549592430 0.459992430 0.555869960 0.347422250 0.603229990 0.368618200 0.473866590 0.613306390 0.383432080 0.667651110 0.618011140 0.256685120 0.347482180 0.191055720 0.501274610 0.363707190 0.210747900 0.580138150 0.328365000 0.243563370 0.545039970 0.134684720 0.248858410 0.375163690 0.322928450 0.285832310 0.378916130 0.230410730 0.227363180 0.381381680 0.212250380 0.097670000 0.464901580 0.156940280 0.108259300 0.440886420 0.269210950 0.145996670 0.417801590 0.183522940 0.161426230 0.587017600 0.087243580 0.092362480 0.585330620 0.278180940 0.364858110 0.561888890 0.250484140 0.346356520 0.599969070 0.400881150 0.461015660 0.423456310 0.392877220 0.439156700 0.459676680 0.244504140 0.331163970 0.375091340 0.423061050 0.401985500 0.389778400 0.503328250 0.301158040 0.477385740 0.537583320 0.348360760 0.492716650 0.593086520 0.482412110 0.571199710 0.301228090 0.465810440 0.578640880 0.407130460 0.654064570 0.639264580 0.580355340 0.691843520 0.619280340 0.493772100 0.628386840 0.622937220 0.328072400 0.560629170 0.569498340 0.581455990 0.539086520 0.541353990 0.477737880 0.546256820 0.628385780 0.497319640 0.606676520 0.824969220 0.477182410 0.610158170 0.779712860 0.578768250 0.575334240 0.750368330 0.491941280 0.659963360 0.749975810 0.313156120 0.702916440 0.800749150 0.523640130 0.660284500 0.415637430 0.359912120 0.687856400 0.399666650 0.511467490 0.541525700 0.288188470 0.418273950 0.575367790 0.362470030 0.305588230 0.540593660 0.412022930 0.586881860 0.562148020 0.293896090 0.591339660 0.619790360 0.432279890 0.681089900 0.640604280 0.354773920 0.680779420 0.642270150 0.267260010 0.302157480 0.627155830 0.217929630 0.387129420 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) 0.20284032 0.52918168 0.30475623 0.25416535 0.39820297 0.25713073 0.12404569 0.45814663 0.20708463 0.65776880 0.63769090 0.50720051 0.56100715 0.57873280 0.50912405 0.60758012 0.77434901 0.50587074 0.25657397 0.49138913 0.26310935 0.15593671 0.53745683 0.22444718 0.34815342 0.54119944 0.33979548 0.43740976 0.47670616 0.34119590 0.36248321 0.42434044 0.46405027 0.61834273 0.57316262 0.46030936 0.65542983 0.72416350 0.46159999 0.64873454 0.42073641 0.45664821 0.58348633 0.31966519 0.38503648 0.57842974 0.36384252 0.58017966 0.26871892 0.52307146 0.16423527 0.29695379 0.51163345 0.33300600 0.17996104 0.56315345 0.12955394 0.12085623 0.59842276 0.25363575 0.61593467 0.58086850 0.35064499 0.63870428 0.49879890 0.48489073 0.65279173 0.71222527 0.35122155 0.70258583 0.76688946 0.47729538 0.38305647 0.47900966 0.38214080 0.33286109 0.46138231 0.54959243 0.45999243 0.55586996 0.34742225 0.60322999 0.36861820 0.47386659 0.61330639 0.38343208 0.66765111 0.61801114 0.25668512 0.34748218 0.19105572 0.50127461 0.36370719 0.21074790 0.58013815 0.32836500 0.24356337 0.54503997 0.13468472 0.24885841 0.37516369 0.32292845 0.28583231 0.37891613 0.23041073 0.22736318 0.38138168 0.21225038 0.09767000 0.46490158 0.15694028 0.10825930 0.44088642 0.26921095 0.14599667 0.41780159 0.18352294 0.16142623 0.58701760 0.08724358 0.09236248 0.58533062 0.27818094 0.36485811 0.56188889 0.25048414 0.34635652 0.59996907 0.40088115 0.46101566 0.42345631 0.39287722 0.43915670 0.45967668 0.24450414 0.33116397 0.37509134 0.42306105 0.40198550 0.38977840 0.50332825 0.30115804 0.47738574 0.53758332 0.34836076 0.49271665 0.59308652 0.48241211 0.57119971 0.30122809 0.46581044 0.57864088 0.40713046 0.65406457 0.63926458 0.58035534 0.69184352 0.61928034 0.49377210 0.62838684 0.62293722 0.32807240 0.56062917 0.56949834 0.58145599 0.53908652 0.54135399 0.47773788 0.54625682 0.62838578 0.49731964 0.60667652 0.82496922 0.47718241 0.61015817 0.77971286 0.57876825 0.57533424 0.75036833 0.49194128 0.65996336 0.74997581 0.31315612 0.70291644 0.80074915 0.52364013 0.66028450 0.41563743 0.35991212 0.68785640 0.39966665 0.51146749 0.54152570 0.28818847 0.41827395 0.57536779 0.36247003 0.30558823 0.54059366 0.41202293 0.58688186 0.56214802 0.29389609 0.59133966 0.61979036 0.43227989 0.68108990 0.64060428 0.35477392 0.68077942 0.64227015 0.26726001 0.30215748 0.62715583 0.21792963 0.38712942 position of ions in cartesian coordinates (Angst): 6.08520960 10.58363360 4.57134345 7.62496050 7.96405940 3.85696095 3.72137070 9.16293260 3.10626945 19.73306400 12.75381800 7.60800765 16.83021450 11.57465600 7.63686075 18.22740360 15.48698020 7.58806110 7.69721910 9.82778260 3.94664025 4.67810130 10.74913660 3.36670770 10.44460260 10.82398880 5.09693220 13.12229280 9.53412320 5.11793850 10.87449630 8.48680880 6.96075405 18.55028190 11.46325240 6.90464040 19.66289490 14.48327000 6.92399985 19.46203620 8.41472820 6.84972315 17.50458990 6.39330380 5.77554720 17.35289220 7.27685040 8.70269490 8.06156760 10.46142920 2.46352905 8.90861370 10.23266900 4.99509000 5.39883120 11.26306900 1.94330910 3.62568690 11.96845520 3.80453625 18.47804010 11.61737000 5.25967485 19.16112840 9.97597800 7.27336095 19.58375190 14.24450540 5.26832325 21.07757490 15.33778920 7.15943070 11.49169410 9.58019320 5.73211200 9.98583270 9.22764620 8.24388645 13.79977290 11.11739920 5.21133375 18.09689970 7.37236400 7.10799885 18.39919170 7.66864160 10.01476665 18.54033420 5.13370240 5.21223270 5.73167160 10.02549220 5.45560785 6.32243700 11.60276300 4.92547500 7.30690110 10.90079940 2.02027080 7.46575230 7.50327380 4.84392675 8.57496930 7.57832260 3.45616095 6.82089540 7.62763360 3.18375570 2.93010000 9.29803160 2.35410420 3.24777900 8.81772840 4.03816425 4.37990010 8.35603180 2.75284410 4.84278690 11.74035200 1.30865370 2.77087440 11.70661240 4.17271410 10.94574330 11.23777780 3.75726210 10.39069560 11.99938140 6.01321725 13.83046980 8.46912620 5.89315830 13.17470100 9.19353360 3.66756210 9.93491910 7.50182680 6.34591575 12.05956500 7.79556800 7.54992375 9.03474120 9.54771480 8.06374980 10.45082280 9.85433300 8.89629780 14.47236330 11.42399420 4.51842135 13.97431320 11.57281760 6.10695690 19.62193710 12.78529160 8.70533010 20.75530560 12.38560680 7.40658150 18.85160520 12.45874440 4.92108600 16.81887510 11.38996680 8.72183985 16.17259560 10.82707980 7.16606820 16.38770460 12.56771560 7.45979460 18.20029560 16.49938440 7.15773615 18.30474510 15.59425720 8.68152375 17.26002720 15.00736660 7.37911920 19.79890080 14.99951620 4.69734180 21.08749320 16.01498300 7.85460195 19.80853500 8.31274860 5.39868180 20.63569200 7.99333300 7.67201235 16.24577100 5.76376940 6.27410925 17.26103370 7.24940060 4.58382345 16.21780980 8.24045860 8.80322790 16.86444060 5.87792180 8.87009490 18.59371080 8.64559780 10.21634850 19.21812840 7.09547840 10.21169130 19.26810450 5.34520020 4.53236220 18.81467490 4.35859260 5.80694130 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2384 Maximum index for augmentation-charges 1423 (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) : 0.1447509E+04 (-0.4419122E+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 = 13782.88226996 -Hartree energ DENC = -19301.52165548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70344541 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01911712 eigenvalues EBANDS = -1103.42438358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.50874562 eV energy without entropy = 1447.48962850 energy(sigma->0) = 1447.50237325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223530E+04 (-0.1146476E+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 = 13782.88226996 -Hartree energ DENC = -19301.52165548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70344541 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02903732 eigenvalues EBANDS = -2326.96464337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 223.97840603 eV energy without entropy = 223.94936871 energy(sigma->0) = 223.96872692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871846E+03 (-0.5838216E+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 = 13782.88226996 -Hartree energ DENC = -19301.52165548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70344541 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02985360 eigenvalues EBANDS = -2914.15004077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.20617510 eV energy without entropy = -363.23602869 energy(sigma->0) = -363.21612629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7031377E+02 (-0.7004210E+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 = 13782.88226996 -Hartree energ DENC = -19301.52165548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70344541 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03893103 eigenvalues EBANDS = -2984.47288325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51994013 eV energy without entropy = -433.55887117 energy(sigma->0) = -433.53291715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572734E+01 (-0.1570250E+01) number of electron 184.0000024 magnetization augmentation part 8.2882854 magnetization Broyden mixing: rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01 rms(prec ) = 0.44217E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -19301.52165548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70344541 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03909977 eigenvalues EBANDS = -2986.04578595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09267409 eV energy without entropy = -435.13177386 energy(sigma->0) = -435.10570735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599983E+02 (-0.1483390E+02) number of electron 184.0000016 magnetization augmentation part 6.3929317 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -19730.37553151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.03132536 PAW double counting = 10120.89031325 -9975.39880120 entropy T*S EENTRO = 0.04663415 eigenvalues EBANDS = -2531.41076289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09284729 eV energy without entropy = -389.13948143 energy(sigma->0) = -389.10839200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3472095E+01 (-0.1319326E+01) number of electron 184.0000014 magnetization augmentation part 6.1004364 magnetization Broyden mixing: rms(total) = 0.10405E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2880 1.2880 1.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -19872.78587999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.24707341 PAW double counting = 15012.40022061 -14867.62689853 entropy T*S EENTRO = 0.03054870 eigenvalues EBANDS = -2393.00979235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62075261 eV energy without entropy = -385.65130131 energy(sigma->0) = -385.63093551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1465841E+01 (-0.2301602E+00) number of electron 184.0000015 magnetization augmentation part 6.1971967 magnetization Broyden mixing: rms(total) = 0.43281E+00 rms(broyden)= 0.43274E+00 rms(prec ) = 0.45221E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.2714 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -19945.90795488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.23951728 PAW double counting = 17226.99753382 -17082.43510463 entropy T*S EENTRO = 0.03268872 eigenvalues EBANDS = -2322.20556732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15491146 eV energy without entropy = -384.18760018 energy(sigma->0) = -384.16580770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5500148E+00 (-0.1529377E+00) number of electron 184.0000015 magnetization augmentation part 6.1690959 magnetization Broyden mixing: rms(total) = 0.12263E+00 rms(broyden)= 0.12250E+00 rms(prec ) = 0.14111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.2975 1.0920 0.9469 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20028.38348550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43359157 PAW double counting = 18909.37822690 -18765.12453742 entropy T*S EENTRO = 0.01598446 eigenvalues EBANDS = -2243.04865224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60489668 eV energy without entropy = -383.62088115 energy(sigma->0) = -383.61022484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7729814E-01 (-0.1489992E-01) number of electron 184.0000015 magnetization augmentation part 6.1590370 magnetization Broyden mixing: rms(total) = 0.10005E+00 rms(broyden)= 0.10000E+00 rms(prec ) = 0.11732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 2.2525 1.2189 0.9397 1.0171 1.0171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20046.02934348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90691897 PAW double counting = 18980.01220329 -18835.72912126 entropy T*S EENTRO = 0.03865755 eigenvalues EBANDS = -2225.85088917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52759855 eV energy without entropy = -383.56625610 energy(sigma->0) = -383.54048440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1829590E-01 (-0.3803874E-01) number of electron 184.0000015 magnetization augmentation part 6.1596587 magnetization Broyden mixing: rms(total) = 0.73738E-01 rms(broyden)= 0.73603E-01 rms(prec ) = 0.88156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 2.2652 1.3331 0.9541 0.9541 0.8476 0.8476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20059.66424271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12263719 PAW double counting = 18967.45441307 -18823.11419420 entropy T*S EENTRO = 0.03297988 eigenvalues EBANDS = -2212.46487142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50930265 eV energy without entropy = -383.54228253 energy(sigma->0) = -383.52029594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2490210E-01 (-0.4335626E-02) number of electron 184.0000015 magnetization augmentation part 6.1563202 magnetization Broyden mixing: rms(total) = 0.68259E-01 rms(broyden)= 0.68193E-01 rms(prec ) = 0.82663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1255 2.2627 1.3165 1.0188 1.0188 0.9124 0.6746 0.6746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20069.24804862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33780062 PAW double counting = 18984.04060688 -18839.68346807 entropy T*S EENTRO = 0.04371550 eigenvalues EBANDS = -2203.09898241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48440055 eV energy without entropy = -383.52811604 energy(sigma->0) = -383.49897238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6928686E-02 (-0.8508732E-02) number of electron 184.0000015 magnetization augmentation part 6.1548281 magnetization Broyden mixing: rms(total) = 0.59093E-01 rms(broyden)= 0.58919E-01 rms(prec ) = 0.71758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1724 2.2181 2.2181 1.0865 1.0865 0.7903 0.7903 0.7516 0.4381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20074.21111089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41752322 PAW double counting = 18979.80137568 -18835.43122002 entropy T*S EENTRO = 0.04430152 eigenvalues EBANDS = -2198.22231694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47747186 eV energy without entropy = -383.52177338 energy(sigma->0) = -383.49223903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1488308E-01 (-0.3951661E-02) number of electron 184.0000015 magnetization augmentation part 6.1524337 magnetization Broyden mixing: rms(total) = 0.48554E-01 rms(broyden)= 0.48425E-01 rms(prec ) = 0.59130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 2.5276 2.5276 1.1191 1.1191 0.9783 0.6898 0.6898 0.6272 0.5188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20091.87554363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69179762 PAW double counting = 18949.64282269 -18805.22019553 entropy T*S EENTRO = 0.04733760 eigenvalues EBANDS = -2180.87278308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46258878 eV energy without entropy = -383.50992638 energy(sigma->0) = -383.47836798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1951085E-02 (-0.5434104E-02) number of electron 184.0000015 magnetization augmentation part 6.1521413 magnetization Broyden mixing: rms(total) = 0.49575E-01 rms(broyden)= 0.49381E-01 rms(prec ) = 0.57585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 2.8253 2.6062 1.1017 1.1017 1.0094 0.7581 0.7581 0.6626 0.6626 0.3479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20105.10610111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90526434 PAW double counting = 18945.71145188 -18801.26745718 entropy T*S EENTRO = 0.04907601 eigenvalues EBANDS = -2167.87684720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46063770 eV energy without entropy = -383.50971371 energy(sigma->0) = -383.47699637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7596218E-03 (-0.1634167E-02) number of electron 184.0000015 magnetization augmentation part 6.1499486 magnetization Broyden mixing: rms(total) = 0.16214E-01 rms(broyden)= 0.16004E-01 rms(prec ) = 0.23315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 3.0359 2.5519 1.1837 1.1837 0.9770 0.9770 0.7131 0.7131 0.6240 0.6240 0.3492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20112.81864271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00390311 PAW double counting = 18934.32969545 -18789.87653412 entropy T*S EENTRO = 0.05004208 eigenvalues EBANDS = -2160.27231744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45987808 eV energy without entropy = -383.50992015 energy(sigma->0) = -383.47655877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8671561E-02 (-0.5458231E-03) number of electron 184.0000015 magnetization augmentation part 6.1485101 magnetization Broyden mixing: rms(total) = 0.16123E-01 rms(broyden)= 0.16090E-01 rms(prec ) = 0.20510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 3.3371 2.5343 1.2804 1.2804 0.9868 0.9868 0.7676 0.7676 0.7587 0.6279 0.6279 0.3535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20120.18727682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06116267 PAW double counting = 18920.14953750 -18775.69128007 entropy T*S EENTRO = 0.04969740 eigenvalues EBANDS = -2152.97436586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46854964 eV energy without entropy = -383.51824703 energy(sigma->0) = -383.48511544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5972212E-02 (-0.2049148E-03) number of electron 184.0000015 magnetization augmentation part 6.1491751 magnetization Broyden mixing: rms(total) = 0.12732E-01 rms(broyden)= 0.12718E-01 rms(prec ) = 0.15947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 3.6841 2.5296 1.3868 1.3868 0.8701 0.8701 1.0710 1.0710 0.8419 0.8419 0.6199 0.6199 0.3532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20125.05890622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09246604 PAW double counting = 18910.64183621 -18766.17732753 entropy T*S EENTRO = 0.04921091 eigenvalues EBANDS = -2148.14577680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47452185 eV energy without entropy = -383.52373276 energy(sigma->0) = -383.49092549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8282152E-02 (-0.3969913E-03) number of electron 184.0000015 magnetization augmentation part 6.1484251 magnetization Broyden mixing: rms(total) = 0.20486E-01 rms(broyden)= 0.20443E-01 rms(prec ) = 0.23390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2803 4.3593 2.4909 2.0761 1.1472 1.1015 1.1015 0.9190 0.9190 0.7143 0.7384 0.7384 0.6327 0.6327 0.3540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20129.90479945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12466450 PAW double counting = 18906.65689850 -18762.19088700 entropy T*S EENTRO = 0.05029437 eigenvalues EBANDS = -2143.34295046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48280400 eV energy without entropy = -383.53309837 energy(sigma->0) = -383.49956879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5869091E-02 (-0.3174675E-03) number of electron 184.0000015 magnetization augmentation part 6.1483132 magnetization Broyden mixing: rms(total) = 0.72026E-02 rms(broyden)= 0.71307E-02 rms(prec ) = 0.86555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 4.7590 2.4361 2.3726 1.2252 1.0811 1.0811 0.9831 0.9831 0.8028 0.8028 0.6301 0.6301 0.6503 0.6503 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20133.69077502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14590276 PAW double counting = 18905.78332180 -18761.31656148 entropy T*S EENTRO = 0.04951103 eigenvalues EBANDS = -2139.58404774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48867309 eV energy without entropy = -383.53818412 energy(sigma->0) = -383.50517677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4842691E-02 (-0.7499801E-04) number of electron 184.0000015 magnetization augmentation part 6.1488305 magnetization Broyden mixing: rms(total) = 0.84651E-02 rms(broyden)= 0.84354E-02 rms(prec ) = 0.96011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 5.0910 2.3210 2.2386 2.2386 1.1428 1.1428 1.1035 0.7691 0.7691 0.8006 0.8006 0.7451 0.7451 0.6367 0.6367 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20135.27988343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14596662 PAW double counting = 18905.98596765 -18761.51814440 entropy T*S EENTRO = 0.04929983 eigenvalues EBANDS = -2138.00069761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49351578 eV energy without entropy = -383.54281561 energy(sigma->0) = -383.50994906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7532145E-02 (-0.1792876E-03) number of electron 184.0000015 magnetization augmentation part 6.1487433 magnetization Broyden mixing: rms(total) = 0.87151E-02 rms(broyden)= 0.86918E-02 rms(prec ) = 0.99194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 6.6128 2.8717 2.3661 1.3901 1.3901 1.1433 1.1433 1.0438 1.0438 0.8038 0.7388 0.7388 0.6129 0.6129 0.6586 0.6586 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20136.94693582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14376645 PAW double counting = 18911.51300031 -18767.04481720 entropy T*S EENTRO = 0.05014550 eigenvalues EBANDS = -2136.34018272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50104793 eV energy without entropy = -383.55119343 energy(sigma->0) = -383.51776310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2510916E-02 (-0.9474996E-04) number of electron 184.0000015 magnetization augmentation part 6.1484409 magnetization Broyden mixing: rms(total) = 0.35560E-02 rms(broyden)= 0.35068E-02 rms(prec ) = 0.41721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 6.7517 2.9732 2.3834 1.5369 1.5369 1.0307 1.0307 1.0251 1.0251 0.8291 0.7624 0.7624 0.6304 0.6304 0.6367 0.6367 0.3538 0.4122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.21369849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14448229 PAW double counting = 18909.55097059 -18765.08201218 entropy T*S EENTRO = 0.04943463 eigenvalues EBANDS = -2135.07671123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50355884 eV energy without entropy = -383.55299348 energy(sigma->0) = -383.52003706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1581674E-02 (-0.9975071E-05) number of electron 184.0000015 magnetization augmentation part 6.1484074 magnetization Broyden mixing: rms(total) = 0.38979E-02 rms(broyden)= 0.38925E-02 rms(prec ) = 0.44444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 6.9667 3.2033 2.4166 1.6041 1.6041 0.9466 0.9466 1.1234 1.0066 1.0066 0.7219 0.7219 0.6120 0.6120 0.7110 0.7110 0.6653 0.6653 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.34106282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14250284 PAW double counting = 18910.83172464 -18766.36319983 entropy T*S EENTRO = 0.04961020 eigenvalues EBANDS = -2134.94869109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50514052 eV energy without entropy = -383.55475072 energy(sigma->0) = -383.52167725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2149001E-02 (-0.2930106E-04) number of electron 184.0000015 magnetization augmentation part 6.1483817 magnetization Broyden mixing: rms(total) = 0.35528E-02 rms(broyden)= 0.35388E-02 rms(prec ) = 0.39838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4291 7.2279 3.5171 2.3102 2.3102 1.1712 1.1712 1.1670 1.1670 0.8979 0.8979 0.8360 0.8189 0.8189 0.7505 0.7505 0.3537 0.6246 0.6246 0.5836 0.5836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.52831830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13896243 PAW double counting = 18912.95500329 -18768.48691085 entropy T*S EENTRO = 0.04986957 eigenvalues EBANDS = -2134.75987121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50728952 eV energy without entropy = -383.55715909 energy(sigma->0) = -383.52391271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1452033E-02 (-0.6803103E-05) number of electron 184.0000015 magnetization augmentation part 6.1483644 magnetization Broyden mixing: rms(total) = 0.23712E-02 rms(broyden)= 0.23707E-02 rms(prec ) = 0.26450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 7.5888 3.9821 2.3931 2.3931 1.4122 1.4122 1.0831 1.0831 0.8589 0.8589 0.9642 0.9642 0.7288 0.7288 0.7941 0.7941 0.6103 0.6103 0.6312 0.6312 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.66237573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13543977 PAW double counting = 18913.13741475 -18768.66884887 entropy T*S EENTRO = 0.04978034 eigenvalues EBANDS = -2134.62412737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50874155 eV energy without entropy = -383.55852189 energy(sigma->0) = -383.52533500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8887789E-03 (-0.6003114E-05) number of electron 184.0000015 magnetization augmentation part 6.1483729 magnetization Broyden mixing: rms(total) = 0.93721E-03 rms(broyden)= 0.92992E-03 rms(prec ) = 0.10743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 7.9142 4.4392 2.5671 2.5671 1.5846 1.5846 1.1435 1.1435 0.9153 0.9153 0.9583 0.9583 0.9110 0.7316 0.7316 0.7988 0.7988 0.6110 0.6110 0.3537 0.6232 0.6232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.75867496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13333185 PAW double counting = 18912.89821926 -18768.42947346 entropy T*S EENTRO = 0.04964758 eigenvalues EBANDS = -2134.52665616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50963033 eV energy without entropy = -383.55927791 energy(sigma->0) = -383.52617953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5702705E-03 (-0.3257122E-05) number of electron 184.0000015 magnetization augmentation part 6.1483734 magnetization Broyden mixing: rms(total) = 0.11249E-02 rms(broyden)= 0.11211E-02 rms(prec ) = 0.12215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 8.0897 4.7858 2.6560 2.6560 1.6742 1.4738 1.2319 1.2319 0.9230 0.9230 0.9133 0.9133 0.7269 0.7269 0.9403 0.8447 0.8447 0.8014 0.6106 0.6106 0.3537 0.6216 0.6216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.83514444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13290466 PAW double counting = 18912.16469837 -18767.69580374 entropy T*S EENTRO = 0.04956579 eigenvalues EBANDS = -2134.45039680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51020060 eV energy without entropy = -383.55976639 energy(sigma->0) = -383.52672253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1647410E-03 (-0.5721209E-06) number of electron 184.0000015 magnetization augmentation part 6.1483626 magnetization Broyden mixing: rms(total) = 0.67295E-03 rms(broyden)= 0.67268E-03 rms(prec ) = 0.73599E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5546 8.3087 5.1779 2.6322 2.6322 1.7369 1.7369 1.1311 1.1311 1.1787 1.1787 0.9359 0.9359 1.0143 0.7294 0.7294 0.8570 0.8570 0.7961 0.7961 0.6110 0.6110 0.3537 0.6201 0.6201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.85337921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13284858 PAW double counting = 18912.14279480 -18767.67395706 entropy T*S EENTRO = 0.04959880 eigenvalues EBANDS = -2134.43224681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51036534 eV energy without entropy = -383.55996414 energy(sigma->0) = -383.52689828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1082797E-03 (-0.6769130E-06) number of electron 184.0000015 magnetization augmentation part 6.1483513 magnetization Broyden mixing: rms(total) = 0.45128E-03 rms(broyden)= 0.44787E-03 rms(prec ) = 0.49922E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 8.3779 5.3793 2.8183 2.5220 1.9497 1.9497 1.2218 1.2218 1.2028 0.9333 0.9333 1.0532 1.0532 0.7291 0.7291 0.8768 0.8768 0.7781 0.7862 0.7862 0.3537 0.6112 0.6112 0.6201 0.6201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.87257946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13286125 PAW double counting = 18912.25359276 -18767.78487940 entropy T*S EENTRO = 0.04963407 eigenvalues EBANDS = -2134.41307840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51047362 eV energy without entropy = -383.56010770 energy(sigma->0) = -383.52701831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6801409E-04 (-0.1896353E-06) number of electron 184.0000015 magnetization augmentation part 6.1483408 magnetization Broyden mixing: rms(total) = 0.19704E-03 rms(broyden)= 0.19627E-03 rms(prec ) = 0.23546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5797 8.5788 5.5567 2.7963 2.6143 2.0861 2.0861 1.3276 1.3276 1.1804 1.1804 0.9300 0.9300 0.9918 0.9918 0.7296 0.7296 0.9548 0.8299 0.8299 0.8016 0.8016 0.3537 0.6111 0.6111 0.6202 0.6202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.88056647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13287551 PAW double counting = 18912.22346388 -18767.75475804 entropy T*S EENTRO = 0.04961384 eigenvalues EBANDS = -2134.40514592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51054164 eV energy without entropy = -383.56015548 energy(sigma->0) = -383.52707958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5414682E-04 (-0.1743337E-06) number of electron 184.0000015 magnetization augmentation part 6.1483387 magnetization Broyden mixing: rms(total) = 0.23668E-03 rms(broyden)= 0.23625E-03 rms(prec ) = 0.26786E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6095 8.6878 5.8975 3.4000 2.6040 2.4207 1.7038 1.7038 1.2281 1.2281 1.2383 0.9314 0.9314 1.0765 1.0765 0.9154 0.9154 0.7295 0.7295 0.8259 0.8259 0.7851 0.7851 0.3537 0.6111 0.6111 0.6202 0.6202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.88951924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13282469 PAW double counting = 18912.17693844 -18767.70823854 entropy T*S EENTRO = 0.04960398 eigenvalues EBANDS = -2134.39618068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51059578 eV energy without entropy = -383.56019976 energy(sigma->0) = -383.52713044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3575403E-04 (-0.1165929E-06) number of electron 184.0000015 magnetization augmentation part 6.1483415 magnetization Broyden mixing: rms(total) = 0.14133E-03 rms(broyden)= 0.14072E-03 rms(prec ) = 0.15295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6595 8.7704 6.3450 4.0242 2.6027 2.5271 1.9210 1.9210 1.3500 1.3500 0.9302 0.9302 1.1754 1.1367 1.1367 0.9741 0.9741 0.7296 0.7296 0.3537 0.6111 0.6111 0.8867 0.8353 0.8353 0.7817 0.7817 0.6201 0.6201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.89619214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13287536 PAW double counting = 18912.16137160 -18767.69268787 entropy T*S EENTRO = 0.04960858 eigenvalues EBANDS = -2134.38958262 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51063154 eV energy without entropy = -383.56024011 energy(sigma->0) = -383.52716773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1705334E-04 (-0.8500930E-07) number of electron 184.0000015 magnetization augmentation part 6.1483371 magnetization Broyden mixing: rms(total) = 0.17935E-03 rms(broyden)= 0.17903E-03 rms(prec ) = 0.19781E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6562 8.7981 6.6288 4.2661 2.7617 2.4121 1.9351 1.9351 1.2793 1.2793 1.3550 0.9323 0.9323 1.0756 1.0756 1.0266 1.0266 0.7295 0.7295 0.9105 0.9105 0.3537 0.6111 0.6111 0.8258 0.8258 0.7816 0.7816 0.6201 0.6201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.90097371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13290431 PAW double counting = 18912.17923636 -18767.71054547 entropy T*S EENTRO = 0.04961774 eigenvalues EBANDS = -2134.38486337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51064859 eV energy without entropy = -383.56026633 energy(sigma->0) = -383.52718784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5135851E-05 (-0.2908846E-07) number of electron 184.0000015 magnetization augmentation part 6.1483371 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13782.88226996 -Hartree energ DENC = -20138.90186730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13286251 PAW double counting = 18912.15356473 -18767.68486278 entropy T*S EENTRO = 0.04961723 eigenvalues EBANDS = -2134.38394367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51065373 eV energy without entropy = -383.56027095 energy(sigma->0) = -383.52719280 -------------------------------------------------------------------------------------------------------- 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 -57.5851 2 -57.4227 3 -57.9718 4 -57.6590 5 -57.5861 6 -58.0311 7 -93.0777 8 -93.5210 9 -93.0653 10 -92.7954 11 -92.7909 12 -93.1983 13 -93.5778 14 -93.1419 15 -92.8382 16 -92.8071 17 -79.3838 18 -79.7401 19 -80.4337 20 -80.2411 21 -79.5154 22 -79.8129 23 -80.4973 24 -80.2809 25 -72.0001 26 -72.2355 27 -72.2751 28 -71.9437 29 -72.1667 30 -72.3622 31 -41.7033 32 -41.6132 33 -43.4435 34 -41.2143 35 -41.1741 36 -41.2712 37 -41.7822 38 -41.8131 39 -41.7452 40 -44.7684 41 -44.7134 42 -39.7706 43 -39.7414 44 -39.7099 45 -39.7744 46 -39.7177 47 -39.7900 48 -42.9068 49 -42.9492 50 -42.9871 51 -42.9629 52 -41.7687 53 -41.6818 54 -43.5533 55 -41.3772 56 -41.3146 57 -41.4527 58 -41.8223 59 -41.8665 60 -41.8039 61 -44.8117 62 -44.7051 63 -39.9090 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5049.67799 3574.18569 5159.00580 603.41223 -445.31040 1354.02401 Hartree 7052.43264 5698.58573 7387.88180 502.83780 -373.93619 1314.40690 E(xc) -723.82171 -724.00446 -723.83493 0.28091 -0.29617 -0.12527 Local -14095.21611-11260.32790-14513.86379 -1098.64712 797.31753 -2671.00198 n-local -65.52816 -63.03967 -64.74629 0.08475 -0.26295 -1.36451 augment 11.03855 10.17088 10.07947 -0.31391 1.47324 -0.01756 Kinetic 2747.17216 2740.44431 2721.58847 -7.64645 20.62525 4.17003 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4818975 -11.2226631 -11.1267239 0.0082074 -0.3896978 0.0916107 in kB -2.0440040 -1.9978552 -1.9807761 0.0014611 -0.0693739 0.0163085 external PRESSURE = -2.0075451 kB Pullay 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0.529E-03 0.139E-03 -.751E+02 0.562E+02 -.445E+02 0.808E+02 -.602E+02 0.460E+02 -.569E+01 0.405E+01 -.147E+01 0.428E-03 -.261E-03 0.129E-03 -.685E+02 0.118E+02 0.656E+02 0.735E+02 -.104E+02 -.704E+02 -.506E+01 -.147E+01 0.487E+01 0.175E-03 0.335E-04 -.181E-03 -.334E+02 0.841E+02 -.317E+02 0.353E+02 -.898E+02 0.360E+02 -.189E+01 0.559E+01 -.420E+01 0.577E-04 -.210E-03 0.104E-03 ----------------------------------------------------------------------------------------------- 0.421E+02 -.608E+02 -.325E+02 -.284E-13 -.341E-12 0.355E-13 -.420E+02 0.608E+02 0.325E+02 -.232E-02 0.177E-02 0.674E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08521 10.58363 4.57134 0.051648 -0.011502 0.026200 7.62496 7.96406 3.85696 0.001204 -0.019190 -0.006599 3.72137 9.16293 3.10627 -0.010933 -0.006427 -0.005551 19.73306 12.75382 7.60801 -0.003837 0.002050 -0.007076 16.83021 11.57466 7.63686 -0.001151 0.007534 0.007432 18.22740 15.48698 7.58806 0.004808 0.016359 0.005482 7.69722 9.82778 3.94664 -0.057391 -0.033985 -0.025760 4.67810 10.74914 3.36671 0.016503 0.044565 0.004020 10.44460 10.82399 5.09693 -0.004775 0.078242 -0.035154 13.12229 9.53412 5.11794 0.007780 -0.024912 -0.014972 10.87450 8.48681 6.96075 0.002300 -0.088123 0.074500 18.55028 11.46325 6.90464 -0.003120 0.007714 0.025183 19.66289 14.48327 6.92400 0.028392 0.014298 -0.003170 19.46204 8.41473 6.84972 0.014090 -0.014465 0.010672 17.50459 6.39330 5.77555 -0.065822 0.032385 0.096246 17.35289 7.27685 8.70269 0.074855 0.028411 0.038026 8.06157 10.46143 2.46353 0.039442 0.003951 0.024856 8.90861 10.23267 4.99509 -0.024054 -0.000820 0.030525 5.39883 11.26307 1.94331 0.012544 -0.005111 0.060893 3.62569 11.96846 3.80454 0.106886 0.012471 -0.078751 18.47804 11.61737 5.25967 -0.003238 0.053581 -0.041206 19.16113 9.97598 7.27336 -0.018222 -0.036089 0.008754 19.58375 14.24451 5.26832 -0.062955 0.020201 -0.020704 21.07757 15.33779 7.15943 -0.028697 0.012036 0.069268 11.49169 9.58019 5.73211 -0.002570 -0.049951 0.023744 9.98583 9.22765 8.24389 -0.073080 -0.001338 -0.085141 13.79977 11.11740 5.21133 -0.054845 0.065421 0.242974 18.09690 7.37236 7.10800 -0.017626 -0.007684 -0.009004 18.39919 7.66864 10.01477 -0.004352 -0.088048 -0.049671 18.54033 5.13370 5.21223 0.054067 0.050565 -0.134700 5.73167 10.02549 5.45561 0.014389 -0.015129 -0.001940 6.32244 11.60276 4.92547 0.006254 0.010321 -0.013748 7.30690 10.90080 2.02027 -0.030687 -0.011136 -0.021899 7.46575 7.50327 4.84393 0.002384 0.019617 -0.012077 8.57497 7.57832 3.45616 -0.005667 -0.012181 0.002883 6.82090 7.62763 3.18376 0.010783 0.002179 0.013275 2.93010 9.29803 2.35410 -0.031845 -0.002258 -0.019146 3.24778 8.81773 4.03816 -0.007088 -0.006279 0.015876 4.37990 8.35603 2.75284 0.019131 -0.006136 0.000265 4.84279 11.74035 1.30865 -0.026410 0.019661 -0.029892 2.77087 11.70661 4.17271 -0.114886 -0.016640 0.042405 10.94574 11.23778 3.75726 0.016999 -0.004573 -0.013187 10.39070 11.99938 6.01322 -0.009848 0.005759 0.015235 13.83047 8.46913 5.89316 0.006015 0.005267 0.022527 13.17470 9.19353 3.66756 0.005350 -0.010337 -0.055822 9.93492 7.50183 6.34592 0.024759 0.033098 0.013815 12.05957 7.79557 7.54992 -0.048378 0.037019 -0.018544 9.03474 9.54771 8.06375 0.058400 -0.027097 0.019506 10.45082 9.85433 8.89630 0.023330 0.015794 0.020537 14.47236 11.42399 4.51842 0.121561 0.030468 -0.145946 13.97431 11.57282 6.10696 -0.031790 -0.067169 -0.077229 19.62194 12.78529 8.70533 0.009652 0.008600 0.004198 20.75531 12.38561 7.40658 -0.005944 -0.025026 0.020923 18.85161 12.45874 4.92109 -0.002457 -0.032223 0.017696 16.81888 11.38997 8.72184 0.038858 0.000935 -0.004587 16.17260 10.82708 7.16607 0.030841 -0.002076 -0.013375 16.38770 12.56772 7.45979 0.013728 0.001036 -0.006831 18.20030 16.49938 7.15774 0.000291 0.005218 -0.029106 18.30475 15.59426 8.68152 0.001300 0.001591 0.022747 17.26003 15.00737 7.37912 0.000535 -0.018548 -0.029504 19.79890 14.99952 4.69734 0.002576 -0.017885 0.008778 21.08749 16.01498 7.85460 -0.004934 -0.050921 -0.039844 19.80854 8.31275 5.39868 0.005963 0.016439 0.000907 20.63569 7.99333 7.67201 -0.035164 0.018836 -0.011252 16.24577 5.76377 6.27411 0.024259 0.014784 -0.012970 17.26103 7.24940 4.58382 0.003358 0.032947 -0.023738 16.21781 8.24046 8.80323 -0.020183 0.004766 -0.010059 16.86444 5.87792 8.87009 0.007887 -0.012062 0.008916 18.59371 8.64560 10.21635 0.012988 0.031550 0.020729 19.21813 7.09548 10.21169 -0.047318 0.043217 -0.010826 19.26810 5.34520 4.53236 -0.031274 -0.013343 0.025666 18.81467 4.35859 5.80694 0.014430 -0.070218 0.073323 ----------------------------------------------------------------------------------- total drift: 0.023837 -0.034161 -0.020792 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5106537268 eV energy without entropy= -383.5602709518 energy(sigma->0) = -383.52719280 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.506 0.017 2.194 4 0.671 1.492 0.013 2.176 5 0.672 1.503 0.017 2.192 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.673 0.959 0.317 1.949 9 0.677 0.963 0.268 1.908 10 0.679 0.986 0.240 1.904 11 0.679 0.979 0.234 1.892 12 0.665 0.958 0.334 1.957 13 0.672 0.958 0.317 1.947 14 0.673 0.964 0.273 1.911 15 0.678 0.982 0.236 1.896 16 0.680 0.978 0.235 1.893 17 1.243 2.950 0.010 4.204 18 1.235 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.011 4.200 21 1.244 2.949 0.010 4.203 22 1.235 2.976 0.005 4.215 23 1.242 2.952 0.010 4.204 24 1.245 2.942 0.010 4.198 25 0.974 2.196 0.006 3.176 26 0.964 2.231 0.014 3.209 27 0.963 2.238 0.014 3.215 28 0.975 2.193 0.006 3.174 29 0.962 2.238 0.014 3.214 30 0.964 2.236 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 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 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.166 51 0.160 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 0.154 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 0.164 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 0.151 0.001 0.000 0.152 66 0.152 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 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 695.419 User time (sec): 622.482 System time (sec): 72.937 Elapsed time (sec): 698.149 Maximum memory used (kb): 1304996. Average memory used (kb): N/A Minor page faults: 398742 Major page faults: 0 Voluntary context switches: 12898