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 13:58:26 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 1.11 8 1.86 7 1.88 2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.88 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.89 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 1.66 2 1.87 1 1.88 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.88 9 0.348 0.542 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 44 1.50 45 1.50 27 1.73 25 1.75 11 0.362 0.424 0.465- 47 1.48 46 1.49 26 1.72 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.89 13 0.655 0.723 0.462- 24 1.67 23 1.67 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.73 28 1.75 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.334- 9 1.65 7 1.66 19 0.180 0.564 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.96 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.638 0.498 0.484- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.67 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.478 0.382- 10 1.75 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.01 48 1.02 11 1.72 27 0.459 0.557 0.347- 50 1.01 51 1.03 10 1.73 28 0.603 0.368 0.474- 14 1.73 16 1.75 15 1.76 29 0.614 0.384 0.667- 69 1.01 70 1.01 16 1.73 30 0.618 0.256 0.348- 72 1.02 71 1.03 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.329- 1 1.11 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 0.96 42 0.365 0.562 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.50 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.503- 11 1.48 48 0.301 0.478 0.538- 26 1.02 49 0.349 0.492 0.593- 26 1.01 50 0.482 0.571 0.301- 27 1.01 51 0.465 0.579 0.407- 27 1.03 52 0.654 0.639 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 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 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 0.523- 24 0.97 63 0.660 0.415 0.359- 14 1.49 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.305- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.562 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.01 70 0.641 0.355 0.680- 29 1.01 71 0.643 0.267 0.303- 30 1.03 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) 0.202710590 0.529142550 0.305516830 0.254394570 0.398671740 0.256843870 0.124159860 0.457999130 0.206902890 0.657718480 0.636983680 0.507057700 0.561102100 0.578897830 0.508445050 0.607721230 0.773949340 0.506670430 0.256405540 0.491842040 0.263573810 0.155963880 0.537651220 0.224780150 0.347955370 0.541530880 0.339769980 0.437185510 0.476852410 0.340802970 0.362265070 0.424013390 0.464602150 0.618194200 0.572926660 0.459431760 0.655332460 0.723494390 0.461902780 0.648539050 0.420225030 0.455679430 0.583581190 0.318947010 0.385278230 0.578403970 0.364454760 0.579507800 0.269008370 0.524869620 0.165623540 0.296441690 0.512214700 0.334454410 0.180190100 0.563534000 0.130202100 0.120366430 0.598705730 0.252036320 0.615885280 0.581090550 0.349758250 0.638056980 0.498108710 0.483935030 0.651298230 0.712493310 0.351575580 0.702797500 0.765026190 0.477785740 0.382701340 0.478400140 0.381816450 0.333137760 0.461987470 0.549520430 0.459414760 0.556628810 0.346694260 0.603208930 0.368290880 0.474094310 0.613750330 0.383583450 0.667236580 0.618372260 0.256195110 0.347760360 0.190981020 0.500645760 0.364046980 0.210488600 0.580139220 0.329354660 0.243483240 0.545185290 0.135036250 0.249206580 0.375906890 0.322691540 0.286090600 0.379650310 0.230156600 0.227623230 0.381775560 0.212210800 0.097622420 0.464320760 0.156772940 0.108594590 0.440374710 0.269199680 0.146558900 0.418055580 0.183367150 0.161737010 0.586670070 0.087236270 0.092239380 0.586307780 0.277664260 0.364517080 0.561521590 0.249926510 0.346618700 0.600252050 0.401062180 0.461095130 0.424229300 0.393326880 0.439215550 0.459588170 0.243625770 0.330956090 0.375243260 0.423875200 0.401684870 0.390106760 0.503487830 0.301385010 0.478221270 0.538491330 0.348924980 0.492427090 0.593421430 0.482074830 0.571378160 0.300798980 0.465137740 0.578798250 0.407442590 0.653729560 0.638514100 0.580172910 0.691755300 0.618085260 0.494528800 0.628321060 0.623335250 0.327758130 0.561217820 0.569125210 0.580632880 0.539135050 0.541809720 0.476636110 0.546590430 0.628779030 0.497287190 0.606913020 0.824421130 0.477198020 0.609892640 0.779401990 0.579730040 0.575616350 0.749687990 0.491546420 0.659328310 0.749922790 0.313550300 0.703178790 0.799999960 0.522906180 0.660140090 0.415350590 0.359099820 0.687639440 0.399848170 0.510617820 0.541778230 0.287193050 0.418050570 0.575437590 0.362027430 0.305497980 0.541097220 0.413516550 0.586481490 0.561588690 0.294887290 0.591838900 0.620140260 0.431939870 0.681875930 0.640657310 0.354512100 0.680350470 0.643127030 0.267217410 0.302956860 0.627895050 0.218219570 0.388636360 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) 0.20271059 0.52914255 0.30551683 0.25439457 0.39867174 0.25684387 0.12415986 0.45799913 0.20690289 0.65771848 0.63698368 0.50705770 0.56110210 0.57889783 0.50844505 0.60772123 0.77394934 0.50667043 0.25640554 0.49184204 0.26357381 0.15596388 0.53765122 0.22478015 0.34795537 0.54153088 0.33976998 0.43718551 0.47685241 0.34080297 0.36226507 0.42401339 0.46460215 0.61819420 0.57292666 0.45943176 0.65533246 0.72349439 0.46190278 0.64853905 0.42022503 0.45567943 0.58358119 0.31894701 0.38527823 0.57840397 0.36445476 0.57950780 0.26900837 0.52486962 0.16562354 0.29644169 0.51221470 0.33445441 0.18019010 0.56353400 0.13020210 0.12036643 0.59870573 0.25203632 0.61588528 0.58109055 0.34975825 0.63805698 0.49810871 0.48393503 0.65129823 0.71249331 0.35157558 0.70279750 0.76502619 0.47778574 0.38270134 0.47840014 0.38181645 0.33313776 0.46198747 0.54952043 0.45941476 0.55662881 0.34669426 0.60320893 0.36829088 0.47409431 0.61375033 0.38358345 0.66723658 0.61837226 0.25619511 0.34776036 0.19098102 0.50064576 0.36404698 0.21048860 0.58013922 0.32935466 0.24348324 0.54518529 0.13503625 0.24920658 0.37590689 0.32269154 0.28609060 0.37965031 0.23015660 0.22762323 0.38177556 0.21221080 0.09762242 0.46432076 0.15677294 0.10859459 0.44037471 0.26919968 0.14655890 0.41805558 0.18336715 0.16173701 0.58667007 0.08723627 0.09223938 0.58630778 0.27766426 0.36451708 0.56152159 0.24992651 0.34661870 0.60025205 0.40106218 0.46109513 0.42422930 0.39332688 0.43921555 0.45958817 0.24362577 0.33095609 0.37524326 0.42387520 0.40168487 0.39010676 0.50348783 0.30138501 0.47822127 0.53849133 0.34892498 0.49242709 0.59342143 0.48207483 0.57137816 0.30079898 0.46513774 0.57879825 0.40744259 0.65372956 0.63851410 0.58017291 0.69175530 0.61808526 0.49452880 0.62832106 0.62333525 0.32775813 0.56121782 0.56912521 0.58063288 0.53913505 0.54180972 0.47663611 0.54659043 0.62877903 0.49728719 0.60691302 0.82442113 0.47719802 0.60989264 0.77940199 0.57973004 0.57561635 0.74968799 0.49154642 0.65932831 0.74992279 0.31355030 0.70317879 0.79999996 0.52290618 0.66014009 0.41535059 0.35909982 0.68763944 0.39984817 0.51061782 0.54177823 0.28719305 0.41805057 0.57543759 0.36202743 0.30549798 0.54109722 0.41351655 0.58648149 0.56158869 0.29488729 0.59183890 0.62014026 0.43193987 0.68187593 0.64065731 0.35451210 0.68035047 0.64312703 0.26721741 0.30295686 0.62789505 0.21821957 0.38863636 position of ions in cartesian coordinates (Angst): 6.08131770 10.58285100 4.58275245 7.63183710 7.97343480 3.85265805 3.72479580 9.15998260 3.10354335 19.73155440 12.73967360 7.60586550 16.83306300 11.57795660 7.62667575 18.23163690 15.47898680 7.60005645 7.69216620 9.83684080 3.95360715 4.67891640 10.75302440 3.37170225 10.43866110 10.83061760 5.09654970 13.11556530 9.53704820 5.11204455 10.86795210 8.48026780 6.96903225 18.54582600 11.45853320 6.89147640 19.65997380 14.46988780 6.92854170 19.45617150 8.40450060 6.83519145 17.50743570 6.37894020 5.77917345 17.35211910 7.28909520 8.69261700 8.07025110 10.49739240 2.48435310 8.89325070 10.24429400 5.01681615 5.40570300 11.27068000 1.95303150 3.61099290 11.97411460 3.78054480 18.47655840 11.62181100 5.24637375 19.14170940 9.96217420 7.25902545 19.53894690 14.24986620 5.27363370 21.08392500 15.30052380 7.16678610 11.48104020 9.56800280 5.72724675 9.99413280 9.23974940 8.24280645 13.78244280 11.13257620 5.20041390 18.09626790 7.36581760 7.11141465 18.41250990 7.67166900 10.00854870 18.55116780 5.12390220 5.21640540 5.72943060 10.01291520 5.46070470 6.31465800 11.60278440 4.94031990 7.30449720 10.90370580 2.02554375 7.47619740 7.51813780 4.84037310 8.58271800 7.59300620 3.45234900 6.82869690 7.63551120 3.18316200 2.92867260 9.28641520 2.35159410 3.25783770 8.80749420 4.03799520 4.39676700 8.36111160 2.75050725 4.85211030 11.73340140 1.30854405 2.76718140 11.72615560 4.16496390 10.93551240 11.23043180 3.74889765 10.39856100 12.00504100 6.01593270 13.83285390 8.48458600 5.89990320 13.17646650 9.19176340 3.65438655 9.92868270 7.50486520 6.35812800 12.05054610 7.80213520 7.55231745 9.04155030 9.56442540 8.07736995 10.46774940 9.84854180 8.90132145 14.46224490 11.42756320 4.51198470 13.95413220 11.57596500 6.11163885 19.61188680 12.77028200 8.70259365 20.75265900 12.36170520 7.41793200 18.84963180 12.46670500 4.91637195 16.83653460 11.38250420 8.70949320 16.17405150 10.83619440 7.14954165 16.39771290 12.57558060 7.45930785 18.20739060 16.48842260 7.15797030 18.29677920 15.58803980 8.69595060 17.26849050 14.99375980 7.37319630 19.77984930 14.99845580 4.70325450 21.09536370 15.99999920 7.84359270 19.80420270 8.30701180 5.38649730 20.62918320 7.99696340 7.65926730 16.25334690 5.74386100 6.27075855 17.26312770 7.24054860 4.58246970 16.23291660 8.27033100 8.79722235 16.84766070 5.89774580 8.87758350 18.60420780 8.63879740 10.22813895 19.21971930 7.09024200 10.20525705 19.29381090 5.34434820 4.54435290 18.83685150 4.36439140 5.82954540 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2382 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) : 0.1446868E+04 (-0.4418956E+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 = 13793.42314303 -Hartree energ DENC = -19312.81735832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67900879 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02449191 eigenvalues EBANDS = -1103.29145974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.86777785 eV energy without entropy = 1446.84328594 energy(sigma->0) = 1446.85961388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1222761E+04 (-0.1145727E+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 = 13793.42314303 -Hartree energ DENC = -19312.81735832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67900879 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03538211 eigenvalues EBANDS = -2326.06349916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.10662863 eV energy without entropy = 224.07124653 energy(sigma->0) = 224.09483460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871219E+03 (-0.5836762E+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 = 13793.42314303 -Hartree energ DENC = -19312.81735832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67900879 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03252857 eigenvalues EBANDS = -2913.18254915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.01527489 eV energy without entropy = -363.04780346 energy(sigma->0) = -363.02611775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7044988E+02 (-0.7017662E+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 = 13793.42314303 -Hartree energ DENC = -19312.81735832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67900879 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03984066 eigenvalues EBANDS = -2983.63973840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46515205 eV energy without entropy = -433.50499271 energy(sigma->0) = -433.47843227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1574048E+01 (-0.1571547E+01) number of electron 184.0000075 magnetization augmentation part 8.2862666 magnetization Broyden mixing: rms(total) = 0.42576E+01 rms(broyden)= 0.42552E+01 rms(prec ) = 0.44179E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -19312.81735832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.67900879 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03998249 eigenvalues EBANDS = -2985.21392868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.03920051 eV energy without entropy = -435.07918299 energy(sigma->0) = -435.05252800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596252E+02 (-0.1480570E+02) number of electron 184.0000057 magnetization augmentation part 6.3923858 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 1.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -19741.40900307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.99243442 PAW double counting = 10112.29601928 -9966.80189985 entropy T*S EENTRO = 0.05364845 eigenvalues EBANDS = -2530.87273149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.07668364 eV energy without entropy = -389.13033209 energy(sigma->0) = -389.09456646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3459815E+01 (-0.1374966E+01) number of electron 184.0000054 magnetization augmentation part 6.0990964 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= 1.2850 1.2850 1.2850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -19884.09629681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.19915819 PAW double counting = 14993.47432942 -14848.69825263 entropy T*S EENTRO = 0.03359954 eigenvalues EBANDS = -2392.19425510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61686877 eV energy without entropy = -385.65046831 energy(sigma->0) = -385.62806862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1479731E+01 (-0.2159976E+00) number of electron 184.0000055 magnetization augmentation part 6.1946373 magnetization Broyden mixing: rms(total) = 0.43642E+00 rms(broyden)= 0.43634E+00 rms(prec ) = 0.45602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.2595 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -19956.80223967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.17217005 PAW double counting = 17190.55498479 -17045.98679599 entropy T*S EENTRO = 0.04952914 eigenvalues EBANDS = -2321.78963449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13713756 eV energy without entropy = -384.18666669 energy(sigma->0) = -384.15364727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5441845E+00 (-0.1487922E+00) number of electron 184.0000055 magnetization augmentation part 6.1679292 magnetization Broyden mixing: rms(total) = 0.15014E+00 rms(broyden)= 0.14995E+00 rms(prec ) = 0.16961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 2.2722 1.1053 0.9136 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20039.03411726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.34971545 PAW double counting = 18864.54084982 -18720.27777982 entropy T*S EENTRO = 0.04081113 eigenvalues EBANDS = -2242.87728105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59295311 eV energy without entropy = -383.63376424 energy(sigma->0) = -383.60655682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5656380E-01 (-0.6601054E-01) number of electron 184.0000055 magnetization augmentation part 6.1609937 magnetization Broyden mixing: rms(total) = 0.11403E+00 rms(broyden)= 0.11377E+00 rms(prec ) = 0.13111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 2.3149 1.0629 1.0629 0.7348 0.7348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20055.15401598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.76821136 PAW double counting = 18923.32326793 -18779.03168753 entropy T*S EENTRO = 0.04122123 eigenvalues EBANDS = -2227.14823496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53638931 eV energy without entropy = -383.57761054 energy(sigma->0) = -383.55012972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4366361E-01 (-0.1955689E-01) number of electron 184.0000055 magnetization augmentation part 6.1555901 magnetization Broyden mixing: rms(total) = 0.94458E-01 rms(broyden)= 0.94255E-01 rms(prec ) = 0.11200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1005 2.2899 1.2152 0.9068 0.8927 0.8927 0.4058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20064.58644964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01676426 PAW double counting = 18968.27500106 -18823.96536221 entropy T*S EENTRO = 0.04842416 eigenvalues EBANDS = -2217.94595195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49272570 eV energy without entropy = -383.54114986 energy(sigma->0) = -383.50886708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1668483E-01 (-0.8971925E-02) number of electron 184.0000055 magnetization augmentation part 6.1575350 magnetization Broyden mixing: rms(total) = 0.65994E-01 rms(broyden)= 0.65786E-01 rms(prec ) = 0.80524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 2.1353 1.7329 1.0576 1.0576 0.6925 0.6925 0.3245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20073.12936741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15211440 PAW double counting = 18960.67513811 -18816.33320856 entropy T*S EENTRO = 0.05139474 eigenvalues EBANDS = -2209.55696077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47604087 eV energy without entropy = -383.52743560 energy(sigma->0) = -383.49317245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1787035E-01 (-0.1768205E-02) number of electron 184.0000055 magnetization augmentation part 6.1542746 magnetization Broyden mixing: rms(total) = 0.56010E-01 rms(broyden)= 0.55929E-01 rms(prec ) = 0.69744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1450 2.1864 2.1864 1.1149 1.1149 0.8418 0.6552 0.6552 0.4054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20087.60796565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39654042 PAW double counting = 18938.49146668 -18794.10309166 entropy T*S EENTRO = 0.05229634 eigenvalues EBANDS = -2195.35226527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45817051 eV energy without entropy = -383.51046686 energy(sigma->0) = -383.47560263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9999260E-02 (-0.4884502E-02) number of electron 184.0000055 magnetization augmentation part 6.1507400 magnetization Broyden mixing: rms(total) = 0.60961E-01 rms(broyden)= 0.60751E-01 rms(prec ) = 0.71181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1390 2.4027 2.4027 1.1525 1.1525 0.9680 0.7153 0.7153 0.3712 0.3712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20104.54164525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68420853 PAW double counting = 18931.23973911 -18786.81489884 entropy T*S EENTRO = 0.05198005 eigenvalues EBANDS = -2178.73240348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44817125 eV energy without entropy = -383.50015130 energy(sigma->0) = -383.46549794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1369721E-02 (-0.6675246E-02) number of electron 184.0000055 magnetization augmentation part 6.1522142 magnetization Broyden mixing: rms(total) = 0.64378E-01 rms(broyden)= 0.64204E-01 rms(prec ) = 0.72795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 2.4788 2.4788 1.1012 1.1012 0.8552 0.8552 0.7583 0.4753 0.3539 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20112.61061982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79351921 PAW double counting = 18919.82913288 -18775.38614588 entropy T*S EENTRO = 0.05314683 eigenvalues EBANDS = -2170.79068338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44680153 eV energy without entropy = -383.49994837 energy(sigma->0) = -383.46451714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1452807E-02 (-0.8695431E-03) number of electron 184.0000055 magnetization augmentation part 6.1497771 magnetization Broyden mixing: rms(total) = 0.28786E-01 rms(broyden)= 0.28472E-01 rms(prec ) = 0.35754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 3.0795 2.5797 1.0952 1.0952 1.0516 0.7585 0.7585 0.5320 0.5320 0.3587 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20117.33168157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85202110 PAW double counting = 18909.49251830 -18765.04390991 entropy T*S EENTRO = 0.04987974 eigenvalues EBANDS = -2166.12902502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44534873 eV energy without entropy = -383.49522846 energy(sigma->0) = -383.46197531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2818951E-02 (-0.5398862E-03) number of electron 184.0000055 magnetization augmentation part 6.1484438 magnetization Broyden mixing: rms(total) = 0.15575E-01 rms(broyden)= 0.15546E-01 rms(prec ) = 0.21163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 3.3461 2.5063 1.1848 1.1848 0.9711 0.9711 0.8422 0.8422 0.6975 0.4483 0.3525 0.3525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20128.00051382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98992936 PAW double counting = 18889.39403612 -18744.92735619 entropy T*S EENTRO = 0.04897803 eigenvalues EBANDS = -2155.61808981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44816768 eV energy without entropy = -383.49714570 energy(sigma->0) = -383.46449369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1057156E-01 (-0.6282953E-03) number of electron 184.0000055 magnetization augmentation part 6.1476417 magnetization Broyden mixing: rms(total) = 0.17637E-01 rms(broyden)= 0.17589E-01 rms(prec ) = 0.21125E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 3.9528 2.4799 1.4877 1.4877 1.0154 1.0154 0.7413 0.7413 0.7462 0.7462 0.4516 0.3583 0.3583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20135.15663264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05011844 PAW double counting = 18881.84078945 -18737.37352902 entropy T*S EENTRO = 0.04963667 eigenvalues EBANDS = -2148.53397076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45873924 eV energy without entropy = -383.50837590 energy(sigma->0) = -383.47528479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9885625E-02 (-0.2387869E-03) number of electron 184.0000055 magnetization augmentation part 6.1478396 magnetization Broyden mixing: rms(total) = 0.98543E-02 rms(broyden)= 0.98470E-02 rms(prec ) = 0.11839E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 4.6944 2.3791 2.3791 1.1088 1.0242 1.0242 0.7802 0.7802 0.8421 0.8421 0.6543 0.4533 0.3570 0.3570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20142.41619081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08616113 PAW double counting = 18868.72276911 -18724.24988133 entropy T*S EENTRO = 0.04968247 eigenvalues EBANDS = -2141.32601406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46862486 eV energy without entropy = -383.51830733 energy(sigma->0) = -383.48518568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7009841E-02 (-0.1831343E-03) number of electron 184.0000055 magnetization augmentation part 6.1479421 magnetization Broyden mixing: rms(total) = 0.71868E-02 rms(broyden)= 0.71571E-02 rms(prec ) = 0.84945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2952 5.2257 2.4666 2.4666 1.1236 0.9739 0.9739 1.0268 1.0268 0.7565 0.7565 0.7337 0.7337 0.4504 0.3568 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20146.07585157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10295576 PAW double counting = 18867.02546641 -18722.55282412 entropy T*S EENTRO = 0.04962977 eigenvalues EBANDS = -2137.68985957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47563470 eV energy without entropy = -383.52526447 energy(sigma->0) = -383.49217796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5893679E-02 (-0.5876675E-04) number of electron 184.0000055 magnetization augmentation part 6.1476535 magnetization Broyden mixing: rms(total) = 0.81171E-02 rms(broyden)= 0.81082E-02 rms(prec ) = 0.91697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 5.7226 2.7059 2.5680 1.3407 1.3407 0.7946 0.7946 0.9971 0.9155 0.9155 0.8297 0.8297 0.6874 0.4510 0.3569 0.3569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20147.67563693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10225305 PAW double counting = 18869.80927301 -18725.33689253 entropy T*S EENTRO = 0.04945369 eigenvalues EBANDS = -2136.09482731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48152838 eV energy without entropy = -383.53098207 energy(sigma->0) = -383.49801294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6306626E-02 (-0.3454470E-04) number of electron 184.0000055 magnetization augmentation part 6.1474460 magnetization Broyden mixing: rms(total) = 0.23873E-02 rms(broyden)= 0.23580E-02 rms(prec ) = 0.31068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 6.7841 3.1340 2.3678 1.7704 1.2073 1.2073 0.9717 0.9717 0.8839 0.8839 0.7971 0.7971 0.7122 0.7122 0.4508 0.3569 0.3569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20149.07340685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09975173 PAW double counting = 18876.17070762 -18731.69865802 entropy T*S EENTRO = 0.04955641 eigenvalues EBANDS = -2134.70063452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48783501 eV energy without entropy = -383.53739141 energy(sigma->0) = -383.50435381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4163264E-02 (-0.2301123E-04) number of electron 184.0000055 magnetization augmentation part 6.1474469 magnetization Broyden mixing: rms(total) = 0.25813E-02 rms(broyden)= 0.25694E-02 rms(prec ) = 0.29909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4349 7.0066 3.2593 2.3100 2.1176 1.1449 1.1449 1.0629 1.0629 0.8228 0.8228 0.8175 0.8175 0.8800 0.6971 0.6971 0.4506 0.3569 0.3569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20149.87273422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09321463 PAW double counting = 18877.27286432 -18732.79941487 entropy T*S EENTRO = 0.04949784 eigenvalues EBANDS = -2133.90027460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49199827 eV energy without entropy = -383.54149611 energy(sigma->0) = -383.50849755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1977270E-02 (-0.7181143E-05) number of electron 184.0000055 magnetization augmentation part 6.1474361 magnetization Broyden mixing: rms(total) = 0.17320E-02 rms(broyden)= 0.17298E-02 rms(prec ) = 0.20611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 7.4526 3.9406 2.3532 2.3532 1.3234 1.3234 1.1324 1.1324 0.9794 0.9794 0.8067 0.8067 0.8618 0.8618 0.6895 0.6895 0.4506 0.3569 0.3569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.05591404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09092862 PAW double counting = 18878.20207823 -18733.72854280 entropy T*S EENTRO = 0.04958961 eigenvalues EBANDS = -2133.71696380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49397554 eV energy without entropy = -383.54356515 energy(sigma->0) = -383.51050541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2364090E-02 (-0.1506009E-04) number of electron 184.0000055 magnetization augmentation part 6.1473681 magnetization Broyden mixing: rms(total) = 0.94386E-03 rms(broyden)= 0.93564E-03 rms(prec ) = 0.10947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5502 7.9021 4.4276 2.5098 2.5098 1.5225 1.1872 1.1872 1.1122 1.1122 0.8567 0.8567 0.8116 0.8116 0.8270 0.8270 0.6896 0.6896 0.3569 0.3569 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.23446037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08601484 PAW double counting = 18878.85453110 -18734.38112960 entropy T*S EENTRO = 0.04951725 eigenvalues EBANDS = -2133.53566148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49633963 eV energy without entropy = -383.54585688 energy(sigma->0) = -383.51284538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5713079E-03 (-0.2285718E-05) number of electron 184.0000055 magnetization augmentation part 6.1473445 magnetization Broyden mixing: rms(total) = 0.88689E-03 rms(broyden)= 0.88637E-03 rms(prec ) = 0.99118E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5720 8.1623 4.6538 2.6026 2.6026 1.4803 1.4803 1.2555 1.0346 1.0346 1.0415 1.0415 0.7994 0.7994 0.8539 0.8539 0.7754 0.6874 0.6874 0.3569 0.3569 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.28572453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08525914 PAW double counting = 18878.56703692 -18734.09352759 entropy T*S EENTRO = 0.04950944 eigenvalues EBANDS = -2133.48431294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49691094 eV energy without entropy = -383.54642038 energy(sigma->0) = -383.51341408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3235326E-03 (-0.8775385E-06) number of electron 184.0000055 magnetization augmentation part 6.1473662 magnetization Broyden mixing: rms(total) = 0.49763E-03 rms(broyden)= 0.49722E-03 rms(prec ) = 0.56915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6205 8.3510 5.1608 2.6992 2.6992 1.8169 1.8169 1.2006 1.1055 1.1055 1.0307 1.0307 0.8040 0.8040 0.8634 0.8634 0.8790 0.8790 0.6880 0.6880 0.3569 0.3569 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.30205566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08444070 PAW double counting = 18877.81423502 -18733.34057178 entropy T*S EENTRO = 0.04951986 eigenvalues EBANDS = -2133.46765123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49723447 eV energy without entropy = -383.54675433 energy(sigma->0) = -383.51374109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2345602E-03 (-0.1174455E-05) number of electron 184.0000055 magnetization augmentation part 6.1473819 magnetization Broyden mixing: rms(total) = 0.38924E-03 rms(broyden)= 0.38711E-03 rms(prec ) = 0.42961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6259 8.4588 5.3373 3.0209 2.6590 2.0856 1.3606 1.3606 1.0459 1.0459 1.2081 1.2081 0.8038 0.8038 0.8532 0.8532 1.0221 0.8668 0.8668 0.6854 0.6854 0.3569 0.3569 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.32773286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08456901 PAW double counting = 18877.64612999 -18733.17257242 entropy T*S EENTRO = 0.04953082 eigenvalues EBANDS = -2133.44224220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49746903 eV energy without entropy = -383.54699985 energy(sigma->0) = -383.51397931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6970227E-04 (-0.2632295E-06) number of electron 184.0000055 magnetization augmentation part 6.1473657 magnetization Broyden mixing: rms(total) = 0.29101E-03 rms(broyden)= 0.29062E-03 rms(prec ) = 0.31782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6402 8.5603 5.6663 3.1968 2.5484 2.0799 1.4797 1.4797 1.1859 1.1859 1.3022 1.1048 1.1048 0.8048 0.8048 0.8667 0.8667 0.8849 0.8849 0.8168 0.6886 0.6886 0.3569 0.3569 0.4506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.34251498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08474327 PAW double counting = 18877.58375793 -18733.11029658 entropy T*S EENTRO = 0.04952437 eigenvalues EBANDS = -2133.42760137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49753873 eV energy without entropy = -383.54706310 energy(sigma->0) = -383.51404686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4349622E-04 (-0.2411994E-06) number of electron 184.0000055 magnetization augmentation part 6.1473448 magnetization Broyden mixing: rms(total) = 0.26251E-03 rms(broyden)= 0.26237E-03 rms(prec ) = 0.28506E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6118 8.5973 5.7584 3.2574 2.5452 2.0233 1.5578 1.4219 1.4219 1.1443 1.1443 1.0300 1.0300 0.9287 0.9287 0.8036 0.8036 0.8616 0.8616 0.3569 0.3569 0.4506 0.8186 0.8186 0.6867 0.6867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.35386893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08487179 PAW double counting = 18877.69809181 -18733.22470172 entropy T*S EENTRO = 0.04952416 eigenvalues EBANDS = -2133.41634798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49758223 eV energy without entropy = -383.54710639 energy(sigma->0) = -383.51409028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1304601E-04 (-0.6038909E-07) number of electron 184.0000055 magnetization augmentation part 6.1473454 magnetization Broyden mixing: rms(total) = 0.21509E-03 rms(broyden)= 0.21504E-03 rms(prec ) = 0.23222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6570 8.6323 5.9190 3.3883 2.4565 2.3779 1.7538 1.7538 1.4904 1.4904 1.0983 1.0983 1.1303 1.1303 0.8040 0.8040 0.8617 0.8617 0.3569 0.3569 0.4506 0.8818 0.8818 0.9196 0.6881 0.6881 0.8074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.35444691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08474432 PAW double counting = 18877.64109460 -18733.16768689 entropy T*S EENTRO = 0.04952106 eigenvalues EBANDS = -2133.41567008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49759528 eV energy without entropy = -383.54711633 energy(sigma->0) = -383.51410229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.2857074E-04 (-0.1498607E-06) number of electron 184.0000055 magnetization augmentation part 6.1473732 magnetization Broyden mixing: rms(total) = 0.14743E-03 rms(broyden)= 0.14723E-03 rms(prec ) = 0.15695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6708 8.7151 6.2521 3.8044 2.5824 2.5824 1.9082 1.9082 1.2660 1.2660 1.1506 1.1506 1.0865 1.0865 1.0761 0.8042 0.8042 0.8662 0.8662 0.3569 0.3569 0.4506 0.8508 0.8508 0.8473 0.8473 0.6878 0.6878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.35766441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08459778 PAW double counting = 18877.49091839 -18733.01745800 entropy T*S EENTRO = 0.04952378 eigenvalues EBANDS = -2133.41239002 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49762385 eV energy without entropy = -383.54714763 energy(sigma->0) = -383.51413177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1631358E-04 (-0.6150861E-07) number of electron 184.0000055 magnetization augmentation part 6.1473698 magnetization Broyden mixing: rms(total) = 0.10847E-03 rms(broyden)= 0.10842E-03 rms(prec ) = 0.11372E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6684 8.7866 6.5437 4.2615 2.5905 2.5905 2.0484 1.4956 1.4956 1.1752 1.1752 1.0828 1.0828 1.1169 1.1169 0.3569 0.3569 0.8041 0.8041 0.8625 0.8625 0.4506 0.9586 0.8414 0.8414 0.8183 0.8183 0.6886 0.6886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.36722057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08473975 PAW double counting = 18877.58330748 -18733.10990487 entropy T*S EENTRO = 0.04952306 eigenvalues EBANDS = -2133.40293363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49764016 eV energy without entropy = -383.54716322 energy(sigma->0) = -383.51414785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3471625E-05 (-0.4448996E-07) number of electron 184.0000055 magnetization augmentation part 6.1473698 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13793.42314303 -Hartree energ DENC = -20150.36956718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08478160 PAW double counting = 18877.60659682 -18733.13319809 entropy T*S EENTRO = 0.04952254 eigenvalues EBANDS = -2133.40062796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49764363 eV energy without entropy = -383.54716618 energy(sigma->0) = -383.51415115 -------------------------------------------------------------------------------------------------------- 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 -57.6160 2 -57.4408 3 -57.9761 4 -57.6417 5 -57.5663 6 -58.0235 7 -93.0841 8 -93.5445 9 -93.0819 10 -92.8052 11 -92.7731 12 -93.1742 13 -93.5645 14 -93.1269 15 -92.8475 16 -92.8054 17 -79.3834 18 -79.7087 19 -80.4422 20 -80.2322 21 -79.4975 22 -79.7821 23 -80.5084 24 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-64.57021 -0.03189 -0.25942 -1.62201 augment 10.96208 10.24119 10.06444 -0.36252 1.47103 -0.02316 Kinetic 2745.94315 2741.87812 2720.37484 -7.73922 20.70407 3.73911 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1485735 -11.5535474 -11.9232152 0.2653937 -0.2103378 -0.3981598 in kB -1.9846658 -2.0567591 -2.1225672 0.0472453 -0.0374443 -0.0708803 external PRESSURE = -2.0546640 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 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-.519E-12 -.711E-13 -.149E-12 -.396E+02 0.590E+02 0.325E+02 0.128E-02 0.324E-03 -.743E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08132 10.58285 4.58275 -0.065094 0.033566 0.015453 7.63184 7.97343 3.85266 0.011660 0.066914 0.001034 3.72480 9.15998 3.10354 0.031856 0.004904 0.004783 19.73155 12.73967 7.60587 -0.016186 -0.054476 -0.000694 16.83306 11.57796 7.62668 -0.014426 0.006646 -0.000229 18.23164 15.47899 7.60006 -0.035416 0.003030 0.001124 7.69217 9.83684 3.95361 0.095897 0.036701 -0.004977 4.67892 10.75302 3.37170 -0.171836 0.046374 -0.041611 10.43866 10.83062 5.09655 -0.032076 -0.147777 0.039109 13.11557 9.53705 5.11204 -0.010612 0.027371 -0.055506 10.86795 8.48027 6.96903 0.035963 0.149363 -0.139391 18.54583 11.45853 6.89148 0.072279 -0.058976 0.023135 19.65997 14.46989 6.92854 -0.039617 0.002991 0.063859 19.45617 8.40450 6.83519 0.034698 0.094404 0.081418 17.50744 6.37894 5.77917 0.015785 0.119736 -0.039194 17.35212 7.28910 8.69262 0.130275 0.072585 0.407329 8.07025 10.49739 2.48435 -0.034584 -0.019557 0.008932 8.89325 10.24429 5.01682 0.081620 0.029478 -0.020317 5.40570 11.27068 1.95303 0.095428 -0.075351 0.124483 3.61099 11.97411 3.78054 0.528848 0.046634 -0.209282 18.47656 11.62181 5.24637 0.006986 0.013289 -0.002171 19.14171 9.96217 7.25903 -0.024505 0.080249 -0.033407 19.53895 14.24987 5.27363 0.022103 0.047045 -0.079236 21.08393 15.30052 7.16679 0.055341 0.182725 0.140900 11.48104 9.56800 5.72725 0.012226 0.091181 -0.059984 9.99413 9.23975 8.24281 -0.221999 -0.029052 -0.037774 13.78244 11.13258 5.20041 -0.198917 -0.021001 0.575043 18.09627 7.36582 7.11141 -0.013584 -0.113175 -0.270901 18.41251 7.67167 10.00855 -0.342275 -0.272686 -0.287586 18.55117 5.12390 5.21641 0.260223 0.068060 -0.248038 5.72943 10.01292 5.46070 0.012073 0.017803 -0.009358 6.31466 11.60278 4.94032 0.012514 -0.037667 -0.002537 7.30450 10.90371 2.02554 0.017131 -0.008834 0.003019 7.47620 7.51814 4.84037 -0.009825 -0.030862 0.041314 8.58272 7.59301 3.45235 0.022114 -0.018845 -0.010701 6.82870 7.63551 3.18316 -0.040041 -0.032254 -0.032202 2.92867 9.28642 2.35159 0.040858 -0.000694 0.034305 3.25784 8.80749 4.03800 0.008332 0.009066 -0.029591 4.39677 8.36111 2.75051 -0.039247 0.024282 0.009661 4.85211 11.73340 1.30854 -0.087079 0.065210 -0.083897 2.76718 11.72616 4.16496 -0.418640 -0.131598 0.192768 10.93551 11.23043 3.74890 -0.009647 -0.002118 0.027220 10.39856 12.00504 6.01593 0.000920 -0.001893 -0.011595 13.83285 8.48459 5.89990 -0.001971 0.016842 -0.013590 13.17647 9.19176 3.65439 -0.004051 0.012356 0.084197 9.92868 7.50487 6.35813 -0.059051 -0.071260 -0.022883 12.05055 7.80214 7.55232 0.082530 -0.063659 0.052539 9.04155 9.56443 8.07737 0.094763 -0.039552 0.013609 10.46775 9.84854 8.90132 0.069471 0.085562 0.096639 14.46224 11.42756 4.51198 0.194180 0.095359 -0.151975 13.95413 11.57596 6.11164 -0.033998 -0.162142 -0.403030 19.61189 12.77028 8.70259 -0.005298 0.009324 -0.001651 20.75266 12.36171 7.41793 -0.000531 0.011581 -0.007526 18.84963 12.46670 4.91637 -0.007896 -0.017493 0.007678 16.83653 11.38250 8.70949 -0.007102 0.000449 -0.000080 16.17405 10.83619 7.14954 -0.001478 -0.000432 0.011534 16.39771 12.57558 7.45931 -0.001719 -0.006864 0.005278 18.20739 16.48842 7.15797 -0.000303 -0.035107 0.024264 18.29678 15.58804 8.69595 -0.009449 0.002683 -0.058625 17.26849 14.99376 7.37320 0.039879 0.028279 0.018476 19.77985 14.99846 4.70325 -0.012471 -0.046715 0.029644 21.09536 16.00000 7.84359 -0.011066 -0.153510 -0.147858 19.80420 8.30701 5.38650 -0.005318 -0.012183 -0.032180 20.62918 7.99696 7.65927 0.019730 -0.014090 0.001692 16.25335 5.74386 6.27076 -0.024769 -0.003744 0.020670 17.26313 7.24055 4.58247 0.014785 -0.040246 0.072653 16.23292 8.27033 8.79722 -0.025771 0.001298 -0.005375 16.84766 5.89775 8.87758 -0.003626 -0.008128 -0.011677 18.60421 8.63880 10.22814 0.063885 0.278191 0.066902 19.21972 7.09024 10.20526 0.110308 -0.062199 0.028923 19.29381 5.34435 4.54435 -0.254327 -0.067383 0.226196 18.83685 4.36439 5.82955 0.001139 -0.020014 0.010845 ----------------------------------------------------------------------------------- total drift: 0.011372 -0.015668 -0.014121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4976436318 eV energy without entropy= -383.5471661753 energy(sigma->0) = -383.51415115 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.507 0.017 2.196 3 0.671 1.501 0.017 2.190 4 0.671 1.492 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.502 0.017 2.190 7 0.667 0.959 0.333 1.959 8 0.672 0.955 0.315 1.942 9 0.677 0.957 0.262 1.896 10 0.678 0.979 0.236 1.893 11 0.680 0.985 0.236 1.901 12 0.666 0.958 0.333 1.957 13 0.672 0.961 0.319 1.952 14 0.674 0.967 0.275 1.916 15 0.678 0.979 0.235 1.893 16 0.679 0.979 0.236 1.895 17 1.244 2.949 0.010 4.203 18 1.236 2.968 0.005 4.209 19 1.241 2.955 0.010 4.206 20 1.245 2.948 0.011 4.203 21 1.244 2.949 0.010 4.203 22 1.234 2.975 0.005 4.214 23 1.242 2.953 0.010 4.204 24 1.245 2.942 0.010 4.198 25 0.974 2.190 0.006 3.170 26 0.963 2.237 0.014 3.214 27 0.963 2.232 0.014 3.208 28 0.975 2.199 0.006 3.179 29 0.962 2.241 0.014 3.216 30 0.964 2.230 0.014 3.207 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 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 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.158 0.006 0.000 0.164 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 0.151 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 50 0.162 0.004 0.000 0.166 51 0.158 0.004 0.000 0.162 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 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.160 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.163 0.004 0.000 0.167 70 0.162 0.004 0.000 0.166 71 0.159 0.004 0.000 0.163 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.75 3.02 91.87 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 677.991 User time (sec): 607.318 System time (sec): 70.674 Elapsed time (sec): 679.178 Maximum memory used (kb): 1304432. Average memory used (kb): N/A Minor page faults: 399333 Major page faults: 0 Voluntary context switches: 12440