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 01:01:24 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.368 0.571 0.412- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.363 0.459 0.557- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.459 0.500 0.393- 37 1.10 38 1.10 39 1.10 8 1.87 4 0.624 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.591 0.527 0.503- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.344 0.544 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.239 0.547 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.220 0.401 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.581 0.560 0.388- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.574 0.434 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.77 16 0.641 0.331 0.317- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.357 0.601 0.599- 33 0.98 7 1.66 18 0.289 0.542 0.516- 9 1.64 7 1.65 19 0.442 0.617 0.506- 40 0.97 8 1.69 20 0.442 0.634 0.325- 41 0.98 8 1.67 21 0.532 0.598 0.383- 54 0.99 12 1.66 22 0.581 0.495 0.321- 12 1.64 14 1.64 23 0.563 0.725 0.376- 61 0.97 13 1.68 24 0.645 0.760 0.318- 62 0.97 13 1.66 25 0.219 0.469 0.591- 9 1.75 10 1.76 11 1.76 26 0.214 0.422 0.406- 48 1.02 49 1.02 11 1.72 27 0.146 0.500 0.719- 50 1.02 51 1.02 10 1.73 28 0.587 0.356 0.291- 14 1.73 16 1.75 15 1.77 29 0.683 0.377 0.265- 70 1.02 69 1.02 16 1.72 30 0.519 0.257 0.228- 71 1.02 72 1.02 15 1.72 31 0.358 0.535 0.360- 1 1.10 32 0.352 0.619 0.395- 1 1.11 33 0.387 0.619 0.589- 17 0.98 34 0.355 0.420 0.508- 2 1.10 35 0.348 0.445 0.621- 2 1.10 36 0.400 0.458 0.567- 2 1.10 37 0.495 0.510 0.390- 3 1.10 38 0.450 0.476 0.329- 3 1.10 39 0.454 0.465 0.448- 3 1.10 40 0.473 0.631 0.513- 19 0.97 41 0.473 0.634 0.312- 20 0.98 42 0.237 0.591 0.637- 9 1.49 43 0.210 0.575 0.485- 9 1.49 44 0.190 0.387 0.713- 10 1.49 45 0.228 0.490 0.765- 10 1.49 46 0.263 0.365 0.522- 11 1.49 47 0.182 0.356 0.543- 11 1.49 48 0.241 0.437 0.370- 26 1.02 49 0.186 0.446 0.384- 26 1.02 50 0.146 0.549 0.734- 27 1.02 51 0.118 0.486 0.685- 27 1.02 52 0.657 0.604 0.370- 4 1.10 53 0.622 0.623 0.277- 4 1.10 54 0.534 0.647 0.379- 21 0.99 55 0.623 0.501 0.506- 5 1.10 56 0.565 0.492 0.523- 5 1.10 57 0.592 0.568 0.553- 5 1.10 58 0.630 0.780 0.523- 6 1.10 59 0.671 0.716 0.514- 6 1.10 60 0.617 0.697 0.552- 6 1.10 61 0.552 0.771 0.373- 23 0.97 62 0.663 0.795 0.343- 24 0.97 63 0.527 0.433 0.220- 14 1.49 64 0.604 0.451 0.171- 14 1.49 65 0.563 0.249 0.376- 15 1.49 66 0.506 0.338 0.358- 15 1.49 67 0.651 0.337 0.414- 16 1.49 68 0.645 0.260 0.288- 16 1.49 69 0.696 0.418 0.296- 29 1.02 70 0.686 0.380 0.198- 29 1.02 71 0.497 0.280 0.187- 30 1.02 72 0.537 0.222 0.194- 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) 0.367746770 0.570774490 0.412143240 0.363246370 0.458940580 0.557471220 0.459277710 0.499765130 0.393134060 0.623561270 0.622034610 0.350816810 0.591197820 0.527386650 0.503357560 0.635682050 0.727418290 0.504635510 0.344402090 0.544192870 0.522625500 0.429387350 0.581062550 0.407587280 0.238984580 0.546991450 0.556960820 0.196834250 0.460501680 0.698742150 0.219826950 0.401087390 0.516108160 0.581179490 0.559512270 0.388397820 0.617582900 0.710339830 0.387441500 0.574434880 0.434497720 0.248309030 0.543272640 0.300087540 0.314705790 0.641481320 0.331069390 0.316593100 0.357468720 0.600922900 0.598735360 0.289369080 0.542305620 0.515779720 0.442031430 0.616708980 0.506440350 0.441557150 0.633692100 0.324974810 0.532092010 0.597774850 0.383038820 0.580836000 0.495046790 0.321048060 0.562696160 0.725281640 0.375935910 0.645345010 0.759694150 0.317594830 0.219263900 0.468774790 0.591220050 0.213749130 0.422346260 0.405661620 0.146375510 0.499554980 0.718830540 0.587004880 0.356498750 0.291272200 0.682562370 0.377307560 0.265387650 0.519453430 0.257060220 0.227948000 0.357666600 0.535062450 0.359814090 0.352055260 0.619120510 0.395067070 0.387331320 0.619253480 0.589097400 0.354577990 0.420364860 0.508147460 0.347545580 0.445114090 0.621152270 0.399579730 0.457708700 0.567378570 0.495207990 0.509600450 0.390024980 0.450316560 0.476152680 0.329448280 0.453554000 0.464585340 0.448321840 0.472913020 0.630550210 0.512996130 0.473400980 0.634197980 0.311875360 0.237227830 0.591103840 0.637237480 0.210070100 0.575047930 0.485367640 0.190124580 0.387461070 0.712918620 0.228359510 0.489720170 0.764679880 0.263090020 0.364597380 0.521939110 0.182244410 0.356487740 0.542715530 0.240755600 0.436984980 0.369657080 0.185734810 0.445739380 0.383503120 0.145615760 0.549184210 0.733801220 0.118335010 0.485795770 0.685232760 0.656781150 0.603629670 0.369593110 0.622455150 0.622657810 0.277213050 0.534051210 0.647150470 0.378504750 0.623251150 0.500852100 0.506036790 0.564980740 0.491943280 0.523464980 0.592045130 0.567964290 0.552834260 0.630427980 0.780189140 0.522794720 0.671272880 0.716012600 0.513982860 0.616718030 0.696866690 0.552400550 0.552223180 0.771089650 0.372984750 0.663217750 0.795454900 0.342638450 0.526782150 0.432594460 0.219530430 0.603685950 0.450614660 0.170851610 0.563301690 0.249382660 0.376002200 0.506489860 0.338192650 0.358136490 0.650805310 0.337173890 0.414120120 0.645327240 0.259627430 0.288449520 0.695844890 0.418079730 0.295760100 0.685552860 0.380218240 0.198069850 0.497248570 0.280227780 0.186950940 0.536849580 0.221548880 0.193958760 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) 0.36774677 0.57077449 0.41214324 0.36324637 0.45894058 0.55747122 0.45927771 0.49976513 0.39313406 0.62356127 0.62203461 0.35081681 0.59119782 0.52738665 0.50335756 0.63568205 0.72741829 0.50463551 0.34440209 0.54419287 0.52262550 0.42938735 0.58106255 0.40758728 0.23898458 0.54699145 0.55696082 0.19683425 0.46050168 0.69874215 0.21982695 0.40108739 0.51610816 0.58117949 0.55951227 0.38839782 0.61758290 0.71033983 0.38744150 0.57443488 0.43449772 0.24830903 0.54327264 0.30008754 0.31470579 0.64148132 0.33106939 0.31659310 0.35746872 0.60092290 0.59873536 0.28936908 0.54230562 0.51577972 0.44203143 0.61670898 0.50644035 0.44155715 0.63369210 0.32497481 0.53209201 0.59777485 0.38303882 0.58083600 0.49504679 0.32104806 0.56269616 0.72528164 0.37593591 0.64534501 0.75969415 0.31759483 0.21926390 0.46877479 0.59122005 0.21374913 0.42234626 0.40566162 0.14637551 0.49955498 0.71883054 0.58700488 0.35649875 0.29127220 0.68256237 0.37730756 0.26538765 0.51945343 0.25706022 0.22794800 0.35766660 0.53506245 0.35981409 0.35205526 0.61912051 0.39506707 0.38733132 0.61925348 0.58909740 0.35457799 0.42036486 0.50814746 0.34754558 0.44511409 0.62115227 0.39957973 0.45770870 0.56737857 0.49520799 0.50960045 0.39002498 0.45031656 0.47615268 0.32944828 0.45355400 0.46458534 0.44832184 0.47291302 0.63055021 0.51299613 0.47340098 0.63419798 0.31187536 0.23722783 0.59110384 0.63723748 0.21007010 0.57504793 0.48536764 0.19012458 0.38746107 0.71291862 0.22835951 0.48972017 0.76467988 0.26309002 0.36459738 0.52193911 0.18224441 0.35648774 0.54271553 0.24075560 0.43698498 0.36965708 0.18573481 0.44573938 0.38350312 0.14561576 0.54918421 0.73380122 0.11833501 0.48579577 0.68523276 0.65678115 0.60362967 0.36959311 0.62245515 0.62265781 0.27721305 0.53405121 0.64715047 0.37850475 0.62325115 0.50085210 0.50603679 0.56498074 0.49194328 0.52346498 0.59204513 0.56796429 0.55283426 0.63042798 0.78018914 0.52279472 0.67127288 0.71601260 0.51398286 0.61671803 0.69686669 0.55240055 0.55222318 0.77108965 0.37298475 0.66321775 0.79545490 0.34263845 0.52678215 0.43259446 0.21953043 0.60368595 0.45061466 0.17085161 0.56330169 0.24938266 0.37600220 0.50648986 0.33819265 0.35813649 0.65080531 0.33717389 0.41412012 0.64532724 0.25962743 0.28844952 0.69584489 0.41807973 0.29576010 0.68555286 0.38021824 0.19806985 0.49724857 0.28022778 0.18695094 0.53684958 0.22154888 0.19395876 position of ions in cartesian coordinates (Angst): 11.03240310 11.41548980 6.18214860 10.89739110 9.17881160 8.36206830 13.77833130 9.99530260 5.89701090 18.70683810 12.44069220 5.26225215 17.73593460 10.54773300 7.55036340 19.07046150 14.54836580 7.56953265 10.33206270 10.88385740 7.83938250 12.88162050 11.62125100 6.11380920 7.16953740 10.93982900 8.35441230 5.90502750 9.21003360 10.48113225 6.59480850 8.02174780 7.74162240 17.43538470 11.19024540 5.82596730 18.52748700 14.20679660 5.81162250 17.23304640 8.68995440 3.72463545 16.29817920 6.00175080 4.72058685 19.24443960 6.62138780 4.74889650 10.72406160 12.01845800 8.98103040 8.68107240 10.84611240 7.73669580 13.26094290 12.33417960 7.59660525 13.24671450 12.67384200 4.87462215 15.96276030 11.95549700 5.74558230 17.42508000 9.90093580 4.81572090 16.88088480 14.50563280 5.63903865 19.36035030 15.19388300 4.76392245 6.57791700 9.37549580 8.86830075 6.41247390 8.44692520 6.08492430 4.39126530 9.99109960 10.78245810 17.61014640 7.12997500 4.36908300 20.47687110 7.54615120 3.98081475 15.58360290 5.14120440 3.41922000 10.72999800 10.70124900 5.39721135 10.56165780 12.38241020 5.92600605 11.61993960 12.38506960 8.83646100 10.63733970 8.40729720 7.62221190 10.42636740 8.90228180 9.31728405 11.98739190 9.15417400 8.51067855 14.85623970 10.19200900 5.85037470 13.50949680 9.52305360 4.94172420 13.60662000 9.29170680 6.72482760 14.18739060 12.61100420 7.69494195 14.20202940 12.68395960 4.67813040 7.11683490 11.82207680 9.55856220 6.30210300 11.50095860 7.28051460 5.70373740 7.74922140 10.69377930 6.85078530 9.79440340 11.47019820 7.89270060 7.29194760 7.82908665 5.46733230 7.12975480 8.14073295 7.22266800 8.73969960 5.54485620 5.57204430 8.91478760 5.75254680 4.36847280 10.98368420 11.00701830 3.55005030 9.71591540 10.27849140 19.70343450 12.07259340 5.54389665 18.67365450 12.45315620 4.15819575 16.02153630 12.94300940 5.67757125 18.69753450 10.01704200 7.59055185 16.94942220 9.83886560 7.85197470 17.76135390 11.35928580 8.29251390 18.91283940 15.60378280 7.84192080 20.13818640 14.32025200 7.70974290 18.50154090 13.93733380 8.28600825 16.56669540 15.42179300 5.59477125 19.89653250 15.90909800 5.13957675 15.80346450 8.65188920 3.29295645 18.11057850 9.01229320 2.56277415 16.89905070 4.98765320 5.64003300 15.19469580 6.76385300 5.37204735 19.52415930 6.74347780 6.21180180 19.35981720 5.19254860 4.32674280 20.87534670 8.36159460 4.43640150 20.56658580 7.60436480 2.97104775 14.91745710 5.60455560 2.80426410 16.10548740 4.43097760 2.90938140 -------------------------------------------------------------------------------------------------------- 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 1508451. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2380 Maximum index for augmentation-charges 4247 (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 : 306 total energy-change (2. order) : 0.1627952E+04 (-0.4228006E+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 = 16329.45445884 -Hartree energ DENC = -21845.50461566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27716107 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01415021 eigenvalues EBANDS = -926.13936304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1627.95174361 eV energy without entropy = 1627.93759340 energy(sigma->0) = 1627.94702688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1324724E+04 (-0.1246353E+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 = 16329.45445884 -Hartree energ DENC = -21845.50461566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27716107 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02492991 eigenvalues EBANDS = -2250.82423948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.22778706 eV energy without entropy = 303.25271697 energy(sigma->0) = 303.23609703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6553317E+03 (-0.6497114E+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 = 16329.45445884 -Hartree energ DENC = -21845.50461566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27716107 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01948376 eigenvalues EBANDS = -2906.20034214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.10390194 eV energy without entropy = -352.12338570 energy(sigma->0) = -352.11039652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8077520E+02 (-0.8042858E+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 = 16329.45445884 -Hartree energ DENC = -21845.50461566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27716107 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03394208 eigenvalues EBANDS = -2986.99000452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.87910599 eV energy without entropy = -432.91304808 energy(sigma->0) = -432.89042002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1912273E+01 (-0.1908556E+01) number of electron 183.9999988 magnetization augmentation part 8.2857129 magnetization Broyden mixing: rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01 rms(prec ) = 0.44192E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -21845.50461566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27716107 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03415365 eigenvalues EBANDS = -2988.90248919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.79137909 eV energy without entropy = -434.82553274 energy(sigma->0) = -434.80276364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4580227E+02 (-0.1484025E+02) number of electron 183.9999995 magnetization augmentation part 6.4068787 magnetization Broyden mixing: rms(total) = 0.20784E+01 rms(broyden)= 0.20776E+01 rms(prec ) = 0.21162E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22270.01251700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.49687480 PAW double counting = 10131.00754663 -9985.51102388 entropy T*S EENTRO = 0.04424925 eigenvalues EBANDS = -2538.71040063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98910639 eV energy without entropy = -389.03335564 energy(sigma->0) = -389.00385614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3486079E+01 (-0.1251158E+01) number of electron 183.9999995 magnetization augmentation part 6.1112735 magnetization Broyden mixing: rms(total) = 0.10375E+01 rms(broyden)= 0.10373E+01 rms(prec ) = 0.10631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 1.2910 1.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22411.16673496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.71655470 PAW double counting = 15058.56992370 -14913.81875712 entropy T*S EENTRO = 0.05203544 eigenvalues EBANDS = -2401.55221352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50302731 eV energy without entropy = -385.55506275 energy(sigma->0) = -385.52037246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1411099E+01 (-0.3267496E+00) number of electron 183.9999995 magnetization augmentation part 6.2089228 magnetization Broyden mixing: rms(total) = 0.42891E+00 rms(broyden)= 0.42885E+00 rms(prec ) = 0.44768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.2577 1.0695 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22482.14636493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.65878506 PAW double counting = 17273.39482140 -17128.86149597 entropy T*S EENTRO = 0.01731956 eigenvalues EBANDS = -2332.85115813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09192857 eV energy without entropy = -384.10924814 energy(sigma->0) = -384.09770176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5715669E+00 (-0.6911193E-01) number of electron 183.9999994 magnetization augmentation part 6.1792699 magnetization Broyden mixing: rms(total) = 0.98271E-01 rms(broyden)= 0.98196E-01 rms(prec ) = 0.11837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.2863 1.0082 1.0082 1.2036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22563.32134037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.78956544 PAW double counting = 18944.10641812 -18799.88234337 entropy T*S EENTRO = 0.02435318 eigenvalues EBANDS = -2254.93317908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52036165 eV energy without entropy = -383.54471483 energy(sigma->0) = -383.52847937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.6090549E-01 (-0.1447723E-01) number of electron 183.9999994 magnetization augmentation part 6.1676562 magnetization Broyden mixing: rms(total) = 0.72174E-01 rms(broyden)= 0.72113E-01 rms(prec ) = 0.88514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 2.2704 1.3272 1.0046 1.0046 0.8491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22585.34579400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39021977 PAW double counting = 19032.41205233 -18888.14716202 entropy T*S EENTRO = 0.02666190 eigenvalues EBANDS = -2233.49159856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45945615 eV energy without entropy = -383.48611805 energy(sigma->0) = -383.46834345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2098743E-01 (-0.5100921E-02) number of electron 183.9999994 magnetization augmentation part 6.1657425 magnetization Broyden mixing: rms(total) = 0.53870E-01 rms(broyden)= 0.53805E-01 rms(prec ) = 0.69961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.0830 2.0830 1.1229 1.1229 0.8525 0.6357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22597.21901539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60121740 PAW double counting = 19032.34954607 -18888.03598871 entropy T*S EENTRO = 0.02672688 eigenvalues EBANDS = -2221.85711942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43846872 eV energy without entropy = -383.46519560 energy(sigma->0) = -383.44737768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2501906E-01 (-0.3301496E-02) number of electron 183.9999994 magnetization augmentation part 6.1671971 magnetization Broyden mixing: rms(total) = 0.33380E-01 rms(broyden)= 0.33278E-01 rms(prec ) = 0.47245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3420 2.4108 2.4108 1.0744 1.0744 0.9734 0.9734 0.4769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22616.13133030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90704341 PAW double counting = 19008.00921555 -18863.63018283 entropy T*S EENTRO = 0.02462921 eigenvalues EBANDS = -2203.28898916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41344966 eV energy without entropy = -383.43807888 energy(sigma->0) = -383.42165940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.9101381E-02 (-0.1974595E-02) number of electron 183.9999994 magnetization augmentation part 6.1637762 magnetization Broyden mixing: rms(total) = 0.19609E-01 rms(broyden)= 0.19551E-01 rms(prec ) = 0.31080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 2.8544 2.6064 0.9930 0.9930 1.0681 1.0681 0.9386 0.4559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22631.54402227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17651827 PAW double counting = 19001.21117463 -18856.80760603 entropy T*S EENTRO = 0.02592597 eigenvalues EBANDS = -2188.16250331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40434828 eV energy without entropy = -383.43027426 energy(sigma->0) = -383.41299028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1410668E-02 (-0.1154982E-02) number of electron 183.9999994 magnetization augmentation part 6.1605170 magnetization Broyden mixing: rms(total) = 0.14736E-01 rms(broyden)= 0.14721E-01 rms(prec ) = 0.22401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 3.2923 2.4961 1.2996 1.2996 0.9678 0.9678 0.9132 0.9132 0.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22645.35986854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36721655 PAW double counting = 18979.97131702 -18835.54765590 entropy T*S EENTRO = 0.02530808 eigenvalues EBANDS = -2174.55824061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40575895 eV energy without entropy = -383.43106703 energy(sigma->0) = -383.41419498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1027414E-01 (-0.5705463E-03) number of electron 183.9999994 magnetization augmentation part 6.1599073 magnetization Broyden mixing: rms(total) = 0.10038E-01 rms(broyden)= 0.10026E-01 rms(prec ) = 0.15196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4946 3.9270 2.4289 1.9762 1.1863 1.1863 1.0104 1.0104 0.8876 0.8876 0.4457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22654.80007910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44637367 PAW double counting = 18963.04222072 -18818.61150657 entropy T*S EENTRO = 0.02560597 eigenvalues EBANDS = -2165.21481222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41603309 eV energy without entropy = -383.44163906 energy(sigma->0) = -383.42456842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1368417E-01 (-0.3439027E-03) number of electron 183.9999994 magnetization augmentation part 6.1601139 magnetization Broyden mixing: rms(total) = 0.53384E-02 rms(broyden)= 0.53345E-02 rms(prec ) = 0.82053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5988 5.0573 2.4973 2.4973 1.1774 1.1774 1.0005 1.0005 0.9507 0.8911 0.8911 0.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22664.05217174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50461081 PAW double counting = 18951.63320324 -18807.19739149 entropy T*S EENTRO = 0.02560412 eigenvalues EBANDS = -2156.03973665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42971726 eV energy without entropy = -383.45532138 energy(sigma->0) = -383.43825197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8704822E-02 (-0.2141320E-03) number of electron 183.9999994 magnetization augmentation part 6.1600069 magnetization Broyden mixing: rms(total) = 0.50319E-02 rms(broyden)= 0.50293E-02 rms(prec ) = 0.63514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5679 5.3829 2.5851 2.4504 1.1350 1.1350 1.1190 0.9741 0.9741 0.9163 0.9163 0.7810 0.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22668.32445951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52012468 PAW double counting = 18948.34483639 -18803.90734540 entropy T*S EENTRO = 0.02554329 eigenvalues EBANDS = -2151.79328598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43842208 eV energy without entropy = -383.46396537 energy(sigma->0) = -383.44693651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5751451E-02 (-0.5933248E-04) number of electron 183.9999994 magnetization augmentation part 6.1598444 magnetization Broyden mixing: rms(total) = 0.34876E-02 rms(broyden)= 0.34858E-02 rms(prec ) = 0.45594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6466 5.9306 2.8575 2.4092 1.4538 1.4538 1.0295 1.0295 0.9866 0.9866 1.0657 0.8782 0.8782 0.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22669.36621608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51390756 PAW double counting = 18951.92002743 -18807.48127256 entropy T*S EENTRO = 0.02550033 eigenvalues EBANDS = -2150.75228465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44417353 eV energy without entropy = -383.46967386 energy(sigma->0) = -383.45267364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.7096260E-02 (-0.3712129E-04) number of electron 183.9999994 magnetization augmentation part 6.1595052 magnetization Broyden mixing: rms(total) = 0.18497E-02 rms(broyden)= 0.18491E-02 rms(prec ) = 0.25976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7093 6.8772 3.1931 2.2413 2.2413 1.2275 1.2275 0.9664 0.9664 0.9731 0.9731 0.8962 0.8962 0.8044 0.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22670.55247694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50834240 PAW double counting = 18959.22924665 -18814.78988298 entropy T*S EENTRO = 0.02549584 eigenvalues EBANDS = -2149.56815920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45126979 eV energy without entropy = -383.47676564 energy(sigma->0) = -383.45976841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3424601E-02 (-0.1746366E-04) number of electron 183.9999994 magnetization augmentation part 6.1594280 magnetization Broyden mixing: rms(total) = 0.14154E-02 rms(broyden)= 0.14151E-02 rms(prec ) = 0.18831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7639 7.2849 3.5386 2.3554 2.3554 1.3603 1.3603 0.9993 0.9993 0.9968 0.9968 1.0875 0.9260 0.9260 0.8261 0.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.04844064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50240015 PAW double counting = 18960.89316201 -18816.45285311 entropy T*S EENTRO = 0.02549072 eigenvalues EBANDS = -2149.07061797 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45469439 eV energy without entropy = -383.48018511 energy(sigma->0) = -383.46319130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2768570E-02 (-0.1835252E-04) number of electron 183.9999994 magnetization augmentation part 6.1594866 magnetization Broyden mixing: rms(total) = 0.99470E-03 rms(broyden)= 0.99412E-03 rms(prec ) = 0.12442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7669 7.6979 3.7959 2.4319 2.4319 1.3290 1.3290 0.9417 0.9417 1.0202 1.0202 1.0599 1.0599 0.9658 0.9658 0.8330 0.4461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.14660269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49587756 PAW double counting = 18960.37608697 -18815.93545443 entropy T*S EENTRO = 0.02547480 eigenvalues EBANDS = -2148.96900961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45746296 eV energy without entropy = -383.48293776 energy(sigma->0) = -383.46595456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.7983560E-03 (-0.2804773E-05) number of electron 183.9999994 magnetization augmentation part 6.1594131 magnetization Broyden mixing: rms(total) = 0.66338E-03 rms(broyden)= 0.66318E-03 rms(prec ) = 0.86217E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8196 7.9853 4.2503 2.5882 2.5882 1.4483 1.4483 1.3136 1.3136 0.9781 0.9781 0.4461 1.0182 1.0182 0.9589 0.8952 0.8952 0.8090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.24399728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49572668 PAW double counting = 18960.25875763 -18815.81822481 entropy T*S EENTRO = 0.02547103 eigenvalues EBANDS = -2148.87215901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45826132 eV energy without entropy = -383.48373235 energy(sigma->0) = -383.46675166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8581286E-03 (-0.5339457E-05) number of electron 183.9999994 magnetization augmentation part 6.1593841 magnetization Broyden mixing: rms(total) = 0.50321E-03 rms(broyden)= 0.50279E-03 rms(prec ) = 0.59943E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8177 8.1644 4.8610 2.5920 2.5920 1.9074 1.1539 1.1539 1.2251 1.2251 0.4461 0.9458 0.9458 1.0016 1.0016 0.9354 0.9354 0.8157 0.8157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.23255691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49401797 PAW double counting = 18959.56523190 -18815.12468252 entropy T*S EENTRO = 0.02546204 eigenvalues EBANDS = -2148.88275636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45911945 eV energy without entropy = -383.48458149 energy(sigma->0) = -383.46760679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1984162E-03 (-0.5952136E-06) number of electron 183.9999994 magnetization augmentation part 6.1593880 magnetization Broyden mixing: rms(total) = 0.38563E-03 rms(broyden)= 0.38557E-03 rms(prec ) = 0.46077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8258 8.3069 5.1225 2.8317 2.5299 2.0298 1.2040 1.2040 1.2819 1.2819 0.9787 0.9787 0.4461 1.0054 1.0054 0.9559 0.9559 0.8888 0.8888 0.7937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.23897791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49385595 PAW double counting = 18959.58180983 -18815.14139679 entropy T*S EENTRO = 0.02545869 eigenvalues EBANDS = -2148.87623209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45931786 eV energy without entropy = -383.48477656 energy(sigma->0) = -383.46780410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1612513E-03 (-0.6749848E-06) number of electron 183.9999994 magnetization augmentation part 6.1594041 magnetization Broyden mixing: rms(total) = 0.18060E-03 rms(broyden)= 0.18035E-03 rms(prec ) = 0.24884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8297 8.4124 5.4749 2.9609 2.4717 2.1458 1.3402 1.3402 1.1065 1.1065 0.4461 1.0022 1.0022 1.1489 1.1489 0.9952 0.9952 0.9120 0.9120 0.8179 0.8539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.23937338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49383620 PAW double counting = 18959.34001532 -18814.89962357 entropy T*S EENTRO = 0.02545474 eigenvalues EBANDS = -2148.87595286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45947912 eV energy without entropy = -383.48493386 energy(sigma->0) = -383.46796403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1080040E-03 (-0.2863406E-06) number of electron 183.9999994 magnetization augmentation part 6.1593961 magnetization Broyden mixing: rms(total) = 0.14997E-03 rms(broyden)= 0.14990E-03 rms(prec ) = 0.19069E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8769 8.5530 5.8651 3.3429 2.4743 2.4743 1.5224 1.5224 1.1262 1.1262 1.2778 1.2778 0.4461 0.9847 0.9847 1.0077 1.0077 0.9085 0.9085 0.9469 0.8574 0.8004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.24031576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49383489 PAW double counting = 18959.36930984 -18814.92899120 entropy T*S EENTRO = 0.02545187 eigenvalues EBANDS = -2148.87504120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45958712 eV energy without entropy = -383.48503899 energy(sigma->0) = -383.46807108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.8083936E-04 (-0.2832434E-06) number of electron 183.9999994 magnetization augmentation part 6.1593898 magnetization Broyden mixing: rms(total) = 0.10036E-03 rms(broyden)= 0.10033E-03 rms(prec ) = 0.11937E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8990 8.7012 6.1342 3.7400 2.6457 2.3962 1.9425 1.1431 1.1431 1.3505 1.3505 0.4461 0.9816 0.9816 1.2002 1.2002 1.0031 1.0031 0.9345 0.9345 0.8690 0.8690 0.8070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.24255866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49390916 PAW double counting = 18959.28965602 -18814.84934437 entropy T*S EENTRO = 0.02544948 eigenvalues EBANDS = -2148.87294403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45966796 eV energy without entropy = -383.48511744 energy(sigma->0) = -383.46815112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2670833E-04 (-0.1649006E-06) number of electron 183.9999994 magnetization augmentation part 6.1593920 magnetization Broyden mixing: rms(total) = 0.11135E-03 rms(broyden)= 0.11130E-03 rms(prec ) = 0.12040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9147 8.7710 6.4734 4.0249 2.6075 2.6075 2.0055 1.4866 1.4866 1.1218 1.1218 1.2728 1.2728 0.4461 0.9770 0.9770 1.0047 1.0047 0.9934 0.9934 0.8953 0.8953 0.8113 0.7869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.24597490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49395837 PAW double counting = 18959.29194461 -18814.85160118 entropy T*S EENTRO = 0.02544919 eigenvalues EBANDS = -2148.86963520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45969467 eV energy without entropy = -383.48514386 energy(sigma->0) = -383.46817773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1121327E-04 (-0.5940630E-07) number of electron 183.9999994 magnetization augmentation part 6.1593915 magnetization Broyden mixing: rms(total) = 0.72579E-04 rms(broyden)= 0.72557E-04 rms(prec ) = 0.78789E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9283 8.8700 6.7648 4.4169 2.6603 2.6099 2.1631 1.5563 1.5563 1.1750 1.1750 1.2992 1.2992 0.4461 0.9772 0.9772 1.0190 1.0190 0.9768 0.9768 0.8984 0.8984 0.8031 0.8713 0.8713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.24548932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49404225 PAW double counting = 18959.37823996 -18814.93790726 entropy T*S EENTRO = 0.02544893 eigenvalues EBANDS = -2148.87020489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45970588 eV energy without entropy = -383.48515481 energy(sigma->0) = -383.46818886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5656910E-05 (-0.4140466E-07) number of electron 183.9999994 magnetization augmentation part 6.1593915 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.45445884 -Hartree energ DENC = -22671.24349301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49399535 PAW double counting = 18959.39316278 -18814.95281494 entropy T*S EENTRO = 0.02544832 eigenvalues EBANDS = -2148.87217447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45971154 eV energy without entropy = -383.48515985 energy(sigma->0) = -383.46819431 -------------------------------------------------------------------------------------------------------- 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 -57.1452 2 -57.1899 3 -57.2053 4 -58.0636 5 -57.9716 6 -58.3955 7 -92.8240 8 -92.9078 9 -92.9886 10 -92.7674 11 -92.7343 12 -93.6785 13 -93.9995 14 -93.5200 15 -93.1912 16 -93.2742 17 -79.1539 18 -79.5811 19 -79.8769 20 -79.5448 21 -80.1553 22 -80.2551 23 -81.0096 24 -80.6492 25 -71.8729 26 -72.1008 27 -72.2536 28 -72.3337 29 -72.7752 30 -72.6271 31 -41.2557 32 -41.1618 33 -43.2544 34 -41.0079 35 -40.9706 36 -41.0363 37 -41.0347 38 -41.1002 39 -41.0933 40 -44.2174 41 -43.8480 42 -39.7757 43 -39.6854 44 -39.8155 45 -39.8048 46 -39.7167 47 -39.7598 48 -42.8309 49 -42.8429 50 -42.9526 51 -42.9652 52 -42.2078 53 -42.1244 54 -44.0602 55 -41.7858 56 -41.7119 57 -41.8174 58 -42.2076 59 -42.1758 60 -42.1615 61 -45.2937 62 -45.0607 63 -40.2593 64 -40.2258 65 -40.2337 66 -40.1946 67 -40.2059 68 -40.2050 69 -43.5067 70 -43.4776 71 -43.3047 72 -43.3239 E-fermi : -5.1042 XC(G=0): -1.0272 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.5199 2.00000 2 -24.9441 2.00000 3 -24.7098 2.00000 4 -24.3845 2.00000 5 -24.1545 2.00000 6 -23.8927 2.00000 7 -23.7940 2.00000 8 -23.3597 2.00000 9 -20.9523 2.00000 10 -20.7477 2.00000 11 -20.4261 2.00000 12 -20.2528 2.00000 13 -19.9709 2.00000 14 -19.4398 2.00000 15 -17.7071 2.00000 16 -17.2230 2.00000 17 -16.8295 2.00000 18 -16.7269 2.00000 19 -16.2383 2.00000 20 -15.9184 2.00000 21 -14.2976 2.00000 22 -13.8804 2.00000 23 -13.3877 2.00000 24 -13.1654 2.00000 25 -13.0828 2.00000 26 -12.8060 2.00000 27 -12.6965 2.00000 28 -12.6663 2.00000 29 -12.2662 2.00000 30 -12.0764 2.00000 31 -11.9151 2.00000 32 -11.7313 2.00000 33 -11.7036 2.00000 34 -11.4280 2.00000 35 -11.3348 2.00000 36 -11.2425 2.00000 37 -11.0487 2.00000 38 -10.6739 2.00000 39 -10.5167 2.00000 40 -10.3189 2.00000 41 -10.2864 2.00000 42 -10.1634 2.00000 43 -10.0029 2.00000 44 -9.8920 2.00000 45 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-0.00000 98 -0.2304 -0.00000 99 -0.0864 -0.00000 100 0.0452 -0.00000 101 0.0659 -0.00000 102 0.0874 -0.00000 103 0.1300 -0.00000 104 0.2566 0.00000 105 0.3030 0.00000 106 0.3439 0.00000 107 0.3868 0.00000 108 0.4627 0.00000 109 0.5024 0.00000 110 0.5278 0.00000 111 0.5536 0.00000 112 0.6187 0.00000 113 0.6302 0.00000 114 0.6989 0.00000 115 0.7016 0.00000 116 0.7304 0.00000 117 0.7653 0.00000 118 0.8115 0.00000 119 0.8495 0.00000 120 0.8759 0.00000 121 0.8881 0.00000 122 0.9138 0.00000 123 0.9537 0.00000 124 0.9649 0.00000 125 0.9767 0.00000 126 1.0200 0.00000 127 1.0413 0.00000 128 1.0684 0.00000 129 1.1025 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.153 13.501 0.001 -0.003 -0.002 -0.002 0.009 0.005 13.501 17.951 0.001 -0.004 -0.002 -0.002 0.012 0.007 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7.83938 -0.121467 -0.034817 0.009331 12.88162 11.62125 6.11381 -0.174648 -0.009875 0.075546 7.16954 10.93983 8.35441 -0.074099 -0.160825 0.043222 5.90503 9.21003 10.48113 -0.033297 0.058276 -0.088458 6.59481 8.02175 7.74162 -0.027937 0.087352 -0.017388 17.43538 11.19025 5.82597 0.002893 0.005442 -0.006065 18.52749 14.20680 5.81162 0.104264 0.041387 0.011348 17.23305 8.68995 3.72464 -0.020172 0.072577 -0.048386 16.29818 6.00175 4.72059 0.073218 0.106847 0.167749 19.24444 6.62139 4.74890 0.071847 -0.000089 0.013353 10.72406 12.01846 8.98103 -0.015819 0.003320 0.013144 8.68107 10.84611 7.73670 0.093180 0.026437 -0.025680 13.26094 12.33418 7.59661 0.034853 -0.049158 -0.017454 13.24671 12.67384 4.87462 0.058376 -0.048008 0.002221 15.96276 11.95550 5.74558 -0.075293 0.528546 -0.015887 17.42508 9.90094 4.81572 0.018769 0.076734 0.052163 16.88088 14.50563 5.63904 0.013460 0.019523 0.000919 19.36035 15.19388 4.76392 -0.012161 0.015066 0.012158 6.57792 9.37550 8.86830 0.031990 0.062543 -0.007757 6.41247 8.44693 6.08492 -0.010582 -0.025460 0.002265 4.39127 9.99110 10.78246 -0.003194 -0.006061 0.017342 17.61015 7.12998 4.36908 -0.082405 -0.068363 0.015285 20.47687 7.54615 3.98081 -0.044739 -0.011636 0.048304 15.58360 5.14120 3.41922 -0.033691 -0.060535 -0.170138 10.73000 10.70125 5.39721 0.007128 -0.004750 0.012424 10.56166 12.38241 5.92601 0.024343 -0.026797 0.014445 11.61994 12.38507 8.83646 0.033091 0.013196 -0.005267 10.63734 8.40730 7.62221 -0.012554 -0.005132 -0.014952 10.42637 8.90228 9.31728 -0.015106 0.002371 0.007854 11.98739 9.15417 8.51068 0.005660 -0.000446 0.005344 14.85624 10.19201 5.85037 -0.226337 -0.126581 0.026669 13.50950 9.52305 4.94172 -0.153082 -0.115422 0.030985 13.60662 9.29171 6.72483 -0.166369 -0.032636 -0.086441 14.18739 12.61100 7.69494 -0.012990 -0.066906 0.015931 14.20203 12.68396 4.67813 -0.127311 -0.113323 -0.103652 7.11683 11.82208 9.55856 0.008913 0.027513 0.007649 6.30210 11.50096 7.28051 0.001482 0.018839 -0.015962 5.70374 7.74922 10.69378 0.007981 -0.020365 0.010378 6.85079 9.79440 11.47020 0.016756 0.007943 0.024532 7.89270 7.29195 7.82909 0.019791 -0.020980 -0.008002 5.46733 7.12975 8.14073 -0.007755 -0.009604 0.004533 7.22267 8.73970 5.54486 -0.002342 0.008812 0.005712 5.57204 8.91479 5.75255 0.029424 -0.006106 0.012382 4.36847 10.98368 11.00702 0.005618 -0.021011 -0.011180 3.55005 9.71592 10.27849 0.039200 0.011167 0.016870 19.70343 12.07259 5.54390 0.181330 0.029016 -0.019405 18.67365 12.45316 4.15820 0.029713 0.001483 -0.011961 16.02154 12.94301 5.67757 0.304032 -0.167416 0.051246 18.69753 10.01704 7.59055 0.051131 -0.045318 0.060284 16.94942 9.83887 7.85197 0.005443 0.023678 -0.031070 17.76135 11.35929 8.29251 0.005599 0.010995 0.009524 18.91284 15.60378 7.84192 -0.001902 0.003353 0.001796 20.13819 14.32025 7.70974 0.000324 -0.001722 -0.001274 18.50154 13.93733 8.28601 -0.003419 -0.002588 0.007501 16.56670 15.42179 5.59477 -0.017816 0.032755 -0.006311 19.89653 15.90910 5.13958 -0.011152 -0.007941 -0.009778 15.80346 8.65189 3.29296 0.015850 -0.007994 0.006406 18.11058 9.01229 2.56277 -0.004407 -0.004660 0.003374 16.89905 4.98765 5.64003 -0.014967 0.016492 -0.022821 15.19470 6.76385 5.37205 0.022992 -0.015937 -0.025557 19.52416 6.74348 6.21180 -0.007441 0.003893 -0.008199 19.35982 5.19255 4.32674 0.000242 0.015568 0.001264 20.87535 8.36159 4.43640 0.013590 0.000271 -0.003046 20.56659 7.60436 2.97105 0.005917 0.006954 -0.036933 14.91746 5.60456 2.80426 -0.000409 -0.014114 0.024605 16.10549 4.43098 2.90938 -0.012543 0.014359 0.026321 ----------------------------------------------------------------------------------- total drift: -0.026100 -0.005040 0.003334 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4597115376 eV energy without entropy= -383.4851598547 energy(sigma->0) = -383.46819431 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.495 0.013 2.179 2 0.672 1.504 0.017 2.194 3 0.673 1.509 0.017 2.200 4 0.672 1.500 0.013 2.185 5 0.672 1.507 0.017 2.196 6 0.671 1.505 0.017 2.193 7 0.667 0.957 0.332 1.956 8 0.674 0.958 0.313 1.944 9 0.673 0.965 0.275 1.912 10 0.679 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.665 0.963 0.340 1.968 13 0.672 0.959 0.317 1.948 14 0.672 0.965 0.278 1.915 15 0.678 0.982 0.236 1.897 16 0.679 0.979 0.239 1.896 17 1.245 2.946 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.244 2.943 0.010 4.197 20 1.248 2.937 0.011 4.196 21 1.244 2.956 0.010 4.210 22 1.230 2.989 0.004 4.223 23 1.240 2.958 0.010 4.207 24 1.245 2.944 0.010 4.200 25 0.975 2.188 0.006 3.169 26 0.961 2.241 0.014 3.215 27 0.964 2.232 0.014 3.209 28 0.974 2.196 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.237 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.153 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 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 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.163 53 0.158 0.002 0.000 0.160 54 0.144 0.006 0.000 0.151 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 0.161 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 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.09 55.81 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508451. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 312.592 User time (sec): 307.873 System time (sec): 4.719 Elapsed time (sec): 312.674 Maximum memory used (kb): 2891452. Average memory used (kb): N/A Minor page faults: 237785 Major page faults: 0 Voluntary context switches: 3457