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 00:14:32 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 0.370 0.576 0.412- 31 1.10 32 1.10 8 1.87 7 1.88 2 0.365 0.464 0.557- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.461 0.504 0.393- 37 1.07 39 1.08 38 1.09 8 1.87 4 0.621 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.86 5 0.589 0.523 0.504- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.634 0.723 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.346 0.549 0.522- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.432 0.585 0.407- 20 1.68 19 1.70 3 1.87 1 1.87 9 0.241 0.552 0.557- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.199 0.465 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.222 0.406 0.516- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.580 0.555 0.389- 22 1.64 21 1.65 5 1.86 4 1.86 13 0.616 0.706 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.572 0.430 0.249- 63 1.49 64 1.49 22 1.64 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.640 0.326 0.317- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.359 0.606 0.598- 33 0.98 7 1.66 18 0.291 0.547 0.515- 9 1.64 7 1.65 19 0.444 0.622 0.506- 40 0.97 8 1.70 20 0.444 0.639 0.324- 41 0.98 8 1.68 21 0.531 0.594 0.383- 54 0.98 12 1.65 22 0.579 0.490 0.321- 12 1.64 14 1.64 23 0.561 0.720 0.376- 61 0.97 13 1.69 24 0.643 0.755 0.318- 62 0.97 13 1.66 25 0.221 0.474 0.591- 9 1.74 10 1.75 11 1.76 26 0.216 0.427 0.405- 48 1.02 49 1.02 11 1.72 27 0.148 0.504 0.718- 50 1.02 51 1.02 10 1.73 28 0.585 0.352 0.292- 14 1.73 16 1.76 15 1.76 29 0.681 0.372 0.266- 69 1.02 70 1.02 16 1.72 30 0.517 0.252 0.228- 72 1.02 71 1.02 15 1.72 31 0.360 0.540 0.359- 1 1.10 32 0.354 0.624 0.395- 1 1.10 33 0.389 0.624 0.589- 17 0.98 34 0.356 0.425 0.508- 2 1.10 35 0.349 0.450 0.621- 2 1.10 36 0.401 0.463 0.567- 2 1.10 37 0.496 0.514 0.390- 3 1.07 38 0.452 0.481 0.329- 3 1.09 39 0.456 0.470 0.448- 3 1.08 40 0.475 0.636 0.513- 19 0.97 41 0.475 0.640 0.312- 20 0.98 42 0.239 0.596 0.637- 9 1.50 43 0.212 0.580 0.485- 9 1.49 44 0.192 0.392 0.713- 10 1.49 45 0.230 0.494 0.764- 10 1.49 46 0.265 0.369 0.522- 11 1.49 47 0.184 0.361 0.542- 11 1.49 48 0.243 0.442 0.369- 26 1.02 49 0.188 0.450 0.383- 26 1.02 50 0.147 0.554 0.733- 27 1.02 51 0.120 0.491 0.685- 27 1.02 52 0.655 0.599 0.370- 4 1.10 53 0.621 0.618 0.278- 4 1.10 54 0.532 0.643 0.379- 21 0.98 55 0.621 0.496 0.506- 5 1.10 56 0.563 0.487 0.524- 5 1.10 57 0.590 0.563 0.553- 5 1.10 58 0.629 0.775 0.523- 6 1.10 59 0.669 0.711 0.514- 6 1.10 60 0.615 0.692 0.553- 6 1.10 61 0.550 0.766 0.373- 23 0.97 62 0.661 0.791 0.343- 24 0.97 63 0.525 0.428 0.220- 14 1.49 64 0.602 0.446 0.171- 14 1.49 65 0.561 0.245 0.376- 15 1.49 66 0.505 0.333 0.358- 15 1.49 67 0.649 0.332 0.414- 16 1.49 68 0.643 0.255 0.289- 16 1.49 69 0.694 0.413 0.296- 29 1.02 70 0.684 0.375 0.198- 29 1.02 71 0.495 0.275 0.187- 30 1.02 72 0.535 0.217 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) 0.369545690 0.575666620 0.411667580 0.365175220 0.463697330 0.557114540 0.461126600 0.503729540 0.392809370 0.621482240 0.617121840 0.351255740 0.589230880 0.522632760 0.503655510 0.633790000 0.722629440 0.505000080 0.346211290 0.548898000 0.522309480 0.431556220 0.585189760 0.407226770 0.240816610 0.551574230 0.556680470 0.198671560 0.465337180 0.698176400 0.221707450 0.405986770 0.515723880 0.579519000 0.554639870 0.388830380 0.615751220 0.705599190 0.387834430 0.572470820 0.429673120 0.248599890 0.541409110 0.295332590 0.315263750 0.639643510 0.326249710 0.316968260 0.359390020 0.605670120 0.598393560 0.291326750 0.547186610 0.515380480 0.443882560 0.621791570 0.506255880 0.443580940 0.638648740 0.324256070 0.531199590 0.593504170 0.383250200 0.578990240 0.490253950 0.321493510 0.560708940 0.720454670 0.376299770 0.643484600 0.754889410 0.318016600 0.221161870 0.473590270 0.590833450 0.215649890 0.427253690 0.405378230 0.148256970 0.504314870 0.718399270 0.585074680 0.351635930 0.291689010 0.680700650 0.372428140 0.265818090 0.517484110 0.252148200 0.228200630 0.359553530 0.539852210 0.359429900 0.353868660 0.623960450 0.394675600 0.389253750 0.624076360 0.588723140 0.356469060 0.425157150 0.507735910 0.349438830 0.449912450 0.620787810 0.401488590 0.462500560 0.566978970 0.496105210 0.513594580 0.389693740 0.452334550 0.481237980 0.329238060 0.455569460 0.469655540 0.447739050 0.474810330 0.635609450 0.512603560 0.475484020 0.639738980 0.311629340 0.239121370 0.595907370 0.636906880 0.211970570 0.579838790 0.484998420 0.191994800 0.392200550 0.712543320 0.230243540 0.494499390 0.764302090 0.265010230 0.369366080 0.521562110 0.184125820 0.361220640 0.542330460 0.242636440 0.441746870 0.369255250 0.187615010 0.450495590 0.383113400 0.147493620 0.553910340 0.733414300 0.120225410 0.490579680 0.684841160 0.654719370 0.598806750 0.370028470 0.620550280 0.617878830 0.277652200 0.531708280 0.642500660 0.378659450 0.621339750 0.496108740 0.506295970 0.563125810 0.487126610 0.523920190 0.590160090 0.563168450 0.553238710 0.628540870 0.775408140 0.523197430 0.669379390 0.711232130 0.514385880 0.614828030 0.692078650 0.552797990 0.550348640 0.766347440 0.373390130 0.661318150 0.790637620 0.343039870 0.524929820 0.427811660 0.219971660 0.601789980 0.445813340 0.171266670 0.561419730 0.244633100 0.376362500 0.504679470 0.333365240 0.358466580 0.648918090 0.332367140 0.414455310 0.643424690 0.254860550 0.288848180 0.693932000 0.413290130 0.296150660 0.683659700 0.375448310 0.198414930 0.495377970 0.275487290 0.187349530 0.534960150 0.216776230 0.194375550 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) 0.36954569 0.57566662 0.41166758 0.36517522 0.46369733 0.55711454 0.46112660 0.50372954 0.39280937 0.62148224 0.61712184 0.35125574 0.58923088 0.52263276 0.50365551 0.63379000 0.72262944 0.50500008 0.34621129 0.54889800 0.52230948 0.43155622 0.58518976 0.40722677 0.24081661 0.55157423 0.55668047 0.19867156 0.46533718 0.69817640 0.22170745 0.40598677 0.51572388 0.57951900 0.55463987 0.38883038 0.61575122 0.70559919 0.38783443 0.57247082 0.42967312 0.24859989 0.54140911 0.29533259 0.31526375 0.63964351 0.32624971 0.31696826 0.35939002 0.60567012 0.59839356 0.29132675 0.54718661 0.51538048 0.44388256 0.62179157 0.50625588 0.44358094 0.63864874 0.32425607 0.53119959 0.59350417 0.38325020 0.57899024 0.49025395 0.32149351 0.56070894 0.72045467 0.37629977 0.64348460 0.75488941 0.31801660 0.22116187 0.47359027 0.59083345 0.21564989 0.42725369 0.40537823 0.14825697 0.50431487 0.71839927 0.58507468 0.35163593 0.29168901 0.68070065 0.37242814 0.26581809 0.51748411 0.25214820 0.22820063 0.35955353 0.53985221 0.35942990 0.35386866 0.62396045 0.39467560 0.38925375 0.62407636 0.58872314 0.35646906 0.42515715 0.50773591 0.34943883 0.44991245 0.62078781 0.40148859 0.46250056 0.56697897 0.49610521 0.51359458 0.38969374 0.45233455 0.48123798 0.32923806 0.45556946 0.46965554 0.44773905 0.47481033 0.63560945 0.51260356 0.47548402 0.63973898 0.31162934 0.23912137 0.59590737 0.63690688 0.21197057 0.57983879 0.48499842 0.19199480 0.39220055 0.71254332 0.23024354 0.49449939 0.76430209 0.26501023 0.36936608 0.52156211 0.18412582 0.36122064 0.54233046 0.24263644 0.44174687 0.36925525 0.18761501 0.45049559 0.38311340 0.14749362 0.55391034 0.73341430 0.12022541 0.49057968 0.68484116 0.65471937 0.59880675 0.37002847 0.62055028 0.61787883 0.27765220 0.53170828 0.64250066 0.37865945 0.62133975 0.49610874 0.50629597 0.56312581 0.48712661 0.52392019 0.59016009 0.56316845 0.55323871 0.62854087 0.77540814 0.52319743 0.66937939 0.71123213 0.51438588 0.61482803 0.69207865 0.55279799 0.55034864 0.76634744 0.37339013 0.66131815 0.79063762 0.34303987 0.52492982 0.42781166 0.21997166 0.60178998 0.44581334 0.17126667 0.56141973 0.24463310 0.37636250 0.50467947 0.33336524 0.35846658 0.64891809 0.33236714 0.41445531 0.64342469 0.25486055 0.28884818 0.69393200 0.41329013 0.29615066 0.68365970 0.37544831 0.19841493 0.49537797 0.27548729 0.18734953 0.53496015 0.21677623 0.19437555 position of ions in cartesian coordinates (Angst): 11.08637070 11.51333240 6.17501370 10.95525660 9.27394660 8.35671810 13.83379800 10.07459080 5.89214055 18.64446720 12.34243680 5.26883610 17.67692640 10.45265520 7.55483265 19.01370000 14.45258880 7.57500120 10.38633870 10.97796000 7.83464220 12.94668660 11.70379520 6.10840155 7.22449830 11.03148460 8.35020705 5.96014680 9.30674360 10.47264600 6.65122350 8.11973540 7.73585820 17.38557000 11.09279740 5.83245570 18.47253660 14.11198380 5.81751645 17.17412460 8.59346240 3.72899835 16.24227330 5.90665180 4.72895625 19.18930530 6.52499420 4.75452390 10.78170060 12.11340240 8.97590340 8.73980250 10.94373220 7.73070720 13.31647680 12.43583140 7.59383820 13.30742820 12.77297480 4.86384105 15.93598770 11.87008340 5.74875300 17.36970720 9.80507900 4.82240265 16.82126820 14.40909340 5.64449655 19.30453800 15.09778820 4.77024900 6.63485610 9.47180540 8.86250175 6.46949670 8.54507380 6.08067345 4.44770910 10.08629740 10.77598905 17.55224040 7.03271860 4.37533515 20.42101950 7.44856280 3.98727135 15.52452330 5.04296400 3.42300945 10.78660590 10.79704420 5.39144850 10.61605980 12.47920900 5.92013400 11.67761250 12.48152720 8.83084710 10.69407180 8.50314300 7.61603865 10.48316490 8.99824900 9.31181715 12.04465770 9.25001120 8.50468455 14.88315630 10.27189160 5.84540610 13.57003650 9.62475960 4.93857090 13.66708380 9.39311080 6.71608575 14.24430990 12.71218900 7.68905340 14.26452060 12.79477960 4.67444010 7.17364110 11.91814740 9.55360320 6.35911710 11.59677580 7.27497630 5.75984400 7.84401100 10.68814980 6.90730620 9.88998780 11.46453135 7.95030690 7.38732160 7.82343165 5.52377460 7.22441280 8.13495690 7.27909320 8.83493740 5.53882875 5.62845030 9.00991180 5.74670100 4.42480860 11.07820680 11.00121450 3.60676230 9.81159360 10.27261740 19.64158110 11.97613500 5.55042705 18.61650840 12.35757660 4.16478300 15.95124840 12.85001320 5.67989175 18.64019250 9.92217480 7.59443955 16.89377430 9.74253220 7.85880285 17.70480270 11.26336900 8.29858065 18.85622610 15.50816280 7.84796145 20.08138170 14.22464260 7.71578820 18.44484090 13.84157300 8.29196985 16.51045920 15.32694880 5.60085195 19.83954450 15.81275240 5.14559805 15.74789460 8.55623320 3.29957490 18.05369940 8.91626680 2.56900005 16.84259190 4.89266200 5.64543750 15.14038410 6.66730480 5.37699870 19.46754270 6.64734280 6.21682965 19.30274070 5.09721100 4.33272270 20.81796000 8.26580260 4.44225990 20.50979100 7.50896620 2.97622395 14.86133910 5.50974580 2.81024295 16.04880450 4.33552460 2.91563325 -------------------------------------------------------------------------------------------------------- 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 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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 2393 Maximum index for augmentation-charges 4250 (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) : 0.1630930E+04 (-0.4228651E+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 = 16519.93932074 -Hartree energ DENC = -22033.32272530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50508772 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03370711 eigenvalues EBANDS = -926.07574421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1630.92959825 eV energy without entropy = 1630.89589113 energy(sigma->0) = 1630.91836254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326420E+04 (-0.1247014E+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 = 16519.93932074 -Hartree energ DENC = -22033.32272530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50508772 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02413238 eigenvalues EBANDS = -2252.43780759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 304.50969537 eV energy without entropy = 304.53382776 energy(sigma->0) = 304.51773950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6620325E+03 (-0.6569387E+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 = 16519.93932074 -Hartree energ DENC = -22033.32272530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50508772 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01884469 eigenvalues EBANDS = -2914.51330234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.52282231 eV energy without entropy = -357.54166700 energy(sigma->0) = -357.52910387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7558854E+02 (-0.7531012E+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 = 16519.93932074 -Hartree energ DENC = -22033.32272530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50508772 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03308937 eigenvalues EBANDS = -2990.11608464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.11135993 eV energy without entropy = -433.14444930 energy(sigma->0) = -433.12238972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1691121E+01 (-0.1687870E+01) number of electron 184.0000009 magnetization augmentation part 8.2974818 magnetization Broyden mixing: rms(total) = 0.42681E+01 rms(broyden)= 0.42656E+01 rms(prec ) = 0.44280E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22033.32272530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50508772 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03340800 eigenvalues EBANDS = -2991.80752384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80248049 eV energy without entropy = -434.83588849 energy(sigma->0) = -434.81361649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4603813E+02 (-0.1491758E+02) number of electron 184.0000001 magnetization augmentation part 6.4123608 magnetization Broyden mixing: rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01 rms(prec ) = 0.21202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1535 1.1535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22458.44737074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.75599262 PAW double counting = 10135.61263003 -9990.13115127 entropy T*S EENTRO = 0.04346045 eigenvalues EBANDS = -2540.77894134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.76435392 eV energy without entropy = -388.80781437 energy(sigma->0) = -388.77884074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3532090E+01 (-0.1239984E+01) number of electron 184.0000000 magnetization augmentation part 6.1176601 magnetization Broyden mixing: rms(total) = 0.10371E+01 rms(broyden)= 0.10369E+01 rms(prec ) = 0.10618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2930 1.2930 1.2930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22599.42359974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.97117046 PAW double counting = 15068.34695480 -14923.61172761 entropy T*S EENTRO = 0.04539463 eigenvalues EBANDS = -2403.74148308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.23226420 eV energy without entropy = -385.27765884 energy(sigma->0) = -385.24739575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1442976E+01 (-0.1849838E+00) number of electron 184.0000001 magnetization augmentation part 6.2138211 magnetization Broyden mixing: rms(total) = 0.41602E+00 rms(broyden)= 0.41598E+00 rms(prec ) = 0.43460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 2.3146 1.0833 1.0833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22672.40599740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.96587467 PAW double counting = 17306.24787079 -17161.73243217 entropy T*S EENTRO = 0.04741392 eigenvalues EBANDS = -2333.09304395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78928780 eV energy without entropy = -383.83670172 energy(sigma->0) = -383.80509244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5468722E+00 (-0.7384547E-01) number of electron 184.0000000 magnetization augmentation part 6.1818982 magnetization Broyden mixing: rms(total) = 0.13763E+00 rms(broyden)= 0.13728E+00 rms(prec ) = 0.15763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 2.3178 1.0728 1.0728 0.6944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22757.57674634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27274616 PAW double counting = 19018.48109873 -18874.28353092 entropy T*S EENTRO = 0.05072550 eigenvalues EBANDS = -2251.36773512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24241565 eV energy without entropy = -383.29314115 energy(sigma->0) = -383.25932415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.3553664E-01 (-0.6036768E-01) number of electron 184.0000001 magnetization augmentation part 6.1742503 magnetization Broyden mixing: rms(total) = 0.84152E-01 rms(broyden)= 0.83800E-01 rms(prec ) = 0.10096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 2.2533 1.4592 1.0462 1.0462 0.4663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22769.62559435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55536468 PAW double counting = 19043.79414229 -18899.56606470 entropy T*S EENTRO = 0.04158149 eigenvalues EBANDS = -2239.58733475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20687901 eV energy without entropy = -383.24846050 energy(sigma->0) = -383.22073951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.3355050E-01 (-0.2923834E-02) number of electron 184.0000000 magnetization augmentation part 6.1728443 magnetization Broyden mixing: rms(total) = 0.64484E-01 rms(broyden)= 0.64439E-01 rms(prec ) = 0.80214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2339 2.1470 1.8276 1.0728 1.0728 0.6417 0.6417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22786.26798500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84431270 PAW double counting = 19037.60148563 -18893.30496383 entropy T*S EENTRO = 0.04522982 eigenvalues EBANDS = -2223.27243415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17332851 eV energy without entropy = -383.21855832 energy(sigma->0) = -383.18840511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1912321E-01 (-0.2958541E-02) number of electron 184.0000001 magnetization augmentation part 6.1713591 magnetization Broyden mixing: rms(total) = 0.71807E-01 rms(broyden)= 0.71651E-01 rms(prec ) = 0.84389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2125 2.2441 2.2441 1.0912 1.0912 0.8610 0.6256 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22800.57521556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10104738 PAW double counting = 19030.61102503 -18886.27747854 entropy T*S EENTRO = 0.05164701 eigenvalues EBANDS = -2209.24625695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15420530 eV energy without entropy = -383.20585231 energy(sigma->0) = -383.17142097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2080593E-01 (-0.4751100E-02) number of electron 184.0000001 magnetization augmentation part 6.1688115 magnetization Broyden mixing: rms(total) = 0.38864E-01 rms(broyden)= 0.38639E-01 rms(prec ) = 0.49352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2378 2.5180 2.5180 1.1286 1.1286 0.9235 0.6598 0.6598 0.3659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22814.57690918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34391701 PAW double counting = 19024.73841550 -18880.37381705 entropy T*S EENTRO = 0.05219464 eigenvalues EBANDS = -2195.49822664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13339937 eV energy without entropy = -383.18559402 energy(sigma->0) = -383.15079759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2091295E-02 (-0.2342010E-02) number of electron 184.0000000 magnetization augmentation part 6.1686770 magnetization Broyden mixing: rms(total) = 0.27533E-01 rms(broyden)= 0.27409E-01 rms(prec ) = 0.36294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2155 2.5867 2.5867 1.0981 1.0981 0.9837 0.9837 0.6162 0.6162 0.3701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22827.45361287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51687867 PAW double counting = 19012.38108550 -18867.98558219 entropy T*S EENTRO = 0.05600576 eigenvalues EBANDS = -2182.82710930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13130808 eV energy without entropy = -383.18731384 energy(sigma->0) = -383.14997667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3294756E-02 (-0.1247870E-02) number of electron 184.0000001 magnetization augmentation part 6.1676170 magnetization Broyden mixing: rms(total) = 0.26144E-01 rms(broyden)= 0.26047E-01 rms(prec ) = 0.33341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 3.0655 2.6139 1.1817 1.1817 1.0567 1.0567 0.9947 0.5285 0.5285 0.3816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22834.09914804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59759852 PAW double counting = 19003.86199575 -18859.46204338 entropy T*S EENTRO = 0.05885256 eigenvalues EBANDS = -2176.27288458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13460284 eV energy without entropy = -383.19345540 energy(sigma->0) = -383.15422036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4574847E-02 (-0.7223889E-03) number of electron 184.0000001 magnetization augmentation part 6.1669551 magnetization Broyden mixing: rms(total) = 0.17752E-01 rms(broyden)= 0.17659E-01 rms(prec ) = 0.23462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2303 3.1986 2.5936 1.3392 1.3392 0.9908 0.9908 0.8303 0.8303 0.5183 0.5183 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22844.95545380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70431636 PAW double counting = 18985.50227706 -18841.08818434 entropy T*S EENTRO = 0.06446310 eigenvalues EBANDS = -2165.54762240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13917768 eV energy without entropy = -383.20364078 energy(sigma->0) = -383.16066538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5233384E-02 (-0.6469701E-03) number of electron 184.0000001 magnetization augmentation part 6.1657831 magnetization Broyden mixing: rms(total) = 0.12054E-01 rms(broyden)= 0.12044E-01 rms(prec ) = 0.16722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 3.6729 2.5112 1.6692 0.9565 0.9565 1.1905 1.0558 1.0558 0.5716 0.5716 0.5361 0.3860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22850.05531029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74446626 PAW double counting = 18983.40306510 -18838.99020246 entropy T*S EENTRO = 0.06589404 eigenvalues EBANDS = -2160.49335005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14441107 eV energy without entropy = -383.21030510 energy(sigma->0) = -383.16637574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6618313E-02 (-0.3443094E-03) number of electron 184.0000000 magnetization augmentation part 6.1655671 magnetization Broyden mixing: rms(total) = 0.19680E-01 rms(broyden)= 0.19624E-01 rms(prec ) = 0.22014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2108 3.8186 2.4836 1.4320 1.4320 1.0283 1.0283 0.8806 0.8806 0.6873 0.6873 0.4994 0.4994 0.3828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22855.10551562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77465872 PAW double counting = 18980.01667704 -18835.60048891 entropy T*S EENTRO = 0.06459334 eigenvalues EBANDS = -2155.48198029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15102938 eV energy without entropy = -383.21562272 energy(sigma->0) = -383.17256049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.9047270E-03 (-0.3057383E-03) number of electron 184.0000000 magnetization augmentation part 6.1655213 magnetization Broyden mixing: rms(total) = 0.11085E-01 rms(broyden)= 0.11068E-01 rms(prec ) = 0.13607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2612 4.2068 2.4252 1.7669 1.7669 1.0637 1.0637 0.9688 0.9688 0.7576 0.7576 0.5359 0.5359 0.3875 0.4510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22855.85120799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78081644 PAW double counting = 18979.78498151 -18835.36701157 entropy T*S EENTRO = 0.06551299 eigenvalues EBANDS = -2154.74605182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15193411 eV energy without entropy = -383.21744710 energy(sigma->0) = -383.17377177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1000740E-01 (-0.3589736E-03) number of electron 184.0000000 magnetization augmentation part 6.1649735 magnetization Broyden mixing: rms(total) = 0.95260E-02 rms(broyden)= 0.95058E-02 rms(prec ) = 0.10955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 5.0525 2.4498 2.4498 1.2766 1.2766 1.1874 1.0333 1.0333 0.8329 0.8329 0.6631 0.5300 0.5300 0.3868 0.4528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22860.53750187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79581991 PAW double counting = 18980.14675939 -18835.72680184 entropy T*S EENTRO = 0.06489946 eigenvalues EBANDS = -2150.08614289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16194150 eV energy without entropy = -383.22684096 energy(sigma->0) = -383.18357466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4545098E-02 (-0.8950213E-04) number of electron 184.0000000 magnetization augmentation part 6.1650234 magnetization Broyden mixing: rms(total) = 0.75008E-02 rms(broyden)= 0.74844E-02 rms(prec ) = 0.85971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 5.1690 2.4648 2.4648 1.4461 1.4461 1.1396 1.0138 1.0138 0.8113 0.8113 0.6804 0.5315 0.5315 0.3856 0.4888 0.4888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22862.26940270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79586331 PAW double counting = 18977.88750347 -18833.46644241 entropy T*S EENTRO = 0.06488117 eigenvalues EBANDS = -2148.35991579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16648660 eV energy without entropy = -383.23136777 energy(sigma->0) = -383.18811366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3301069E-02 (-0.5941125E-04) number of electron 184.0000000 magnetization augmentation part 6.1653871 magnetization Broyden mixing: rms(total) = 0.41085E-02 rms(broyden)= 0.40923E-02 rms(prec ) = 0.48802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 5.4841 2.5923 2.5923 1.4048 1.4048 1.0900 1.0900 1.0534 1.0534 0.8676 0.8676 0.9349 0.5352 0.5352 0.3858 0.5061 0.5061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22862.64281810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78787546 PAW double counting = 18978.63958799 -18834.21781396 entropy T*S EENTRO = 0.06523084 eigenvalues EBANDS = -2147.98287623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16978767 eV energy without entropy = -383.23501851 energy(sigma->0) = -383.19153128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.4406172E-02 (-0.5749226E-04) number of electron 184.0000000 magnetization augmentation part 6.1651724 magnetization Broyden mixing: rms(total) = 0.37459E-02 rms(broyden)= 0.37396E-02 rms(prec ) = 0.44371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4298 6.7235 3.1607 2.1764 1.7401 1.4012 1.4012 0.8537 0.8537 1.1096 1.1096 0.9838 0.9838 0.7305 0.5349 0.5349 0.3858 0.5269 0.5269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22863.65104877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78451120 PAW double counting = 18981.85264704 -18837.43106439 entropy T*S EENTRO = 0.06504681 eigenvalues EBANDS = -2146.97531206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17419384 eV energy without entropy = -383.23924065 energy(sigma->0) = -383.19587611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3318296E-02 (-0.3733321E-04) number of electron 184.0000000 magnetization augmentation part 6.1651920 magnetization Broyden mixing: rms(total) = 0.27738E-02 rms(broyden)= 0.27674E-02 rms(prec ) = 0.31671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 6.9587 3.2078 2.1271 2.1271 1.3857 1.3857 1.1754 1.1754 0.8985 0.8985 0.9934 0.9014 0.9014 0.7114 0.5344 0.5344 0.3858 0.5101 0.5101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.30608699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77723691 PAW double counting = 18980.67316564 -18836.25074765 entropy T*S EENTRO = 0.06520353 eigenvalues EBANDS = -2146.31730992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17751214 eV energy without entropy = -383.24271567 energy(sigma->0) = -383.19924665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9712727E-03 (-0.1136868E-04) number of electron 184.0000000 magnetization augmentation part 6.1651467 magnetization Broyden mixing: rms(total) = 0.18752E-02 rms(broyden)= 0.18669E-02 rms(prec ) = 0.21040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 7.3198 3.3464 2.1763 2.1763 1.5846 1.5846 1.1293 1.1293 1.1136 0.9025 0.9025 0.9026 0.9026 0.7071 0.7071 0.5340 0.5340 0.3858 0.5202 0.5202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.52866759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77759662 PAW double counting = 18980.23192161 -18835.80928119 entropy T*S EENTRO = 0.06530321 eigenvalues EBANDS = -2146.09638242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17848341 eV energy without entropy = -383.24378662 energy(sigma->0) = -383.20025115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.1072703E-02 (-0.4387653E-05) number of electron 184.0000000 magnetization augmentation part 6.1650847 magnetization Broyden mixing: rms(total) = 0.15417E-02 rms(broyden)= 0.15397E-02 rms(prec ) = 0.17981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 7.6724 3.8566 2.4113 2.1182 2.1182 1.3951 1.2101 1.2101 0.8996 0.8996 1.0639 1.0639 0.8993 0.8993 0.7825 0.7825 0.5341 0.5341 0.3858 0.5129 0.5129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.65850983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77600530 PAW double counting = 18979.74694252 -18835.32442550 entropy T*S EENTRO = 0.06528190 eigenvalues EBANDS = -2145.96587683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17955611 eV energy without entropy = -383.24483801 energy(sigma->0) = -383.20131675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1162746E-02 (-0.8441144E-05) number of electron 184.0000000 magnetization augmentation part 6.1649433 magnetization Broyden mixing: rms(total) = 0.82335E-03 rms(broyden)= 0.81698E-03 rms(prec ) = 0.94986E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5309 7.8536 4.3173 2.4477 2.2477 2.2477 1.3879 1.3879 1.3158 0.9038 0.9038 1.0372 1.0372 0.8811 0.8811 0.7925 0.7792 0.7792 0.5343 0.5343 0.3858 0.5121 0.5121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.79746506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77518667 PAW double counting = 18980.14574621 -18835.72358668 entropy T*S EENTRO = 0.06520311 eigenvalues EBANDS = -2145.82682944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18071886 eV energy without entropy = -383.24592197 energy(sigma->0) = -383.20245323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3606305E-03 (-0.2434130E-05) number of electron 184.0000000 magnetization augmentation part 6.1649851 magnetization Broyden mixing: rms(total) = 0.56402E-03 rms(broyden)= 0.56244E-03 rms(prec ) = 0.63126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 8.0432 4.5607 2.4676 2.4676 1.8784 1.8784 1.3542 1.3542 0.8939 0.8939 1.0980 1.0980 1.0097 1.0097 0.8692 0.8692 0.7424 0.7424 0.5342 0.5342 0.3858 0.5127 0.5127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.78652310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77417163 PAW double counting = 18980.12381712 -18835.70160157 entropy T*S EENTRO = 0.06523058 eigenvalues EBANDS = -2145.83720049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18107949 eV energy without entropy = -383.24631007 energy(sigma->0) = -383.20282302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1976763E-03 (-0.8784666E-06) number of electron 184.0000000 magnetization augmentation part 6.1650185 magnetization Broyden mixing: rms(total) = 0.29251E-03 rms(broyden)= 0.29234E-03 rms(prec ) = 0.34517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6040 8.2437 5.1818 2.7681 2.5383 2.0732 2.0732 1.3989 1.3989 0.8941 0.8941 1.0767 1.0767 1.1098 1.1098 0.8746 0.8746 0.9094 0.7597 0.7597 0.5342 0.5342 0.3858 0.5126 0.5126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.80983997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77389390 PAW double counting = 18980.19136736 -18835.76905770 entropy T*S EENTRO = 0.06523517 eigenvalues EBANDS = -2145.81390226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18127717 eV energy without entropy = -383.24651233 energy(sigma->0) = -383.20302222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1245431E-03 (-0.6145584E-06) number of electron 184.0000000 magnetization augmentation part 6.1650146 magnetization Broyden mixing: rms(total) = 0.20611E-03 rms(broyden)= 0.20539E-03 rms(prec ) = 0.23559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6072 8.4732 5.3342 2.8972 2.5733 1.9181 1.9181 1.3349 1.3349 1.4315 1.4315 0.8933 0.8933 0.8777 0.8777 1.0081 1.0081 0.9972 0.9972 0.7507 0.7507 0.5342 0.5342 0.3858 0.5126 0.5126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.81104216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77384219 PAW double counting = 18980.40396543 -18835.98172323 entropy T*S EENTRO = 0.06522788 eigenvalues EBANDS = -2145.81269816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18140171 eV energy without entropy = -383.24662959 energy(sigma->0) = -383.20314434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4139143E-04 (-0.1202415E-06) number of electron 184.0000000 magnetization augmentation part 6.1650153 magnetization Broyden mixing: rms(total) = 0.18380E-03 rms(broyden)= 0.18366E-03 rms(prec ) = 0.20962E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6313 8.6433 5.5073 3.1274 2.4842 2.0432 2.0432 1.7948 1.4982 1.4982 0.8931 0.8931 1.0639 1.0639 1.1321 1.1321 0.8751 0.8751 0.9339 0.9339 0.7492 0.7492 0.5342 0.5342 0.3858 0.5126 0.5126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.81854123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77384848 PAW double counting = 18980.23897084 -18835.81669610 entropy T*S EENTRO = 0.06522720 eigenvalues EBANDS = -2145.80527862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18144310 eV energy without entropy = -383.24667031 energy(sigma->0) = -383.20318550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.4141903E-04 (-0.1533537E-06) number of electron 184.0000000 magnetization augmentation part 6.1650164 magnetization Broyden mixing: rms(total) = 0.10511E-03 rms(broyden)= 0.10429E-03 rms(prec ) = 0.12319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6450 8.6917 5.8770 3.4554 2.4650 1.9553 1.9289 1.9289 1.6262 1.6262 1.1967 1.1967 0.8931 0.8931 1.0707 1.0707 0.8791 0.8791 0.9514 0.9312 0.9312 0.7440 0.7440 0.5342 0.5342 0.3858 0.5126 0.5126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.82771257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77390408 PAW double counting = 18980.18449463 -18835.76218820 entropy T*S EENTRO = 0.06522599 eigenvalues EBANDS = -2145.79623479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18148452 eV energy without entropy = -383.24671052 energy(sigma->0) = -383.20322652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2187608E-04 (-0.6765079E-07) number of electron 184.0000000 magnetization augmentation part 6.1650136 magnetization Broyden mixing: rms(total) = 0.97736E-04 rms(broyden)= 0.97601E-04 rms(prec ) = 0.10937E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6678 8.8042 6.1344 3.7424 2.6947 2.4319 1.7542 1.7542 1.6675 1.6675 1.2379 1.2379 0.8931 0.8931 1.0564 1.0564 1.1097 0.8777 0.8777 0.9848 0.9848 0.8585 0.7501 0.7501 0.5342 0.5342 0.3858 0.5126 0.5126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.83182122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77398965 PAW double counting = 18980.24892039 -18835.82663067 entropy T*S EENTRO = 0.06522919 eigenvalues EBANDS = -2145.79222008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18150640 eV energy without entropy = -383.24673559 energy(sigma->0) = -383.20324946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8993933E-05 (-0.4012562E-07) number of electron 184.0000000 magnetization augmentation part 6.1650136 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16519.93932074 -Hartree energ DENC = -22864.83182050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77397276 PAW double counting = 18980.27785908 -18835.85558607 entropy T*S EENTRO = 0.06522718 eigenvalues EBANDS = -2145.79219418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18151539 eV energy without entropy = -383.24674257 energy(sigma->0) = -383.20325779 -------------------------------------------------------------------------------------------------------- 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 -57.0885 2 -57.1617 3 -57.0137 4 -57.9458 5 -57.8742 6 -58.3391 7 -92.7829 8 -92.8929 9 -93.1733 10 -93.0275 11 -93.0003 12 -93.5439 13 -93.9354 14 -93.3683 15 -93.0467 16 -93.0385 17 -79.0292 18 -79.6839 19 -79.8174 20 -79.5045 21 -80.0979 22 -80.1123 23 -80.9300 24 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-67.13657 0.43045 0.40643 0.49565 augment 8.24410 9.66321 13.53084 -1.29663 -1.09186 -0.14519 Kinetic 2696.54997 2731.67658 2790.51605 -22.65302 -26.85001 -4.84454 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2416335 -9.9416987 -11.3187105 2.1244940 -0.1533291 0.1985615 in kB -1.1111337 -1.7698183 -2.0149535 0.3782018 -0.0272956 0.0353479 external PRESSURE = -1.6319685 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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0.156E-12 0.881E-12 -.711E-14 0.102E+03 0.588E+02 -.619E+01 0.950E-03 -.369E-03 -.393E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08637 11.51333 6.17501 0.036174 -0.049622 0.038998 10.95526 9.27395 8.35672 -0.060402 0.013198 -0.029985 13.83380 10.07459 5.89214 -0.568527 0.234680 0.000288 18.64447 12.34244 5.26884 0.303148 0.123111 -0.032168 17.67693 10.45266 7.55483 0.107416 -0.025958 0.049447 19.01370 14.45259 7.57500 -0.005148 0.012983 0.018474 10.38634 10.97796 7.83464 0.246327 0.082919 0.029778 12.94669 11.70380 6.10840 -0.316995 0.273788 0.032137 7.22450 11.03148 8.35021 0.189924 0.173412 -0.088643 5.96015 9.30674 10.47265 0.048989 -0.048018 0.094608 6.65122 8.11974 7.73586 0.030704 -0.094009 0.007037 17.38557 11.09280 5.83246 0.226976 -0.089502 -0.056998 18.47254 14.11198 5.81752 -0.019157 -0.065305 -0.007002 17.17412 8.59346 3.72900 0.122259 -0.033573 0.066560 16.24227 5.90665 4.72896 0.118869 0.109361 0.042013 19.18931 6.52499 4.75452 0.093005 0.053581 -0.097289 10.78170 12.11340 8.97590 -0.026656 -0.036764 -0.015728 8.73980 10.94373 7.73071 -0.312886 -0.024400 0.042894 13.31648 12.43583 7.59384 0.073563 -0.118155 -0.176252 13.30743 12.77297 4.86384 0.056817 -0.212424 0.209623 15.93599 11.87008 5.74875 -0.289017 0.562146 0.000445 17.36971 9.80508 4.82240 0.008918 0.068240 0.026355 16.82127 14.40909 5.64450 0.062390 0.093025 0.008472 19.30454 15.09779 4.77025 -0.025279 -0.005166 -0.020820 6.63486 9.47181 8.86250 -0.020111 -0.047725 -0.006045 6.46950 8.54507 6.08067 -0.039947 0.022796 -0.008968 4.44771 10.08630 10.77599 -0.023088 0.001618 -0.024646 17.55224 7.03272 4.37534 -0.136506 -0.030648 -0.025199 20.42102 7.44856 3.98727 -0.011804 0.008348 0.033374 15.52452 5.04296 3.42301 0.012966 0.026906 0.026093 10.78661 10.79704 5.39145 -0.002560 -0.006382 -0.011709 10.61606 12.47921 5.92013 0.035843 0.005887 -0.001872 11.67761 12.48153 8.83085 -0.015074 -0.013158 -0.009661 10.69407 8.50314 7.61604 0.007726 -0.019792 0.003182 10.48316 8.99825 9.31182 -0.001661 -0.012989 0.013688 12.04466 9.25001 8.50468 0.015011 -0.002394 0.007505 14.88316 10.27189 5.84541 0.461039 -0.065208 0.005072 13.57004 9.62476 4.93857 -0.322438 -0.364874 -0.265114 13.66708 9.39311 6.71609 -0.344444 -0.467554 0.291490 14.24431 12.71219 7.68905 -0.057744 -0.080614 0.043179 14.26452 12.79478 4.67444 -0.239144 -0.119584 -0.165425 7.17364 11.91815 9.55360 -0.007316 -0.018632 -0.007062 6.35912 11.59678 7.27498 -0.004970 -0.018024 0.011665 5.75984 7.84401 10.68815 0.002921 0.025951 -0.009090 6.90731 9.88999 11.46453 -0.009519 -0.002392 -0.026221 7.95031 7.38732 7.82343 -0.024318 0.021284 0.003841 5.52377 7.22441 8.13496 0.006791 0.029764 -0.008892 7.27909 8.83494 5.53883 0.020886 0.007425 -0.014897 5.62845 9.00991 5.74670 0.008297 0.002847 -0.002190 4.42481 11.07821 11.00121 0.000145 0.012597 0.004473 3.60676 9.81159 10.27262 -0.001278 -0.000938 0.004287 19.64158 11.97614 5.55043 0.217549 0.038235 -0.030615 18.61651 12.35758 4.16478 0.013109 -0.011238 -0.014474 15.95125 12.85001 5.67989 0.542345 0.134012 0.053425 18.64019 9.92217 7.59444 0.017866 -0.035243 0.066845 16.89377 9.74253 7.85880 -0.017864 0.010412 -0.035046 17.70480 11.26337 8.29858 -0.001192 0.006366 -0.005133 18.85623 15.50816 7.84796 0.000126 -0.002232 0.001643 20.08138 14.22464 7.71579 0.001910 -0.002664 -0.001994 18.44484 13.84157 8.29197 -0.000891 -0.000452 -0.003349 16.51046 15.32695 5.60085 -0.009673 0.025847 -0.005459 19.83954 15.81275 5.14560 0.015285 0.028568 0.006141 15.74789 8.55623 3.29957 -0.054367 0.001493 -0.013457 18.05370 8.91627 2.56900 -0.014421 0.003927 -0.005170 16.84259 4.89266 5.64544 -0.020265 -0.017105 0.002077 15.14038 6.66730 5.37700 -0.043188 -0.005486 0.003337 19.46754 6.64734 6.21683 -0.000204 0.002285 0.016522 19.30274 5.09721 4.33272 -0.011746 -0.011760 0.006106 20.81796 8.26580 4.44226 -0.023230 -0.023219 -0.018388 20.50979 7.50897 2.97622 -0.004649 -0.002968 0.033281 14.86134 5.50975 2.81024 -0.039347 0.007996 -0.031206 16.04880 4.33552 2.91563 0.021734 -0.038833 -0.028184 ----------------------------------------------------------------------------------- total drift: -0.003519 -0.017660 -0.023551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1815153910 eV energy without entropy= -383.2467425740 energy(sigma->0) = -383.20325779 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.175 2 0.672 1.505 0.017 2.194 3 0.678 1.537 0.018 2.233 4 0.673 1.502 0.013 2.188 5 0.672 1.508 0.017 2.197 6 0.671 1.505 0.017 2.193 7 0.667 0.958 0.333 1.958 8 0.674 0.947 0.302 1.922 9 0.673 0.964 0.274 1.912 10 0.679 0.982 0.236 1.896 11 0.680 0.981 0.236 1.897 12 0.666 0.973 0.349 1.988 13 0.672 0.957 0.315 1.945 14 0.672 0.964 0.277 1.912 15 0.678 0.982 0.236 1.896 16 0.678 0.978 0.240 1.896 17 1.244 2.948 0.011 4.203 18 1.233 2.979 0.004 4.216 19 1.245 2.938 0.010 4.193 20 1.249 2.930 0.011 4.190 21 1.244 2.973 0.010 4.227 22 1.230 2.989 0.004 4.223 23 1.241 2.955 0.010 4.206 24 1.245 2.945 0.011 4.201 25 0.977 2.188 0.006 3.171 26 0.962 2.240 0.014 3.216 27 0.965 2.230 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.958 2.245 0.014 3.217 30 0.964 2.236 0.014 3.213 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 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 0.168 0.003 0.000 0.171 38 0.164 0.002 0.000 0.167 39 0.165 0.002 0.000 0.168 40 0.155 0.006 0.000 0.161 41 0.154 0.006 0.000 0.160 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 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 0.147 0.006 0.000 0.153 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 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.84 3.04 91.99 total amount of memory used by VASP MPI-rank0 1508465. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 323.210 User time (sec): 317.624 System time (sec): 5.586 Elapsed time (sec): 323.389 Maximum memory used (kb): 2913452. Average memory used (kb): N/A Minor page faults: 257817 Major page faults: 0 Voluntary context switches: 4581