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 09:47:07 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.226 0.525 0.345- 31 1.10 32 1.10 8 1.83 7 1.87 2 0.279 0.394 0.298- 34 1.10 35 1.10 36 1.11 7 1.87 3 0.149 0.454 0.246- 38 1.10 39 1.10 37 1.10 8 1.87 4 0.655 0.645 0.468- 52 1.10 53 1.10 12 1.88 13 1.90 5 0.571 0.578 0.531- 56 1.04 55 1.14 57 1.24 12 1.87 6 0.586 0.775 0.465- 60 1.11 59 1.11 58 1.11 13 1.94 7 0.279 0.488 0.303- 18 1.64 17 1.66 1 1.87 2 1.87 8 0.180 0.533 0.264- 20 1.67 19 1.68 1 1.83 3 1.87 9 0.364 0.533 0.376- 42 1.49 43 1.54 18 1.57 25 1.75 10 0.444 0.469 0.342- 44 1.47 25 1.76 27 1.82 11 0.384 0.414 0.501- 46 1.41 47 1.47 25 1.74 26 1.77 12 0.613 0.580 0.439- 22 1.62 21 1.71 5 1.87 4 1.88 13 0.638 0.730 0.422- 24 1.68 23 1.69 4 1.90 6 1.94 14 0.628 0.422 0.414- 63 1.43 64 1.50 22 1.69 28 1.73 15 0.558 0.324 0.344- 66 1.43 65 1.48 30 1.77 28 1.87 16 0.556 0.367 0.542- 68 1.48 67 1.53 29 1.68 28 1.73 17 0.293 0.517 0.204- 33 0.99 7 1.66 18 0.313 0.514 0.381- 9 1.57 7 1.64 19 0.205 0.561 0.171- 40 0.96 8 1.68 20 0.144 0.594 0.294- 41 0.96 8 1.67 21 0.583 0.593 0.342- 54 0.95 12 1.71 22 0.630 0.503 0.445- 12 1.62 14 1.69 23 0.630 0.719 0.312- 61 0.98 13 1.69 24 0.680 0.785 0.430- 62 0.99 13 1.68 25 0.395 0.463 0.407- 11 1.74 9 1.75 10 1.76 26 0.357 0.457 0.590- 49 1.01 48 1.01 11 1.77 27 0.438 0.553 0.297- 50 0.96 51 1.23 10 1.82 28 0.580 0.377 0.438- 14 1.73 16 1.73 15 1.87 29 0.590 0.385 0.626- 69 1.07 70 1.07 16 1.68 30 0.594 0.260 0.307- 71 1.00 72 1.00 15 1.77 31 0.215 0.496 0.404- 1 1.10 32 0.236 0.575 0.368- 1 1.10 33 0.268 0.541 0.174- 17 0.99 34 0.274 0.371 0.363- 2 1.10 35 0.311 0.375 0.271- 2 1.10 36 0.252 0.377 0.252- 2 1.11 37 0.122 0.460 0.197- 3 1.10 38 0.134 0.437 0.309- 3 1.10 39 0.171 0.413 0.223- 3 1.10 40 0.186 0.583 0.128- 19 0.96 41 0.116 0.580 0.319- 20 0.96 42 0.377 0.554 0.284- 9 1.49 43 0.373 0.592 0.439- 9 1.54 44 0.483 0.454 0.398- 10 1.47 45 0.449 0.411 0.257- 46 0.353 0.364 0.475- 11 1.41 47 0.424 0.387 0.541- 11 1.47 48 0.326 0.474 0.581- 26 1.01 49 0.373 0.487 0.633- 26 1.01 50 0.465 0.573 0.318- 27 0.96 51 0.409 0.593 0.320- 27 1.23 52 0.647 0.649 0.539- 4 1.10 53 0.692 0.645 0.469- 4 1.10 54 0.595 0.623 0.300- 21 0.95 55 0.578 0.605 0.596- 5 1.14 56 0.565 0.528 0.546- 5 1.04 57 0.537 0.603 0.498- 5 1.24 58 0.583 0.826 0.436- 6 1.11 59 0.586 0.783 0.539- 6 1.11 60 0.553 0.753 0.450- 6 1.11 61 0.634 0.755 0.269- 23 0.98 62 0.680 0.812 0.485- 24 0.99 63 0.635 0.416 0.320- 14 1.43 64 0.665 0.398 0.470- 14 1.50 65 0.518 0.291 0.379- 15 1.48 66 0.551 0.366 0.268- 15 1.43 67 0.519 0.418 0.557- 16 1.53 68 0.537 0.299 0.552- 16 1.48 69 0.596 0.436 0.645- 29 1.07 70 0.620 0.358 0.644- 29 1.07 71 0.617 0.272 0.262- 30 1.00 72 0.602 0.221 0.346- 30 1.00 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) 0.225633110 0.524874560 0.344642110 0.279077670 0.394017040 0.297563090 0.148993520 0.453539810 0.246389750 0.655213080 0.645292720 0.467944160 0.570652110 0.577788850 0.531242370 0.585544110 0.775479230 0.465487480 0.279029640 0.487579740 0.303389710 0.180002510 0.533446470 0.264430950 0.363867350 0.532990890 0.375926830 0.443570080 0.468590680 0.342227330 0.383690700 0.414074540 0.500767380 0.612556990 0.580214590 0.439052000 0.638273780 0.729777550 0.421819550 0.627535920 0.422063480 0.413864450 0.558033560 0.324170330 0.343893540 0.555692580 0.366937980 0.541682220 0.292760900 0.517306530 0.204035020 0.313136520 0.513770480 0.380996430 0.204767980 0.561283700 0.171175260 0.144393450 0.594062340 0.293715770 0.583424500 0.592511180 0.342190740 0.629504170 0.503307480 0.445196990 0.629689350 0.718844330 0.311736290 0.680483760 0.784975350 0.430120080 0.394927920 0.462730500 0.406986080 0.357214050 0.457128880 0.589535530 0.438060720 0.552801010 0.297413170 0.579941790 0.376515060 0.437504070 0.590428180 0.385419840 0.625756780 0.593718350 0.259785790 0.306620900 0.215483160 0.496274820 0.403770480 0.235660380 0.574685740 0.368350370 0.268209070 0.540919590 0.173697770 0.273721910 0.370688890 0.363363360 0.310899340 0.374866940 0.270785670 0.252328480 0.376863520 0.252206980 0.122481690 0.460057300 0.196504400 0.133502390 0.436798520 0.308936580 0.171052190 0.413177570 0.223354240 0.186036250 0.582643690 0.127543280 0.116456090 0.579746050 0.319223160 0.376702080 0.554473760 0.284092550 0.373038280 0.591889940 0.439330660 0.483015030 0.454277460 0.397514900 0.448941640 0.411472230 0.256597900 0.353120260 0.364040690 0.475447720 0.424403370 0.386933770 0.541471870 0.325937380 0.474317130 0.581007900 0.372826850 0.487189500 0.633309710 0.465230380 0.573234000 0.317519070 0.408845210 0.592765390 0.320275940 0.647181600 0.649376580 0.539460140 0.692020310 0.645330970 0.469388660 0.595280830 0.623002900 0.300302640 0.578178200 0.605342390 0.595924470 0.564598770 0.527747010 0.546432190 0.536694560 0.603013100 0.497959370 0.583251930 0.826452410 0.436405110 0.585839150 0.783303730 0.538744940 0.552771200 0.752538380 0.450221220 0.633657260 0.755266010 0.268732780 0.680424670 0.812225060 0.485142080 0.635330470 0.416439110 0.319803650 0.665238010 0.397536310 0.470344680 0.517525550 0.290969170 0.378606540 0.550576220 0.365684540 0.267983880 0.518786560 0.418280530 0.557467840 0.537118870 0.298870300 0.552236980 0.595923860 0.436047840 0.644946520 0.619846980 0.358253830 0.643679110 0.617474090 0.271661630 0.262209600 0.602249000 0.221363730 0.346205080 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) 0.22563311 0.52487456 0.34464211 0.27907767 0.39401704 0.29756309 0.14899352 0.45353981 0.24638975 0.65521308 0.64529272 0.46794416 0.57065211 0.57778885 0.53124237 0.58554411 0.77547923 0.46548748 0.27902964 0.48757974 0.30338971 0.18000251 0.53344647 0.26443095 0.36386735 0.53299089 0.37592683 0.44357008 0.46859068 0.34222733 0.38369070 0.41407454 0.50076738 0.61255699 0.58021459 0.43905200 0.63827378 0.72977755 0.42181955 0.62753592 0.42206348 0.41386445 0.55803356 0.32417033 0.34389354 0.55569258 0.36693798 0.54168222 0.29276090 0.51730653 0.20403502 0.31313652 0.51377048 0.38099643 0.20476798 0.56128370 0.17117526 0.14439345 0.59406234 0.29371577 0.58342450 0.59251118 0.34219074 0.62950417 0.50330748 0.44519699 0.62968935 0.71884433 0.31173629 0.68048376 0.78497535 0.43012008 0.39492792 0.46273050 0.40698608 0.35721405 0.45712888 0.58953553 0.43806072 0.55280101 0.29741317 0.57994179 0.37651506 0.43750407 0.59042818 0.38541984 0.62575678 0.59371835 0.25978579 0.30662090 0.21548316 0.49627482 0.40377048 0.23566038 0.57468574 0.36835037 0.26820907 0.54091959 0.17369777 0.27372191 0.37068889 0.36336336 0.31089934 0.37486694 0.27078567 0.25232848 0.37686352 0.25220698 0.12248169 0.46005730 0.19650440 0.13350239 0.43679852 0.30893658 0.17105219 0.41317757 0.22335424 0.18603625 0.58264369 0.12754328 0.11645609 0.57974605 0.31922316 0.37670208 0.55447376 0.28409255 0.37303828 0.59188994 0.43933066 0.48301503 0.45427746 0.39751490 0.44894164 0.41147223 0.25659790 0.35312026 0.36404069 0.47544772 0.42440337 0.38693377 0.54147187 0.32593738 0.47431713 0.58100790 0.37282685 0.48718950 0.63330971 0.46523038 0.57323400 0.31751907 0.40884521 0.59276539 0.32027594 0.64718160 0.64937658 0.53946014 0.69202031 0.64533097 0.46938866 0.59528083 0.62300290 0.30030264 0.57817820 0.60534239 0.59592447 0.56459877 0.52774701 0.54643219 0.53669456 0.60301310 0.49795937 0.58325193 0.82645241 0.43640511 0.58583915 0.78330373 0.53874494 0.55277120 0.75253838 0.45022122 0.63365726 0.75526601 0.26873278 0.68042467 0.81222506 0.48514208 0.63533047 0.41643911 0.31980365 0.66523801 0.39753631 0.47034468 0.51752555 0.29096917 0.37860654 0.55057622 0.36568454 0.26798388 0.51878656 0.41828053 0.55746784 0.53711887 0.29887030 0.55223698 0.59592386 0.43604784 0.64494652 0.61984698 0.35825383 0.64367911 0.61747409 0.27166163 0.26220960 0.60224900 0.22136373 0.34620508 position of ions in cartesian coordinates (Angst): 6.76899330 10.49749120 5.16963165 8.37233010 7.88034080 4.46344635 4.46980560 9.07079620 3.69584625 19.65639240 12.90585440 7.01916240 17.11956330 11.55577700 7.96863555 17.56632330 15.50958460 6.98231220 8.37088920 9.75159480 4.55084565 5.40007530 10.66892940 3.96646425 10.91602050 10.65981780 5.63890245 13.30710240 9.37181360 5.13340995 11.51072100 8.28149080 7.51151070 18.37670970 11.60429180 6.58578000 19.14821340 14.59555100 6.32729325 18.82607760 8.44126960 6.20796675 16.74100680 6.48340660 5.15840310 16.67077740 7.33875960 8.12523330 8.78282700 10.34613060 3.06052530 9.39409560 10.27540960 5.71494645 6.14303940 11.22567400 2.56762890 4.33180350 11.88124680 4.40573655 17.50273500 11.85022360 5.13286110 18.88512510 10.06614960 6.67795485 18.89068050 14.37688660 4.67604435 20.41451280 15.69950700 6.45180120 11.84783760 9.25461000 6.10479120 10.71642150 9.14257760 8.84303295 13.14182160 11.05602020 4.46119755 17.39825370 7.53030120 6.56256105 17.71284540 7.70839680 9.38635170 17.81155050 5.19571580 4.59931350 6.46449480 9.92549640 6.05655720 7.06981140 11.49371480 5.52525555 8.04627210 10.81839180 2.60546655 8.21165730 7.41377780 5.45045040 9.32698020 7.49733880 4.06178505 7.56985440 7.53727040 3.78310470 3.67445070 9.20114600 2.94756600 4.00507170 8.73597040 4.63404870 5.13156570 8.26355140 3.35031360 5.58108750 11.65287380 1.91314920 3.49368270 11.59492100 4.78834740 11.30106240 11.08947520 4.26138825 11.19114840 11.83779880 6.58995990 14.49045090 9.08554920 5.96272350 13.46824920 8.22944460 3.84896850 10.59360780 7.28081380 7.13171580 12.73210110 7.73867540 8.12207805 9.77812140 9.48634260 8.71511850 11.18480550 9.74379000 9.49964565 13.95691140 11.46468000 4.76278605 12.26535630 11.85530780 4.80413910 19.41544800 12.98753160 8.09190210 20.76060930 12.90661940 7.04082990 17.85842490 12.46005800 4.50453960 17.34534600 12.10684780 8.93886705 16.93796310 10.55494020 8.19648285 16.10083680 12.06026200 7.46939055 17.49755790 16.52904820 6.54607665 17.57517450 15.66607460 8.08117410 16.58313600 15.05076760 6.75331830 19.00971780 15.10532020 4.03099170 20.41274010 16.24450120 7.27713120 19.05991410 8.32878220 4.79705475 19.95714030 7.95072620 7.05517020 15.52576650 5.81938340 5.67909810 16.51728660 7.31369080 4.01975820 15.56359680 8.36561060 8.36201760 16.11356610 5.97740600 8.28355470 17.87771580 8.72095680 9.67419780 18.59540940 7.16507660 9.65518665 18.52422270 5.43323260 3.93314400 18.06747000 4.42727460 5.19307620 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2387 Maximum index for augmentation-charges 1431 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1443057E+04 (-0.4417456E+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 = 15173.23266017 -Hartree energ DENC = -20700.32540968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73230480 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03473414 eigenvalues EBANDS = -1099.39745746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1443.05731587 eV energy without entropy = 1443.09205001 energy(sigma->0) = 1443.06889392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1211741E+04 (-0.1135521E+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 = 15173.23266017 -Hartree energ DENC = -20700.32540968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73230480 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01937918 eigenvalues EBANDS = -2311.19209548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.31679117 eV energy without entropy = 231.29741199 energy(sigma->0) = 231.31033144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5877287E+03 (-0.5840145E+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 = 15173.23266017 -Hartree energ DENC = -20700.32540968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73230480 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01214690 eigenvalues EBANDS = -2898.91359375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.41193937 eV energy without entropy = -356.42408628 energy(sigma->0) = -356.41598834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7106992E+02 (-0.7073984E+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 = 15173.23266017 -Hartree energ DENC = -20700.32540968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73230480 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2969.98295771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.48185442 eV energy without entropy = -427.49345024 energy(sigma->0) = -427.48571969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1660421E+01 (-0.1656500E+01) number of electron 184.0000076 magnetization augmentation part 8.2349890 magnetization Broyden mixing: rms(total) = 0.42342E+01 rms(broyden)= 0.42317E+01 rms(prec ) = 0.43941E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -20700.32540968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.73230480 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159582 eigenvalues EBANDS = -2971.64337878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.14227549 eV energy without entropy = -429.15387131 energy(sigma->0) = -429.14614076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4531989E+02 (-0.1475416E+02) number of electron 184.0000063 magnetization augmentation part 6.3103839 magnetization Broyden mixing: rms(total) = 0.20729E+01 rms(broyden)= 0.20721E+01 rms(prec ) = 0.21099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1366 1.1366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21126.07163654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.78743805 PAW double counting = 10040.25407750 -9894.66746982 entropy T*S EENTRO = 0.04264143 eigenvalues EBANDS = -2520.64179779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.82238142 eV energy without entropy = -383.86502284 energy(sigma->0) = -383.83659522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3312689E+01 (-0.1175194E+01) number of electron 184.0000063 magnetization augmentation part 6.0426573 magnetization Broyden mixing: rms(total) = 0.10355E+01 rms(broyden)= 0.10352E+01 rms(prec ) = 0.10609E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 1.2842 1.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21261.93100894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.51763308 PAW double counting = 14788.09169109 -14643.13618874 entropy T*S EENTRO = 0.04970896 eigenvalues EBANDS = -2388.57589334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.50969213 eV energy without entropy = -380.55940109 energy(sigma->0) = -380.52626178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1428545E+01 (-0.2458124E+00) number of electron 184.0000064 magnetization augmentation part 6.1280122 magnetization Broyden mixing: rms(total) = 0.41552E+00 rms(broyden)= 0.41548E+00 rms(prec ) = 0.43394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.2635 1.0765 1.0765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21338.10945785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.54158255 PAW double counting = 17010.65652462 -16865.91546697 entropy T*S EENTRO = 0.01521152 eigenvalues EBANDS = -2314.74390704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.08114740 eV energy without entropy = -379.09635892 energy(sigma->0) = -379.08621791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5413223E+00 (-0.5909559E-01) number of electron 184.0000063 magnetization augmentation part 6.0996598 magnetization Broyden mixing: rms(total) = 0.93268E-01 rms(broyden)= 0.93208E-01 rms(prec ) = 0.11301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 2.2821 1.0368 1.0368 1.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21420.86459642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.60001461 PAW double counting = 18592.23163573 -18447.77689639 entropy T*S EENTRO = 0.02508614 eigenvalues EBANDS = -2235.22943455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.53982512 eV energy without entropy = -378.56491125 energy(sigma->0) = -378.54818716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.6352675E-01 (-0.9409282E-02) number of electron 184.0000064 magnetization augmentation part 6.0886928 magnetization Broyden mixing: rms(total) = 0.72882E-01 rms(broyden)= 0.72830E-01 rms(prec ) = 0.89360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 2.1830 1.6714 1.0776 1.0776 0.7975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21444.63117974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.19812512 PAW double counting = 18664.09928212 -18519.59599455 entropy T*S EENTRO = 0.04878605 eigenvalues EBANDS = -2212.06968314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47629837 eV energy without entropy = -378.52508442 energy(sigma->0) = -378.49256039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3038125E-01 (-0.6691789E-02) number of electron 184.0000063 magnetization augmentation part 6.0869979 magnetization Broyden mixing: rms(total) = 0.69890E-01 rms(broyden)= 0.69764E-01 rms(prec ) = 0.82934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 2.0686 1.9820 1.1363 1.1363 0.9332 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21460.84307836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45471114 PAW double counting = 18648.82121271 -18504.25329501 entropy T*S EENTRO = 0.05152192 eigenvalues EBANDS = -2196.15135528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.44591712 eV energy without entropy = -378.49743904 energy(sigma->0) = -378.46309109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1795585E-01 (-0.1677252E-02) number of electron 184.0000063 magnetization augmentation part 6.0897410 magnetization Broyden mixing: rms(total) = 0.36024E-01 rms(broyden)= 0.35972E-01 rms(prec ) = 0.49753E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 2.2568 2.2568 1.0905 1.0905 0.9864 0.9864 0.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21471.97361778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.63678530 PAW double counting = 18649.72860703 -18505.13059129 entropy T*S EENTRO = 0.05640668 eigenvalues EBANDS = -2185.21991698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.42796127 eV energy without entropy = -378.48436795 energy(sigma->0) = -378.44676350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3799828E-02 (-0.4836300E-02) number of electron 184.0000064 magnetization augmentation part 6.0841654 magnetization Broyden mixing: rms(total) = 0.54537E-01 rms(broyden)= 0.54430E-01 rms(prec ) = 0.64737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2183 2.3532 2.3532 1.1708 1.1708 0.9795 0.6972 0.6972 0.3246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21485.70480057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85227749 PAW double counting = 18639.83906720 -18495.22013435 entropy T*S EENTRO = 0.05184556 eigenvalues EBANDS = -2171.71678254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.42416144 eV energy without entropy = -378.47600700 energy(sigma->0) = -378.44144330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5081326E-02 (-0.2446762E-02) number of electron 184.0000063 magnetization augmentation part 6.0858607 magnetization Broyden mixing: rms(total) = 0.17724E-01 rms(broyden)= 0.17572E-01 rms(prec ) = 0.28480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 2.6681 2.6681 1.1194 1.1194 1.0207 1.0207 0.6695 0.6695 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21492.49455504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94450724 PAW double counting = 18635.66855875 -18491.03656387 entropy T*S EENTRO = 0.05509328 eigenvalues EBANDS = -2165.03048624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.41908012 eV energy without entropy = -378.47417340 energy(sigma->0) = -378.43744454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3712174E-02 (-0.5546707E-03) number of electron 184.0000063 magnetization augmentation part 6.0837276 magnetization Broyden mixing: rms(total) = 0.21097E-01 rms(broyden)= 0.21079E-01 rms(prec ) = 0.27712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2293 2.8009 2.6604 1.1914 1.1914 1.0726 1.0726 0.8578 0.5630 0.5630 0.3196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21504.68549779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09640737 PAW double counting = 18621.11509144 -18476.46510002 entropy T*S EENTRO = 0.05288566 eigenvalues EBANDS = -2153.01094472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.42279229 eV energy without entropy = -378.47567795 energy(sigma->0) = -378.44042084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5888187E-02 (-0.4276145E-03) number of electron 184.0000063 magnetization augmentation part 6.0838398 magnetization Broyden mixing: rms(total) = 0.14155E-01 rms(broyden)= 0.14121E-01 rms(prec ) = 0.19671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 3.4041 2.5591 1.5050 1.5050 1.0714 1.0714 0.8977 0.6888 0.6888 0.4570 0.3207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21510.32599074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14031968 PAW double counting = 18612.35579572 -18467.70135770 entropy T*S EENTRO = 0.05408558 eigenvalues EBANDS = -2147.42589877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.42868048 eV energy without entropy = -378.48276605 energy(sigma->0) = -378.44670900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1112481E-01 (-0.2944147E-03) number of electron 184.0000064 magnetization augmentation part 6.0834485 magnetization Broyden mixing: rms(total) = 0.12318E-01 rms(broyden)= 0.12288E-01 rms(prec ) = 0.15514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3499 4.1004 2.4791 1.9039 1.1732 1.1732 1.1619 1.1619 0.7629 0.7629 0.6956 0.5009 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21520.34863109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21841022 PAW double counting = 18598.74910710 -18454.08945235 entropy T*S EENTRO = 0.05547514 eigenvalues EBANDS = -2137.49908007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.43980529 eV energy without entropy = -378.49528043 energy(sigma->0) = -378.45829701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7688120E-02 (-0.2750083E-03) number of electron 184.0000063 magnetization augmentation part 6.0825287 magnetization Broyden mixing: rms(total) = 0.61841E-02 rms(broyden)= 0.61598E-02 rms(prec ) = 0.80848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4168 5.0824 2.4252 2.3341 1.2501 1.2501 1.1014 1.1014 1.0048 0.7231 0.7231 0.5500 0.5500 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21526.55202450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26281230 PAW double counting = 18594.36078293 -18449.69940629 entropy T*S EENTRO = 0.05446171 eigenvalues EBANDS = -2131.34848532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.44749341 eV energy without entropy = -378.50195512 energy(sigma->0) = -378.46564732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6106185E-02 (-0.6407980E-04) number of electron 184.0000063 magnetization augmentation part 6.0825527 magnetization Broyden mixing: rms(total) = 0.55684E-02 rms(broyden)= 0.55629E-02 rms(prec ) = 0.67204E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 5.4381 2.4709 2.4709 1.2897 1.2897 1.0504 1.0504 0.9284 0.9284 0.7963 0.7963 0.7607 0.5133 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21529.66122167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27029949 PAW double counting = 18592.66235540 -18447.99918544 entropy T*S EENTRO = 0.05440006 eigenvalues EBANDS = -2128.25461320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.45359960 eV energy without entropy = -378.50799966 energy(sigma->0) = -378.47173295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5549455E-02 (-0.3655099E-04) number of electron 184.0000063 magnetization augmentation part 6.0826409 magnetization Broyden mixing: rms(total) = 0.29467E-02 rms(broyden)= 0.29395E-02 rms(prec ) = 0.39066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 6.1079 2.6843 2.4724 1.5350 1.5350 1.1193 1.0338 1.0338 0.9156 0.9156 0.7562 0.7562 0.6738 0.5147 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21531.02656480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26956630 PAW double counting = 18597.57466734 -18452.91102784 entropy T*S EENTRO = 0.05429516 eigenvalues EBANDS = -2126.89445096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.45914905 eV energy without entropy = -378.51344421 energy(sigma->0) = -378.47724744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5502111E-02 (-0.2614634E-04) number of electron 184.0000063 magnetization augmentation part 6.0825215 magnetization Broyden mixing: rms(total) = 0.20975E-02 rms(broyden)= 0.20927E-02 rms(prec ) = 0.27154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 6.6768 3.1342 2.3413 1.8013 1.2593 1.2593 1.0590 1.0590 1.0470 1.0470 0.7744 0.7744 0.7107 0.7107 0.5133 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21532.03276725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.26069762 PAW double counting = 18600.94848427 -18456.28417158 entropy T*S EENTRO = 0.05402103 eigenvalues EBANDS = -2125.88528101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.46465116 eV energy without entropy = -378.51867219 energy(sigma->0) = -378.48265817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2827003E-02 (-0.1147293E-04) number of electron 184.0000063 magnetization augmentation part 6.0824743 magnetization Broyden mixing: rms(total) = 0.14030E-02 rms(broyden)= 0.14027E-02 rms(prec ) = 0.18399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5907 7.1880 3.5304 2.2229 2.2229 1.4555 1.4555 1.0721 1.0721 1.0660 1.0660 0.7842 0.7842 0.8331 0.7268 0.7268 0.5136 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21532.52057186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25608817 PAW double counting = 18601.88410171 -18457.21985133 entropy T*S EENTRO = 0.05408790 eigenvalues EBANDS = -2125.39569853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.46747817 eV energy without entropy = -378.52156607 energy(sigma->0) = -378.48550747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2415010E-02 (-0.1135538E-04) number of electron 184.0000063 magnetization augmentation part 6.0824488 magnetization Broyden mixing: rms(total) = 0.86503E-03 rms(broyden)= 0.86206E-03 rms(prec ) = 0.11216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6063 7.4344 3.8572 2.3474 2.3474 1.3790 1.3790 1.0957 1.0957 1.1337 1.1337 1.0031 0.8003 0.8003 0.7610 0.7546 0.7546 0.5138 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21532.82120564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25167050 PAW double counting = 18602.02125310 -18457.35720531 entropy T*S EENTRO = 0.05424095 eigenvalues EBANDS = -2125.09301254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.46989318 eV energy without entropy = -378.52413413 energy(sigma->0) = -378.48797349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9400353E-03 (-0.2706427E-05) number of electron 184.0000063 magnetization augmentation part 6.0823748 magnetization Broyden mixing: rms(total) = 0.52315E-03 rms(broyden)= 0.52287E-03 rms(prec ) = 0.71109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6958 8.0257 4.4701 2.5472 2.5472 1.5997 1.5997 1.2487 1.2487 1.1131 1.1131 1.0172 0.7992 0.7992 0.9018 0.9018 0.7258 0.7258 0.5137 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21532.97014653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25144621 PAW double counting = 18602.57277707 -18457.90873712 entropy T*S EENTRO = 0.05417795 eigenvalues EBANDS = -2124.94471656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47083321 eV energy without entropy = -378.52501117 energy(sigma->0) = -378.48889253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8389582E-03 (-0.4647428E-05) number of electron 184.0000063 magnetization augmentation part 6.0824253 magnetization Broyden mixing: rms(total) = 0.49262E-03 rms(broyden)= 0.49233E-03 rms(prec ) = 0.56708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6905 8.2041 4.8346 2.6028 2.6028 1.6681 1.4279 1.2006 1.2006 1.1056 1.1056 1.1689 1.0204 1.0204 0.7918 0.7918 0.7414 0.7414 0.7449 0.5138 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21533.05225013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24999733 PAW double counting = 18602.11453096 -18457.45032374 entropy T*S EENTRO = 0.05418888 eigenvalues EBANDS = -2124.86218124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47167217 eV energy without entropy = -378.52586105 energy(sigma->0) = -378.48973513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1514743E-03 (-0.3224645E-06) number of electron 184.0000063 magnetization augmentation part 6.0824178 magnetization Broyden mixing: rms(total) = 0.31833E-03 rms(broyden)= 0.31792E-03 rms(prec ) = 0.39539E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7275 8.4012 5.1396 2.7362 2.6443 1.6716 1.6716 1.4656 1.4656 1.1275 1.1275 1.1309 1.1309 0.8012 0.8012 0.9364 0.8592 0.8592 0.7362 0.7362 0.5137 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21533.07028735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25009361 PAW double counting = 18601.91691440 -18457.25289345 entropy T*S EENTRO = 0.05422271 eigenvalues EBANDS = -2124.84423933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47182365 eV energy without entropy = -378.52604636 energy(sigma->0) = -378.48989788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1619674E-03 (-0.9999125E-06) number of electron 184.0000063 magnetization augmentation part 6.0823848 magnetization Broyden mixing: rms(total) = 0.40831E-03 rms(broyden)= 0.40796E-03 rms(prec ) = 0.44149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7116 8.4561 5.5324 2.9466 2.5063 2.0562 1.4684 1.4684 1.1145 1.1145 1.0664 1.0664 1.1456 1.1456 0.8051 0.8051 0.9476 0.8542 0.8542 0.7331 0.7331 0.5137 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21533.08486866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24983579 PAW double counting = 18601.66839155 -18457.00444012 entropy T*S EENTRO = 0.05420751 eigenvalues EBANDS = -2124.82947744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47198561 eV energy without entropy = -378.52619312 energy(sigma->0) = -378.49005478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6178377E-04 (-0.2007078E-06) number of electron 184.0000063 magnetization augmentation part 6.0823665 magnetization Broyden mixing: rms(total) = 0.22788E-03 rms(broyden)= 0.22775E-03 rms(prec ) = 0.25579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7321 8.5241 5.7167 3.2726 2.4892 2.2868 1.2413 1.2413 1.4833 1.4833 1.1191 1.1191 1.1812 1.1812 0.3226 0.8002 0.8002 0.5137 0.9428 0.9428 0.7372 0.7372 0.9009 0.8004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21533.09406004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24993295 PAW double counting = 18601.70767319 -18457.04370413 entropy T*S EENTRO = 0.05419681 eigenvalues EBANDS = -2124.82045195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47204740 eV energy without entropy = -378.52624421 energy(sigma->0) = -378.49011300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5302689E-04 (-0.5837930E-06) number of electron 184.0000063 magnetization augmentation part 6.0823937 magnetization Broyden mixing: rms(total) = 0.29838E-03 rms(broyden)= 0.29811E-03 rms(prec ) = 0.31464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7619 8.5756 6.2583 3.6994 2.5793 2.3332 1.9009 1.0833 1.0833 1.4138 1.4138 1.0510 1.0510 1.1630 1.0795 1.0795 0.8004 0.8004 0.8931 0.8578 0.8578 0.7380 0.7380 0.3226 0.5137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21533.10041575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24982866 PAW double counting = 18601.61244373 -18456.94833971 entropy T*S EENTRO = 0.05419252 eigenvalues EBANDS = -2124.81417564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47210042 eV energy without entropy = -378.52629294 energy(sigma->0) = -378.49016460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3159137E-04 (-0.1601848E-06) number of electron 184.0000063 magnetization augmentation part 6.0823987 magnetization Broyden mixing: rms(total) = 0.21356E-03 rms(broyden)= 0.21353E-03 rms(prec ) = 0.22344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7551 8.6548 6.4550 3.9595 2.5373 2.5373 1.6535 1.6535 1.0026 1.0026 1.3144 1.3144 1.1087 1.1087 0.3226 1.1267 1.0342 1.0342 0.8010 0.8010 0.5137 0.8420 0.8420 0.7354 0.7354 0.7870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21533.10715171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24980031 PAW double counting = 18601.63632641 -18456.97224113 entropy T*S EENTRO = 0.05419385 eigenvalues EBANDS = -2124.80742551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47213201 eV energy without entropy = -378.52632587 energy(sigma->0) = -378.49019663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8002120E-05 (-0.8922500E-07) number of electron 184.0000063 magnetization augmentation part 6.0823987 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15173.23266017 -Hartree energ DENC = -21533.11224775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24988640 PAW double counting = 18601.66608949 -18457.00203821 entropy T*S EENTRO = 0.05419359 eigenvalues EBANDS = -2124.80238930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47214002 eV energy without entropy = -378.52633361 energy(sigma->0) = -378.49020455 -------------------------------------------------------------------------------------------------------- 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 -57.4823 2 -57.5316 3 -57.9702 4 -57.9317 5 -57.4579 6 -57.8505 7 -93.1234 8 -93.4397 9 -93.0265 10 -93.4161 11 -92.9028 12 -93.2659 13 -93.6811 14 -93.1190 15 -93.1453 16 -92.6745 17 -79.4572 18 -80.0064 19 -80.4341 20 -80.1584 21 -79.5935 22 -79.5925 23 -80.1437 24 -80.1424 25 -72.0857 26 -72.2820 27 -72.0782 28 -71.9333 29 -72.2253 30 -72.3643 31 -41.7492 32 -41.6316 33 -43.4361 34 -41.2650 35 -41.2233 36 -41.3200 37 -41.7802 38 -41.8413 39 -41.7622 40 -44.8470 41 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----------------------------------------------------------------------------------- 6.76899 10.49749 5.16963 0.129347 -0.167659 -0.095064 8.37233 7.88034 4.46345 -0.022779 -0.043450 0.013620 4.46981 9.07080 3.69585 -0.044984 0.056070 -0.092018 19.65639 12.90585 7.01916 -0.507594 1.069545 0.225823 17.11956 11.55578 7.96864 -2.085304 4.086239 -0.824513 17.56632 15.50958 6.98231 0.111271 -0.124822 0.311033 8.37089 9.75159 4.55085 -0.815070 -0.331715 -0.447792 5.40008 10.66893 3.96646 -0.292117 0.275733 -0.067385 10.91602 10.65982 5.63890 1.490923 0.661473 0.750306 13.30710 9.37181 5.13341 -1.008460 -0.345038 -1.689823 11.51072 8.28149 7.51151 -0.014026 1.746688 1.138491 18.37671 11.60429 6.58578 -0.969443 -0.200572 -0.453312 19.14821 14.59555 6.32729 -0.589520 0.998967 -0.635150 18.82608 8.44127 6.20797 0.256873 0.944568 1.941287 16.74101 6.48341 5.15840 1.561661 -0.526451 1.727052 16.67078 7.33876 8.12523 -0.915920 0.809315 -0.232180 8.78283 10.34613 3.06053 -0.202608 0.121200 0.046194 9.39410 10.27541 5.71495 -1.998839 -0.529373 0.541253 6.14304 11.22567 2.56763 0.149807 -0.215317 0.307295 4.33180 11.88125 4.40574 0.192303 -0.094326 -0.202289 17.50273 11.85022 5.13286 0.260445 -1.131342 2.108742 18.88513 10.06615 6.67795 0.463065 -1.545842 -0.909453 18.89068 14.37689 4.67604 0.330518 0.030255 -0.068778 20.41451 15.69951 6.45180 -0.198098 0.147630 0.767240 11.84784 9.25461 6.10479 0.714802 0.048089 -0.411661 10.71642 9.14258 8.84303 0.353750 -0.702848 -0.915984 13.14182 11.05602 4.46120 -2.436039 0.705133 0.609637 17.39825 7.53030 6.56256 -0.732601 -0.966538 -1.813199 17.71285 7.70840 9.38635 2.882221 0.919406 2.236509 17.81155 5.19572 4.59931 -1.243333 1.112077 0.267501 6.46449 9.92550 6.05656 -0.133344 -0.049079 0.088315 7.06981 11.49371 5.52526 -0.065572 0.133270 0.022640 8.04627 10.81839 2.60547 0.175714 -0.124257 0.151609 8.21166 7.41378 5.45045 0.002883 0.050272 -0.087465 9.32698 7.49734 4.06179 -0.088853 0.084036 0.039672 7.56985 7.53727 3.78310 0.130978 0.033209 0.104472 3.67445 9.20115 2.94757 -0.043698 -0.052448 -0.023075 4.00507 8.73597 4.63405 -0.055057 -0.040533 0.050142 5.13157 8.26355 3.35031 0.022475 0.012230 -0.016981 5.58109 11.65287 1.91315 -0.217648 0.187888 -0.280461 3.49368 11.59492 4.78835 -0.242810 -0.020330 0.097369 11.30106 11.08948 4.26139 -2.297360 -0.489363 -0.202148 11.19115 11.83780 6.58996 -0.161990 -0.414144 -0.326659 14.49045 9.08555 5.96272 0.391514 0.258227 0.145185 13.46825 8.22944 3.84897 -0.405799 1.557134 1.631102 10.59361 7.28081 7.13172 -1.027153 -1.259156 -0.370964 12.73210 7.73868 8.12208 0.427725 -0.140027 -0.102030 9.77812 9.48634 8.71512 -0.526271 0.048890 -0.151493 11.18481 9.74379 9.49965 0.528795 0.202434 0.211204 13.95691 11.46468 4.76279 3.452842 1.770960 0.591848 12.26536 11.85531 4.80414 3.945338 -2.939376 -1.084835 19.41545 12.98753 8.09190 -0.020187 0.085094 0.232772 20.76061 12.90662 7.04083 -0.178454 -0.540972 -0.672372 17.85842 12.46006 4.50454 0.687977 1.133523 -0.948564 17.34535 12.10685 8.93887 -0.212558 -0.405445 -1.066729 16.93796 10.55494 8.19648 -0.651209 -1.891765 0.415450 16.10084 12.06026 7.46939 2.189370 -1.267749 1.518180 17.49756 16.52905 6.54608 0.315861 -0.269876 -0.050880 17.57517 15.66607 8.08117 0.088021 -0.114905 -0.167084 16.58314 15.05077 6.75332 0.411865 -0.239537 -0.029604 19.00972 15.10532 4.03099 -0.030120 -0.285849 0.571146 20.41274 16.24450 7.27713 0.027081 -0.425611 -0.740758 19.05991 8.32878 4.79705 0.200445 -0.092606 -1.089601 19.95714 7.95073 7.05517 0.046328 -0.219937 -0.261163 15.52577 5.81938 5.67910 -0.159238 0.049883 0.102761 16.51729 7.31369 4.01976 -0.205161 0.703376 -0.899453 15.56360 8.36561 8.36202 0.231151 -0.391198 -0.251408 16.11357 5.97741 8.28355 0.018353 -0.253178 -0.110297 17.87772 8.72096 9.67420 -0.422898 -1.654590 -0.517816 18.59541 7.16508 9.65519 -1.643539 0.824020 -0.622829 18.52422 5.43323 3.93314 0.482373 0.024738 -0.327688 18.06747 4.42727 5.19308 0.191578 -0.384350 0.295109 ----------------------------------------------------------------------------------- total drift: 0.002214 -0.005895 -0.020408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -378.4721400167 eV energy without entropy= -378.5263336069 energy(sigma->0) = -378.49020455 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.511 0.014 2.199 2 0.671 1.498 0.017 2.186 3 0.672 1.507 0.017 2.196 4 0.672 1.478 0.014 2.163 5 0.672 1.467 0.016 2.154 6 0.669 1.472 0.017 2.157 7 0.671 0.974 0.341 1.986 8 0.674 0.967 0.320 1.961 9 0.688 1.002 0.321 2.012 10 0.676 0.904 0.198 1.778 11 0.684 0.993 0.234 1.911 12 0.664 0.944 0.326 1.934 13 0.668 0.916 0.292 1.875 14 0.675 0.958 0.263 1.896 15 0.682 0.954 0.203 1.839 16 0.681 0.999 0.259 1.939 17 1.244 2.945 0.010 4.199 18 1.244 3.005 0.007 4.256 19 1.242 2.956 0.010 4.208 20 1.246 2.942 0.011 4.199 21 1.245 2.943 0.011 4.198 22 1.237 2.967 0.005 4.209 23 1.239 2.945 0.009 4.193 24 1.248 2.922 0.010 4.180 25 0.973 2.195 0.006 3.174 26 0.964 2.227 0.014 3.205 27 0.997 2.133 0.015 3.146 28 0.974 2.169 0.006 3.149 29 0.961 2.207 0.012 3.180 30 0.962 2.236 0.014 3.212 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.162 33 0.146 0.006 0.000 0.152 34 0.161 0.002 0.000 0.163 35 0.160 0.002 0.000 0.162 36 0.161 0.002 0.000 0.163 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.157 0.006 0.000 0.163 41 0.157 0.006 0.000 0.163 42 0.153 0.001 0.000 0.154 43 0.147 0.001 0.000 0.148 44 0.152 0.001 0.000 0.153 45 0.130 0.000 0.000 0.130 46 0.163 0.001 0.000 0.163 47 0.153 0.001 0.000 0.154 48 0.164 0.004 0.000 0.169 49 0.164 0.004 0.000 0.168 50 0.181 0.005 0.000 0.186 51 0.119 0.002 0.000 0.122 52 0.160 0.002 0.000 0.163 53 0.157 0.002 0.000 0.159 54 0.161 0.007 0.001 0.168 55 0.155 0.002 0.000 0.157 56 0.175 0.003 0.000 0.177 57 0.139 0.001 0.000 0.140 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.162 61 0.150 0.005 0.000 0.156 62 0.150 0.005 0.000 0.155 63 0.159 0.001 0.000 0.160 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.158 0.001 0.000 0.159 67 0.149 0.001 0.000 0.149 68 0.153 0.001 0.000 0.154 69 0.149 0.003 0.000 0.152 70 0.148 0.003 0.000 0.152 71 0.164 0.004 0.000 0.169 72 0.164 0.004 0.000 0.169 -------------------------------------------------- tot 33.11 55.45 3.00 91.55 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 685.114 User time (sec): 612.979 System time (sec): 72.135 Elapsed time (sec): 685.043 Maximum memory used (kb): 1290744. Average memory used (kb): N/A Minor page faults: 353094 Major page faults: 0 Voluntary context switches: 12465