vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 10:11:11 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 0.225 0.525 0.344- 31 1.10 32 1.10 8 1.83 7 1.87 2 0.279 0.394 0.297- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.149 0.454 0.246- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.655 0.644 0.469- 52 1.10 53 1.13 12 1.88 13 1.91 5 0.568 0.579 0.529- 56 1.07 55 1.14 57 1.14 12 1.89 6 0.586 0.776 0.466- 59 1.11 60 1.11 58 1.11 13 1.94 7 0.279 0.487 0.303- 18 1.64 17 1.66 1 1.87 2 1.87 8 0.180 0.534 0.264- 20 1.67 19 1.68 1 1.83 3 1.87 9 0.365 0.533 0.376- 42 1.50 43 1.53 18 1.60 25 1.74 10 0.443 0.466 0.339- 44 1.51 45 1.61 25 1.74 27 1.84 11 0.384 0.416 0.500- 46 1.47 47 1.49 25 1.73 26 1.74 12 0.612 0.580 0.438- 22 1.63 21 1.65 4 1.88 5 1.89 13 0.638 0.730 0.422- 23 1.68 24 1.70 4 1.91 6 1.94 14 0.628 0.423 0.416- 63 1.48 64 1.49 22 1.65 28 1.76 15 0.559 0.324 0.346- 66 1.46 65 1.50 30 1.74 28 1.80 16 0.556 0.367 0.543- 68 1.49 67 1.52 29 1.70 28 1.77 17 0.292 0.518 0.203- 33 0.98 7 1.66 18 0.313 0.514 0.380- 9 1.60 7 1.64 19 0.205 0.561 0.171- 40 0.97 8 1.68 20 0.144 0.594 0.293- 41 0.97 8 1.67 21 0.584 0.592 0.344- 54 0.95 12 1.65 22 0.629 0.503 0.445- 12 1.63 14 1.65 23 0.630 0.719 0.312- 61 0.98 13 1.68 24 0.681 0.785 0.431- 62 0.99 13 1.70 25 0.396 0.463 0.407- 11 1.73 9 1.74 10 1.74 26 0.357 0.457 0.589- 49 1.02 48 1.02 11 1.74 27 0.439 0.553 0.299- 50 0.99 51 1.27 10 1.84 28 0.580 0.375 0.436- 14 1.76 16 1.77 15 1.80 29 0.592 0.386 0.627- 70 1.03 69 1.03 16 1.70 30 0.594 0.260 0.307- 71 1.02 72 1.02 15 1.74 31 0.215 0.496 0.403- 1 1.10 32 0.235 0.575 0.368- 1 1.10 33 0.268 0.541 0.173- 17 0.98 34 0.273 0.371 0.363- 2 1.10 35 0.311 0.375 0.270- 2 1.10 36 0.252 0.377 0.252- 2 1.10 37 0.122 0.460 0.196- 3 1.10 38 0.133 0.437 0.308- 3 1.10 39 0.171 0.413 0.223- 3 1.10 40 0.186 0.583 0.127- 19 0.97 41 0.116 0.580 0.319- 20 0.97 42 0.377 0.555 0.284- 9 1.50 43 0.373 0.592 0.439- 9 1.53 44 0.483 0.453 0.399- 10 1.51 45 0.449 0.413 0.259- 10 1.61 46 0.352 0.363 0.474- 11 1.47 47 0.424 0.387 0.541- 11 1.49 48 0.326 0.475 0.581- 26 1.02 49 0.372 0.487 0.633- 26 1.02 50 0.468 0.573 0.316- 27 0.99 51 0.411 0.594 0.330- 27 1.27 52 0.647 0.649 0.540- 4 1.10 53 0.692 0.645 0.470- 4 1.13 54 0.596 0.623 0.300- 21 0.95 55 0.577 0.605 0.594- 5 1.14 56 0.561 0.528 0.541- 5 1.07 57 0.537 0.602 0.498- 5 1.14 58 0.583 0.827 0.437- 6 1.11 59 0.586 0.783 0.539- 6 1.11 60 0.553 0.753 0.451- 6 1.11 61 0.634 0.755 0.269- 23 0.98 62 0.681 0.812 0.486- 24 0.99 63 0.636 0.416 0.319- 14 1.48 64 0.666 0.398 0.471- 14 1.49 65 0.518 0.291 0.379- 15 1.50 66 0.551 0.366 0.268- 15 1.46 67 0.519 0.418 0.558- 16 1.52 68 0.537 0.299 0.553- 16 1.49 69 0.596 0.435 0.645- 29 1.03 70 0.619 0.359 0.644- 29 1.03 71 0.618 0.272 0.263- 30 1.02 72 0.603 0.221 0.347- 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) 0.225419190 0.524849960 0.344014630 0.278761740 0.393959810 0.297036380 0.148709400 0.453645350 0.245865170 0.654727440 0.644064510 0.468763310 0.568082570 0.579302750 0.529030250 0.585619020 0.775616040 0.466182600 0.278566740 0.487451460 0.302571980 0.179645440 0.533591240 0.263897350 0.364851090 0.533171290 0.375985780 0.443105620 0.465923630 0.339418420 0.383798990 0.416270120 0.500396180 0.611740360 0.579785160 0.437814770 0.638231490 0.729577000 0.422049050 0.627695270 0.423443520 0.416111980 0.558987800 0.324063390 0.345852360 0.555856040 0.367373880 0.542754300 0.292468560 0.517557720 0.203398790 0.313009810 0.513721860 0.380346770 0.204510320 0.561254050 0.170734620 0.144181950 0.594039280 0.293179790 0.584360840 0.592414050 0.343543440 0.629412330 0.503152220 0.445437840 0.629865950 0.718871890 0.312206790 0.681176040 0.784728030 0.430871110 0.395725400 0.463175340 0.406684610 0.357104840 0.456530500 0.588671530 0.439089220 0.552756620 0.299206180 0.579852680 0.375136390 0.435741310 0.591508900 0.385825400 0.627475670 0.593608640 0.260373690 0.307424050 0.215178540 0.496309100 0.403364000 0.235347060 0.574881310 0.367972910 0.267934220 0.540929140 0.173315970 0.273412410 0.370781300 0.362740000 0.310540880 0.374956140 0.270282750 0.252065200 0.377027690 0.251799530 0.122196230 0.460126480 0.196069930 0.133184580 0.436831540 0.308428950 0.170729400 0.413218360 0.222851160 0.185706970 0.582687020 0.127011900 0.116182990 0.579836970 0.318637690 0.377112220 0.554631680 0.283618220 0.372594120 0.592386000 0.438943640 0.482939190 0.453337620 0.398711530 0.449053350 0.413011120 0.259105870 0.352343940 0.363394640 0.474107390 0.424324810 0.386600120 0.541456270 0.325624370 0.474556920 0.580629040 0.372406680 0.487408390 0.632866320 0.468132080 0.572938170 0.316017850 0.410835620 0.594267010 0.329699400 0.646753060 0.649072620 0.539867920 0.692387080 0.644752100 0.469542640 0.595719830 0.622822420 0.300199860 0.577434410 0.605016080 0.593871560 0.561317820 0.527719720 0.541177330 0.537215040 0.602435940 0.497694370 0.583478050 0.826678260 0.436886530 0.586140070 0.783288850 0.539279530 0.552894720 0.752573870 0.450742830 0.633998090 0.755125220 0.269298530 0.680691640 0.812085340 0.485694370 0.635714400 0.416328600 0.319271160 0.665530800 0.397687260 0.470805860 0.517591180 0.290699320 0.379153360 0.550828420 0.365974460 0.267722910 0.519025420 0.418144950 0.557578740 0.537332570 0.298592460 0.552655670 0.596056490 0.435073000 0.644858160 0.619412710 0.358768980 0.643712700 0.617948780 0.271548800 0.262591880 0.602688790 0.221171840 0.346904790 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) 0.22541919 0.52484996 0.34401463 0.27876174 0.39395981 0.29703638 0.14870940 0.45364535 0.24586517 0.65472744 0.64406451 0.46876331 0.56808257 0.57930275 0.52903025 0.58561902 0.77561604 0.46618260 0.27856674 0.48745146 0.30257198 0.17964544 0.53359124 0.26389735 0.36485109 0.53317129 0.37598578 0.44310562 0.46592363 0.33941842 0.38379899 0.41627012 0.50039618 0.61174036 0.57978516 0.43781477 0.63823149 0.72957700 0.42204905 0.62769527 0.42344352 0.41611198 0.55898780 0.32406339 0.34585236 0.55585604 0.36737388 0.54275430 0.29246856 0.51755772 0.20339879 0.31300981 0.51372186 0.38034677 0.20451032 0.56125405 0.17073462 0.14418195 0.59403928 0.29317979 0.58436084 0.59241405 0.34354344 0.62941233 0.50315222 0.44543784 0.62986595 0.71887189 0.31220679 0.68117604 0.78472803 0.43087111 0.39572540 0.46317534 0.40668461 0.35710484 0.45653050 0.58867153 0.43908922 0.55275662 0.29920618 0.57985268 0.37513639 0.43574131 0.59150890 0.38582540 0.62747567 0.59360864 0.26037369 0.30742405 0.21517854 0.49630910 0.40336400 0.23534706 0.57488131 0.36797291 0.26793422 0.54092914 0.17331597 0.27341241 0.37078130 0.36274000 0.31054088 0.37495614 0.27028275 0.25206520 0.37702769 0.25179953 0.12219623 0.46012648 0.19606993 0.13318458 0.43683154 0.30842895 0.17072940 0.41321836 0.22285116 0.18570697 0.58268702 0.12701190 0.11618299 0.57983697 0.31863769 0.37711222 0.55463168 0.28361822 0.37259412 0.59238600 0.43894364 0.48293919 0.45333762 0.39871153 0.44905335 0.41301112 0.25910587 0.35234394 0.36339464 0.47410739 0.42432481 0.38660012 0.54145627 0.32562437 0.47455692 0.58062904 0.37240668 0.48740839 0.63286632 0.46813208 0.57293817 0.31601785 0.41083562 0.59426701 0.32969940 0.64675306 0.64907262 0.53986792 0.69238708 0.64475210 0.46954264 0.59571983 0.62282242 0.30019986 0.57743441 0.60501608 0.59387156 0.56131782 0.52771972 0.54117733 0.53721504 0.60243594 0.49769437 0.58347805 0.82667826 0.43688653 0.58614007 0.78328885 0.53927953 0.55289472 0.75257387 0.45074283 0.63399809 0.75512522 0.26929853 0.68069164 0.81208534 0.48569437 0.63571440 0.41632860 0.31927116 0.66553080 0.39768726 0.47080586 0.51759118 0.29069932 0.37915336 0.55082842 0.36597446 0.26772291 0.51902542 0.41814495 0.55757874 0.53733257 0.29859246 0.55265567 0.59605649 0.43507300 0.64485816 0.61941271 0.35876898 0.64371270 0.61794878 0.27154880 0.26259188 0.60268879 0.22117184 0.34690479 position of ions in cartesian coordinates (Angst): 6.76257570 10.49699920 5.16021945 8.36285220 7.87919620 4.45554570 4.46128200 9.07290700 3.68797755 19.64182320 12.88129020 7.03144965 17.04247710 11.58605500 7.93545375 17.56857060 15.51232080 6.99273900 8.35700220 9.74902920 4.53857970 5.38936320 10.67182480 3.95846025 10.94553270 10.66342580 5.63978670 13.29316860 9.31847260 5.09127630 11.51396970 8.32540240 7.50594270 18.35221080 11.59570320 6.56722155 19.14694470 14.59154000 6.33073575 18.83085810 8.46887040 6.24167970 16.76963400 6.48126780 5.18778540 16.67568120 7.34747760 8.14131450 8.77405680 10.35115440 3.05098185 9.39029430 10.27443720 5.70520155 6.13530960 11.22508100 2.56101930 4.32545850 11.88078560 4.39769685 17.53082520 11.84828100 5.15315160 18.88236990 10.06304440 6.68156760 18.89597850 14.37743780 4.68310185 20.43528120 15.69456060 6.46306665 11.87176200 9.26350680 6.10026915 10.71314520 9.13061000 8.83007295 13.17267660 11.05513240 4.48809270 17.39558040 7.50272780 6.53611965 17.74526700 7.71650800 9.41213505 17.80825920 5.20747380 4.61136075 6.45535620 9.92618200 6.05046000 7.06041180 11.49762620 5.51959365 8.03802660 10.81858280 2.59973955 8.20237230 7.41562600 5.44110000 9.31622640 7.49912280 4.05424125 7.56195600 7.54055380 3.77699295 3.66588690 9.20252960 2.94104895 3.99553740 8.73663080 4.62643425 5.12188200 8.26436720 3.34276740 5.57120910 11.65374040 1.90517850 3.48548970 11.59673940 4.77956535 11.31336660 11.09263360 4.25427330 11.17782360 11.84772000 6.58415460 14.48817570 9.06675240 5.98067295 13.47160050 8.26022240 3.88658805 10.57031820 7.26789280 7.11161085 12.72974430 7.73200240 8.12184405 9.76873110 9.49113840 8.70943560 11.17220040 9.74816780 9.49299480 14.04396240 11.45876340 4.74026775 12.32506860 11.88534020 4.94549100 19.40259180 12.98145240 8.09801880 20.77161240 12.89504200 7.04313960 17.87159490 12.45644840 4.50299790 17.32303230 12.10032160 8.90807340 16.83953460 10.55439440 8.11765995 16.11645120 12.04871880 7.46541555 17.50434150 16.53356520 6.55329795 17.58420210 15.66577700 8.08919295 16.58684160 15.05147740 6.76114245 19.01994270 15.10250440 4.03947795 20.42074920 16.24170680 7.28541555 19.07143200 8.32657200 4.78906740 19.96592400 7.95374520 7.06208790 15.52773540 5.81398640 5.68730040 16.52485260 7.31948920 4.01584365 15.57076260 8.36289900 8.36368110 16.11997710 5.97184920 8.28983505 17.88169470 8.70146000 9.67287240 18.58238130 7.17537960 9.65569050 18.53846340 5.43097600 3.93887820 18.08066370 4.42343680 5.20357185 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1426 (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) : 0.1442364E+04 (-0.4417360E+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 = 15170.68904278 -Hartree energ DENC = -20698.65585028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75025251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02288195 eigenvalues EBANDS = -1099.24691775 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1442.36359750 eV energy without entropy = 1442.38647944 energy(sigma->0) = 1442.37122481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1215570E+04 (-0.1139591E+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 = 15170.68904278 -Hartree energ DENC = -20698.65585028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75025251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01831732 eigenvalues EBANDS = -2314.85853589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 226.79317863 eV energy without entropy = 226.77486131 energy(sigma->0) = 226.78707285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5853914E+03 (-0.5818285E+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 = 15170.68904278 -Hartree energ DENC = -20698.65585028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75025251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01706669 eigenvalues EBANDS = -2900.24867809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.59821420 eV energy without entropy = -358.61528089 energy(sigma->0) = -358.60390310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6978990E+02 (-0.6949693E+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 = 15170.68904278 -Hartree energ DENC = -20698.65585028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75025251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160884 eigenvalues EBANDS = -2970.03312148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.38811545 eV energy without entropy = -428.39972429 energy(sigma->0) = -428.39198506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1641845E+01 (-0.1638935E+01) number of electron 183.9999965 magnetization augmentation part 8.2392189 magnetization Broyden mixing: rms(total) = 0.42267E+01 rms(broyden)= 0.42243E+01 rms(prec ) = 0.43864E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -20698.65585028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75025251 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160883 eigenvalues EBANDS = -2971.67496679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.02996076 eV energy without entropy = -430.04156959 energy(sigma->0) = -430.03383037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4513857E+02 (-0.1483348E+02) number of electron 183.9999968 magnetization augmentation part 6.3183585 magnetization Broyden mixing: rms(total) = 0.20689E+01 rms(broyden)= 0.20682E+01 rms(prec ) = 0.21061E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1367 1.1367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21123.56499127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.77392218 PAW double counting = 10041.24718137 -9895.64726347 entropy T*S EENTRO = 0.04007368 eigenvalues EBANDS = -2521.67106572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.89139485 eV energy without entropy = -384.93146853 energy(sigma->0) = -384.90475274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3315746E+01 (-0.1200260E+01) number of electron 183.9999967 magnetization augmentation part 6.0484455 magnetization Broyden mixing: rms(total) = 0.10300E+01 rms(broyden)= 0.10298E+01 rms(prec ) = 0.10551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2813 1.2813 1.2813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21258.44212581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.49494057 PAW double counting = 14779.51187576 -14634.53690604 entropy T*S EENTRO = 0.03050456 eigenvalues EBANDS = -2390.56468592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.57564850 eV energy without entropy = -381.60615306 energy(sigma->0) = -381.58581669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1444934E+01 (-0.1839433E+00) number of electron 183.9999967 magnetization augmentation part 6.1331147 magnetization Broyden mixing: rms(total) = 0.41920E+00 rms(broyden)= 0.41915E+00 rms(prec ) = 0.43767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4761 2.2731 1.0776 1.0776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21333.91289035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.50718026 PAW double counting = 16982.84292359 -16838.07518613 entropy T*S EENTRO = 0.05620461 eigenvalues EBANDS = -2317.47969469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.13071434 eV energy without entropy = -380.18691895 energy(sigma->0) = -380.14944921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5249476E+00 (-0.8721510E-01) number of electron 183.9999967 magnetization augmentation part 6.1026093 magnetization Broyden mixing: rms(total) = 0.12399E+00 rms(broyden)= 0.12380E+00 rms(prec ) = 0.14476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3120 2.3088 1.0650 1.0650 0.8092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21417.05686828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.59235541 PAW double counting = 18590.04961128 -18445.56284931 entropy T*S EENTRO = 0.04451912 eigenvalues EBANDS = -2237.60328335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.60576675 eV energy without entropy = -379.65028587 energy(sigma->0) = -379.62060646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.4734013E-01 (-0.4570084E-01) number of electron 183.9999968 magnetization augmentation part 6.1002380 magnetization Broyden mixing: rms(total) = 0.10547E+00 rms(broyden)= 0.10517E+00 rms(prec ) = 0.12161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 2.2602 1.3368 1.0247 1.0247 0.4532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21433.78047349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02388268 PAW double counting = 18646.89286152 -18502.37849835 entropy T*S EENTRO = 0.05188080 eigenvalues EBANDS = -2221.29882817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.55842663 eV energy without entropy = -379.61030743 energy(sigma->0) = -379.57572023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3753032E-01 (-0.1260959E-01) number of electron 183.9999967 magnetization augmentation part 6.0952478 magnetization Broyden mixing: rms(total) = 0.70876E-01 rms(broyden)= 0.70662E-01 rms(prec ) = 0.86092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 2.2203 1.5884 1.0530 1.0530 0.4975 0.4975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21446.45268277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.24610397 PAW double counting = 18633.82394946 -18489.26493009 entropy T*S EENTRO = 0.06099595 eigenvalues EBANDS = -2208.86508120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.52089630 eV energy without entropy = -379.58189225 energy(sigma->0) = -379.54122829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1913015E-01 (-0.1962167E-02) number of electron 183.9999967 magnetization augmentation part 6.0928128 magnetization Broyden mixing: rms(total) = 0.42802E-01 rms(broyden)= 0.42719E-01 rms(prec ) = 0.58362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 2.3976 2.3976 1.1175 1.1175 0.9173 0.4667 0.4667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21457.57062064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.44883988 PAW double counting = 18632.81911640 -18488.22795051 entropy T*S EENTRO = 0.05456963 eigenvalues EBANDS = -2197.95646930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.50176616 eV energy without entropy = -379.55633579 energy(sigma->0) = -379.51995604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2015729E-01 (-0.2133524E-02) number of electron 183.9999968 magnetization augmentation part 6.0948792 magnetization Broyden mixing: rms(total) = 0.29237E-01 rms(broyden)= 0.29174E-01 rms(prec ) = 0.40172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 2.5760 2.5760 1.0961 1.0961 0.9321 0.9321 0.4411 0.4411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21482.14586665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83379175 PAW double counting = 18614.37241830 -18469.71283596 entropy T*S EENTRO = 0.05942339 eigenvalues EBANDS = -2173.81928809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.48160887 eV energy without entropy = -379.54103226 energy(sigma->0) = -379.50141667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4735079E-03 (-0.9532716E-03) number of electron 183.9999967 magnetization augmentation part 6.0908409 magnetization Broyden mixing: rms(total) = 0.20367E-01 rms(broyden)= 0.20297E-01 rms(prec ) = 0.29304E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 2.8224 2.5737 1.1382 1.1382 0.9749 0.8039 0.8039 0.4318 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21493.16911836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.99658880 PAW double counting = 18605.05743651 -18460.38680454 entropy T*S EENTRO = 0.05486315 eigenvalues EBANDS = -2162.96484930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.48113536 eV energy without entropy = -379.53599851 energy(sigma->0) = -379.49942308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4965490E-02 (-0.3432653E-03) number of electron 183.9999968 magnetization augmentation part 6.0914577 magnetization Broyden mixing: rms(total) = 0.19049E-01 rms(broyden)= 0.18993E-01 rms(prec ) = 0.25599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2602 3.2809 2.4934 1.2730 1.2730 0.9761 0.9761 0.9210 0.5560 0.4261 0.4261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21501.48806835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08426325 PAW double counting = 18594.53552751 -18449.85563695 entropy T*S EENTRO = 0.05775865 eigenvalues EBANDS = -2154.75069335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.48610085 eV energy without entropy = -379.54385950 energy(sigma->0) = -379.50535374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8738424E-02 (-0.3202711E-03) number of electron 183.9999968 magnetization augmentation part 6.0897081 magnetization Broyden mixing: rms(total) = 0.85218E-02 rms(broyden)= 0.85099E-02 rms(prec ) = 0.13649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 4.2936 2.5112 2.2419 1.0363 1.0363 1.0692 1.0692 0.8289 0.5467 0.4271 0.4271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21511.55105591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17252407 PAW double counting = 18579.68246946 -18434.99555374 entropy T*S EENTRO = 0.05588147 eigenvalues EBANDS = -2144.78985299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.49483928 eV energy without entropy = -379.55072075 energy(sigma->0) = -379.51346643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1163490E-01 (-0.4145424E-03) number of electron 183.9999968 magnetization augmentation part 6.0889097 magnetization Broyden mixing: rms(total) = 0.67333E-02 rms(broyden)= 0.67179E-02 rms(prec ) = 0.88925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 5.1035 2.5256 2.3237 1.2454 1.0808 1.0808 0.9862 0.9862 0.8886 0.5684 0.4264 0.4264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21521.87527657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23831458 PAW double counting = 18568.24450104 -18423.55434686 entropy T*S EENTRO = 0.05510556 eigenvalues EBANDS = -2134.54552030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.50647418 eV energy without entropy = -379.56157974 energy(sigma->0) = -379.52484270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9581824E-02 (-0.1743784E-03) number of electron 183.9999968 magnetization augmentation part 6.0897020 magnetization Broyden mixing: rms(total) = 0.50596E-02 rms(broyden)= 0.50490E-02 rms(prec ) = 0.63064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 5.6170 2.6028 2.4702 1.2941 1.2941 1.0810 0.9768 0.9768 0.8082 0.8082 0.5803 0.4263 0.4263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21525.61393140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24550070 PAW double counting = 18566.63356236 -18421.94191780 entropy T*S EENTRO = 0.05575406 eigenvalues EBANDS = -2130.82577229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.51605600 eV energy without entropy = -379.57181006 energy(sigma->0) = -379.53464069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5853077E-02 (-0.2654773E-04) number of electron 183.9999968 magnetization augmentation part 6.0892457 magnetization Broyden mixing: rms(total) = 0.33634E-02 rms(broyden)= 0.33618E-02 rms(prec ) = 0.42527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5551 6.2580 2.9081 2.4239 1.5443 1.2638 1.2638 1.0129 1.0129 0.9540 0.9540 0.7376 0.4263 0.4263 0.5859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21527.01094984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24482777 PAW double counting = 18571.28652667 -18426.59566697 entropy T*S EENTRO = 0.05553178 eigenvalues EBANDS = -2129.43292687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.52190908 eV energy without entropy = -379.57744086 energy(sigma->0) = -379.54041967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5767578E-02 (-0.3192232E-04) number of electron 183.9999968 magnetization augmentation part 6.0890697 magnetization Broyden mixing: rms(total) = 0.25740E-02 rms(broyden)= 0.25686E-02 rms(prec ) = 0.31976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6010 6.8013 3.2623 2.3771 2.1020 1.2114 1.2114 1.0420 1.0420 0.9504 0.9504 0.8161 0.8161 0.4263 0.4263 0.5804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.06083271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23829034 PAW double counting = 18576.27019783 -18431.57862109 entropy T*S EENTRO = 0.05527419 eigenvalues EBANDS = -2128.38273359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.52767666 eV energy without entropy = -379.58295085 energy(sigma->0) = -379.54610139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3713643E-02 (-0.1866229E-04) number of electron 183.9999968 magnetization augmentation part 6.0891293 magnetization Broyden mixing: rms(total) = 0.14464E-02 rms(broyden)= 0.14399E-02 rms(prec ) = 0.18587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6456 7.3685 3.6063 2.4154 2.4154 1.3038 1.3038 1.0767 1.0767 0.9446 0.9446 0.8394 0.8394 0.4263 0.4263 0.7589 0.5832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.50784132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23247494 PAW double counting = 18579.46334079 -18434.77136329 entropy T*S EENTRO = 0.05547997 eigenvalues EBANDS = -2127.93422977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53139030 eV energy without entropy = -379.58687026 energy(sigma->0) = -379.54988362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2110708E-02 (-0.9631132E-05) number of electron 183.9999968 magnetization augmentation part 6.0889953 magnetization Broyden mixing: rms(total) = 0.99057E-03 rms(broyden)= 0.98862E-03 rms(prec ) = 0.12573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6638 7.5451 3.9648 2.4634 2.4634 1.4761 1.4761 1.0924 1.0924 0.9726 0.9726 0.4263 0.4263 0.9502 0.8384 0.8384 0.5830 0.7032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.72008317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22851378 PAW double counting = 18580.31377630 -18435.62134262 entropy T*S EENTRO = 0.05535995 eigenvalues EBANDS = -2127.72047361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53350101 eV energy without entropy = -379.58886095 energy(sigma->0) = -379.55195432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1114558E-02 (-0.4252716E-05) number of electron 183.9999968 magnetization augmentation part 6.0890314 magnetization Broyden mixing: rms(total) = 0.67795E-03 rms(broyden)= 0.67570E-03 rms(prec ) = 0.86025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7086 7.8312 4.4731 2.5486 2.5486 1.8447 1.4958 1.2070 1.0987 1.0987 0.9740 0.9740 0.8927 0.8927 0.4263 0.4263 0.5817 0.7343 0.7066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.80906904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22642921 PAW double counting = 18579.73880067 -18435.04644070 entropy T*S EENTRO = 0.05546133 eigenvalues EBANDS = -2127.63054543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53461556 eV energy without entropy = -379.59007690 energy(sigma->0) = -379.55310268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.7113342E-03 (-0.2332099E-05) number of electron 183.9999968 magnetization augmentation part 6.0890053 magnetization Broyden mixing: rms(total) = 0.37346E-03 rms(broyden)= 0.37332E-03 rms(prec ) = 0.48866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7648 8.2189 5.1416 2.7926 2.6125 1.8602 1.5594 1.2672 1.1865 1.1865 0.9787 0.9787 0.4263 0.4263 1.0046 1.0046 0.5819 0.7816 0.7816 0.7412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.87851842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22548862 PAW double counting = 18579.04560501 -18434.35342931 entropy T*S EENTRO = 0.05543096 eigenvalues EBANDS = -2127.56065215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53532690 eV energy without entropy = -379.59075786 energy(sigma->0) = -379.55380388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3410557E-03 (-0.1144863E-05) number of electron 183.9999968 magnetization augmentation part 6.0889981 magnetization Broyden mixing: rms(total) = 0.20476E-03 rms(broyden)= 0.20397E-03 rms(prec ) = 0.27478E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7797 8.4146 5.4302 2.9348 2.5075 2.1203 1.5122 1.5122 1.3091 0.9788 0.9788 0.4263 0.4263 1.0967 1.0967 0.9598 0.9195 0.9195 0.5819 0.7346 0.7346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.92701984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22543538 PAW double counting = 18578.71878311 -18434.02660730 entropy T*S EENTRO = 0.05541711 eigenvalues EBANDS = -2127.51242479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53566795 eV energy without entropy = -379.59108506 energy(sigma->0) = -379.55414032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1257783E-03 (-0.4858945E-06) number of electron 183.9999968 magnetization augmentation part 6.0889987 magnetization Broyden mixing: rms(total) = 0.18922E-03 rms(broyden)= 0.18914E-03 rms(prec ) = 0.22783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8063 8.5891 5.6342 3.2540 2.5054 2.2780 1.7122 1.4883 1.4883 0.9634 0.9634 1.1522 1.1522 1.0539 1.0539 0.4263 0.4263 0.8584 0.8584 0.5819 0.7667 0.7248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.95192617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22560201 PAW double counting = 18578.67377034 -18433.98166400 entropy T*S EENTRO = 0.05542967 eigenvalues EBANDS = -2127.48775396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53579373 eV energy without entropy = -379.59122340 energy(sigma->0) = -379.55427029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7397653E-04 (-0.2962747E-06) number of electron 183.9999968 magnetization augmentation part 6.0889919 magnetization Broyden mixing: rms(total) = 0.11210E-03 rms(broyden)= 0.11202E-03 rms(prec ) = 0.13868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8210 8.5740 6.0416 3.5028 2.4766 2.4766 1.8829 1.4624 1.4624 1.2603 1.2603 0.9716 0.9716 1.0613 1.0613 0.4263 0.4263 0.9222 0.9222 0.5819 0.8349 0.7413 0.7413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.96131245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22556871 PAW double counting = 18578.49250922 -18433.80042716 entropy T*S EENTRO = 0.05543518 eigenvalues EBANDS = -2127.47838958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53586771 eV energy without entropy = -379.59130289 energy(sigma->0) = -379.55434610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3416015E-04 (-0.1834890E-06) number of electron 183.9999968 magnetization augmentation part 6.0889866 magnetization Broyden mixing: rms(total) = 0.11247E-03 rms(broyden)= 0.11242E-03 rms(prec ) = 0.12638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8281 8.6280 6.2469 3.7786 2.5187 2.5187 2.0531 1.3685 1.3685 1.5270 1.2852 0.9726 0.9726 1.1011 1.1011 0.4263 0.4263 0.9589 0.9589 0.8880 0.8880 0.5819 0.7389 0.7389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.96872566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22559960 PAW double counting = 18578.55748292 -18433.86540299 entropy T*S EENTRO = 0.05543122 eigenvalues EBANDS = -2127.47103534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53590187 eV energy without entropy = -379.59133309 energy(sigma->0) = -379.55437894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1593087E-04 (-0.8239970E-07) number of electron 183.9999968 magnetization augmentation part 6.0889844 magnetization Broyden mixing: rms(total) = 0.44031E-04 rms(broyden)= 0.43968E-04 rms(prec ) = 0.58023E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8682 8.7217 6.5741 4.1129 2.5851 2.5851 2.2591 1.4688 1.4688 1.5297 1.5297 0.4263 0.4263 1.2673 0.9709 0.9709 1.0869 1.0869 0.5819 0.9251 0.9251 0.9249 0.9249 0.7423 0.7423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.97362760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22557687 PAW double counting = 18578.57856835 -18433.88645620 entropy T*S EENTRO = 0.05542668 eigenvalues EBANDS = -2127.46615428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53591780 eV energy without entropy = -379.59134448 energy(sigma->0) = -379.55439336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1504067E-04 (-0.7838468E-07) number of electron 183.9999968 magnetization augmentation part 6.0889919 magnetization Broyden mixing: rms(total) = 0.84181E-04 rms(broyden)= 0.84145E-04 rms(prec ) = 0.89283E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8667 8.8041 6.8999 4.5752 2.8189 2.4796 2.0149 2.0149 1.2725 1.2725 1.5233 1.2889 0.4263 0.4263 0.9747 0.9747 1.1039 1.1039 0.9609 0.9609 0.9591 0.8756 0.8756 0.5819 0.7394 0.7394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.97754621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22552486 PAW double counting = 18578.60199915 -18433.90984731 entropy T*S EENTRO = 0.05542593 eigenvalues EBANDS = -2127.46223764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53593284 eV energy without entropy = -379.59135877 energy(sigma->0) = -379.55440815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3502533E-05 (-0.2721947E-07) number of electron 183.9999968 magnetization augmentation part 6.0889919 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15170.68904278 -Hartree energ DENC = -21528.97868664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22552367 PAW double counting = 18578.58069413 -18433.88856097 entropy T*S EENTRO = 0.05542584 eigenvalues EBANDS = -2127.46108075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.53593634 eV energy without entropy = -379.59136219 energy(sigma->0) = -379.55441162 -------------------------------------------------------------------------------------------------------- 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 -57.4451 2 -57.4683 3 -57.9414 4 -57.9764 5 -57.3750 6 -57.9186 7 -93.0465 8 -93.4053 9 -93.0618 10 -93.4382 11 -92.8050 12 -93.3123 13 -93.7631 14 -93.1721 15 -92.9728 16 -92.7824 17 -79.4068 18 -79.7939 19 -80.4060 20 -80.1637 21 -79.9011 22 -79.8348 23 -80.2685 24 -80.1375 25 -72.0659 26 -72.2537 27 -72.3026 28 -71.9644 29 -72.1929 30 -72.3489 31 -41.6825 32 -41.5521 33 -43.4374 34 -41.2223 35 -41.1977 36 -41.2964 37 -41.7617 38 -41.8050 39 -41.7337 40 -44.7857 41 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----------------------------------------------------------------------------------- 6.76258 10.49700 5.16022 0.012304 -0.058058 0.019671 8.36285 7.87920 4.45555 -0.031580 0.041560 -0.002311 4.46128 9.07291 3.68798 -0.055407 0.027280 -0.046551 19.64182 12.88129 7.03145 0.161860 1.339146 -0.069741 17.04248 11.58605 7.93545 -0.302033 2.076204 -0.411920 17.56857 15.51232 6.99274 0.179173 -0.082592 0.141793 8.35700 9.74903 4.53858 -0.386326 -0.167019 -0.188491 5.38936 10.67182 3.95846 -0.158345 0.152232 -0.036013 10.94553 10.66343 5.63979 0.010487 0.294588 0.407204 13.29317 9.31847 5.09128 0.001670 0.501494 -0.364269 11.51397 8.32540 7.50594 -0.471436 -0.099905 0.822791 18.35221 11.59570 6.56722 -0.554922 -0.081400 0.881404 19.14694 14.59154 6.33074 -0.258465 1.017389 -0.334342 18.83086 8.46887 6.24168 0.127527 -0.240603 0.568411 16.76963 6.48127 5.18779 0.596357 -0.124581 0.794141 16.67568 7.34748 8.14131 -0.346626 0.457352 -0.237405 8.77406 10.35115 3.05098 -0.094199 -0.004016 0.139553 9.39029 10.27444 5.70520 -0.938452 -0.294585 0.369793 6.13531 11.22508 2.56102 0.047832 -0.129278 0.175986 4.32546 11.88079 4.39770 0.072973 -0.016368 -0.159662 17.53083 11.84828 5.15315 -0.142750 -0.654179 0.650290 18.88237 10.06304 6.68157 0.315059 -0.874550 -0.583609 18.89598 14.37744 4.68310 0.281482 -0.083658 -0.092636 20.43528 15.69456 6.46307 -0.511780 -0.133735 0.662718 11.87176 9.26351 6.10027 0.445719 0.172843 -0.573145 10.71315 9.13061 8.83007 -0.081981 0.178551 -0.283114 13.17268 11.05513 4.48809 -1.328934 1.482507 1.332040 17.39558 7.50273 6.53612 -0.301694 -0.203879 -0.460580 17.74527 7.71651 9.41214 0.800188 0.309088 0.685128 17.80826 5.20747 4.61136 -0.185718 0.226440 0.132942 6.45536 9.92618 6.05046 -0.104914 -0.015556 0.013151 7.06041 11.49763 5.51959 -0.076344 0.004636 -0.035299 8.03803 10.81858 2.59974 0.042004 -0.028722 0.044132 8.20237 7.41563 5.44110 -0.001313 0.023155 -0.023288 9.31623 7.49912 4.05424 -0.036147 0.056710 0.017633 7.56196 7.54055 3.77699 0.052901 -0.030716 0.032105 3.66589 9.20253 2.94105 -0.067972 -0.050131 -0.050117 3.99554 8.73663 4.62643 -0.038867 -0.025881 0.026046 5.12188 8.26437 3.34277 0.025734 0.023416 -0.017927 5.57121 11.65374 1.90518 -0.129428 0.124580 -0.189297 3.48549 11.59674 4.77957 -0.210912 -0.006032 0.081773 11.31337 11.09263 4.25427 -1.944673 -0.432454 -0.127852 11.17782 11.84772 6.58415 -0.061427 -0.339763 -0.256582 14.48818 9.06675 5.98067 -0.041856 0.212634 -0.291930 13.47160 8.26022 3.88659 -0.456683 1.122868 1.027652 10.57032 7.26789 7.11161 -0.221653 -0.323655 -0.070887 12.72974 7.73200 8.12184 0.224813 0.050347 -0.210069 9.76873 9.49114 8.70944 -0.140268 -0.169004 -0.178019 11.17220 9.74817 9.49299 0.399213 -0.060929 -0.027252 14.04396 11.45876 4.74027 1.891539 0.842870 0.037841 12.32507 11.88534 4.94549 3.858441 -3.068890 -1.449188 19.40259 12.98145 8.09802 -0.029852 0.037176 0.365293 20.77161 12.89504 7.04314 -0.900480 -0.570381 -0.618764 17.87159 12.45645 4.50300 0.485816 0.784994 -0.635425 17.32303 12.10032 8.90807 -0.391127 -0.422128 -0.981813 16.83953 10.55439 8.11766 -0.390053 -0.967329 0.365075 16.11645 12.04872 7.46542 0.664219 -0.308122 0.845744 17.50434 16.53357 6.55330 0.296392 -0.340434 -0.005803 17.58420 15.66578 8.08919 0.071603 -0.102539 -0.104816 16.58684 15.05148 6.76114 0.406080 -0.215856 -0.013665 19.01994 15.10250 4.03948 -0.015349 -0.188164 0.476942 20.42075 16.24171 7.28542 0.032170 -0.394753 -0.679537 19.07143 8.32657 4.78907 0.102865 0.028768 -0.268449 19.96592 7.95375 7.06209 0.019602 -0.198357 -0.148344 15.52774 5.81399 5.68730 0.064915 0.142321 0.050223 16.52485 7.31949 4.01584 -0.097611 0.302901 -0.370797 15.57076 8.36290 8.36368 0.201401 -0.265463 -0.208714 16.11998 5.97185 8.28984 0.086210 -0.043083 -0.070384 17.88169 8.70146 9.67287 -0.105067 -0.442414 -0.077115 18.58238 7.17538 9.65569 -0.351825 0.146025 -0.189059 18.53846 5.43098 3.93888 0.019845 -0.024767 0.027623 18.08066 4.42344 5.20357 -0.033923 0.103850 -0.050915 ----------------------------------------------------------------------------------- total drift: 0.000753 -0.009662 0.040710 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -379.5359363434 eV energy without entropy= -379.5913621875 energy(sigma->0) = -379.55441162 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.509 0.013 2.195 2 0.671 1.502 0.017 2.190 3 0.672 1.507 0.017 2.196 4 0.670 1.464 0.013 2.147 5 0.670 1.487 0.016 2.174 6 0.669 1.471 0.017 2.156 7 0.671 0.970 0.337 1.979 8 0.674 0.969 0.322 1.965 9 0.685 0.988 0.306 1.980 10 0.676 0.911 0.200 1.787 11 0.679 0.987 0.240 1.906 12 0.664 0.959 0.343 1.967 13 0.667 0.907 0.285 1.858 14 0.672 0.954 0.268 1.893 15 0.679 0.965 0.221 1.865 16 0.678 0.979 0.240 1.898 17 1.244 2.946 0.010 4.200 18 1.243 2.987 0.007 4.236 19 1.242 2.954 0.010 4.206 20 1.246 2.944 0.011 4.201 21 1.243 2.964 0.010 4.217 22 1.237 2.979 0.005 4.221 23 1.238 2.949 0.009 4.197 24 1.248 2.916 0.010 4.174 25 0.972 2.212 0.006 3.190 26 0.966 2.224 0.014 3.203 27 0.998 2.093 0.014 3.105 28 0.974 2.167 0.006 3.147 29 0.960 2.239 0.013 3.213 30 0.963 2.227 0.014 3.204 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.161 0.002 0.000 0.164 35 0.160 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.156 0.006 0.000 0.163 42 0.152 0.001 0.000 0.153 43 0.148 0.001 0.000 0.148 44 0.148 0.001 0.000 0.149 45 0.138 0.000 0.000 0.138 46 0.155 0.001 0.000 0.156 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.171 0.005 0.000 0.176 51 0.116 0.002 0.000 0.118 52 0.161 0.002 0.000 0.164 53 0.152 0.002 0.000 0.154 54 0.157 0.006 0.000 0.164 55 0.155 0.002 0.000 0.157 56 0.169 0.003 0.000 0.172 57 0.155 0.002 0.000 0.157 58 0.159 0.002 0.000 0.161 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.162 61 0.151 0.006 0.000 0.157 62 0.150 0.005 0.000 0.156 63 0.154 0.001 0.000 0.154 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.151 66 0.154 0.001 0.000 0.155 67 0.149 0.001 0.000 0.150 68 0.152 0.001 0.000 0.152 69 0.158 0.004 0.000 0.162 70 0.159 0.004 0.000 0.163 71 0.161 0.004 0.000 0.165 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.07 55.44 3.00 91.51 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 700.044 User time (sec): 626.099 System time (sec): 73.944 Elapsed time (sec): 702.089 Maximum memory used (kb): 1293008. Average memory used (kb): N/A Minor page faults: 444494 Major page faults: 0 Voluntary context switches: 12777