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 08:47:48 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 0.344- 31 1.10 32 1.11 8 1.84 7 1.86 2 0.279 0.394 0.297- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.149 0.453 0.246- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.644 0.469- 52 1.10 53 1.12 12 1.84 13 1.92 5 0.564 0.583 0.525- 57 1.13 55 1.14 56 1.18 12 1.95 6 0.584 0.776 0.467- 59 1.11 60 1.11 58 1.12 13 1.94 7 0.279 0.487 0.302- 17 1.66 18 1.66 1 1.86 2 1.87 8 0.180 0.533 0.264- 20 1.66 19 1.68 1 1.84 3 1.87 9 0.368 0.534 0.379- 43 1.53 42 1.57 18 1.64 25 1.71 10 0.444 0.460 0.340- 45 1.47 44 1.60 25 1.72 27 1.97 11 0.384 0.418 0.503- 47 1.52 46 1.54 25 1.73 26 1.74 12 0.611 0.582 0.436- 21 1.62 22 1.63 4 1.84 5 1.95 13 0.636 0.730 0.421- 23 1.67 24 1.70 4 1.92 6 1.94 14 0.626 0.425 0.417- 64 1.51 63 1.52 22 1.62 28 1.77 15 0.560 0.323 0.347- 66 1.50 65 1.51 30 1.73 28 1.75 16 0.556 0.368 0.544- 68 1.50 67 1.50 29 1.71 28 1.79 17 0.293 0.519 0.204- 33 0.98 7 1.66 18 0.315 0.513 0.379- 9 1.64 7 1.66 19 0.205 0.561 0.171- 40 0.97 8 1.68 20 0.145 0.594 0.292- 41 0.97 8 1.66 21 0.586 0.591 0.341- 54 1.00 12 1.62 22 0.625 0.503 0.444- 14 1.62 12 1.63 23 0.628 0.718 0.312- 61 0.98 13 1.67 24 0.681 0.781 0.432- 62 0.98 13 1.70 25 0.398 0.465 0.410- 9 1.71 10 1.72 11 1.73 26 0.357 0.456 0.591- 48 1.02 49 1.02 11 1.74 27 0.440 0.556 0.308- 50 1.12 10 1.97 28 0.579 0.373 0.434- 15 1.75 14 1.77 16 1.79 29 0.592 0.387 0.628- 69 1.00 70 1.01 16 1.71 30 0.594 0.260 0.307- 71 1.02 72 1.02 15 1.73 31 0.215 0.496 0.403- 1 1.10 32 0.235 0.575 0.369- 1 1.11 33 0.268 0.541 0.174- 17 0.98 34 0.274 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 0.436 0.309- 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 0.581 0.318- 20 0.97 42 0.381 0.555 0.282- 9 1.57 43 0.372 0.594 0.440- 9 1.53 44 0.483 0.445 0.409- 10 1.60 45 0.453 0.420 0.261- 10 1.47 46 0.352 0.363 0.470- 11 1.54 47 0.425 0.385 0.543- 11 1.52 48 0.326 0.475 0.581- 26 1.02 49 0.373 0.488 0.634- 26 1.02 50 0.477 0.569 0.308- 27 1.12 51 0.409 0.598 0.362- 52 0.640 0.646 0.538- 4 1.10 53 0.690 0.640 0.465- 4 1.12 54 0.597 0.624 0.296- 21 1.00 55 0.571 0.602 0.595- 5 1.14 56 0.563 0.524 0.515- 5 1.18 57 0.536 0.609 0.488- 5 1.13 58 0.583 0.828 0.437- 6 1.12 59 0.586 0.783 0.540- 6 1.11 60 0.552 0.753 0.451- 6 1.11 61 0.634 0.755 0.270- 23 0.98 62 0.680 0.810 0.485- 24 0.98 63 0.636 0.417 0.318- 14 1.52 64 0.665 0.400 0.471- 14 1.51 65 0.517 0.291 0.379- 15 1.51 66 0.551 0.366 0.267- 15 1.50 67 0.520 0.418 0.558- 16 1.50 68 0.537 0.299 0.553- 16 1.50 69 0.596 0.435 0.644- 29 1.00 70 0.619 0.359 0.644- 29 1.01 71 0.619 0.271 0.263- 30 1.02 72 0.603 0.222 0.348- 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) 0.225893120 0.524859350 0.344387640 0.278924420 0.394132740 0.296861850 0.148804970 0.453483860 0.246221140 0.653099630 0.643951260 0.468675490 0.563855490 0.582713950 0.525069880 0.584463520 0.776394240 0.466773000 0.278783200 0.487459040 0.302222530 0.179862280 0.533413370 0.263942770 0.367672500 0.533566850 0.379013020 0.443702410 0.460481220 0.339918900 0.384178350 0.418423220 0.502557250 0.611270160 0.581566160 0.435707570 0.636249920 0.729523420 0.421132330 0.626246220 0.424852480 0.416929410 0.559667840 0.323286860 0.346561660 0.555610120 0.367883370 0.543540630 0.292888380 0.518950810 0.204124670 0.314796110 0.512713060 0.378837950 0.204719090 0.560518810 0.170708300 0.144570810 0.593833300 0.292108960 0.586374080 0.590921800 0.340878450 0.625022150 0.503200280 0.443884420 0.628015780 0.718392660 0.311782020 0.681081540 0.780923540 0.432257210 0.398373920 0.464989820 0.409678000 0.356756440 0.456010000 0.591402550 0.440254450 0.555628990 0.307645950 0.579207960 0.373194490 0.434435250 0.592008090 0.386677490 0.627983630 0.593941470 0.260347540 0.307368460 0.215337510 0.496147280 0.403428990 0.235141850 0.575283290 0.368564650 0.267895180 0.541051180 0.173903970 0.273682560 0.371237490 0.362609050 0.310696530 0.375296060 0.270180490 0.252249420 0.377402230 0.251977680 0.122264280 0.459826430 0.196330880 0.133208430 0.436217310 0.308587650 0.170972820 0.413277200 0.222917290 0.185834900 0.582621870 0.126936820 0.116313840 0.580621060 0.318431770 0.381494270 0.555079020 0.282391160 0.372322150 0.594467940 0.439899600 0.483142340 0.445139530 0.408753540 0.453482930 0.420154990 0.260587170 0.352228780 0.363357300 0.470430100 0.425288840 0.385360120 0.542590310 0.325684460 0.474713640 0.580824140 0.372588150 0.488065380 0.633740830 0.476646840 0.569044560 0.307667860 0.409373080 0.598115570 0.362310740 0.640442790 0.646074000 0.537570530 0.690284860 0.639741620 0.465387860 0.597276570 0.623936100 0.295517290 0.570769260 0.601962560 0.595161640 0.562988170 0.524192090 0.514582000 0.536091970 0.609244800 0.488307890 0.583005030 0.827524860 0.437197490 0.585797350 0.783386780 0.539899530 0.551720890 0.753309540 0.451376670 0.634093320 0.754829200 0.270108140 0.679929140 0.809944470 0.485171270 0.635784220 0.417432530 0.317596300 0.665165710 0.400431420 0.471226480 0.517440650 0.290510060 0.378787620 0.550949080 0.366348330 0.266794740 0.519509230 0.418470170 0.558351960 0.537201970 0.298634910 0.552657160 0.596092250 0.434803890 0.643934330 0.619023080 0.358664520 0.643775360 0.618566660 0.271328360 0.263173490 0.603402120 0.221759450 0.347554700 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) 0.22589312 0.52485935 0.34438764 0.27892442 0.39413274 0.29686185 0.14880497 0.45348386 0.24622114 0.65309963 0.64395126 0.46867549 0.56385549 0.58271395 0.52506988 0.58446352 0.77639424 0.46677300 0.27878320 0.48745904 0.30222253 0.17986228 0.53341337 0.26394277 0.36767250 0.53356685 0.37901302 0.44370241 0.46048122 0.33991890 0.38417835 0.41842322 0.50255725 0.61127016 0.58156616 0.43570757 0.63624992 0.72952342 0.42113233 0.62624622 0.42485248 0.41692941 0.55966784 0.32328686 0.34656166 0.55561012 0.36788337 0.54354063 0.29288838 0.51895081 0.20412467 0.31479611 0.51271306 0.37883795 0.20471909 0.56051881 0.17070830 0.14457081 0.59383330 0.29210896 0.58637408 0.59092180 0.34087845 0.62502215 0.50320028 0.44388442 0.62801578 0.71839266 0.31178202 0.68108154 0.78092354 0.43225721 0.39837392 0.46498982 0.40967800 0.35675644 0.45601000 0.59140255 0.44025445 0.55562899 0.30764595 0.57920796 0.37319449 0.43443525 0.59200809 0.38667749 0.62798363 0.59394147 0.26034754 0.30736846 0.21533751 0.49614728 0.40342899 0.23514185 0.57528329 0.36856465 0.26789518 0.54105118 0.17390397 0.27368256 0.37123749 0.36260905 0.31069653 0.37529606 0.27018049 0.25224942 0.37740223 0.25197768 0.12226428 0.45982643 0.19633088 0.13320843 0.43621731 0.30858765 0.17097282 0.41327720 0.22291729 0.18583490 0.58262187 0.12693682 0.11631384 0.58062106 0.31843177 0.38149427 0.55507902 0.28239116 0.37232215 0.59446794 0.43989960 0.48314234 0.44513953 0.40875354 0.45348293 0.42015499 0.26058717 0.35222878 0.36335730 0.47043010 0.42528884 0.38536012 0.54259031 0.32568446 0.47471364 0.58082414 0.37258815 0.48806538 0.63374083 0.47664684 0.56904456 0.30766786 0.40937308 0.59811557 0.36231074 0.64044279 0.64607400 0.53757053 0.69028486 0.63974162 0.46538786 0.59727657 0.62393610 0.29551729 0.57076926 0.60196256 0.59516164 0.56298817 0.52419209 0.51458200 0.53609197 0.60924480 0.48830789 0.58300503 0.82752486 0.43719749 0.58579735 0.78338678 0.53989953 0.55172089 0.75330954 0.45137667 0.63409332 0.75482920 0.27010814 0.67992914 0.80994447 0.48517127 0.63578422 0.41743253 0.31759630 0.66516571 0.40043142 0.47122648 0.51744065 0.29051006 0.37878762 0.55094908 0.36634833 0.26679474 0.51950923 0.41847017 0.55835196 0.53720197 0.29863491 0.55265716 0.59609225 0.43480389 0.64393433 0.61902308 0.35866452 0.64377536 0.61856666 0.27132836 0.26317349 0.60340212 0.22175945 0.34755470 position of ions in cartesian coordinates (Angst): 6.77679360 10.49718700 5.16581460 8.36773260 7.88265480 4.45292775 4.46414910 9.06967720 3.69331710 19.59298890 12.87902520 7.03013235 16.91566470 11.65427900 7.87604820 17.53390560 15.52788480 7.00159500 8.36349600 9.74918080 4.53333795 5.39586840 10.66826740 3.95914155 11.03017500 10.67133700 5.68519530 13.31107230 9.20962440 5.09878350 11.52535050 8.36846440 7.53835875 18.33810480 11.63132320 6.53561355 19.08749760 14.59046840 6.31698495 18.78738660 8.49704960 6.25394115 16.79003520 6.46573720 5.19842490 16.66830360 7.35766740 8.15310945 8.78665140 10.37901620 3.06187005 9.44388330 10.25426120 5.68256925 6.14157270 11.21037620 2.56062450 4.33712430 11.87666600 4.38163440 17.59122240 11.81843600 5.11317675 18.75066450 10.06400560 6.65826630 18.84047340 14.36785320 4.67673030 20.43244620 15.61847080 6.48385815 11.95121760 9.29979640 6.14517000 10.70269320 9.12020000 8.87103825 13.20763350 11.11257980 4.61468925 17.37623880 7.46388980 6.51652875 17.76024270 7.73354980 9.41975445 17.81824410 5.20695080 4.61052690 6.46012530 9.92294560 6.05143485 7.05425550 11.50566580 5.52846975 8.03685540 10.82102360 2.60855955 8.21047680 7.42474980 5.43913575 9.32089590 7.50592120 4.05270735 7.56748260 7.54804460 3.77966520 3.66792840 9.19652860 2.94496320 3.99625290 8.72434620 4.62881475 5.12918460 8.26554400 3.34375935 5.57504700 11.65243740 1.90405230 3.48941520 11.61242120 4.77647655 11.44482810 11.10158040 4.23586740 11.16966450 11.88935880 6.59849400 14.49427020 8.90279060 6.13130310 13.60448790 8.40309980 3.90880755 10.56686340 7.26714600 7.05645150 12.75866520 7.70720240 8.13885465 9.77053380 9.49427280 8.71236210 11.17764450 9.76130760 9.50611245 14.29940520 11.38089120 4.61501790 12.28119240 11.96231140 5.43466110 19.21328370 12.92148000 8.06355795 20.70854580 12.79483240 6.98081790 17.91829710 12.47872200 4.43275935 17.12307780 12.03925120 8.92742460 16.88964510 10.48384180 7.71873000 16.08275910 12.18489600 7.32461835 17.49015090 16.55049720 6.55796235 17.57392050 15.66773560 8.09849295 16.55162670 15.06619080 6.77065005 19.02279960 15.09658400 4.05162210 20.39787420 16.19888940 7.27756905 19.07352660 8.34865060 4.76394450 19.95497130 8.00862840 7.06839720 15.52321950 5.81020120 5.68181430 16.52847240 7.32696660 4.00192110 15.58527690 8.36940340 8.37527940 16.11605910 5.97269820 8.28985740 17.88276750 8.69607780 9.65901495 18.57069240 7.17329040 9.65663040 18.55699980 5.42656720 3.94760235 18.10206360 4.43518900 5.21332050 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2386 Maximum index for augmentation-charges 1432 (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) : 0.1435786E+04 (-0.4412883E+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 = 15241.45530417 -Hartree energ DENC = -20780.22959564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.25637343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00402567 eigenvalues EBANDS = -1094.54956230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1435.78649751 eV energy without entropy = 1435.78247184 energy(sigma->0) = 1435.78515562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1204453E+04 (-0.1129429E+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 = 15241.45530417 -Hartree energ DENC = -20780.22959564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.25637343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04552260 eigenvalues EBANDS = -2299.04388668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.33367006 eV energy without entropy = 231.28814746 energy(sigma->0) = 231.31849586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5865446E+03 (-0.5825625E+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 = 15241.45530417 -Hartree energ DENC = -20780.22959564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.25637343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2885.55455730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.21092734 eV energy without entropy = -355.22252315 energy(sigma->0) = -355.21479261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7000971E+02 (-0.6966425E+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 = 15241.45530417 -Hartree energ DENC = -20780.22959564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.25637343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2955.56427195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.22064200 eV energy without entropy = -425.23223781 energy(sigma->0) = -425.22450727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1664316E+01 (-0.1661238E+01) number of electron 183.9999928 magnetization augmentation part 8.1903856 magnetization Broyden mixing: rms(total) = 0.41969E+01 rms(broyden)= 0.41945E+01 rms(prec ) = 0.43558E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -20780.22959564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.25637343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2957.22858811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.88495815 eV energy without entropy = -426.89655396 energy(sigma->0) = -426.88882342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4430076E+02 (-0.1474659E+02) number of electron 183.9999941 magnetization augmentation part 6.2564691 magnetization Broyden mixing: rms(total) = 0.20575E+01 rms(broyden)= 0.20567E+01 rms(prec ) = 0.20945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1270 1.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21201.76703325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.95069619 PAW double counting = 10005.03318322 -9859.36829629 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2511.14135525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58419981 eV energy without entropy = -382.59579562 energy(sigma->0) = -382.58806508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3268637E+01 (-0.1155715E+01) number of electron 183.9999943 magnetization augmentation part 6.0142284 magnetization Broyden mixing: rms(total) = 0.10224E+01 rms(broyden)= 0.10222E+01 rms(prec ) = 0.10476E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 1.2751 1.2751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21331.99539805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.31048234 PAW double counting = 14633.65092122 -14488.56065948 entropy T*S EENTRO = 0.01161715 eigenvalues EBANDS = -2384.42953585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.31556290 eV energy without entropy = -379.32718005 energy(sigma->0) = -379.31943529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1432845E+01 (-0.1825365E+00) number of electron 183.9999942 magnetization augmentation part 6.0773902 magnetization Broyden mixing: rms(total) = 0.41800E+00 rms(broyden)= 0.41796E+00 rms(prec ) = 0.43631E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 2.3038 1.0793 1.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21409.87105990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.40028558 PAW double counting = 16873.48277902 -16728.61692816 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2308.98639958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.88271746 eV energy without entropy = -377.89431327 energy(sigma->0) = -377.88658273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5461064E+00 (-0.5858114E-01) number of electron 183.9999942 magnetization augmentation part 6.0567190 magnetization Broyden mixing: rms(total) = 0.90511E-01 rms(broyden)= 0.90452E-01 rms(prec ) = 0.11064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4052 2.2706 1.0396 1.0396 1.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21493.66220580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.42832024 PAW double counting = 18502.56490862 -18357.93869903 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2228.43754068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.33661107 eV energy without entropy = -377.34820688 energy(sigma->0) = -377.34047634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5367241E-01 (-0.8862556E-02) number of electron 183.9999942 magnetization augmentation part 6.0476637 magnetization Broyden mixing: rms(total) = 0.62815E-01 rms(broyden)= 0.62798E-01 rms(prec ) = 0.80009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 2.2090 0.8646 1.1000 1.1000 1.6575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21515.21229551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.89791446 PAW double counting = 18504.73129706 -18360.05468604 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2207.35377421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28293866 eV energy without entropy = -377.29453447 energy(sigma->0) = -377.28680393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3184778E-01 (-0.2133066E-02) number of electron 183.9999943 magnetization augmentation part 6.0455448 magnetization Broyden mixing: rms(total) = 0.36438E-01 rms(broyden)= 0.36433E-01 rms(prec ) = 0.53097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.3320 2.3320 0.9829 0.9829 1.0975 1.0975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21534.50732469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.23663992 PAW double counting = 18508.58872191 -18363.84862448 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2188.42910912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.25109088 eV energy without entropy = -377.26268669 energy(sigma->0) = -377.25495615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1923845E-01 (-0.1502947E-02) number of electron 183.9999943 magnetization augmentation part 6.0435777 magnetization Broyden mixing: rms(total) = 0.19039E-01 rms(broyden)= 0.19034E-01 rms(prec ) = 0.32764E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5379 3.0259 2.4763 0.9665 1.1307 1.1307 1.0178 1.0178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21557.05401565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.60283575 PAW double counting = 18491.71875879 -18346.93010934 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2166.27792756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.23185244 eV energy without entropy = -377.24344825 energy(sigma->0) = -377.23571771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1000511E-02 (-0.1372823E-02) number of electron 183.9999943 magnetization augmentation part 6.0421204 magnetization Broyden mixing: rms(total) = 0.13871E-01 rms(broyden)= 0.13867E-01 rms(prec ) = 0.21906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5859 3.3311 2.5142 1.3415 1.3415 1.0369 1.0213 1.0502 1.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21576.09616192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.84929361 PAW double counting = 18470.10113738 -18325.28160288 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2147.51212369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.23085192 eV energy without entropy = -377.24244774 energy(sigma->0) = -377.23471719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1561566E-01 (-0.8950516E-03) number of electron 183.9999943 magnetization augmentation part 6.0407382 magnetization Broyden mixing: rms(total) = 0.83221E-02 rms(broyden)= 0.83146E-02 rms(prec ) = 0.12601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7306 4.5284 2.5198 2.1694 1.0420 1.0420 1.1239 1.1239 1.1059 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21590.37579720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.94719781 PAW double counting = 18448.69872966 -18303.87298335 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2133.35222009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.24646759 eV energy without entropy = -377.25806340 energy(sigma->0) = -377.25033286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8549584E-02 (-0.3441743E-03) number of electron 183.9999943 magnetization augmentation part 6.0406420 magnetization Broyden mixing: rms(total) = 0.64963E-02 rms(broyden)= 0.64933E-02 rms(prec ) = 0.84518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7372 5.0836 2.5857 2.3600 1.1225 1.1225 1.1138 1.1138 0.9996 0.9351 0.9351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21598.92908154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.00282274 PAW double counting = 18440.95229244 -18296.12180021 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2124.86785617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.25501717 eV energy without entropy = -377.26661298 energy(sigma->0) = -377.25888244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7950270E-02 (-0.8239400E-04) number of electron 183.9999943 magnetization augmentation part 6.0406334 magnetization Broyden mixing: rms(total) = 0.46346E-02 rms(broyden)= 0.46332E-02 rms(prec ) = 0.60050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8060 5.7859 2.7236 2.4337 1.1033 1.1033 1.2512 1.2512 1.2472 0.8989 1.0336 1.0336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21601.78408080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.01229660 PAW double counting = 18446.85651426 -18302.02606580 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.03023727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.26296744 eV energy without entropy = -377.27456325 energy(sigma->0) = -377.26683271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9011095E-02 (-0.4675002E-04) number of electron 183.9999943 magnetization augmentation part 6.0406920 magnetization Broyden mixing: rms(total) = 0.26591E-02 rms(broyden)= 0.26585E-02 rms(prec ) = 0.36312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8078 6.2671 2.8867 2.3426 1.6420 1.1435 1.1435 1.2045 1.2045 0.9900 0.9900 0.9398 0.9398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21603.58680557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.00613238 PAW double counting = 18456.25859652 -18311.42653884 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2120.23196860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.27197854 eV energy without entropy = -377.28357435 energy(sigma->0) = -377.27584381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4557816E-02 (-0.1866291E-04) number of electron 183.9999943 magnetization augmentation part 6.0405369 magnetization Broyden mixing: rms(total) = 0.19552E-02 rms(broyden)= 0.19549E-02 rms(prec ) = 0.26617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8860 6.8096 3.3279 2.2498 2.2498 1.1275 1.1275 1.2818 1.2818 1.0818 1.0818 0.8957 1.0015 1.0015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21604.34441974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.00115030 PAW double counting = 18458.30419116 -18313.47157607 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2119.47448758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.27653635 eV energy without entropy = -377.28813216 energy(sigma->0) = -377.28040162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5205813E-02 (-0.3514085E-04) number of electron 183.9999943 magnetization augmentation part 6.0403340 magnetization Broyden mixing: rms(total) = 0.11979E-02 rms(broyden)= 0.11973E-02 rms(prec ) = 0.15457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8853 7.2231 3.6707 2.3903 2.3903 1.2448 1.2448 1.1552 1.1552 1.0450 1.0450 0.9103 0.9705 0.9749 0.9749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.02446750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.99395537 PAW double counting = 18460.50222990 -18315.66984706 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.79221846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28174216 eV energy without entropy = -377.29333798 energy(sigma->0) = -377.28560743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1261015E-02 (-0.4324701E-05) number of electron 183.9999943 magnetization augmentation part 6.0402988 magnetization Broyden mixing: rms(total) = 0.10280E-02 rms(broyden)= 0.10277E-02 rms(prec ) = 0.12689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9312 7.6232 4.1021 2.4796 2.4796 1.4594 1.4594 1.0913 1.0913 1.0677 1.0677 1.0960 1.0960 1.0648 0.8946 0.8946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.23690853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.99248093 PAW double counting = 18460.20344590 -18315.37083267 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.57979440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28300318 eV energy without entropy = -377.29459899 energy(sigma->0) = -377.28686845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1283173E-02 (-0.6638229E-05) number of electron 183.9999943 magnetization augmentation part 6.0404551 magnetization Broyden mixing: rms(total) = 0.56411E-03 rms(broyden)= 0.56364E-03 rms(prec ) = 0.72537E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9519 7.9823 4.6492 2.5186 2.5186 1.7562 1.1195 1.1195 1.1498 1.1498 1.2180 1.2180 1.0336 1.0336 0.8781 0.9428 0.9428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.31856971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.98864979 PAW double counting = 18458.65552987 -18313.82262742 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.49587447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28428635 eV energy without entropy = -377.29588216 energy(sigma->0) = -377.28815162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5746909E-03 (-0.1816172E-05) number of electron 183.9999943 magnetization augmentation part 6.0403896 magnetization Broyden mixing: rms(total) = 0.42840E-03 rms(broyden)= 0.42823E-03 rms(prec ) = 0.52536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9811 8.3317 4.9099 2.6701 2.6701 2.1397 1.2719 1.2719 1.0773 1.0773 1.2745 1.0586 1.0586 1.0687 1.0687 0.8833 0.9235 0.9235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.39853161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.98926560 PAW double counting = 18458.41773885 -18313.58525773 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.41668173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28486104 eV energy without entropy = -377.29645685 energy(sigma->0) = -377.28872631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2918759E-03 (-0.1009137E-05) number of electron 183.9999943 magnetization augmentation part 6.0403616 magnetization Broyden mixing: rms(total) = 0.28543E-03 rms(broyden)= 0.28534E-03 rms(prec ) = 0.34818E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9858 8.3645 5.4643 2.7878 2.4789 2.1712 1.6344 1.1171 1.1171 1.2403 1.2403 1.1249 1.1249 1.0060 1.0060 1.0329 1.0329 0.9002 0.9002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.43618247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.98912421 PAW double counting = 18457.97389523 -18313.14144057 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.37915490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28515292 eV energy without entropy = -377.29674873 energy(sigma->0) = -377.28901819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1370829E-03 (-0.5225020E-06) number of electron 183.9999943 magnetization augmentation part 6.0403464 magnetization Broyden mixing: rms(total) = 0.17951E-03 rms(broyden)= 0.17942E-03 rms(prec ) = 0.22495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0125 8.5261 5.6739 3.2715 2.4612 2.4612 1.8497 1.1285 1.1285 1.1615 1.1615 1.0733 1.0733 1.2861 1.2139 1.0551 1.0551 0.9004 0.8784 0.8784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.45440580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.98932388 PAW double counting = 18458.43805129 -18313.60567930 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.36118564 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28529000 eV energy without entropy = -377.29688581 energy(sigma->0) = -377.28915527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9503937E-04 (-0.3980671E-06) number of electron 183.9999943 magnetization augmentation part 6.0403369 magnetization Broyden mixing: rms(total) = 0.14908E-03 rms(broyden)= 0.14902E-03 rms(prec ) = 0.16978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9983 8.6272 5.9420 3.5532 2.4863 2.2285 1.7070 1.7070 1.1473 1.1473 1.1559 1.1559 1.1158 1.1158 1.1644 1.0522 1.0522 0.9686 0.8971 0.8971 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.47218146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.98953385 PAW double counting = 18458.44175150 -18313.60935571 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.34373880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28538504 eV energy without entropy = -377.29698085 energy(sigma->0) = -377.28925031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2321192E-04 (-0.1642475E-06) number of electron 183.9999943 magnetization augmentation part 6.0403347 magnetization Broyden mixing: rms(total) = 0.12440E-03 rms(broyden)= 0.12438E-03 rms(prec ) = 0.13963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0043 8.6282 6.1623 3.7615 2.5130 2.2300 1.8256 1.2024 1.2024 1.4628 1.4628 1.4878 1.1165 1.1165 1.0862 1.0862 1.0522 1.0522 0.9501 0.9136 0.8884 0.8884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.47012353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.98928322 PAW double counting = 18458.24434727 -18313.41187478 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.34564601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28540825 eV energy without entropy = -377.29700406 energy(sigma->0) = -377.28927352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2389619E-04 (-0.1096013E-06) number of electron 183.9999943 magnetization augmentation part 6.0403524 magnetization Broyden mixing: rms(total) = 0.56179E-04 rms(broyden)= 0.56131E-04 rms(prec ) = 0.67983E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0449 8.7008 6.5807 4.1474 2.7914 2.3149 2.1274 1.7841 1.7841 1.1719 1.1719 1.1451 1.1451 1.2654 1.0711 1.0711 1.0938 1.0938 0.9392 0.9392 0.9469 0.8650 0.8370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.47046561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.98905853 PAW double counting = 18458.22061690 -18313.38806393 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.34518361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28543215 eV energy without entropy = -377.29702796 energy(sigma->0) = -377.28929742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1349699E-04 (-0.7974598E-07) number of electron 183.9999943 magnetization augmentation part 6.0403501 magnetization Broyden mixing: rms(total) = 0.90575E-04 rms(broyden)= 0.90541E-04 rms(prec ) = 0.95850E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0186 8.7904 6.8037 4.4472 2.8531 2.4156 2.0954 1.5425 1.5425 1.2275 1.2275 1.1079 1.1079 1.2550 1.2550 1.1177 1.1177 1.0256 1.0256 0.9690 0.9690 0.8614 0.8353 0.8353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.47545964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.98910016 PAW double counting = 18458.27426278 -18313.44172451 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.34023001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28544565 eV energy without entropy = -377.29704146 energy(sigma->0) = -377.28931092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3175503E-05 (-0.2519103E-07) number of electron 183.9999943 magnetization augmentation part 6.0403501 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15241.45530417 -Hartree energ DENC = -21605.47792520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.98916147 PAW double counting = 18458.28718150 -18313.45466061 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2118.33781157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.28544882 eV energy without entropy = -377.29704463 energy(sigma->0) = -377.28931409 -------------------------------------------------------------------------------------------------------- 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 -57.4235 2 -57.4085 3 -57.9137 4 -57.9754 5 -57.4394 6 -58.0608 7 -92.9333 8 -93.3795 9 -93.0428 10 -93.3720 11 -92.9140 12 -93.2377 13 -93.8695 14 -93.2344 15 -92.8603 16 -92.9004 17 -79.2786 18 -79.4907 19 -80.3731 20 -80.1731 21 -79.8564 22 -80.0109 23 -80.4724 24 -80.1985 25 -72.1954 26 -72.4030 27 -71.9679 28 -72.0228 29 -72.4204 30 -72.3082 31 -41.6335 32 -41.4868 33 -43.3245 34 -41.1944 35 -41.1803 36 -41.2895 37 -41.7238 38 -41.7637 39 -41.6957 40 -44.6595 41 -44.5963 42 -39.2004 43 -40.4452 44 -39.2607 45 -40.7153 46 -39.3573 47 -39.6860 48 -43.0120 49 -43.0126 50 -41.2381 51 -41.7767 52 -42.0710 53 -41.7924 54 -43.6983 55 -41.0463 56 -40.7872 57 -40.8146 58 -41.6322 59 -41.6685 60 -41.5645 61 -44.7364 62 -44.4743 63 -39.7655 64 -39.6647 65 -39.8160 66 -39.7811 67 -39.6895 68 -39.9224 69 -43.3049 70 -43.1578 71 -43.0210 72 -43.0121 E-fermi : -4.1870 XC(G=0): -1.0279 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9430 2.00000 2 -24.9302 2.00000 3 -24.5019 2.00000 4 -24.3851 2.00000 5 -24.3276 2.00000 6 -23.9471 2.00000 7 -23.9023 2.00000 8 -23.4301 2.00000 9 -20.6535 2.00000 10 -20.6315 2.00000 11 -20.4238 2.00000 12 -20.1811 2.00000 13 -19.5049 2.00000 14 -18.2227 2.00000 15 -17.2769 2.00000 16 -17.1935 2.00000 17 -16.6992 2.00000 18 -16.6632 2.00000 19 -16.2508 2.00000 20 -15.8521 2.00000 21 -13.7839 2.00000 22 -13.5760 2.00000 23 -13.4533 2.00000 24 -13.2972 2.00000 25 -12.8850 2.00000 26 -12.8041 2.00000 27 -12.5264 2.00000 28 -12.4398 2.00000 29 -12.3192 2.00000 30 -12.1708 2.00000 31 -11.9498 2.00000 32 -11.6696 2.00000 33 -11.4469 2.00000 34 -11.4058 2.00000 35 -11.2673 2.00000 36 -11.1519 2.00000 37 -10.6009 2.00000 38 -10.4879 2.00000 39 -10.1507 2.00000 40 -10.0505 2.00000 41 -10.0139 2.00000 42 -9.9130 2.00000 43 -9.8164 2.00000 44 -9.7493 2.00000 45 -9.6662 2.00000 46 -9.6010 2.00000 47 -9.4888 2.00000 48 -9.4143 2.00000 49 -9.3827 2.00000 50 -9.3357 2.00000 51 -9.2433 2.00000 52 -9.1395 2.00000 53 -9.0669 2.00000 54 -9.0019 2.00000 55 -8.9501 2.00000 56 -8.8632 2.00000 57 -8.8220 2.00000 58 -8.6108 2.00000 59 -8.5822 2.00000 60 -8.3968 2.00000 61 -8.2387 2.00000 62 -8.1732 2.00000 63 -8.1510 2.00000 64 -8.1064 2.00000 65 -8.0430 2.00000 66 -7.9173 2.00000 67 -7.8701 2.00000 68 -7.8442 2.00000 69 -7.7386 2.00000 70 -7.7183 2.00000 71 -7.4422 2.00000 72 -7.3607 2.00000 73 -7.3493 2.00000 74 -7.2219 2.00000 75 -7.1682 2.00000 76 -7.1154 2.00000 77 -7.0500 2.00000 78 -6.9711 2.00000 79 -6.8976 2.00000 80 -6.6644 2.00000 81 -6.6420 2.00000 82 -6.4926 2.00000 83 -6.4815 2.00000 84 -6.1135 2.00000 85 -6.0886 2.00000 86 -5.8566 2.00000 87 -5.7379 2.00000 88 -5.6619 2.00000 89 -5.5581 2.00000 90 -5.3724 2.00000 91 -5.3512 2.00000 92 -4.3553 2.00000 93 -1.5705 -0.00000 94 -0.8439 -0.00000 95 -0.7224 -0.00000 96 -0.4753 -0.00000 97 -0.3259 -0.00000 98 -0.2029 -0.00000 99 -0.1713 -0.00000 100 -0.0185 -0.00000 101 -0.0054 -0.00000 102 0.1150 -0.00000 103 0.1821 -0.00000 104 0.2088 -0.00000 105 0.2237 -0.00000 106 0.3270 -0.00000 107 0.3874 -0.00000 108 0.4377 -0.00000 109 0.4752 -0.00000 110 0.4923 -0.00000 111 0.5254 -0.00000 112 0.5652 -0.00000 113 0.6613 -0.00000 114 0.6921 -0.00000 115 0.7246 -0.00000 116 0.7447 -0.00000 117 0.7635 -0.00000 118 0.7947 -0.00000 119 0.8002 -0.00000 120 0.8437 -0.00000 121 0.8520 -0.00000 122 0.8916 -0.00000 123 0.9032 -0.00000 124 0.9529 -0.00000 125 0.9969 -0.00000 126 1.0169 -0.00000 127 1.0489 -0.00000 128 1.0669 -0.00000 129 1.0801 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.171 13.525 0.001 0.003 -0.001 -0.003 -0.010 0.002 13.525 17.983 0.001 0.004 -0.001 -0.004 -0.013 0.003 0.001 0.001 -4.307 0.001 -0.003 8.427 -0.003 0.005 0.003 0.004 0.001 -4.305 0.001 -0.003 8.424 -0.001 -0.001 -0.001 -0.003 0.001 -4.300 0.005 -0.001 8.415 -0.003 -0.004 8.427 -0.003 0.005 -18.624 0.005 -0.010 -0.010 -0.013 -0.003 8.424 -0.001 0.005 -18.617 0.003 0.002 0.003 0.005 -0.001 8.415 -0.010 0.003 -18.599 total augmentation occupancy for first ion, spin component: 1 7.387 -3.151 0.079 0.180 -0.012 0.012 0.029 -0.002 -3.151 1.371 -0.060 -0.146 0.019 -0.006 -0.016 0.001 0.079 -0.060 1.591 -0.005 -0.009 0.138 -0.004 0.005 0.180 -0.146 -0.005 1.597 0.012 -0.004 0.134 -0.000 -0.012 0.019 -0.009 0.012 1.636 0.005 -0.001 0.127 0.012 -0.006 0.138 -0.004 0.005 0.012 -0.001 0.001 0.029 -0.016 -0.004 0.134 -0.001 -0.001 0.011 -0.000 -0.002 0.001 0.005 -0.000 0.127 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4394.87584 4705.31374 6141.25322 518.05668 -567.60228 1101.42826 Hartree 6389.18632 6842.67902 8373.61649 499.42361 -487.28915 1070.88609 E(xc) -720.52969 -721.56424 -721.39424 0.07504 -0.42556 -0.28929 Local -12766.82093-13542.01165-16488.59574 -1021.11591 1032.23522 -2172.25630 n-local -62.84430 -56.47593 -56.27965 -2.80243 3.19234 -0.36640 augment 10.69275 10.47637 9.11760 -0.00007 1.35599 -0.20854 Kinetic 2732.83778 2728.48056 2710.76399 10.53407 16.49031 3.07701 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8394914 -20.3393909 -18.7555835 4.1709866 -2.0431371 2.2708168 in kB -1.7516233 -3.6208123 -3.3388634 0.7425178 -0.3637187 0.4042501 external PRESSURE = -2.9037664 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.116E+03 -.317E+02 -.107E+03 -.115E+03 0.307E+02 0.104E+03 -.873E+00 0.108E+01 0.316E+01 0.162E-05 -.342E-04 0.610E-04 0.673E+02 0.188E+03 0.275E+02 -.669E+02 -.185E+03 -.270E+02 -.435E+00 -.283E+01 -.422E+00 0.591E-05 -.121E-04 0.432E-04 0.163E+03 0.114E+03 0.269E+02 -.161E+03 -.111E+03 -.267E+02 -.183E+01 -.262E+01 -.267E+00 0.175E-04 0.328E-04 0.207E-04 -.188E+03 -.253E+02 -.718E+02 0.188E+03 0.246E+02 0.688E+02 -.144E+00 0.189E+01 0.275E+01 0.152E-04 -.787E-05 -.284E-04 0.549E+02 -.617E+02 -.152E+03 -.532E+02 0.622E+02 0.151E+03 -.921E+00 -.129E+01 -.255E+00 0.365E-04 0.382E-04 0.420E-04 0.526E+02 -.141E+03 -.570E+02 -.505E+02 0.139E+03 0.558E+02 -.172E+01 0.182E+01 0.127E+01 0.882E-05 -.584E-04 0.592E-04 0.959E+02 0.645E+02 0.770E+01 -.982E+02 -.655E+02 -.818E+01 0.257E+01 0.116E+01 0.674E+00 0.201E-04 -.633E-04 0.205E-03 0.129E+03 0.234E+02 -.159E+02 -.129E+03 -.261E+02 0.183E+02 -.296E+00 0.273E+01 -.241E+01 0.724E-05 -.274E-04 0.858E-04 0.283E+00 -.149E+03 -.143E+02 -.115E+01 0.149E+03 0.875E+01 -.365E+00 0.278E+00 0.379E+01 -.454E-04 -.123E-03 0.908E-04 -.742E+02 0.973E+02 0.100E+03 0.765E+02 -.972E+02 -.973E+02 -.478E+00 0.321E+01 -.118E+01 -.140E-03 -.209E-04 0.934E-04 0.139E+02 0.156E+03 -.974E+02 -.140E+02 -.159E+03 0.983E+02 -.205E+00 0.149E+01 -.331E+00 -.188E-04 0.645E-04 -.148E-03 -.998E+02 -.583E+02 -.470E+02 0.977E+02 0.605E+02 0.487E+02 0.907E+00 -.223E+01 0.508E-01 0.150E-03 -.153E-03 0.979E-04 -.489E+02 -.843E+02 -.542E+02 0.481E+02 0.849E+02 0.555E+02 0.913E+00 0.609E-01 -.118E+01 0.897E-05 -.822E-04 0.543E-04 -.192E+03 0.114E+03 0.606E+02 0.196E+03 -.116E+03 -.621E+02 -.334E+01 0.864E+00 0.100E+01 0.712E-04 0.118E-03 0.183E-04 0.426E+02 0.103E+03 0.895E+02 -.444E+02 -.103E+03 -.915E+02 0.156E+01 0.407E+00 0.189E+01 0.869E-05 0.106E-04 0.289E-04 0.597E+02 0.120E+03 -.964E+02 -.616E+02 -.119E+03 0.990E+02 0.174E+01 -.345E+00 -.306E+01 0.386E-04 -.291E-04 -.588E-04 -.645E+02 -.543E+02 0.273E+03 0.101E+03 0.497E+02 -.284E+03 -.364E+02 0.458E+01 0.108E+02 -.105E-03 -.343E-04 0.783E-04 0.115E+03 -.806E+02 -.144E+03 -.126E+03 0.823E+02 0.163E+03 0.104E+02 -.186E+01 -.189E+02 -.437E-04 -.554E-04 0.129E-03 0.786E+02 -.120E+03 0.245E+03 -.444E+02 0.113E+03 -.243E+03 -.344E+02 0.723E+01 -.228E+01 -.571E-04 -.709E-04 -.373E-04 0.250E+03 -.230E+03 -.535E+02 -.235E+03 0.264E+03 0.455E+02 -.156E+02 -.337E+02 0.797E+01 0.146E-04 -.123E-03 0.132E-03 0.447E+02 -.173E+02 0.242E+03 -.725E+02 -.282E+01 -.246E+03 0.278E+02 0.212E+02 0.243E+01 0.191E-03 0.751E-04 -.943E-04 -.254E+03 0.615E+02 -.368E+02 0.262E+03 -.608E+02 0.477E+02 -.715E+01 -.101E+01 -.109E+02 0.152E-03 -.132E-05 0.267E-05 -.747E+02 -.107E+03 0.256E+03 0.637E+02 0.748E+02 -.261E+03 0.113E+02 0.324E+02 0.412E+01 0.632E-04 -.613E-04 -.143E-03 -.293E+03 -.202E+03 -.175E+01 0.317E+03 0.196E+03 -.263E+02 -.254E+02 0.535E+01 0.285E+02 -.105E-03 -.139E-03 0.133E-03 -.103E+02 0.895E+02 -.341E+02 0.105E+02 -.918E+02 0.365E+02 -.592E+00 0.187E+01 -.219E+01 -.669E-04 -.428E-04 0.445E-04 0.907E+02 0.437E+02 -.211E+03 -.895E+02 -.609E+02 0.216E+03 -.101E+01 0.176E+02 -.480E+01 -.733E-04 0.854E-04 -.372E-04 -.412E+02 -.142E+03 0.131E+03 0.272E+02 0.145E+03 -.147E+03 0.165E+02 -.248E+01 0.174E+02 -.131E-04 0.457E-04 0.761E-05 -.482E+02 0.121E+03 0.757E+01 0.472E+02 -.121E+03 -.722E+01 0.127E+01 0.508E+00 0.286E+00 0.546E-04 -.302E-04 -.175E-04 -.851E+02 0.919E+02 -.209E+03 0.735E+02 -.980E+02 0.213E+03 0.116E+02 0.536E+01 -.373E+01 0.839E-04 -.157E-04 -.276E-04 -.772E+02 0.184E+03 0.104E+03 0.631E+02 -.185E+03 -.110E+03 0.141E+02 0.989E+00 0.603E+01 0.168E-04 0.514E-04 0.283E-04 0.466E+02 0.282E+02 -.731E+02 -.482E+02 -.309E+02 0.774E+02 0.147E+01 0.271E+01 -.428E+01 -.159E-05 0.249E-06 0.200E-04 0.119E+02 -.749E+02 -.428E+02 -.106E+02 0.796E+02 0.446E+02 -.133E+01 -.477E+01 -.178E+01 0.215E-05 -.756E-05 0.203E-04 0.470E+02 -.494E+02 0.784E+02 -.529E+02 0.531E+02 -.823E+02 0.598E+01 -.364E+01 0.386E+01 -.693E-04 0.305E-04 -.364E-04 0.293E+02 0.644E+02 -.498E+02 -.301E+02 -.667E+02 0.547E+02 0.729E+00 0.230E+01 -.485E+01 0.130E-04 0.458E-05 -.728E-05 -.329E+02 0.613E+02 0.341E+02 0.376E+02 -.632E+02 -.361E+02 -.467E+01 0.188E+01 0.196E+01 -.878E-05 -.943E-05 0.173E-04 0.521E+02 0.593E+02 0.418E+02 -.560E+02 -.611E+02 -.452E+02 0.389E+01 0.169E+01 0.331E+01 0.184E-04 0.451E-06 0.137E-04 0.740E+02 0.144E+02 0.472E+02 -.779E+02 -.138E+02 -.509E+02 0.389E+01 -.574E+00 0.366E+01 -.109E-04 0.620E-05 -.194E-04 0.591E+02 0.406E+02 -.476E+02 -.613E+02 -.423E+02 0.521E+02 0.228E+01 0.174E+01 -.451E+01 -.655E-05 0.329E-05 0.371E-04 0.550E+01 0.683E+02 0.278E+02 -.227E+01 -.723E+02 -.296E+02 -.322E+01 0.397E+01 0.172E+01 0.240E-04 -.135E-04 -.961E-05 0.672E+02 -.587E+02 0.940E+02 -.717E+02 0.624E+02 -.995E+02 0.460E+01 -.379E+01 0.564E+01 -.243E-04 0.485E-05 -.372E-04 0.115E+03 0.172E+01 -.455E+02 -.122E+03 -.364E+01 0.488E+02 0.723E+01 0.199E+01 -.336E+01 -.230E-05 -.148E-04 0.297E-04 0.730E+01 -.336E+02 0.522E+02 -.805E+01 0.339E+02 -.540E+02 -.101E+01 -.781E+00 0.259E+01 -.316E-05 0.351E-05 0.602E-05 0.892E+01 -.622E+02 -.354E+02 -.878E+01 0.642E+02 0.372E+02 -.122E+00 -.222E+01 -.172E+01 -.566E-05 0.897E-05 0.169E-04 -.156E+02 0.156E+02 -.104E+02 0.166E+02 -.159E+02 0.110E+02 -.183E+01 0.399E+00 -.170E+01 -.158E-04 -.549E-05 0.109E-05 -.766E+01 0.351E+02 0.493E+02 0.797E+01 -.372E+02 -.524E+02 -.812E+00 0.177E+01 0.263E+01 -.589E-05 -.734E-05 0.130E-05 0.282E+02 0.613E+02 -.748E+01 -.296E+02 -.629E+02 0.688E+01 0.174E+01 0.203E+01 0.890E+00 -.438E-05 -.461E-05 -.162E-04 -.158E+02 0.405E+02 -.338E+02 0.179E+02 -.415E+02 0.347E+02 -.234E+01 0.132E+01 -.120E+01 -.128E-04 0.190E-05 -.230E-04 0.853E+02 -.224E+02 -.287E+02 -.922E+02 0.249E+02 0.275E+02 0.666E+01 -.259E+01 0.106E+01 -.243E-04 0.186E-04 -.489E-05 -.191E+02 -.455E+02 -.777E+02 0.226E+02 0.498E+02 0.822E+02 -.328E+01 -.442E+01 -.455E+01 -.934E-05 0.281E-04 0.126E-07 -.531E+02 -.356E+02 0.238E+02 0.558E+02 0.368E+02 -.235E+02 -.482E+01 -.124E+01 0.190E+00 0.117E-04 0.156E-04 -.105E-04 0.841E+01 -.701E+02 -.106E+02 -.550E+01 0.696E+02 0.951E+01 0.533E+00 -.151E+01 -.444E+00 -.908E-05 0.170E-04 0.131E-04 -.199E+02 -.154E+02 -.814E+02 0.187E+02 0.157E+02 0.868E+02 0.191E+01 -.176E+00 -.499E+01 0.244E-06 0.483E-05 0.997E-05 -.976E+02 0.454E+01 -.102E+02 0.102E+03 -.504E+01 0.994E+01 -.514E+01 0.371E+00 0.200E+00 -.280E-05 -.594E-05 -.806E-05 -.247E+02 -.489E+02 0.968E+02 0.267E+02 0.531E+02 -.101E+03 -.226E+01 -.486E+01 0.514E+01 0.463E-04 0.587E-04 -.830E-04 -.415E+01 -.293E+02 -.810E+02 0.466E+01 0.303E+02 0.843E+02 -.859E+00 -.168E+01 -.450E+01 -.388E-06 0.116E-04 0.501E-05 0.171E+02 0.322E+02 -.287E+02 -.181E+02 -.345E+02 0.292E+02 0.148E-01 0.434E+01 0.665E+00 0.209E-04 0.492E-05 -.634E-06 0.540E+02 -.412E+02 -.242E+01 -.574E+02 0.429E+02 0.861E+00 0.362E+01 -.234E+01 0.254E+01 -.104E-07 0.988E-05 0.147E-04 0.129E+02 -.806E+02 0.140E+02 -.130E+02 0.849E+02 -.160E+02 0.297E+00 -.475E+01 0.202E+01 -.359E-05 -.109E-04 0.591E-05 0.521E+01 -.367E+02 -.715E+02 -.507E+01 0.374E+02 0.766E+02 -.115E+00 -.688E+00 -.525E+01 0.304E-05 -.883E-05 0.472E-04 0.621E+02 -.145E+02 0.144E+01 -.664E+02 0.122E+02 -.252E+01 0.473E+01 0.214E+01 0.109E+01 -.223E-04 -.198E-04 0.366E-05 -.286E+02 -.845E+02 0.912E+02 0.300E+02 0.902E+02 -.962E+02 -.148E+01 -.589E+01 0.535E+01 0.128E-04 0.176E-04 -.595E-04 -.326E+02 -.803E+02 -.790E+02 0.326E+02 0.847E+02 0.848E+02 0.525E-01 -.473E+01 -.627E+01 -.115E-04 -.101E-04 0.497E-04 -.451E+02 0.149E+02 0.534E+02 0.456E+02 -.151E+02 -.558E+02 -.561E+00 0.251E+00 0.283E+01 0.235E-04 0.557E-05 -.778E-05 -.722E+02 0.299E+02 -.177E+02 0.744E+02 -.310E+02 0.192E+02 -.234E+01 0.929E+00 -.164E+01 0.137E-04 0.334E-05 -.573E-05 0.341E+02 0.464E+02 0.125E+01 -.364E+02 -.476E+02 -.339E+00 0.255E+01 0.133E+01 -.911E+00 -.119E-04 -.108E-04 0.176E-05 0.394E+01 0.124E+01 0.537E+02 -.447E+01 0.458E+00 -.560E+02 0.556E+00 -.176E+01 0.244E+01 0.597E-05 0.336E-06 -.236E-05 0.304E+02 -.323E+01 -.314E+02 -.326E+02 0.518E+01 0.317E+02 0.224E+01 -.206E+01 -.486E+00 -.175E-05 -.156E-06 -.569E-05 0.157E+02 0.590E+02 -.246E+02 -.168E+02 -.618E+02 0.249E+02 0.118E+01 0.281E+01 -.295E+00 0.300E-05 -.101E-04 -.158E-04 -.262E+02 -.571E+02 -.580E+02 0.272E+02 0.652E+02 0.602E+02 -.855E+00 -.736E+01 -.188E+01 0.147E-04 0.986E-05 -.336E-05 -.784E+02 0.574E+02 -.474E+02 0.843E+02 -.615E+02 0.491E+02 -.578E+01 0.408E+01 -.177E+01 0.209E-04 -.532E-05 -.113E-04 -.714E+02 0.120E+02 0.655E+02 0.766E+02 -.105E+02 -.703E+02 -.517E+01 -.152E+01 0.479E+01 0.131E-04 0.239E-04 0.322E-05 -.358E+02 0.846E+02 -.311E+02 0.377E+02 -.900E+02 0.352E+02 -.192E+01 0.545E+01 -.416E+01 -.181E-05 0.162E-04 0.140E-04 ----------------------------------------------------------------------------------------------- 0.241E+02 -.438E+02 -.342E+02 -.639E-12 0.298E-12 -.263E-12 -.241E+02 0.438E+02 0.343E+02 0.275E-03 -.498E-03 0.828E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.77679 10.49719 5.16581 -0.152614 0.028712 0.030313 8.36773 7.88265 4.45293 -0.013559 0.103697 0.010935 4.46415 9.06968 3.69332 -0.064454 -0.021386 -0.052295 19.59299 12.87903 7.03013 -0.051082 1.140095 -0.314596 16.91566 11.65428 7.87605 0.751501 -0.778092 -1.486852 17.53391 15.52788 7.00160 0.287870 -0.120303 -0.009092 8.36350 9.74918 4.53334 0.313476 0.138655 0.187212 5.39587 10.66827 3.95914 -0.025084 -0.019671 0.027280 11.03017 10.67134 5.68520 -1.233621 0.431913 -1.804122 13.31107 9.20962 5.09878 1.853121 3.359452 1.990708 11.52535 8.36846 7.53836 -0.374917 -1.541260 0.520616 18.33810 11.63132 6.53561 -1.201644 -0.028373 1.697506 19.08750 14.59047 6.31698 0.166132 0.692589 0.136464 18.78739 8.49705 6.25394 0.409030 -1.294271 -0.505402 16.79004 6.46574 5.19842 -0.231449 0.055584 -0.156006 16.66830 7.35767 8.15311 -0.167266 0.067947 -0.483832 8.78665 10.37902 3.06187 -0.175305 -0.057181 0.034121 9.44388 10.25426 5.68257 -0.284127 -0.157153 0.433156 6.14157 11.21038 2.56062 -0.153427 0.070266 -0.152151 4.33712 11.87667 4.38163 -0.333218 0.074782 0.046491 17.59122 11.81844 5.11318 0.079403 0.995271 -2.043765 18.75066 10.06401 6.65827 0.550054 -0.267282 -0.054474 18.84047 14.36785 4.67673 0.276904 0.067319 -0.227767 20.43245 15.61847 6.48386 -0.670675 -0.028613 0.394853 11.95122 9.29980 6.14517 -0.417883 -0.486321 0.218841 10.70269 9.12020 8.87104 0.123231 0.350334 -0.285223 13.20763 11.11258 4.61469 2.523900 0.308485 0.898065 17.37624 7.46389 6.51653 0.222008 0.563515 0.634351 17.76024 7.73355 9.41975 -0.022374 -0.739632 -0.139905 17.81824 5.20695 4.61053 0.021540 -0.067957 0.116299 6.46013 9.92295 6.05143 -0.078867 -0.008292 0.006207 7.05426 11.50567 5.52847 -0.041907 -0.096750 -0.070682 8.03686 10.82102 2.60856 0.051083 -0.008345 -0.005690 8.21048 7.42475 5.43914 -0.016422 -0.009103 0.033573 9.32090 7.50592 4.05271 -0.003895 0.035153 -0.010679 7.56748 7.54804 3.77967 -0.050929 -0.120549 -0.063532 3.66793 9.19653 2.94496 -0.033618 -0.037445 -0.029801 3.99625 8.72435 4.62881 -0.004131 0.000518 0.003141 5.12918 8.26554 3.34376 0.003691 0.022171 -0.005959 5.57505 11.65244 1.90405 0.098876 -0.056315 0.080485 3.48942 11.61242 4.77648 0.100678 0.060461 -0.054994 11.44483 11.10158 4.23587 -1.751393 -0.508439 0.767385 11.16966 11.88936 6.59849 0.012208 -0.209662 0.144150 14.49427 8.90279 6.13130 -0.802416 0.116284 -1.103514 13.60449 8.40310 3.90881 -0.506087 -0.260261 -0.457800 10.56686 7.26715 7.05645 0.357081 0.445990 0.292422 12.75867 7.70720 8.13885 -0.279129 0.340538 -0.327212 9.77053 9.49427 8.71236 -0.212540 -0.092908 -0.111778 11.17764 9.76131 9.50611 0.231109 -0.117891 -0.051883 14.29941 11.38089 4.61502 -2.125300 -0.036053 0.412066 12.28119 11.96231 5.43466 3.451496 -2.043424 -1.577479 19.21328 12.92148 8.06356 0.689849 0.181481 0.370159 20.70855 12.79483 6.98082 -0.781675 -0.129173 -0.050541 17.91830 12.47872 4.43276 -0.327960 -0.688290 1.046771 17.12308 12.03925 8.92742 -0.352680 -0.677292 -1.205673 16.88965 10.48384 7.71873 -1.008424 2.038936 1.150587 16.08276 12.18490 7.32462 0.307119 -0.655614 0.985080 17.49015 16.55050 6.55796 0.215736 -0.395856 0.062541 17.57392 15.66774 8.09849 0.030781 -0.073537 -0.122877 16.55163 15.06619 6.77065 0.411114 -0.129201 0.010514 19.02280 15.09658 4.05162 -0.060964 -0.197111 0.353180 20.39787 16.19889 7.27757 0.056750 -0.304926 -0.529435 19.07353 8.34865 4.76394 -0.055667 0.066683 0.415326 19.95497 8.00863 7.06840 -0.183242 -0.124159 -0.179636 15.52322 5.81020 5.68181 0.219502 0.130314 -0.004137 16.52847 7.32697 4.00192 0.023184 -0.057281 0.093172 15.58528 8.36940 8.37528 0.056352 -0.105118 -0.187632 16.11606 5.97270 8.28986 0.118786 0.069224 0.026661 17.88277 8.69608 9.65901 0.137467 0.730059 0.310107 18.57069 7.17329 9.65663 0.125618 -0.026980 -0.011202 18.55700 5.42657 3.94760 0.021218 0.039241 -0.024770 18.10206 4.43519 5.21332 -0.047925 0.051802 -0.038349 ----------------------------------------------------------------------------------- total drift: 0.020876 0.026297 0.009603 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -377.2854488220 eV energy without entropy= -377.2970446327 energy(sigma->0) = -377.28931409 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.505 0.013 2.191 2 0.672 1.506 0.017 2.196 3 0.672 1.506 0.017 2.194 4 0.672 1.476 0.013 2.161 5 0.659 1.431 0.014 2.104 6 0.668 1.472 0.016 2.156 7 0.670 0.966 0.334 1.971 8 0.674 0.970 0.325 1.969 9 0.674 0.973 0.298 1.945 10 0.682 0.908 0.190 1.780 11 0.675 0.966 0.233 1.873 12 0.669 0.976 0.362 2.007 13 0.667 0.909 0.286 1.863 14 0.669 0.952 0.276 1.897 15 0.677 0.973 0.234 1.884 16 0.679 0.972 0.230 1.881 17 1.245 2.946 0.010 4.201 18 1.240 2.970 0.006 4.216 19 1.242 2.951 0.010 4.203 20 1.245 2.945 0.010 4.200 21 1.242 2.955 0.009 4.206 22 1.235 3.000 0.005 4.240 23 1.240 2.949 0.010 4.199 24 1.248 2.918 0.010 4.177 25 0.975 2.226 0.007 3.207 26 0.969 2.219 0.014 3.202 27 1.032 1.931 0.009 2.972 28 0.974 2.172 0.006 3.151 29 0.962 2.253 0.014 3.230 30 0.964 2.231 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.160 42 0.140 0.001 0.000 0.141 43 0.147 0.001 0.000 0.147 44 0.141 0.000 0.000 0.141 45 0.151 0.001 0.000 0.152 46 0.148 0.001 0.000 0.148 47 0.147 0.001 0.000 0.148 48 0.162 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.142 0.003 0.000 0.144 51 0.103 0.001 0.000 0.104 52 0.160 0.002 0.000 0.162 53 0.154 0.002 0.000 0.156 54 0.141 0.005 0.000 0.147 55 0.153 0.002 0.000 0.155 56 0.147 0.002 0.000 0.148 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 0.161 61 0.151 0.006 0.000 0.157 62 0.151 0.005 0.000 0.157 63 0.149 0.001 0.000 0.149 64 0.151 0.001 0.000 0.152 65 0.150 0.001 0.000 0.150 66 0.151 0.001 0.000 0.151 67 0.151 0.001 0.000 0.151 68 0.151 0.001 0.000 0.151 69 0.165 0.004 0.000 0.170 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 32.99 55.23 3.00 91.22 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 668.277 User time (sec): 603.989 System time (sec): 64.288 Elapsed time (sec): 671.887 Maximum memory used (kb): 1293220. Average memory used (kb): N/A Minor page faults: 377697 Major page faults: 0 Voluntary context switches: 11743