vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:57:55 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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.477- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.546 0.584 0.483- 56 1.09 55 1.09 57 1.10 12 1.84 6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.472 0.368- 45 1.48 44 1.50 25 1.73 27 1.74 11 0.381 0.421 0.494- 47 1.49 46 1.49 26 1.72 25 1.75 12 0.601 0.577 0.430- 22 1.64 21 1.66 5 1.84 4 1.86 13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.287 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.281- 41 0.97 8 1.67 21 0.597 0.585 0.320- 54 0.98 12 1.66 22 0.620 0.501 0.454- 12 1.64 14 1.64 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.685 0.768 0.448- 62 0.97 13 1.67 25 0.401 0.475 0.412- 10 1.73 9 1.75 11 1.75 26 0.351 0.459 0.580- 48 1.02 49 1.02 11 1.72 27 0.473 0.554 0.370- 50 1.02 51 1.02 10 1.74 28 0.585 0.371 0.444- 14 1.73 15 1.76 16 1.76 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.73 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.352- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.110 0.583 0.307- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.479 0.422 0.423- 10 1.50 45 0.458 0.456 0.273- 10 1.48 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.568- 26 1.02 49 0.367 0.489 0.623- 26 1.02 50 0.499 0.568 0.331- 27 1.02 51 0.478 0.576 0.430- 27 1.02 52 0.635 0.641 0.550- 4 1.10 53 0.674 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.98 55 0.544 0.573 0.554- 5 1.09 56 0.527 0.544 0.452- 5 1.09 57 0.529 0.632 0.468- 5 1.10 58 0.589 0.828 0.448- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.493- 24 0.97 63 0.642 0.419 0.329- 14 1.50 64 0.669 0.403 0.481- 14 1.49 65 0.524 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.02 70 0.622 0.358 0.651- 29 1.02 71 0.625 0.271 0.274- 30 1.02 72 0.610 0.222 0.359- 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) 0.220873280 0.525817340 0.335410560 0.272841950 0.395640590 0.286552280 0.142634260 0.454592740 0.236665650 0.639735700 0.640223000 0.477195130 0.545875130 0.583980410 0.483047480 0.589396880 0.777099890 0.477127600 0.274823570 0.488830320 0.293607970 0.174195600 0.534298060 0.254397350 0.366265440 0.538031550 0.369551070 0.454062240 0.472195040 0.368498780 0.380504070 0.420974590 0.494437620 0.601076740 0.576603500 0.430097100 0.637016390 0.726655980 0.432408160 0.630122750 0.423430100 0.425810620 0.565366880 0.321937820 0.355389200 0.560076250 0.368025390 0.550176060 0.287395160 0.521932740 0.195795050 0.314760750 0.509187070 0.364516060 0.198690340 0.560209450 0.160141100 0.138830120 0.595382480 0.281321770 0.597140950 0.584572000 0.320338190 0.619583240 0.501314580 0.453528020 0.632679940 0.715841940 0.321920070 0.684589460 0.768049940 0.448067690 0.400607550 0.474917930 0.411603340 0.351467160 0.458703360 0.579591560 0.472869580 0.554234050 0.369646590 0.584802390 0.371395680 0.443918130 0.595409470 0.386781970 0.637129600 0.600242030 0.259342740 0.317894960 0.209262280 0.497198260 0.393881940 0.228716650 0.576652380 0.359577490 0.261871270 0.542033050 0.165031310 0.267683040 0.372668020 0.352393810 0.304557110 0.376611180 0.259793380 0.246064790 0.378547040 0.241860340 0.116120520 0.460782670 0.186603470 0.127097670 0.436842460 0.298853060 0.165039670 0.414789260 0.213043020 0.180173640 0.583235570 0.116903530 0.110446450 0.583068090 0.307408850 0.382616630 0.558003260 0.279804440 0.365150970 0.596832450 0.430668940 0.479463230 0.421898110 0.422566830 0.457586460 0.455620900 0.272758960 0.349186690 0.371796550 0.453786570 0.420106460 0.386704460 0.533228500 0.319901220 0.475200540 0.568491530 0.367489040 0.489099370 0.623449730 0.499071900 0.567775010 0.330750520 0.478151160 0.576073320 0.429996880 0.635172770 0.641495310 0.550167780 0.673610700 0.621354470 0.464825910 0.609762740 0.626685650 0.298028870 0.543780370 0.572812810 0.554292440 0.526870690 0.543887110 0.451912360 0.529183470 0.631561090 0.468458900 0.588625720 0.827542690 0.447741430 0.591437020 0.782631490 0.550073310 0.557314380 0.752975400 0.461956270 0.640681410 0.753274130 0.283991730 0.684933520 0.803075710 0.492701650 0.641680860 0.418535950 0.329020980 0.669338470 0.403250910 0.480578390 0.523510630 0.290197700 0.388270060 0.557084750 0.365008580 0.275938060 0.523042490 0.417455440 0.557093600 0.542925490 0.298602430 0.562168370 0.601922180 0.435390870 0.652346740 0.622422790 0.357690480 0.650521080 0.624883410 0.270545710 0.273830330 0.609801910 0.221694790 0.359252030 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) 0.22087328 0.52581734 0.33541056 0.27284195 0.39564059 0.28655228 0.14263426 0.45459274 0.23666565 0.63973570 0.64022300 0.47719513 0.54587513 0.58398041 0.48304748 0.58939688 0.77709989 0.47712760 0.27482357 0.48883032 0.29360797 0.17419560 0.53429806 0.25439735 0.36626544 0.53803155 0.36955107 0.45406224 0.47219504 0.36849878 0.38050407 0.42097459 0.49443762 0.60107674 0.57660350 0.43009710 0.63701639 0.72665598 0.43240816 0.63012275 0.42343010 0.42581062 0.56536688 0.32193782 0.35538920 0.56007625 0.36802539 0.55017606 0.28739516 0.52193274 0.19579505 0.31476075 0.50918707 0.36451606 0.19869034 0.56020945 0.16014110 0.13883012 0.59538248 0.28132177 0.59714095 0.58457200 0.32033819 0.61958324 0.50131458 0.45352802 0.63267994 0.71584194 0.32192007 0.68458946 0.76804994 0.44806769 0.40060755 0.47491793 0.41160334 0.35146716 0.45870336 0.57959156 0.47286958 0.55423405 0.36964659 0.58480239 0.37139568 0.44391813 0.59540947 0.38678197 0.63712960 0.60024203 0.25934274 0.31789496 0.20926228 0.49719826 0.39388194 0.22871665 0.57665238 0.35957749 0.26187127 0.54203305 0.16503131 0.26768304 0.37266802 0.35239381 0.30455711 0.37661118 0.25979338 0.24606479 0.37854704 0.24186034 0.11612052 0.46078267 0.18660347 0.12709767 0.43684246 0.29885306 0.16503967 0.41478926 0.21304302 0.18017364 0.58323557 0.11690353 0.11044645 0.58306809 0.30740885 0.38261663 0.55800326 0.27980444 0.36515097 0.59683245 0.43066894 0.47946323 0.42189811 0.42256683 0.45758646 0.45562090 0.27275896 0.34918669 0.37179655 0.45378657 0.42010646 0.38670446 0.53322850 0.31990122 0.47520054 0.56849153 0.36748904 0.48909937 0.62344973 0.49907190 0.56777501 0.33075052 0.47815116 0.57607332 0.42999688 0.63517277 0.64149531 0.55016778 0.67361070 0.62135447 0.46482591 0.60976274 0.62668565 0.29802887 0.54378037 0.57281281 0.55429244 0.52687069 0.54388711 0.45191236 0.52918347 0.63156109 0.46845890 0.58862572 0.82754269 0.44774143 0.59143702 0.78263149 0.55007331 0.55731438 0.75297540 0.46195627 0.64068141 0.75327413 0.28399173 0.68493352 0.80307571 0.49270165 0.64168086 0.41853595 0.32902098 0.66933847 0.40325091 0.48057839 0.52351063 0.29019770 0.38827006 0.55708475 0.36500858 0.27593806 0.52304249 0.41745544 0.55709360 0.54292549 0.29860243 0.56216837 0.60192218 0.43539087 0.65234674 0.62242279 0.35769048 0.65052108 0.62488341 0.27054571 0.27383033 0.60980191 0.22169479 0.35925203 position of ions in cartesian coordinates (Angst): 6.62619840 10.51634680 5.03115840 8.18525850 7.91281180 4.29828420 4.27902780 9.09185480 3.54998475 19.19207100 12.80446000 7.15792695 16.37625390 11.67960820 7.24571220 17.68190640 15.54199780 7.15691400 8.24470710 9.77660640 4.40411955 5.22586800 10.68596120 3.81596025 10.98796320 10.76063100 5.54326605 13.62186720 9.44390080 5.52748170 11.41512210 8.41949180 7.41656430 18.03230220 11.53207000 6.45145650 19.11049170 14.53311960 6.48612240 18.90368250 8.46860200 6.38715930 16.96100640 6.43875640 5.33083800 16.80228750 7.36050780 8.25264090 8.62185480 10.43865480 2.93692575 9.44282250 10.18374140 5.46774090 5.96071020 11.20418900 2.40211650 4.16490360 11.90764960 4.21982655 17.91422850 11.69144000 4.80507285 18.58749720 10.02629160 6.80292030 18.98039820 14.31683880 4.82880105 20.53768380 15.36099880 6.72101535 12.01822650 9.49835860 6.17405010 10.54401480 9.17406720 8.69387340 14.18608740 11.08468100 5.54469885 17.54407170 7.42791360 6.65877195 17.86228410 7.73563940 9.55694400 18.00726090 5.18685480 4.76842440 6.27786840 9.94396520 5.90822910 6.86149950 11.53304760 5.39366235 7.85613810 10.84066100 2.47546965 8.03049120 7.45336040 5.28590715 9.13671330 7.53222360 3.89690070 7.38194370 7.57094080 3.62790510 3.48361560 9.21565340 2.79905205 3.81293010 8.73684920 4.48279590 4.95119010 8.29578520 3.19564530 5.40520920 11.66471140 1.75355295 3.31339350 11.66136180 4.61113275 11.47849890 11.16006520 4.19706660 10.95452910 11.93664900 6.46003410 14.38389690 8.43796220 6.33850245 13.72759380 9.11241800 4.09138440 10.47560070 7.43593100 6.80679855 12.60319380 7.73408920 7.99842750 9.59703660 9.50401080 8.52737295 11.02467120 9.78198740 9.35174595 14.97215700 11.35550020 4.96125780 14.34453480 11.52146640 6.44995320 19.05518310 12.82990620 8.25251670 20.20832100 12.42708940 6.97238865 18.29288220 12.53371300 4.47043305 16.31341110 11.45625620 8.31438660 15.80612070 10.87774220 6.77868540 15.87550410 12.63122180 7.02688350 17.65877160 16.55085380 6.71612145 17.74311060 15.65262980 8.25109965 16.71943140 15.05950800 6.92934405 19.22044230 15.06548260 4.25987595 20.54800560 16.06151420 7.39052475 19.25042580 8.37071900 4.93531470 20.08015410 8.06501820 7.20867585 15.70531890 5.80395400 5.82405090 16.71254250 7.30017160 4.13907090 15.69127470 8.34910880 8.35640400 16.28776470 5.97204860 8.43252555 18.05766540 8.70781740 9.78520110 18.67268370 7.15380960 9.75781620 18.74650230 5.41091420 4.10745495 18.29405730 4.43389580 5.38878045 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2387 Maximum index for augmentation-charges 1431 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1453508E+04 (-0.4426165E+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 = 15348.11544814 -Hartree energ DENC = -20860.27095787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73559045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04543175 eigenvalues EBANDS = -1104.87655552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.50804564 eV energy without entropy = 1453.55347738 energy(sigma->0) = 1453.52318955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222810E+04 (-0.1147491E+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 = 15348.11544814 -Hartree energ DENC = -20860.27095787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73559045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06276565 eigenvalues EBANDS = -2327.79485640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.69794215 eV energy without entropy = 230.63517651 energy(sigma->0) = 230.67702027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5909792E+03 (-0.5875578E+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 = 15348.11544814 -Hartree energ DENC = -20860.27095787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73559045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03389079 eigenvalues EBANDS = -2918.74517022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.28124653 eV energy without entropy = -360.31513732 energy(sigma->0) = -360.29254346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7242472E+02 (-0.7213192E+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 = 15348.11544814 -Hartree energ DENC = -20860.27095787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73559045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03801876 eigenvalues EBANDS = -2991.17402257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.70597090 eV energy without entropy = -432.74398967 energy(sigma->0) = -432.71864382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1640382E+01 (-0.1637562E+01) number of electron 183.9999986 magnetization augmentation part 8.2829476 magnetization Broyden mixing: rms(total) = 0.42701E+01 rms(broyden)= 0.42677E+01 rms(prec ) = 0.44295E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -20860.27095787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73559045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03841781 eigenvalues EBANDS = -2992.81480371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.34635300 eV energy without entropy = -434.38477081 energy(sigma->0) = -434.35915894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584914E+02 (-0.1471197E+02) number of electron 183.9999989 magnetization augmentation part 6.3924209 magnetization Broyden mixing: rms(total) = 0.20857E+01 rms(broyden)= 0.20849E+01 rms(prec ) = 0.21240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 1.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21288.39026132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.93686229 PAW double counting = 10151.43097138 -10005.94708607 entropy T*S EENTRO = 0.04752120 eigenvalues EBANDS = -2538.93237340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.49721218 eV energy without entropy = -388.54473338 energy(sigma->0) = -388.51305258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3469388E+01 (-0.1333429E+01) number of electron 183.9999990 magnetization augmentation part 6.1024047 magnetization Broyden mixing: rms(total) = 0.10426E+01 rms(broyden)= 0.10424E+01 rms(prec ) = 0.10680E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21432.35721255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.12313738 PAW double counting = 15101.87617858 -14957.12981157 entropy T*S EENTRO = 0.03783023 eigenvalues EBANDS = -2398.93509967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.02782387 eV energy without entropy = -385.06565410 energy(sigma->0) = -385.04043394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1423825E+01 (-0.2848798E+00) number of electron 183.9999989 magnetization augmentation part 6.1983929 magnetization Broyden mixing: rms(total) = 0.43754E+00 rms(broyden)= 0.43746E+00 rms(prec ) = 0.45647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 2.2429 1.0705 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21506.84019718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.08025650 PAW double counting = 17353.53044745 -17209.00228689 entropy T*S EENTRO = 0.03303793 eigenvalues EBANDS = -2326.76241040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60399886 eV energy without entropy = -383.63703679 energy(sigma->0) = -383.61501151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5437641E+00 (-0.1221262E+00) number of electron 183.9999989 magnetization augmentation part 6.1708848 magnetization Broyden mixing: rms(total) = 0.12522E+00 rms(broyden)= 0.12509E+00 rms(prec ) = 0.14420E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 2.2853 1.1356 0.9539 0.9539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21588.00153855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12445228 PAW double counting = 19021.32294917 -18877.09927628 entropy T*S EENTRO = 0.01939036 eigenvalues EBANDS = -2248.78336548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06023477 eV energy without entropy = -383.07962513 energy(sigma->0) = -383.06669822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9315113E-01 (-0.1610746E-01) number of electron 183.9999989 magnetization augmentation part 6.1614173 magnetization Broyden mixing: rms(total) = 0.85533E-01 rms(broyden)= 0.85482E-01 rms(prec ) = 0.10266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 2.2297 1.3325 1.0319 1.0319 0.8118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21608.31180507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67641091 PAW double counting = 19118.72763014 -18974.47952666 entropy T*S EENTRO = 0.04959825 eigenvalues EBANDS = -2228.98654494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96708363 eV energy without entropy = -383.01668189 energy(sigma->0) = -382.98361638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1887640E-01 (-0.1630548E-01) number of electron 183.9999989 magnetization augmentation part 6.1597765 magnetization Broyden mixing: rms(total) = 0.75129E-01 rms(broyden)= 0.75007E-01 rms(prec ) = 0.89775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 2.2771 1.3292 0.9110 0.9110 0.8235 0.8235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21623.74428623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93862422 PAW double counting = 19111.13177902 -18966.82914371 entropy T*S EENTRO = 0.04945664 eigenvalues EBANDS = -2213.85179090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94820724 eV energy without entropy = -382.99766387 energy(sigma->0) = -382.96469278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2313028E-01 (-0.2148800E-02) number of electron 183.9999989 magnetization augmentation part 6.1562425 magnetization Broyden mixing: rms(total) = 0.44041E-01 rms(broyden)= 0.43989E-01 rms(prec ) = 0.59784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2498 2.0700 2.0700 1.1568 1.1568 0.8885 0.7031 0.7031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21630.55227307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09887871 PAW double counting = 19132.10218598 -18987.79188424 entropy T*S EENTRO = 0.05033162 eigenvalues EBANDS = -2207.18946970 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92507696 eV energy without entropy = -382.97540858 energy(sigma->0) = -382.94185417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1673888E-01 (-0.2485425E-02) number of electron 183.9999989 magnetization augmentation part 6.1561460 magnetization Broyden mixing: rms(total) = 0.37864E-01 rms(broyden)= 0.37805E-01 rms(prec ) = 0.48721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 2.5078 2.5078 1.0758 1.0758 0.8738 0.8738 0.6156 0.6156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21652.19365898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42785524 PAW double counting = 19108.57944251 -18964.20873264 entropy T*S EENTRO = 0.05122966 eigenvalues EBANDS = -2185.92162762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90833809 eV energy without entropy = -382.95956775 energy(sigma->0) = -382.92541464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3949973E-02 (-0.1651823E-02) number of electron 183.9999989 magnetization augmentation part 6.1530381 magnetization Broyden mixing: rms(total) = 0.43166E-01 rms(broyden)= 0.42997E-01 rms(prec ) = 0.51780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2235 2.6400 2.6400 1.0998 1.0998 0.9469 0.8471 0.8471 0.4452 0.4452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21665.11628006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61393216 PAW double counting = 19085.65218724 -18941.25351440 entropy T*S EENTRO = 0.05116402 eigenvalues EBANDS = -2173.20903080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90438811 eV energy without entropy = -382.95555213 energy(sigma->0) = -382.92144278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2010549E-03 (-0.3310451E-02) number of electron 183.9999989 magnetization augmentation part 6.1530986 magnetization Broyden mixing: rms(total) = 0.26747E-01 rms(broyden)= 0.26582E-01 rms(prec ) = 0.33104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2317 3.0676 2.5743 1.0580 1.0580 1.0417 1.0417 0.7845 0.7845 0.5629 0.3435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21672.72107068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71232509 PAW double counting = 19078.02435040 -18933.61530751 entropy T*S EENTRO = 0.05200168 eigenvalues EBANDS = -2165.71404188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90458917 eV energy without entropy = -382.95659085 energy(sigma->0) = -382.92192306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6256691E-02 (-0.6376775E-03) number of electron 183.9999989 magnetization augmentation part 6.1507528 magnetization Broyden mixing: rms(total) = 0.27819E-01 rms(broyden)= 0.27722E-01 rms(prec ) = 0.33170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2110 3.2822 2.4976 1.2350 1.2350 0.9460 0.9460 1.0018 0.8012 0.5204 0.5204 0.3348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21681.42086201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81003900 PAW double counting = 19067.37123819 -18922.95449744 entropy T*S EENTRO = 0.04962153 eigenvalues EBANDS = -2157.12353886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91084586 eV energy without entropy = -382.96046739 energy(sigma->0) = -382.92738637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6552778E-02 (-0.8793767E-03) number of electron 183.9999989 magnetization augmentation part 6.1509074 magnetization Broyden mixing: rms(total) = 0.16534E-01 rms(broyden)= 0.16424E-01 rms(prec ) = 0.20588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 3.7896 2.4835 1.5680 1.3406 0.8936 0.8936 1.0103 1.0103 0.7350 0.4735 0.4735 0.3367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21687.09042698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85529578 PAW double counting = 19062.92382870 -18918.50590965 entropy T*S EENTRO = 0.05177884 eigenvalues EBANDS = -2151.50911907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91739864 eV energy without entropy = -382.96917748 energy(sigma->0) = -382.93465825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8138816E-02 (-0.2855075E-03) number of electron 183.9999989 magnetization augmentation part 6.1501896 magnetization Broyden mixing: rms(total) = 0.85724E-02 rms(broyden)= 0.85334E-02 rms(prec ) = 0.11301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 4.3508 2.4808 2.2124 1.1051 1.1051 1.0001 1.0001 0.8761 0.8054 0.8054 0.4517 0.4517 0.3335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21693.82021856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89707485 PAW double counting = 19052.30802083 -18907.88618234 entropy T*S EENTRO = 0.05073868 eigenvalues EBANDS = -2144.83212465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92553745 eV energy without entropy = -382.97627613 energy(sigma->0) = -382.94245034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8039520E-02 (-0.1649750E-03) number of electron 183.9999989 magnetization augmentation part 6.1505323 magnetization Broyden mixing: rms(total) = 0.46012E-02 rms(broyden)= 0.45887E-02 rms(prec ) = 0.63932E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 5.2860 2.4260 2.4260 1.1173 1.0951 1.0951 1.0277 1.0277 0.8162 0.8162 0.7444 0.4509 0.4509 0.3333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21698.34205736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91441899 PAW double counting = 19049.53484691 -18905.11207658 entropy T*S EENTRO = 0.05090660 eigenvalues EBANDS = -2140.33676927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93357697 eV energy without entropy = -382.98448358 energy(sigma->0) = -382.95054584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5963848E-02 (-0.5150003E-04) number of electron 183.9999989 magnetization augmentation part 6.1506524 magnetization Broyden mixing: rms(total) = 0.33291E-02 rms(broyden)= 0.33276E-02 rms(prec ) = 0.44893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 6.0478 2.6078 2.4558 1.7227 1.1946 1.1946 1.0009 1.0009 0.8057 0.8057 0.8281 0.8281 0.4501 0.4501 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21700.96910004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.92054184 PAW double counting = 19049.39205107 -18904.96729491 entropy T*S EENTRO = 0.05093572 eigenvalues EBANDS = -2137.72382824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93954082 eV energy without entropy = -382.99047654 energy(sigma->0) = -382.95651940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7412386E-02 (-0.4393024E-04) number of electron 183.9999989 magnetization augmentation part 6.1503429 magnetization Broyden mixing: rms(total) = 0.32747E-02 rms(broyden)= 0.32691E-02 rms(prec ) = 0.39958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 6.6461 3.0694 2.4137 1.5179 1.3508 1.3508 1.0241 1.0241 0.8435 0.8435 0.8466 0.8466 0.8012 0.4505 0.4505 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21702.50092670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.91482675 PAW double counting = 19055.43233122 -18911.00766042 entropy T*S EENTRO = 0.05106990 eigenvalues EBANDS = -2136.19374769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94695321 eV energy without entropy = -382.99802311 energy(sigma->0) = -382.96397651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3209552E-02 (-0.1878495E-04) number of electron 183.9999989 magnetization augmentation part 6.1502278 magnetization Broyden mixing: rms(total) = 0.18333E-02 rms(broyden)= 0.18225E-02 rms(prec ) = 0.23089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5773 7.2688 3.6367 2.3184 1.9142 1.9142 1.2304 1.0135 1.0135 1.0000 1.0000 0.8391 0.8391 0.7957 0.7957 0.4505 0.4505 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.02072333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90930860 PAW double counting = 19057.54828346 -18913.12373565 entropy T*S EENTRO = 0.05082853 eigenvalues EBANDS = -2135.67127811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95016276 eV energy without entropy = -383.00099129 energy(sigma->0) = -382.96710560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.3597419E-02 (-0.2656091E-04) number of electron 183.9999989 magnetization augmentation part 6.1503597 magnetization Broyden mixing: rms(total) = 0.13500E-02 rms(broyden)= 0.13461E-02 rms(prec ) = 0.16130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5970 7.5238 4.0760 2.4318 2.4318 1.3392 1.3392 0.9992 0.9992 1.1794 0.8290 0.8290 0.9912 0.9912 0.7760 0.7760 0.4506 0.4506 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.30450894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90048295 PAW double counting = 19059.96407566 -18915.53929012 entropy T*S EENTRO = 0.05093730 eigenvalues EBANDS = -2135.38261076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95376018 eV energy without entropy = -383.00469748 energy(sigma->0) = -382.97073928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8608604E-03 (-0.3475639E-05) number of electron 183.9999989 magnetization augmentation part 6.1502713 magnetization Broyden mixing: rms(total) = 0.96331E-03 rms(broyden)= 0.96310E-03 rms(prec ) = 0.11394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6047 7.7938 4.1612 2.5098 2.5098 1.4172 1.4172 1.0381 1.0381 1.1510 1.1510 0.8427 0.8427 0.9645 0.8164 0.8164 0.7851 0.4506 0.4506 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.42817556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90027161 PAW double counting = 19060.36853800 -18915.94369463 entropy T*S EENTRO = 0.05090432 eigenvalues EBANDS = -2135.25961852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95462104 eV energy without entropy = -383.00552536 energy(sigma->0) = -382.97158915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5285710E-03 (-0.2308470E-05) number of electron 183.9999989 magnetization augmentation part 6.1502159 magnetization Broyden mixing: rms(total) = 0.48316E-03 rms(broyden)= 0.47962E-03 rms(prec ) = 0.60628E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6285 7.9624 4.6679 2.5962 2.5962 1.5248 1.5248 1.1199 1.1199 1.0154 1.0154 1.1964 0.8406 0.8406 0.8303 0.8303 0.8269 0.8269 0.4506 0.4506 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.48069436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89965843 PAW double counting = 19059.28408744 -18914.85920724 entropy T*S EENTRO = 0.05090243 eigenvalues EBANDS = -2135.20705006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95514961 eV energy without entropy = -383.00605205 energy(sigma->0) = -382.97211709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3730864E-03 (-0.9561016E-06) number of electron 183.9999989 magnetization augmentation part 6.1501853 magnetization Broyden mixing: rms(total) = 0.47304E-03 rms(broyden)= 0.47208E-03 rms(prec ) = 0.55680E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6857 8.4257 5.2541 2.7177 2.7177 1.8185 1.8185 1.0475 1.0475 1.1073 1.1073 0.9785 0.9785 0.8440 0.8440 0.9344 0.9344 0.7952 0.7952 0.4506 0.4506 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.51643588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89965346 PAW double counting = 19059.04226454 -18914.61757771 entropy T*S EENTRO = 0.05088368 eigenvalues EBANDS = -2135.17146451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95552270 eV energy without entropy = -383.00640638 energy(sigma->0) = -382.97248392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2186797E-03 (-0.8950187E-06) number of electron 183.9999989 magnetization augmentation part 6.1501951 magnetization Broyden mixing: rms(total) = 0.27453E-03 rms(broyden)= 0.27428E-03 rms(prec ) = 0.32808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6899 8.4102 5.5417 2.9729 2.4713 1.9343 1.9343 1.1161 1.1161 1.1726 1.1726 0.9976 0.9976 1.0941 0.8454 0.8454 0.8548 0.8548 0.8061 0.8061 0.4506 0.4506 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.54751299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89945905 PAW double counting = 19058.66627626 -18914.24164001 entropy T*S EENTRO = 0.05089226 eigenvalues EBANDS = -2135.14036968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95574138 eV energy without entropy = -383.00663364 energy(sigma->0) = -382.97270546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9355588E-04 (-0.2849524E-06) number of electron 183.9999989 magnetization augmentation part 6.1502151 magnetization Broyden mixing: rms(total) = 0.12481E-03 rms(broyden)= 0.12397E-03 rms(prec ) = 0.16548E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7391 8.6060 5.8765 3.4705 2.5217 2.3951 1.7008 1.7008 1.0831 1.0831 1.0069 1.0069 1.1349 1.1349 0.8425 0.8425 1.0264 0.8417 0.8417 0.8242 0.8242 0.4506 0.4506 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.55839530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89950487 PAW double counting = 19058.65473043 -18914.23010604 entropy T*S EENTRO = 0.05089566 eigenvalues EBANDS = -2135.12961828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95583493 eV energy without entropy = -383.00673059 energy(sigma->0) = -382.97280015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.7028334E-04 (-0.2719434E-06) number of electron 183.9999989 magnetization augmentation part 6.1502215 magnetization Broyden mixing: rms(total) = 0.16909E-03 rms(broyden)= 0.16882E-03 rms(prec ) = 0.18916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7621 8.6676 6.2555 3.7688 2.5358 2.5358 1.8283 1.8283 1.1474 1.1474 1.0118 1.0118 1.1266 1.1266 1.1559 0.8447 0.8447 0.8747 0.8747 0.8750 0.7974 0.7974 0.4506 0.4506 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.57433640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89950941 PAW double counting = 19058.49742447 -18914.07278407 entropy T*S EENTRO = 0.05089346 eigenvalues EBANDS = -2135.11376581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95590522 eV energy without entropy = -383.00679868 energy(sigma->0) = -382.97286970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2097962E-04 (-0.9949058E-07) number of electron 183.9999989 magnetization augmentation part 6.1502138 magnetization Broyden mixing: rms(total) = 0.10788E-03 rms(broyden)= 0.10775E-03 rms(prec ) = 0.12012E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7708 8.6846 6.5190 4.1318 2.6261 2.6261 1.9873 1.4019 1.4019 1.2864 1.2864 1.0798 1.0798 1.0321 1.0321 0.8435 0.8435 0.9548 0.9548 0.8223 0.8223 0.8090 0.8090 0.4506 0.4506 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.58054072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89959357 PAW double counting = 19058.64678139 -18914.22213912 entropy T*S EENTRO = 0.05089106 eigenvalues EBANDS = -2135.10766612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95592620 eV energy without entropy = -383.00681726 energy(sigma->0) = -382.97288988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1106912E-04 (-0.5871952E-07) number of electron 183.9999989 magnetization augmentation part 6.1502071 magnetization Broyden mixing: rms(total) = 0.50409E-04 rms(broyden)= 0.50269E-04 rms(prec ) = 0.58838E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7933 8.7413 6.7808 4.3470 2.5870 2.5870 1.6729 1.6729 1.7117 1.7117 1.0854 1.0854 1.2268 1.2268 1.0229 1.0229 0.8435 0.8435 0.9591 0.9591 0.8447 0.8447 0.8073 0.8073 0.4506 0.4506 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.58373984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89961025 PAW double counting = 19058.66434097 -18914.23969324 entropy T*S EENTRO = 0.05089090 eigenvalues EBANDS = -2135.10450003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95593726 eV energy without entropy = -383.00682816 energy(sigma->0) = -382.97290090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7482557E-05 (-0.2750986E-07) number of electron 183.9999989 magnetization augmentation part 6.1502071 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15348.11544814 -Hartree energ DENC = -21703.58517763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.89953374 PAW double counting = 19058.62978452 -18914.20512474 entropy T*S EENTRO = 0.05089229 eigenvalues EBANDS = -2135.10300666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95594475 eV energy without entropy = -383.00683704 energy(sigma->0) = -382.97290884 -------------------------------------------------------------------------------------------------------- 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 -57.5576 2 -57.3968 3 -57.9470 4 -57.6458 5 -57.5096 6 -58.0467 7 -93.0345 8 -93.4993 9 -93.0131 10 -92.7734 11 -92.7208 12 -93.1956 13 -93.6075 14 -93.1398 15 -92.7914 16 -92.7585 17 -79.3373 18 -79.6693 19 -80.4099 20 -80.2241 21 -79.6593 22 -79.8728 23 -80.5353 24 -80.3124 25 -71.9630 26 -72.1511 27 -72.2433 28 -71.9133 29 -72.1303 30 -72.2747 31 -41.6738 32 -41.5800 33 -43.3835 34 -41.1932 35 -41.1501 36 -41.2546 37 -41.7446 38 -41.7795 39 -41.7134 40 -44.7339 41 -44.6714 42 -39.7080 43 -39.7060 44 -39.8339 45 -39.7935 46 -39.6662 47 -39.7687 48 -42.8750 49 -42.8945 50 -42.9552 51 -43.0347 52 -41.8116 53 -41.7477 54 -43.6470 55 -41.5176 56 -41.6423 57 -41.6824 58 -41.8356 59 -41.8650 60 -41.8149 61 -44.8520 62 -44.7533 63 -39.9181 64 -39.8427 65 -39.8172 66 -39.7939 67 -39.7199 68 -39.7719 69 -42.8823 70 -42.8836 71 -43.0030 72 -43.0194 E-fermi : -5.1525 XC(G=0): -1.0184 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0927 2.00000 2 -24.9859 2.00000 3 -24.5418 2.00000 4 -24.4293 2.00000 5 -24.2628 2.00000 6 -24.0294 2.00000 7 -23.7473 2.00000 8 -23.4964 2.00000 9 -20.6877 2.00000 10 -20.4881 2.00000 11 -20.3371 2.00000 12 -20.2984 2.00000 13 -19.5852 2.00000 14 -19.5340 2.00000 15 -17.3704 2.00000 16 -17.2046 2.00000 17 -16.9397 2.00000 18 -16.6746 2.00000 19 -16.5284 2.00000 20 -16.2491 2.00000 21 -13.7672 2.00000 22 -13.5724 2.00000 23 -13.4148 2.00000 24 -13.2105 2.00000 25 -12.8378 2.00000 26 -12.7411 2.00000 27 -12.5970 2.00000 28 -12.4925 2.00000 29 -12.3051 2.00000 30 -12.1277 2.00000 31 -11.7475 2.00000 32 -11.6051 2.00000 33 -11.4158 2.00000 34 -11.3038 2.00000 35 -11.2810 2.00000 36 -11.2412 2.00000 37 -10.5965 2.00000 38 -10.5313 2.00000 39 -10.2925 2.00000 40 -10.1637 2.00000 41 -10.1109 2.00000 42 -9.9055 2.00000 43 -9.8897 2.00000 44 -9.7633 2.00000 45 -9.7224 2.00000 46 -9.6923 2.00000 47 -9.6284 2.00000 48 -9.5333 2.00000 49 -9.4592 2.00000 50 -9.4292 2.00000 51 -9.3681 2.00000 52 -9.2726 2.00000 53 -9.1654 2.00000 54 -9.0713 2.00000 55 -9.0534 2.00000 56 -8.9051 2.00000 57 -8.8653 2.00000 58 -8.6882 2.00000 59 -8.6579 2.00000 60 -8.6144 2.00000 61 -8.5097 2.00000 62 -8.4637 2.00000 63 -8.1975 2.00000 64 -8.1654 2.00000 65 -8.1467 2.00000 66 -8.0392 2.00000 67 -7.9083 2.00000 68 -7.8976 2.00000 69 -7.8511 2.00000 70 -7.7662 2.00000 71 -7.5530 2.00000 72 -7.4883 2.00000 73 -7.4502 2.00000 74 -7.3353 2.00000 75 -7.2350 2.00000 76 -7.1297 2.00000 77 -7.0342 2.00000 78 -6.9994 2.00000 79 -6.9185 2.00000 80 -6.8537 2.00000 81 -6.8219 2.00000 82 -6.7327 2.00000 83 -6.6946 2.00000 84 -6.5258 2.00000 85 -6.1682 2.00000 86 -6.0503 2.00000 87 -5.9074 2.00000 88 -5.8527 2.00001 89 -5.3675 2.06256 90 -5.3556 2.05331 91 -5.3223 2.00313 92 -5.2821 1.88099 93 -0.8408 -0.00000 94 -0.7456 -0.00000 95 -0.3981 -0.00000 96 -0.2693 -0.00000 97 -0.1809 -0.00000 98 -0.1121 -0.00000 99 -0.0289 -0.00000 100 0.0223 -0.00000 101 0.1677 -0.00000 102 0.2518 0.00000 103 0.2741 0.00000 104 0.3459 0.00000 105 0.3867 0.00000 106 0.4213 0.00000 107 0.5243 0.00000 108 0.5668 0.00000 109 0.5925 0.00000 110 0.6264 0.00000 111 0.6792 0.00000 112 0.6811 0.00000 113 0.7048 0.00000 114 0.7217 0.00000 115 0.7612 0.00000 116 0.8034 0.00000 117 0.8137 0.00000 118 0.8364 0.00000 119 0.8566 0.00000 120 0.8824 0.00000 121 0.9125 0.00000 122 0.9337 0.00000 123 0.9744 0.00000 124 1.0657 0.00000 125 1.0791 0.00000 126 1.0910 0.00000 127 1.1161 0.00000 128 1.1424 0.00000 129 1.1494 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 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.009 -0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003 0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635 total augmentation occupancy for first ion, spin component: 1 7.240 -3.066 0.100 0.202 -0.039 0.015 0.031 -0.006 -3.066 1.326 -0.076 -0.159 0.038 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 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 4845.54241 4650.57272 5851.98753 724.90886 -473.09778 1226.11617 Hartree 6789.09055 6786.13191 8128.36540 628.01470 -401.55879 1178.46212 E(xc) -724.29867 -724.80165 -724.58489 0.27125 -0.30576 0.05839 Local -13623.37818-13426.12257-15950.81817 -1346.70156 852.80934 -2407.22739 n-local -65.38060 -62.52845 -64.11210 -0.91767 -0.20622 -2.24048 augment 10.84281 10.15595 10.05302 -0.30115 1.44029 0.00798 Kinetic 2749.41557 2743.91690 2727.45149 -4.07719 21.61948 6.74635 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.4033633 -9.9124512 -8.8949772 1.1972367 0.7005606 1.9231292 in kB -0.9619051 -1.7646116 -1.5834812 0.2131317 0.1247136 0.3423549 external PRESSURE = -1.4366660 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 ----------------------------------------------------------------------------------------------- 0.104E+03 -.309E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 -.489E-04 -.165E-04 0.242E-04 0.635E+02 0.184E+03 0.284E+02 -.632E+02 -.181E+03 -.281E+02 -.309E+00 -.304E+01 -.269E+00 0.173E-05 -.487E-04 -.137E-04 0.159E+03 0.112E+03 0.249E+02 -.157E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.251E+00 -.219E-04 0.202E-04 0.881E-05 -.141E+03 -.355E+02 -.105E+03 0.139E+03 0.358E+02 0.103E+03 0.287E+01 -.217E+00 0.250E+01 -.317E-05 -.280E-04 0.381E-05 0.443E+02 -.815E+02 -.115E+03 -.410E+02 0.812E+02 0.114E+03 -.320E+01 0.520E-01 0.103E+01 0.674E-04 0.498E-06 0.400E-04 0.493E+02 -.155E+03 -.629E+02 -.471E+02 0.154E+03 0.616E+02 -.219E+01 0.164E+01 0.123E+01 0.174E-04 -.957E-04 0.575E-04 0.908E+02 0.553E+02 -.507E+00 -.930E+02 -.571E+02 -.106E+01 0.213E+01 0.179E+01 0.157E+01 -.162E-04 -.308E-04 0.255E-05 0.122E+03 0.231E+02 -.215E+02 -.122E+03 -.260E+02 0.231E+02 0.156E+00 0.286E+01 -.165E+01 -.342E-04 -.293E-04 0.256E-04 -.987E+01 -.160E+03 0.262E+02 0.114E+02 0.162E+03 -.275E+02 -.158E+01 -.240E+01 0.132E+01 0.377E-04 0.263E-04 -.270E-04 -.311E+02 0.104E+03 0.781E+02 0.323E+02 -.105E+03 -.793E+02 -.114E+01 0.536E+00 0.116E+01 0.794E-04 -.464E-04 -.145E-04 0.274E+02 0.165E+03 -.817E+02 -.277E+02 -.167E+03 0.830E+02 0.279E+00 0.197E+01 -.130E+01 0.131E-03 -.109E-03 -.190E-03 -.585E+02 -.544E+02 -.419E+02 0.568E+02 0.577E+02 0.436E+02 0.189E+01 -.325E+01 -.156E+01 0.514E-04 -.506E-04 0.640E-05 -.471E+02 -.938E+02 -.551E+02 0.452E+02 0.934E+02 0.577E+02 0.197E+01 0.429E+00 -.265E+01 -.831E-05 -.843E-04 0.149E-04 -.221E+03 0.105E+03 0.517E+02 0.223E+03 -.107E+03 -.531E+02 -.193E+01 0.227E+01 0.146E+01 -.271E-04 -.110E-03 0.278E-04 0.442E+02 0.110E+03 0.930E+02 -.460E+02 -.110E+03 -.947E+02 0.175E+01 0.506E+00 0.167E+01 0.936E-04 0.219E-04 0.961E-04 0.609E+02 0.120E+03 -.106E+03 -.623E+02 -.120E+03 0.108E+03 0.149E+01 0.865E-01 -.190E+01 0.191E-03 -.547E-05 -.435E-04 -.761E+02 -.651E+02 0.263E+03 0.112E+03 0.625E+02 -.274E+03 -.360E+02 0.263E+01 0.104E+02 -.348E-05 -.384E-04 -.297E-04 0.893E+02 -.560E+02 -.104E+03 -.962E+02 0.531E+02 0.121E+03 0.681E+01 0.282E+01 -.177E+02 -.131E-04 -.816E-06 -.487E-04 0.720E+02 -.112E+03 0.243E+03 -.382E+02 0.103E+03 -.242E+03 -.338E+02 0.865E+01 -.172E+01 -.295E-04 -.923E-04 -.186E-04 0.241E+03 -.228E+03 -.518E+02 -.225E+03 0.261E+03 0.432E+02 -.159E+02 -.331E+02 0.861E+01 -.325E-04 -.794E-04 0.100E-03 -.490E+02 0.133E+02 0.304E+03 0.332E+02 -.419E+02 -.322E+03 0.158E+02 0.286E+02 0.184E+02 0.101E-03 -.494E-04 -.850E-04 -.229E+03 0.485E+02 -.820E+02 0.233E+03 -.473E+02 0.967E+02 -.466E+01 -.112E+01 -.147E+02 0.431E-04 -.167E-03 0.136E-05 -.930E+02 -.125E+03 0.254E+03 0.823E+02 0.919E+02 -.260E+03 0.107E+02 0.327E+02 0.557E+01 0.163E-04 -.118E-03 -.750E-04 -.316E+03 -.175E+03 -.272E+02 0.343E+03 0.161E+03 0.392E+01 -.264E+02 0.139E+02 0.233E+02 -.669E-04 -.150E-03 0.233E-04 0.144E+02 0.533E+02 -.123E+02 -.149E+02 -.545E+02 0.134E+02 0.363E+00 0.116E+01 -.113E+01 0.650E-04 -.278E-04 -.677E-04 0.106E+03 0.421E+02 -.208E+03 -.105E+03 -.573E+02 0.212E+03 -.102E+01 0.153E+02 -.328E+01 0.107E-04 0.102E-03 -.379E-04 0.551E+02 -.124E+03 0.920E+02 -.711E+02 0.125E+03 -.990E+02 0.155E+02 -.132E+01 0.692E+01 0.890E-04 0.300E-04 -.297E-04 -.566E+02 0.139E+03 0.138E+01 0.555E+02 -.139E+03 -.102E+01 0.113E+01 0.737E+00 -.401E+00 0.101E-03 -.579E-04 0.722E-04 -.797E+02 0.835E+02 -.217E+03 0.665E+02 -.888E+02 0.222E+03 0.133E+02 0.531E+01 -.573E+01 0.193E-04 -.285E-04 -.130E-03 -.790E+02 0.189E+03 0.104E+03 0.650E+02 -.190E+03 -.110E+03 0.139E+02 0.138E+01 0.613E+01 -.461E-05 0.136E-03 0.110E-03 0.454E+02 0.278E+02 -.719E+02 -.470E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.183E-04 0.138E-05 0.132E-04 0.106E+02 -.738E+02 -.428E+02 -.948E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.124E-04 -.203E-05 0.119E-04 0.468E+02 -.463E+02 0.777E+02 -.530E+02 0.497E+02 -.817E+02 0.614E+01 -.335E+01 0.395E+01 -.131E-04 -.232E-06 -.147E-04 0.281E+02 0.634E+02 -.495E+02 -.288E+02 -.657E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.211E-05 -.153E-04 -.556E-05 -.345E+02 0.603E+02 0.342E+02 0.392E+02 -.622E+02 -.361E+02 -.466E+01 0.190E+01 0.197E+01 0.496E-05 -.198E-04 -.174E-05 0.507E+02 0.584E+02 0.413E+02 -.546E+02 -.601E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.420E-05 -.120E-04 -.293E-05 0.729E+02 0.143E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.603E-06 0.153E-05 0.119E-05 0.578E+02 0.406E+02 -.475E+02 -.600E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.616E-05 0.905E-05 0.883E-05 0.413E+01 0.677E+02 0.278E+02 -.872E+00 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.579E-05 0.556E-05 -.184E-05 0.655E+02 -.601E+02 0.934E+02 -.701E+02 0.641E+02 -.991E+02 0.458E+01 -.400E+01 0.566E+01 -.503E-05 -.101E-04 -.117E-04 0.114E+03 0.213E+00 -.450E+02 -.122E+03 -.208E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.105E-04 -.107E-04 0.229E-04 -.849E+01 -.347E+02 0.499E+02 0.951E+01 0.355E+02 -.528E+02 -.104E+01 -.880E+00 0.287E+01 0.143E-04 0.944E-05 -.101E-04 0.114E+02 -.633E+02 -.279E+02 -.114E+02 0.657E+02 0.298E+02 0.645E-01 -.245E+01 -.189E+01 0.909E-05 0.177E-04 0.181E-05 -.610E+01 0.402E+02 -.955E+01 0.762E+01 -.421E+02 0.111E+02 -.153E+01 0.204E+01 -.164E+01 0.335E-04 -.224E-04 -.141E-05 -.282E+01 0.237E+02 0.596E+02 0.298E+01 -.246E+02 -.630E+02 -.240E+00 0.669E+00 0.309E+01 0.194E-04 -.992E-05 -.124E-04 0.285E+02 0.606E+02 -.211E+01 -.304E+02 -.627E+02 0.862E+00 0.194E+01 0.205E+01 0.126E+01 0.718E-05 -.321E-04 -.285E-04 -.133E+02 0.449E+02 -.339E+02 0.158E+02 -.463E+02 0.351E+02 -.247E+01 0.146E+01 -.123E+01 0.340E-04 -.200E-04 -.224E-04 0.880E+02 -.191E+02 -.268E+02 -.948E+02 0.214E+02 0.257E+02 0.676E+01 -.225E+01 0.114E+01 -.125E-03 0.537E-04 -.179E-04 -.171E+02 -.433E+02 -.801E+02 0.205E+02 0.475E+02 0.848E+02 -.340E+01 -.422E+01 -.474E+01 0.644E-04 0.966E-04 0.849E-04 -.375E+02 -.362E+02 0.688E+02 0.431E+02 0.382E+02 -.734E+02 -.556E+01 -.203E+01 0.424E+01 0.261E-04 0.816E-05 -.200E-04 0.131E+02 -.554E+02 -.601E+02 -.126E+02 0.587E+02 0.664E+02 -.109E+01 -.320E+01 -.642E+01 0.178E-04 0.116E-04 0.130E-04 -.228E+02 -.116E+02 -.866E+02 0.222E+02 0.116E+02 0.918E+02 0.617E+00 -.831E-01 -.523E+01 -.441E-05 -.245E-05 0.757E-05 -.965E+02 0.157E+02 -.769E+01 0.102E+03 -.175E+02 0.685E+01 -.493E+01 0.187E+01 0.858E+00 -.110E-04 -.101E-04 -.411E-05 -.391E+02 -.634E+02 0.766E+02 0.421E+02 0.702E+02 -.795E+02 -.303E+01 -.679E+01 0.292E+01 0.130E-04 0.250E-06 -.198E-04 0.117E+02 -.593E+01 -.859E+02 -.118E+02 0.495E+01 0.915E+02 0.403E+00 0.119E+01 -.531E+01 0.135E-04 0.155E-05 0.161E-04 0.257E+02 0.268E+02 -.227E+01 -.285E+02 -.312E+02 -.428E-01 0.290E+01 0.419E+01 0.237E+01 0.232E-04 -.603E-05 0.692E-05 0.377E+02 -.714E+02 -.109E+02 -.401E+02 0.762E+02 0.989E+01 0.243E+01 -.469E+01 0.105E+01 0.126E-04 0.679E-06 0.118E-04 0.103E+02 -.829E+02 0.141E+02 -.104E+02 0.879E+02 -.162E+02 0.172E+00 -.493E+01 0.213E+01 0.191E-05 -.341E-04 0.152E-04 0.313E+01 -.367E+02 -.737E+02 -.290E+01 0.373E+02 0.791E+02 -.227E+00 -.559E+00 -.532E+01 0.227E-05 -.196E-04 0.261E-04 0.610E+02 -.171E+02 -.197E+00 -.658E+02 0.148E+02 -.906E+00 0.474E+01 0.232E+01 0.110E+01 0.860E-05 -.183E-04 0.116E-04 -.367E+02 -.897E+02 0.872E+02 0.387E+02 0.960E+02 -.922E+02 -.204E+01 -.627E+01 0.504E+01 0.186E-05 -.209E-04 -.255E-04 -.385E+02 -.908E+02 -.711E+02 0.388E+02 0.968E+02 0.768E+02 -.337E+00 -.605E+01 -.569E+01 -.932E-05 -.216E-04 0.204E-04 -.492E+02 0.156E+02 0.521E+02 0.500E+02 -.158E+02 -.551E+02 -.725E+00 0.154E+00 0.298E+01 0.354E-05 -.113E-04 0.117E-04 -.738E+02 0.261E+02 -.192E+02 0.763E+02 -.269E+02 0.209E+02 -.244E+01 0.836E+00 -.171E+01 -.148E-04 -.162E-04 -.544E-05 0.354E+02 0.475E+02 0.141E+01 -.381E+02 -.489E+02 -.422E+00 0.263E+01 0.133E+01 -.984E+00 0.213E-04 0.254E-05 0.748E-05 0.467E+01 0.343E+01 0.549E+02 -.521E+01 -.166E+01 -.574E+02 0.545E+00 -.178E+01 0.248E+01 0.199E-04 -.609E-05 0.218E-04 0.309E+02 -.525E-01 -.323E+02 -.332E+02 0.208E+01 0.326E+02 0.232E+01 -.202E+01 -.214E+00 0.486E-04 -.166E-04 -.699E-05 0.159E+02 0.599E+02 -.261E+02 -.170E+02 -.628E+02 0.265E+02 0.110E+01 0.286E+01 -.403E+00 0.363E-04 0.180E-04 -.281E-04 -.310E+02 -.572E+02 -.568E+02 0.323E+02 0.641E+02 0.585E+02 -.131E+01 -.684E+01 -.169E+01 -.101E-04 -.729E-04 -.384E-04 -.779E+02 0.580E+02 -.458E+02 0.835E+02 -.621E+02 0.473E+02 -.565E+01 0.413E+01 -.150E+01 -.551E-04 0.431E-04 -.499E-04 -.719E+02 0.123E+02 0.653E+02 0.770E+02 -.108E+02 -.701E+02 -.517E+01 -.156E+01 0.477E+01 -.140E-04 0.237E-04 0.404E-04 -.365E+02 0.842E+02 -.328E+02 0.385E+02 -.896E+02 0.371E+02 -.195E+01 0.538E+01 -.434E+01 -.903E-05 0.548E-04 0.375E-05 ----------------------------------------------------------------------------------------------- 0.361E+02 -.569E+02 -.318E+02 0.242E-12 0.327E-12 -.178E-12 -.360E+02 0.569E+02 0.319E+02 0.925E-03 -.118E-02 -.168E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.62620 10.51635 5.03116 0.002427 -0.001730 -0.000082 8.18526 7.91281 4.29828 -0.001966 -0.002348 0.002453 4.27903 9.09185 3.54998 -0.000596 0.000772 -0.001707 19.19207 12.80446 7.15793 0.235983 0.088005 0.009881 16.37625 11.67961 7.24571 0.092586 -0.194229 0.281508 17.68191 15.54200 7.15691 0.006575 -0.007526 -0.003095 8.24471 9.77661 4.40412 -0.002744 0.003615 0.002044 5.22587 10.68596 3.81596 0.007080 -0.000963 0.004727 10.98796 10.76063 5.54327 -0.060722 0.042104 -0.023253 13.62187 9.44390 5.52748 0.053048 0.262326 -0.085740 11.41512 8.41949 7.41656 -0.044490 -0.096493 0.011154 18.03230 11.53207 6.45146 0.179043 0.061075 0.129642 19.11049 14.53312 6.48612 0.022926 0.054784 -0.019696 18.90368 8.46860 6.38716 0.036700 -0.068008 -0.012222 16.96101 6.43876 5.33084 -0.055832 0.067175 0.002004 16.80229 7.36051 8.25264 0.075349 -0.012746 0.114611 8.62185 10.43865 2.93693 -0.002993 -0.013848 -0.009412 9.44282 10.18374 5.46774 -0.025986 0.014189 0.003473 5.96071 11.20419 2.40212 0.002311 0.010261 0.001256 4.16490 11.90765 4.21983 -0.001411 -0.000772 0.006357 17.91423 11.69144 4.80507 -0.040534 0.029438 0.099407 18.58750 10.02629 6.80292 0.068037 0.018762 -0.006152 18.98040 14.31684 4.82880 0.014661 -0.007765 -0.001549 20.53768 15.36100 6.72102 0.012299 0.024375 -0.006831 12.01823 9.49836 6.17405 -0.092423 -0.059179 -0.040529 10.54401 9.17407 8.69387 -0.013433 -0.006501 0.025852 14.18609 11.08468 5.54470 -0.466177 -0.082887 -0.053240 17.54407 7.42791 6.65877 -0.006181 -0.016380 -0.035421 17.86228 7.73564 9.55694 0.015427 0.004738 -0.005080 18.00726 5.18685 4.76842 -0.011562 -0.011161 -0.003890 6.27787 9.94397 5.90823 -0.001255 0.002001 -0.001921 6.86150 11.53305 5.39366 0.002270 -0.000862 -0.004286 7.85614 10.84066 2.47547 -0.001464 0.000617 -0.004708 8.03049 7.45336 5.28591 -0.003569 -0.006608 0.003679 9.13671 7.53222 3.89690 0.000842 -0.004941 0.000127 7.38194 7.57094 3.62791 -0.001367 0.002199 -0.000174 3.48362 9.21565 2.79905 -0.000866 0.003151 -0.000486 3.81293 8.73685 4.48280 -0.000872 0.005098 -0.002383 4.95119 8.29579 3.19565 -0.003677 -0.004119 -0.000197 5.40521 11.66471 1.75355 -0.005527 0.002595 -0.000644 3.31339 11.66136 4.61113 -0.003467 -0.009888 0.004189 11.47850 11.16007 4.19707 -0.017008 -0.010513 -0.021526 10.95453 11.93665 6.46003 0.007544 0.003302 0.009478 14.38390 8.43796 6.33850 -0.012643 0.083726 -0.066511 13.72759 9.11242 4.09138 -0.085269 -0.265270 -0.253256 10.47560 7.43593 6.80680 -0.015084 -0.021089 0.015903 12.60319 7.73409 7.99843 0.003208 0.003779 0.000964 9.59704 9.50401 8.52737 -0.035845 0.011577 -0.001355 11.02467 9.78199 9.35175 0.005754 0.026447 0.033281 14.97216 11.35550 4.96126 0.045520 -0.043413 -0.401007 14.34453 11.52147 6.44995 -0.540525 0.056941 -0.105312 19.05518 12.82991 8.25252 0.017460 -0.011737 -0.015276 20.20832 12.42709 6.97239 0.216161 0.061345 0.017136 18.29288 12.53371 4.47043 -0.047467 -0.022928 0.006151 16.31341 11.45626 8.31439 0.316489 0.215762 0.269602 15.80612 10.87774 6.77869 0.105494 -0.197081 0.057171 15.87550 12.63122 7.02688 0.038911 0.100394 0.078285 17.65877 16.55085 6.71612 0.005510 -0.008931 -0.000476 17.74311 15.65263 8.25110 0.001649 0.001666 -0.002035 16.71943 15.05951 6.92934 -0.000619 0.002567 -0.000124 19.22044 15.06548 4.25988 -0.003469 -0.006235 -0.002772 20.54801 16.06151 7.39052 0.001247 0.009580 -0.000415 19.25043 8.37072 4.93531 -0.003156 -0.000617 0.007604 20.08015 8.06502 7.20868 0.010650 -0.004966 0.005826 15.70532 5.80395 5.82405 0.007416 -0.008961 -0.000223 16.71254 7.30017 4.13907 0.003963 -0.012024 0.009699 15.69127 8.34911 8.35640 0.002808 0.006540 0.028647 16.28776 5.97205 8.43253 -0.003897 -0.002557 -0.013022 18.05767 8.70782 9.78520 -0.012731 -0.034561 -0.013301 18.67268 7.15381 9.75782 -0.019912 0.013240 -0.005839 18.74650 5.41091 4.10745 0.018786 -0.000838 -0.022397 18.29406 4.43390 5.38878 0.010605 -0.033472 0.005433 ----------------------------------------------------------------------------------- total drift: 0.056956 -0.031979 0.022267 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9559447472 eV energy without entropy= -383.0068370378 energy(sigma->0) = -382.97290884 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.673 1.503 0.013 2.190 5 0.677 1.530 0.018 2.226 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.906 10 0.682 0.994 0.240 1.916 11 0.680 0.985 0.238 1.903 12 0.667 0.975 0.346 1.988 13 0.672 0.960 0.318 1.951 14 0.674 0.967 0.276 1.917 15 0.679 0.981 0.237 1.897 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.946 0.010 4.200 22 1.234 2.980 0.005 4.219 23 1.241 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.203 0.006 3.183 26 0.963 2.238 0.014 3.215 27 0.975 2.228 0.015 3.218 28 0.975 2.196 0.006 3.177 29 0.961 2.239 0.014 3.214 30 0.964 2.235 0.014 3.213 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 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.153 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.161 0.004 0.000 0.166 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.165 56 0.164 0.003 0.000 0.167 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.13 55.85 3.05 92.04 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 721.667 User time (sec): 642.188 System time (sec): 79.479 Elapsed time (sec): 723.739 Maximum memory used (kb): 1304752. Average memory used (kb): N/A Minor page faults: 386850 Major page faults: 0 Voluntary context switches: 13649