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 02:57:01 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.354 0.435 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.420 0.557 0.410- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.210 0.377 0.518- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.590 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.651 0.355 0.315- 67 1.49 68 1.49 29 1.72 28 1.75 17 0.348 0.577 0.601- 33 0.98 7 1.66 18 0.280 0.519 0.518- 9 1.64 7 1.65 19 0.433 0.592 0.509- 40 0.97 8 1.68 20 0.433 0.609 0.327- 41 0.98 8 1.66 21 0.539 0.619 0.381- 54 0.99 12 1.67 22 0.590 0.519 0.319- 12 1.64 14 1.64 23 0.572 0.749 0.374- 61 0.97 13 1.68 24 0.655 0.784 0.316- 62 0.97 13 1.66 25 0.210 0.445 0.593- 9 1.75 10 1.76 11 1.76 26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72 27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73 28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76 29 0.692 0.401 0.263- 69 1.02 70 1.02 16 1.72 30 0.529 0.281 0.226- 71 1.02 72 1.02 15 1.72 31 0.348 0.511 0.362- 1 1.10 32 0.343 0.595 0.397- 1 1.10 33 0.378 0.595 0.591- 17 0.98 34 0.345 0.396 0.510- 2 1.10 35 0.338 0.421 0.623- 2 1.10 36 0.390 0.434 0.569- 2 1.10 37 0.487 0.487 0.392- 3 1.10 38 0.441 0.453 0.332- 3 1.10 39 0.445 0.442 0.450- 3 1.10 40 0.463 0.607 0.515- 19 0.97 41 0.465 0.612 0.316- 20 0.98 42 0.228 0.567 0.639- 9 1.49 43 0.200 0.551 0.487- 9 1.49 44 0.181 0.363 0.715- 10 1.49 45 0.219 0.466 0.767- 10 1.49 46 0.254 0.340 0.524- 11 1.49 47 0.173 0.332 0.545- 11 1.49 48 0.231 0.413 0.372- 26 1.02 49 0.176 0.422 0.385- 26 1.02 50 0.136 0.525 0.736- 27 1.02 51 0.109 0.462 0.687- 27 1.02 52 0.666 0.628 0.368- 4 1.10 53 0.632 0.647 0.275- 4 1.11 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.574 0.516 0.522- 5 1.10 57 0.601 0.592 0.551- 5 1.10 58 0.640 0.804 0.521- 6 1.10 59 0.681 0.740 0.512- 6 1.10 60 0.626 0.721 0.550- 6 1.10 61 0.562 0.795 0.371- 23 0.97 62 0.673 0.819 0.341- 24 0.97 63 0.536 0.457 0.218- 14 1.49 64 0.613 0.475 0.169- 14 1.49 65 0.573 0.273 0.374- 15 1.49 66 0.516 0.362 0.356- 15 1.49 67 0.660 0.361 0.412- 16 1.49 68 0.655 0.284 0.286- 16 1.49 69 0.705 0.442 0.294- 29 1.02 70 0.695 0.404 0.196- 29 1.02 71 0.507 0.304 0.185- 30 1.02 72 0.546 0.246 0.192- 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) 0.358190820 0.546613390 0.413967170 0.353654000 0.434807860 0.559463780 0.451041670 0.477154630 0.395113610 0.632650170 0.645997160 0.348996710 0.600575260 0.551635800 0.501307470 0.645219040 0.751508780 0.502665660 0.334755550 0.520108950 0.524691170 0.419872910 0.557423130 0.409703260 0.229357090 0.522893530 0.558900660 0.187342240 0.436446080 0.700595600 0.210302190 0.376995960 0.518026430 0.589528350 0.583479250 0.386347620 0.627015940 0.734477360 0.385503700 0.584006520 0.458623590 0.246256510 0.552916000 0.324170820 0.312654610 0.651067290 0.355248150 0.314586730 0.347934970 0.576868360 0.600679200 0.279810500 0.518646120 0.517521850 0.432794890 0.592067240 0.508776590 0.433062370 0.608905830 0.326861760 0.539194110 0.618836850 0.380561540 0.590390910 0.518922440 0.319286490 0.572179780 0.749296190 0.374023680 0.654767360 0.783850750 0.315595530 0.209758620 0.444734370 0.593075620 0.204236540 0.398137870 0.407561650 0.136918550 0.475541120 0.720748580 0.596583620 0.380580430 0.289230340 0.692154000 0.401443400 0.263420680 0.529007360 0.281150370 0.225819230 0.348142790 0.510817530 0.361729930 0.342538010 0.594935490 0.396955300 0.377876590 0.595126320 0.591211300 0.344972230 0.396229260 0.510074680 0.337932260 0.420919760 0.623141540 0.389992970 0.433568120 0.569440940 0.487159580 0.486609640 0.392112750 0.441480690 0.452806860 0.332125270 0.444832550 0.441643770 0.449674300 0.463461370 0.607157060 0.514975950 0.465036930 0.612118730 0.315523850 0.227723830 0.567049370 0.639178860 0.200487740 0.550953420 0.487241900 0.180642020 0.363385230 0.714844430 0.218883120 0.465606350 0.766610760 0.253559860 0.340436600 0.523871460 0.172693630 0.332451850 0.544702380 0.231234840 0.412843370 0.371593150 0.176249510 0.421628470 0.385494950 0.136109520 0.525136800 0.735762070 0.108860430 0.461694400 0.687346580 0.666057810 0.627599280 0.367686250 0.631878730 0.646806970 0.275339140 0.541262570 0.667902530 0.375877730 0.632687340 0.525050970 0.504144480 0.574464580 0.516111740 0.521636560 0.601460250 0.592202420 0.550847460 0.639963840 0.804287220 0.520841620 0.680810070 0.740091340 0.512029480 0.626222110 0.720950860 0.550391130 0.561804210 0.795184860 0.371055710 0.672732690 0.819499380 0.340620420 0.536350810 0.456646650 0.217559350 0.613181120 0.474735210 0.168672960 0.572850420 0.273431450 0.373937110 0.516107770 0.361975790 0.356116670 0.660335820 0.361355090 0.412085020 0.654917130 0.283827260 0.286467310 0.705413860 0.442263600 0.293717170 0.695088020 0.404375830 0.196076700 0.506769190 0.304307720 0.184976060 0.546404920 0.245645890 0.191917560 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) 0.35819082 0.54661339 0.41396717 0.35365400 0.43480786 0.55946378 0.45104167 0.47715463 0.39511361 0.63265017 0.64599716 0.34899671 0.60057526 0.55163580 0.50130747 0.64521904 0.75150878 0.50266566 0.33475555 0.52010895 0.52469117 0.41987291 0.55742313 0.40970326 0.22935709 0.52289353 0.55890066 0.18734224 0.43644608 0.70059560 0.21030219 0.37699596 0.51802643 0.58952835 0.58347925 0.38634762 0.62701594 0.73447736 0.38550370 0.58400652 0.45862359 0.24625651 0.55291600 0.32417082 0.31265461 0.65106729 0.35524815 0.31458673 0.34793497 0.57686836 0.60067920 0.27981050 0.51864612 0.51752185 0.43279489 0.59206724 0.50877659 0.43306237 0.60890583 0.32686176 0.53919411 0.61883685 0.38056154 0.59039091 0.51892244 0.31928649 0.57217978 0.74929619 0.37402368 0.65476736 0.78385075 0.31559553 0.20975862 0.44473437 0.59307562 0.20423654 0.39813787 0.40756165 0.13691855 0.47554112 0.72074858 0.59658362 0.38058043 0.28923034 0.69215400 0.40144340 0.26342068 0.52900736 0.28115037 0.22581923 0.34814279 0.51081753 0.36172993 0.34253801 0.59493549 0.39695530 0.37787659 0.59512632 0.59121130 0.34497223 0.39622926 0.51007468 0.33793226 0.42091976 0.62314154 0.38999297 0.43356812 0.56944094 0.48715958 0.48660964 0.39211275 0.44148069 0.45280686 0.33212527 0.44483255 0.44164377 0.44967430 0.46346137 0.60715706 0.51497595 0.46503693 0.61211873 0.31552385 0.22772383 0.56704937 0.63917886 0.20048774 0.55095342 0.48724190 0.18064202 0.36338523 0.71484443 0.21888312 0.46560635 0.76661076 0.25355986 0.34043660 0.52387146 0.17269363 0.33245185 0.54470238 0.23123484 0.41284337 0.37159315 0.17624951 0.42162847 0.38549495 0.13610952 0.52513680 0.73576207 0.10886043 0.46169440 0.68734658 0.66605781 0.62759928 0.36768625 0.63187873 0.64680697 0.27533914 0.54126257 0.66790253 0.37587773 0.63268734 0.52505097 0.50414448 0.57446458 0.51611174 0.52163656 0.60146025 0.59220242 0.55084746 0.63996384 0.80428722 0.52084162 0.68081007 0.74009134 0.51202948 0.62622211 0.72095086 0.55039113 0.56180421 0.79518486 0.37105571 0.67273269 0.81949938 0.34062042 0.53635081 0.45664665 0.21755935 0.61318112 0.47473521 0.16867296 0.57285042 0.27343145 0.37393711 0.51610777 0.36197579 0.35611667 0.66033582 0.36135509 0.41208502 0.65491713 0.28382726 0.28646731 0.70541386 0.44226360 0.29371717 0.69508802 0.40437583 0.19607670 0.50676919 0.30430772 0.18497606 0.54640492 0.24564589 0.19191756 position of ions in cartesian coordinates (Angst): 10.74572460 10.93226780 6.20950755 10.60962000 8.69615720 8.39195670 13.53125010 9.54309260 5.92670415 18.97950510 12.91994320 5.23495065 18.01725780 11.03271600 7.51961205 19.35657120 15.03017560 7.53998490 10.04266650 10.40217900 7.87036755 12.59618730 11.14846260 6.14554890 6.88071270 10.45787060 8.38350990 5.62026720 8.72892160 10.50893400 6.30906570 7.53991920 7.77039645 17.68585050 11.66958500 5.79521430 18.81047820 14.68954720 5.78255550 17.52019560 9.17247180 3.69384765 16.58748000 6.48341640 4.68981915 19.53201870 7.10496300 4.71880095 10.43804910 11.53736720 9.01018800 8.39431500 10.37292240 7.76282775 12.98384670 11.84134480 7.63164885 12.99187110 12.17811660 4.90292640 16.17582330 12.37673700 5.70842310 17.71172730 10.37844880 4.78929735 17.16539340 14.98592380 5.61035520 19.64302080 15.67701500 4.73393295 6.29275860 8.89468740 8.89613430 6.12709620 7.96275740 6.11342475 4.10755650 9.51082240 10.81122870 17.89750860 7.61160860 4.33845510 20.76462000 8.02886800 3.95131020 15.87022080 5.62300740 3.38728845 10.44428370 10.21635060 5.42594895 10.27614030 11.89870980 5.95432950 11.33629770 11.90252640 8.86816950 10.34916690 7.92458520 7.65112020 10.13796780 8.41839520 9.34712310 11.69978910 8.67136240 8.54161410 14.61478740 9.73219280 5.88169125 13.24442070 9.05613720 4.98187905 13.34497650 8.83287540 6.74511450 13.90384110 12.14314120 7.72463925 13.95110790 12.24237460 4.73285775 6.83171490 11.34098740 9.58768290 6.01463220 11.01906840 7.30862850 5.41926060 7.26770460 10.72266645 6.56649360 9.31212700 11.49916140 7.60679580 6.80873200 7.85807190 5.18080890 6.64903700 8.17053570 6.93704520 8.25686740 5.57389725 5.28748530 8.43256940 5.78242425 4.08328560 10.50273600 11.03643105 3.26581290 9.23388800 10.31019870 19.98173430 12.55198560 5.51529375 18.95636190 12.93613940 4.13008710 16.23787710 13.35805060 5.63816595 18.98062020 10.50101940 7.56216720 17.23393740 10.32223480 7.82454840 18.04380750 11.84404840 8.26271190 19.19891520 16.08574440 7.81262430 20.42430210 14.80182680 7.68044220 18.78666330 14.41901720 8.25586695 16.85412630 15.90369720 5.56583565 20.18198070 16.38998760 5.10930630 16.09052430 9.13293300 3.26339025 18.39543360 9.49470420 2.53009440 17.18551260 5.46862900 5.60905665 15.48323310 7.23951580 5.34175005 19.81007460 7.22710180 6.18127530 19.64751390 5.67654520 4.29700965 21.16241580 8.84527200 4.40575755 20.85264060 8.08751660 2.94115050 15.20307570 6.08615440 2.77464090 16.39214760 4.91291780 2.87876340 -------------------------------------------------------------------------------------------------------- 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 1508477. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7999. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2402 Maximum index for augmentation-charges 4246 (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 : 322 total energy-change (2. order) : 0.1509386E+04 (-0.4351415E+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 = 15402.39593612 -Hartree energ DENC = -20921.01410799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77791600 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00163944 eigenvalues EBANDS = -1041.62229198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.38576488 eV energy without entropy = 1509.38740433 energy(sigma->0) = 1509.38631136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256507E+04 (-0.1178754E+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 = 15402.39593612 -Hartree energ DENC = -20921.01410799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77791600 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03931956 eigenvalues EBANDS = -2298.17011535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.87890051 eV energy without entropy = 252.83958096 energy(sigma->0) = 252.86579399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080444E+03 (-0.6041943E+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 = 15402.39593612 -Hartree energ DENC = -20921.01410799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77791600 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01880389 eigenvalues EBANDS = -2906.19398578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.16548558 eV energy without entropy = -355.18428948 energy(sigma->0) = -355.17175355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7809398E+02 (-0.7776973E+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 = 15402.39593612 -Hartree energ DENC = -20921.01410799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77791600 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03377790 eigenvalues EBANDS = -2984.30293861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25946440 eV energy without entropy = -433.29324230 energy(sigma->0) = -433.27072370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1841209E+01 (-0.1838188E+01) number of electron 184.0000023 magnetization augmentation part 8.2887237 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -20921.01410799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.77791600 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03423072 eigenvalues EBANDS = -2986.14460062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10067359 eV energy without entropy = -435.13490431 energy(sigma->0) = -435.11208383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4590208E+02 (-0.1491223E+02) number of electron 184.0000019 magnetization augmentation part 6.4034733 magnetization Broyden mixing: rms(total) = 0.20818E+01 rms(broyden)= 0.20811E+01 rms(prec ) = 0.21194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21347.35458211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.10449030 PAW double counting = 10126.40787701 -9980.91553409 entropy T*S EENTRO = 0.04364428 eigenvalues EBANDS = -2534.12213399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19859688 eV energy without entropy = -389.24224116 energy(sigma->0) = -389.21314497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3450173E+01 (-0.1260232E+01) number of electron 184.0000020 magnetization augmentation part 6.1081875 magnetization Broyden mixing: rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21487.55187542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30924428 PAW double counting = 15043.46003426 -14898.69806921 entropy T*S EENTRO = 0.05321961 eigenvalues EBANDS = -2397.95861940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74842417 eV energy without entropy = -385.80164378 energy(sigma->0) = -385.76616404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1402183E+01 (-0.3254189E+00) number of electron 184.0000019 magnetization augmentation part 6.2036212 magnetization Broyden mixing: rms(total) = 0.43168E+00 rms(broyden)= 0.43161E+00 rms(prec ) = 0.45024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 2.2560 1.0702 1.0702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21557.50073019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25119587 PAW double counting = 17241.70907781 -17097.16493104 entropy T*S EENTRO = 0.01948227 eigenvalues EBANDS = -2330.29797809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.34624165 eV energy without entropy = -384.36572392 energy(sigma->0) = -384.35273574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5725430E+00 (-0.6861473E-01) number of electron 184.0000019 magnetization augmentation part 6.1760635 magnetization Broyden mixing: rms(total) = 0.97500E-01 rms(broyden)= 0.97415E-01 rms(prec ) = 0.11717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 2.2882 1.0106 1.0106 1.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21638.23109008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40901365 PAW double counting = 18911.28649800 -18767.04419399 entropy T*S EENTRO = 0.02834083 eigenvalues EBANDS = -2252.85990873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77369862 eV energy without entropy = -383.80203945 energy(sigma->0) = -383.78314556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5259202E-01 (-0.1928446E-01) number of electron 184.0000020 magnetization augmentation part 6.1642608 magnetization Broyden mixing: rms(total) = 0.90778E-01 rms(broyden)= 0.90579E-01 rms(prec ) = 0.10630E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2083 2.2861 1.2473 0.9669 0.9669 0.5740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21660.11272304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02506711 PAW double counting = 19003.89316218 -18859.61487639 entropy T*S EENTRO = 0.02897981 eigenvalues EBANDS = -2231.57835798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72110660 eV energy without entropy = -383.75008642 energy(sigma->0) = -383.73076654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1627642E-01 (-0.1343203E-01) number of electron 184.0000019 magnetization augmentation part 6.1620672 magnetization Broyden mixing: rms(total) = 0.61888E-01 rms(broyden)= 0.61681E-01 rms(prec ) = 0.77560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 2.1463 1.7645 1.1216 1.1216 0.8915 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21666.83114705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15144910 PAW double counting = 19006.90133599 -18862.59671252 entropy T*S EENTRO = 0.02873212 eigenvalues EBANDS = -2224.99612954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70483019 eV energy without entropy = -383.73356231 energy(sigma->0) = -383.71440756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2565652E-01 (-0.2019491E-02) number of electron 184.0000019 magnetization augmentation part 6.1643128 magnetization Broyden mixing: rms(total) = 0.35846E-01 rms(broyden)= 0.35835E-01 rms(prec ) = 0.50467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 2.5632 2.5632 1.0778 1.0778 0.8740 0.8740 0.4520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21685.58731654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46150967 PAW double counting = 18984.24226157 -18839.86406930 entropy T*S EENTRO = 0.02778413 eigenvalues EBANDS = -2206.59698491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67917366 eV energy without entropy = -383.70695780 energy(sigma->0) = -383.68843504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1486134E-01 (-0.2693763E-02) number of electron 184.0000020 magnetization augmentation part 6.1607055 magnetization Broyden mixing: rms(total) = 0.22188E-01 rms(broyden)= 0.22099E-01 rms(prec ) = 0.31985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 2.6853 2.6853 1.1198 1.1198 1.0452 1.0452 0.7717 0.4656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21707.79754207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85519698 PAW double counting = 18969.14760303 -18824.72116716 entropy T*S EENTRO = 0.02707031 eigenvalues EBANDS = -2184.81311513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66431232 eV energy without entropy = -383.69138263 energy(sigma->0) = -383.67333576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7928817E-02 (-0.1895165E-02) number of electron 184.0000019 magnetization augmentation part 6.1554646 magnetization Broyden mixing: rms(total) = 0.17365E-01 rms(broyden)= 0.17323E-01 rms(prec ) = 0.23637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 3.2664 2.5150 1.2466 1.2466 1.0200 1.0200 0.9325 0.7843 0.4685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21720.79186610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01856105 PAW double counting = 18947.81080627 -18803.38094085 entropy T*S EENTRO = 0.02918858 eigenvalues EBANDS = -2171.99563180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67224114 eV energy without entropy = -383.70142971 energy(sigma->0) = -383.68197066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7050041E-02 (-0.4825347E-03) number of electron 184.0000020 magnetization augmentation part 6.1566943 magnetization Broyden mixing: rms(total) = 0.11272E-01 rms(broyden)= 0.11258E-01 rms(prec ) = 0.16033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4515 3.6020 2.4111 1.9813 1.0472 1.0472 1.1486 1.1486 0.9426 0.7167 0.4700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21728.44279325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08078132 PAW double counting = 18932.37944595 -18787.93561065 entropy T*S EENTRO = 0.02841666 eigenvalues EBANDS = -2164.42717293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67929118 eV energy without entropy = -383.70770784 energy(sigma->0) = -383.68876340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1258978E-01 (-0.3008439E-03) number of electron 184.0000020 magnetization augmentation part 6.1564496 magnetization Broyden mixing: rms(total) = 0.63432E-02 rms(broyden)= 0.63387E-02 rms(prec ) = 0.95287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5477 4.7004 2.4661 2.4661 1.0711 1.0711 1.0817 1.0817 0.9368 0.9368 0.7433 0.4696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21736.36239170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14287938 PAW double counting = 18928.88688494 -18784.44355112 entropy T*S EENTRO = 0.02772825 eigenvalues EBANDS = -2156.58107241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69188095 eV energy without entropy = -383.71960920 energy(sigma->0) = -383.70112370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8695839E-02 (-0.1798276E-03) number of electron 184.0000020 magnetization augmentation part 6.1567487 magnetization Broyden mixing: rms(total) = 0.47079E-02 rms(broyden)= 0.47056E-02 rms(prec ) = 0.64639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6271 5.5695 2.6952 2.4156 1.3240 1.1073 1.1073 1.1211 1.1211 0.9283 0.9283 0.7381 0.4696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21741.38764996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15904681 PAW double counting = 18921.51091494 -18777.06274299 entropy T*S EENTRO = 0.02695713 eigenvalues EBANDS = -2151.58474444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70057679 eV energy without entropy = -383.72753392 energy(sigma->0) = -383.70956250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.8279884E-02 (-0.9659163E-04) number of electron 184.0000020 magnetization augmentation part 6.1568162 magnetization Broyden mixing: rms(total) = 0.37304E-02 rms(broyden)= 0.37277E-02 rms(prec ) = 0.48130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6338 5.9546 2.9290 2.4009 1.0597 1.0597 1.2745 1.2745 1.2088 0.9838 0.9838 0.4696 0.9030 0.7379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21743.40826581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15241970 PAW double counting = 18923.73934500 -18779.28883417 entropy T*S EENTRO = 0.02648377 eigenvalues EBANDS = -2149.56764689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70885668 eV energy without entropy = -383.73534045 energy(sigma->0) = -383.71768460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4719767E-02 (-0.2461528E-04) number of electron 184.0000020 magnetization augmentation part 6.1562073 magnetization Broyden mixing: rms(total) = 0.23059E-02 rms(broyden)= 0.23046E-02 rms(prec ) = 0.32611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6852 6.6100 3.0861 2.3742 1.7549 1.1330 1.1330 1.2710 1.2710 0.4696 1.0135 1.0135 0.7378 0.8626 0.8626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.14947280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14974806 PAW double counting = 18927.90866705 -18783.45897666 entropy T*S EENTRO = 0.02618446 eigenvalues EBANDS = -2148.82736827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71357644 eV energy without entropy = -383.73976090 energy(sigma->0) = -383.72230460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4160313E-02 (-0.2334117E-04) number of electron 184.0000020 magnetization augmentation part 6.1563450 magnetization Broyden mixing: rms(total) = 0.15410E-02 rms(broyden)= 0.15402E-02 rms(prec ) = 0.22537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7872 7.4433 3.7951 2.4415 2.4415 1.0363 1.0363 1.2320 1.2320 1.1220 1.0264 1.0264 0.4696 0.8850 0.8850 0.7353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.68228848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14323787 PAW double counting = 18930.68612348 -18786.23482259 entropy T*S EENTRO = 0.02594616 eigenvalues EBANDS = -2148.29357491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71773676 eV energy without entropy = -383.74368291 energy(sigma->0) = -383.72638548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.3501548E-02 (-0.2431395E-04) number of electron 184.0000020 magnetization augmentation part 6.1563225 magnetization Broyden mixing: rms(total) = 0.10107E-02 rms(broyden)= 0.10100E-02 rms(prec ) = 0.14093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7959 7.6645 4.0171 2.4984 2.4984 1.0862 1.0862 1.3077 1.3077 0.4696 1.2402 1.0202 1.0202 0.7344 0.9098 0.9367 0.9367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.96072551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13638029 PAW double counting = 18933.18316998 -18788.73118047 entropy T*S EENTRO = 0.02572094 eigenvalues EBANDS = -2148.01224524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72123831 eV energy without entropy = -383.74695924 energy(sigma->0) = -383.72981195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9374023E-03 (-0.1074325E-04) number of electron 184.0000020 magnetization augmentation part 6.1560851 magnetization Broyden mixing: rms(total) = 0.10326E-02 rms(broyden)= 0.10317E-02 rms(prec ) = 0.12667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7275 7.6425 4.1226 2.5255 2.5255 1.0746 1.0746 1.3141 1.3141 1.3246 1.0357 1.0357 0.4696 0.8810 0.8810 0.8296 0.7214 0.5954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21745.00322836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13619792 PAW double counting = 18932.12654561 -18787.67476739 entropy T*S EENTRO = 0.02564337 eigenvalues EBANDS = -2147.97020857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72217571 eV energy without entropy = -383.74781907 energy(sigma->0) = -383.73072350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3412222E-03 (-0.7911552E-06) number of electron 184.0000020 magnetization augmentation part 6.1561059 magnetization Broyden mixing: rms(total) = 0.75355E-03 rms(broyden)= 0.75346E-03 rms(prec ) = 0.96928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8169 8.0933 4.5786 2.6127 2.6127 1.8254 1.0789 1.0789 1.1869 1.1869 1.2747 1.2747 0.4696 1.0080 1.0080 0.7360 0.8738 0.9030 0.9030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.96867623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13521699 PAW double counting = 18931.34570089 -18786.89393849 entropy T*S EENTRO = 0.02561342 eigenvalues EBANDS = -2148.00407521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72251693 eV energy without entropy = -383.74813035 energy(sigma->0) = -383.73105474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.5164788E-03 (-0.4559263E-05) number of electron 184.0000020 magnetization augmentation part 6.1562096 magnetization Broyden mixing: rms(total) = 0.56628E-03 rms(broyden)= 0.56555E-03 rms(prec ) = 0.67448E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8451 8.3885 5.3023 3.0419 2.4626 2.0770 1.5389 1.0316 1.0316 0.4696 1.1583 1.1583 1.0373 1.0373 0.9674 0.9674 0.9785 0.7367 0.8355 0.8355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.96646391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13438297 PAW double counting = 18930.49181557 -18786.03995822 entropy T*S EENTRO = 0.02554082 eigenvalues EBANDS = -2148.00599235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72303341 eV energy without entropy = -383.74857423 energy(sigma->0) = -383.73154702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.1212871E-03 (-0.1593209E-05) number of electron 184.0000020 magnetization augmentation part 6.1562282 magnetization Broyden mixing: rms(total) = 0.56144E-03 rms(broyden)= 0.56127E-03 rms(prec ) = 0.62670E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8291 8.5027 5.4653 3.1428 2.4258 2.2369 1.0008 1.0008 1.4008 1.2757 1.2757 1.0892 1.0892 0.4696 1.0164 1.0164 0.7362 0.8753 0.8753 0.8438 0.8438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.94639157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13422195 PAW double counting = 18930.22089950 -18785.76906889 entropy T*S EENTRO = 0.02550374 eigenvalues EBANDS = -2148.02596114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72315470 eV energy without entropy = -383.74865843 energy(sigma->0) = -383.73165594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5397713E-04 (-0.9336178E-06) number of electron 184.0000020 magnetization augmentation part 6.1561713 magnetization Broyden mixing: rms(total) = 0.24052E-03 rms(broyden)= 0.23990E-03 rms(prec ) = 0.31036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8223 8.6217 5.8001 3.2037 2.3562 2.3562 1.4348 1.4348 0.9807 0.9807 0.4696 0.9751 0.9751 1.1030 1.1030 1.1437 0.9746 0.9746 0.8867 0.8867 0.8723 0.7357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.94436166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13459421 PAW double counting = 18930.33307755 -18785.88137341 entropy T*S EENTRO = 0.02549524 eigenvalues EBANDS = -2148.02828232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72320867 eV energy without entropy = -383.74870391 energy(sigma->0) = -383.73170709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3664505E-04 (-0.2788967E-06) number of electron 184.0000020 magnetization augmentation part 6.1561626 magnetization Broyden mixing: rms(total) = 0.22762E-03 rms(broyden)= 0.22749E-03 rms(prec ) = 0.27725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8474 8.7705 6.1193 3.4656 2.4749 2.4749 1.5723 1.5723 0.9621 0.9621 1.0661 1.0661 0.4696 1.1263 1.1263 1.1312 1.0325 1.0325 0.8946 0.8946 0.9036 0.7369 0.7878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.93934244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13474200 PAW double counting = 18930.59033536 -18786.13865273 entropy T*S EENTRO = 0.02548721 eigenvalues EBANDS = -2148.03345643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72324532 eV energy without entropy = -383.74873253 energy(sigma->0) = -383.73174105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4165617E-04 (-0.2082932E-06) number of electron 184.0000020 magnetization augmentation part 6.1561441 magnetization Broyden mixing: rms(total) = 0.20133E-03 rms(broyden)= 0.20130E-03 rms(prec ) = 0.22640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9041 9.0189 6.5572 4.1283 2.7194 2.4628 1.9557 1.5757 0.9942 0.9942 1.0478 1.0478 1.1341 1.1341 1.2630 0.4696 0.9787 0.9787 1.0004 1.0004 0.8982 0.8982 0.7364 0.7994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.92878887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13487166 PAW double counting = 18930.68102283 -18786.22936114 entropy T*S EENTRO = 0.02547349 eigenvalues EBANDS = -2148.04414666 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72328697 eV energy without entropy = -383.74876047 energy(sigma->0) = -383.73177814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1910338E-04 (-0.1940584E-06) number of electron 184.0000020 magnetization augmentation part 6.1561533 magnetization Broyden mixing: rms(total) = 0.70887E-04 rms(broyden)= 0.70670E-04 rms(prec ) = 0.88251E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9146 9.1895 6.9238 4.4973 2.7906 2.5633 2.1126 1.0049 1.0049 1.3360 1.3360 1.1415 1.1415 1.0787 1.0787 0.4696 1.0110 1.0110 1.0502 1.0502 0.9014 0.9014 0.7355 0.8098 0.8098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.91453343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13469092 PAW double counting = 18930.71819193 -18786.26643670 entropy T*S EENTRO = 0.02546065 eigenvalues EBANDS = -2148.05832116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72330608 eV energy without entropy = -383.74876673 energy(sigma->0) = -383.73179296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7851226E-05 (-0.9157176E-07) number of electron 184.0000020 magnetization augmentation part 6.1561533 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.39593612 -Hartree energ DENC = -21744.90584157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13460139 PAW double counting = 18930.77260622 -18786.32079785 entropy T*S EENTRO = 0.02545686 eigenvalues EBANDS = -2148.06698070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72331393 eV energy without entropy = -383.74877079 energy(sigma->0) = -383.73179955 -------------------------------------------------------------------------------------------------------- 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 -57.2718 2 -57.2682 3 -57.4496 4 -57.9867 5 -57.9041 6 -58.2991 7 -92.9066 8 -93.0086 9 -93.0465 10 -92.8166 11 -92.7858 12 -93.6074 13 -93.8696 14 -93.4921 15 -93.1653 16 -93.2464 17 -79.2193 18 -79.6486 19 -79.9523 20 -79.5916 21 -80.0491 22 -80.1864 23 -80.8100 24 -80.5546 25 -71.9320 26 -72.1505 27 -72.3030 28 -72.3121 29 -72.7491 30 -72.6081 31 -41.3647 32 -41.2827 33 -43.3034 34 -41.0755 35 -41.0366 36 -41.1086 37 -41.2798 38 -41.2539 39 -41.2510 40 -44.2641 41 -43.8025 42 -39.8246 43 -39.7380 44 -39.8588 45 -39.8436 46 -39.7652 47 -39.8049 48 -42.8828 49 -42.8937 50 -43.0043 51 -43.0159 52 -42.0808 53 -42.0057 54 -43.9383 55 -41.6983 56 -41.6632 57 -41.7369 58 -42.1147 59 -42.0843 60 -42.0624 61 -45.1202 62 -44.9746 63 -40.2474 64 -40.2059 65 -40.2176 66 -40.1876 67 -40.1818 68 -40.1804 69 -43.4770 70 -43.4490 71 -43.2997 72 -43.3137 E-fermi : -5.1596 XC(G=0): -1.0314 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3362 2.00000 2 -24.8127 2.00000 3 -24.5730 2.00000 4 -24.4508 2.00000 5 -24.0668 2.00000 6 -23.9534 2.00000 7 -23.8409 2.00000 8 -23.4195 2.00000 9 -20.9288 2.00000 10 -20.7285 2.00000 11 -20.4802 2.00000 12 -20.3060 2.00000 13 -19.9510 2.00000 14 -19.5033 2.00000 15 -17.5907 2.00000 16 -17.1226 2.00000 17 -16.8383 2.00000 18 -16.7220 2.00000 19 -16.3586 2.00000 20 -16.0254 2.00000 21 -14.1721 2.00000 22 -13.7557 2.00000 23 -13.4555 2.00000 24 -13.1304 2.00000 25 -12.8881 2.00000 26 -12.7884 2.00000 27 -12.7431 2.00000 28 -12.6712 2.00000 29 -12.1378 2.00000 30 -12.0935 2.00000 31 -11.8855 2.00000 32 -11.8214 2.00000 33 -11.7206 2.00000 34 -11.4860 2.00000 35 -11.3901 2.00000 36 -11.2916 2.00000 37 -10.9752 2.00000 38 -10.5495 2.00000 39 -10.3861 2.00000 40 -10.3531 2.00000 41 -10.1562 2.00000 42 -10.0266 2.00000 43 -9.9584 2.00000 44 -9.8233 2.00000 45 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4853.39762 5105.30736 5443.67850 2070.72757 920.03191 -2142.91382 Hartree 6625.61438 7171.60274 7947.67188 1798.01432 748.73746 -1964.47195 E(xc) -723.01117 -723.71064 -724.89230 0.69561 0.41186 -0.19499 Local -13413.42586-14253.59196-15427.83636 -3841.65726 -1641.82959 4112.33692 n-local -64.78867 -63.11001 -66.71663 0.61214 0.56224 0.66088 augment 8.16538 9.81844 13.58509 -1.45429 -1.07332 -0.19120 Kinetic 2689.18132 2729.50782 2790.10618 -27.07501 -26.50814 -5.01601 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -12.1042613 -11.4134920 -11.6408865 -0.1369225 0.3324212 0.2098429 in kB -2.1547970 -2.0318265 -2.0723072 -0.0243749 0.0591775 0.0373562 external PRESSURE = -2.0863102 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.488E+01 -.947E+02 -.685E+00 -.364E+00 0.721E+01 0.322E-05 -.146E-04 0.416E-04 0.580E+02 -.413E+01 0.623E+02 -.628E+02 0.736E+01 -.666E+02 0.481E+01 -.323E+01 0.428E+01 0.398E-04 -.501E-04 0.133E-04 -.322E+02 0.786E+02 0.511E+02 0.358E+02 -.837E+02 -.546E+02 -.363E+01 0.509E+01 0.354E+01 0.919E-05 -.148E-04 0.176E-05 ----------------------------------------------------------------------------------------------- -.105E+03 -.623E+02 0.599E+01 0.199E-12 -.441E-12 0.121E-12 0.105E+03 0.624E+02 -.597E+01 0.406E-02 -.662E-03 -.259E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.74572 10.93227 6.20951 0.031075 -0.001936 -0.011776 10.60962 8.69616 8.39196 0.003081 0.000745 -0.004398 13.53125 9.54309 5.92670 0.017600 -0.012390 -0.002085 18.97951 12.91994 5.23495 -0.002915 -0.014163 -0.005968 18.01726 11.03272 7.51961 -0.005585 -0.003174 -0.002197 19.35657 15.03018 7.53998 -0.001404 -0.004012 -0.003920 10.04267 10.40218 7.87037 -0.057688 -0.009617 0.012714 12.59619 11.14846 6.14555 -0.048183 -0.003505 0.012379 6.88071 10.45787 8.38351 -0.019220 -0.099355 0.017509 5.62027 8.72892 10.50893 -0.023843 0.044992 -0.056313 6.30907 7.53992 7.77040 -0.020789 0.062384 -0.007092 17.68585 11.66959 5.79521 -0.010222 0.035695 0.018185 18.81048 14.68955 5.78256 -0.006511 0.008558 0.007442 17.52020 9.17247 3.69385 -0.002020 0.089506 -0.013827 16.58748 6.48342 4.68982 0.060302 0.066644 0.125456 19.53202 7.10496 4.71880 0.071695 -0.008123 0.015243 10.43805 11.53737 9.01019 0.042136 0.016661 -0.007688 8.39432 10.37292 7.76283 0.029747 0.018750 -0.011662 12.98385 11.84134 7.63165 0.051321 0.006219 0.006716 12.99187 12.17812 4.90293 0.052571 0.009275 -0.004381 16.17582 12.37674 5.70842 0.002815 -0.015816 -0.007487 17.71173 10.37845 4.78930 0.001236 -0.049287 -0.025367 17.16539 14.98592 5.61036 -0.003551 0.000762 0.004334 19.64302 15.67701 4.73393 -0.007682 0.000045 0.001599 6.29276 8.89469 8.89613 0.024354 0.033926 -0.006644 6.12710 7.96276 6.11342 -0.004589 -0.014130 0.001209 4.10756 9.51082 10.81123 0.010244 -0.011897 0.014185 17.89751 7.61161 4.33846 -0.078489 -0.059366 0.000339 20.76462 8.02887 3.95131 -0.028793 -0.008614 0.027049 15.87022 5.62301 3.38729 -0.010544 -0.040079 -0.094032 10.44428 10.21635 5.42595 0.005762 0.000769 0.004308 10.27614 11.89871 5.95433 0.008322 -0.003329 -0.003803 11.33630 11.90253 8.86817 -0.022321 -0.013373 0.006740 10.34917 7.92459 7.65112 -0.006720 0.008814 0.002155 10.13797 8.41840 9.34712 -0.006282 0.005075 -0.007195 11.69979 8.67136 8.54161 -0.003645 0.001148 0.003154 14.61479 9.73219 5.88169 0.001928 -0.009720 0.006118 13.24442 9.05614 4.98188 0.004047 -0.003615 0.007443 13.34498 8.83288 6.74511 -0.003256 -0.000270 0.001809 13.90384 12.14314 7.72464 -0.033894 -0.010203 0.004159 13.95111 12.24237 4.73286 -0.021519 0.002633 0.020410 6.83171 11.34099 9.58768 0.001636 0.017608 0.000669 6.01463 11.01907 7.30863 -0.002051 0.015496 -0.012604 5.41926 7.26770 10.72267 0.005791 -0.011796 0.003272 6.56649 9.31213 11.49916 0.012513 0.004409 0.012546 7.60680 6.80873 7.85807 0.012526 -0.014341 -0.005895 5.18081 6.64904 8.17054 -0.003656 -0.006975 0.003287 6.93705 8.25687 5.57390 0.002407 0.005323 0.002018 5.28749 8.43257 5.78242 0.016193 -0.004409 0.005182 4.08329 10.50274 11.03643 0.008115 -0.003764 -0.005586 3.26581 9.23389 10.31020 0.018158 0.004678 0.006928 19.98173 12.55199 5.51529 -0.010156 0.000519 -0.000536 18.95636 12.93614 4.13009 -0.005119 0.001036 0.000366 16.23788 13.35805 5.63817 -0.006809 -0.001491 -0.002771 18.98062 10.50102 7.56217 -0.008244 0.005827 0.004051 17.23394 10.32223 7.82455 -0.009172 0.002850 0.004906 18.04381 11.84405 8.26271 -0.009002 0.003644 -0.004134 19.19892 16.08574 7.81262 -0.000570 -0.002009 0.001053 20.42430 14.80183 7.68044 -0.002034 -0.001823 0.000227 18.78666 14.41902 8.25587 -0.001165 -0.000929 0.001241 16.85413 15.90370 5.56584 -0.001882 -0.006081 0.000572 20.18198 16.38999 5.10931 -0.004011 -0.007002 -0.002589 16.09052 9.13293 3.26339 -0.003469 -0.012006 0.000460 18.39543 9.49470 2.53009 -0.005978 -0.007220 0.005672 17.18551 5.46863 5.60906 -0.000872 0.003172 -0.019533 15.48323 7.23952 5.34175 0.013693 -0.006873 -0.015117 19.81007 7.22710 6.18128 -0.004330 0.003348 0.003097 19.64751 5.67655 4.29701 0.001519 0.003709 -0.001414 21.16242 8.84527 4.40576 0.008955 0.001584 -0.000751 20.85264 8.08752 2.94115 0.006052 0.004530 -0.027458 15.20308 6.08615 2.77464 -0.013940 -0.003161 -0.001859 16.39215 4.91292 2.87876 -0.003671 -0.004481 -0.000121 ----------------------------------------------------------------------------------- total drift: 0.012892 0.089263 0.023960 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7233139293 eV energy without entropy= -383.7487707893 energy(sigma->0) = -383.73179955 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.177 2 0.672 1.503 0.017 2.193 3 0.672 1.504 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.957 0.332 1.955 8 0.673 0.960 0.317 1.950 9 0.673 0.964 0.274 1.912 10 0.678 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.334 1.954 13 0.672 0.959 0.317 1.948 14 0.671 0.966 0.278 1.915 15 0.679 0.983 0.237 1.898 16 0.679 0.980 0.239 1.897 17 1.245 2.945 0.011 4.201 18 1.233 2.979 0.004 4.217 19 1.244 2.945 0.010 4.198 20 1.246 2.941 0.011 4.197 21 1.243 2.945 0.010 4.198 22 1.230 2.990 0.004 4.224 23 1.241 2.954 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.975 2.189 0.006 3.170 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.237 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 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 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 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 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508477. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7999. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 307.472 User time (sec): 302.622 System time (sec): 4.850 Elapsed time (sec): 307.659 Maximum memory used (kb): 2872060. Average memory used (kb): N/A Minor page faults: 242226 Major page faults: 0 Voluntary context switches: 4768