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 2024.09.28 23:42:51 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 36 1.10 35 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 1.11 12 1.86 13 1.86 5 0.547 0.584 0.484- 55 1.07 56 1.10 57 1.13 12 1.80 6 0.589 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 17 1.65 18 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 0.453 0.472 0.368- 45 1.46 44 1.51 25 1.70 27 1.72 11 0.380 0.421 0.495- 47 1.49 46 1.49 26 1.71 25 1.76 12 0.601 0.577 0.431- 22 1.64 21 1.67 5 1.80 4 1.86 13 0.637 0.727 0.432- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.565 0.322 0.355- 65 1.49 66 1.50 30 1.72 28 1.77 16 0.560 0.368 0.549- 67 1.49 68 1.49 29 1.73 28 1.75 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 0.584 0.320- 54 0.99 12 1.67 22 0.619 0.502 0.453- 12 1.64 14 1.65 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.685 0.768 0.448- 62 0.97 13 1.66 25 0.401 0.475 0.411- 10 1.70 9 1.75 11 1.76 26 0.352 0.459 0.580- 48 1.02 49 1.02 11 1.71 27 0.471 0.554 0.368- 51 1.04 50 1.05 10 1.72 28 0.585 0.372 0.444- 14 1.73 16 1.75 15 1.77 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.73 30 0.600 0.259 0.318- 72 1.01 71 1.02 15 1.72 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 0.480 0.422 0.423- 10 1.51 45 0.458 0.456 0.273- 10 1.46 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 0.569- 26 1.02 49 0.367 0.489 0.623- 26 1.02 50 0.499 0.568 0.331- 27 1.05 51 0.478 0.576 0.429- 27 1.04 52 0.635 0.642 0.550- 4 1.11 53 0.673 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.99 55 0.544 0.573 0.554- 5 1.07 56 0.528 0.544 0.453- 5 1.10 57 0.529 0.632 0.468- 5 1.13 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 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.50 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.436 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 1.01 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) 0.220893490 0.525831470 0.335498350 0.272873130 0.395648830 0.286599630 0.142665220 0.454589830 0.236738530 0.639534290 0.640073150 0.477011920 0.547219010 0.583972490 0.484499500 0.589366220 0.777135140 0.477053230 0.274869360 0.488797540 0.293670260 0.174235440 0.534295790 0.254433090 0.366312210 0.537869220 0.369718170 0.453479950 0.471793040 0.368131170 0.380446760 0.421208230 0.494822090 0.600765750 0.576525270 0.430699560 0.637009460 0.726654970 0.432445520 0.629998730 0.423252740 0.425699820 0.565480100 0.321544690 0.355235960 0.559860880 0.368017770 0.549433700 0.287425340 0.521919490 0.195867160 0.314843680 0.509224910 0.364545610 0.198725190 0.560211620 0.160202140 0.138870820 0.595346450 0.281379620 0.597036540 0.584447940 0.319932400 0.619464400 0.501577070 0.453476060 0.632634520 0.715822240 0.321812850 0.684523210 0.768040710 0.448019800 0.401030620 0.475082580 0.411394530 0.351535460 0.458648710 0.579544540 0.471468030 0.553501570 0.368411530 0.584825180 0.371614210 0.444314540 0.595397050 0.386798230 0.637157680 0.600171970 0.259404570 0.317857430 0.209305020 0.497193670 0.393919770 0.228755390 0.576637720 0.359627640 0.261909150 0.542028520 0.165081850 0.267721890 0.372662700 0.352435940 0.304591170 0.376599270 0.259861380 0.246105370 0.378540130 0.241930440 0.116156790 0.460778970 0.186658890 0.127132210 0.436832570 0.298918630 0.165079350 0.414782720 0.213101110 0.180211060 0.583225470 0.116969490 0.110485350 0.583065280 0.307467240 0.382672370 0.558022520 0.279891170 0.365185370 0.596835200 0.430700220 0.479551420 0.421897110 0.422721520 0.457703490 0.455909970 0.273381110 0.349227740 0.371777330 0.453794740 0.420168210 0.386670000 0.533264560 0.320008390 0.475166060 0.568558580 0.367491670 0.489030440 0.623388090 0.499406400 0.568120180 0.330854500 0.477742360 0.576418770 0.429382070 0.635124200 0.641508050 0.550148560 0.673454670 0.621327360 0.464752470 0.609796770 0.626849650 0.297866500 0.543640400 0.572759990 0.553654620 0.527940460 0.543752500 0.452800520 0.529039180 0.631865370 0.468249060 0.588583570 0.827545340 0.447684500 0.591399140 0.782635920 0.550026710 0.557267950 0.752983150 0.461898760 0.640649250 0.753295610 0.283919960 0.684896760 0.803061260 0.492619710 0.641655040 0.418562240 0.328947110 0.669310390 0.403271160 0.480544620 0.523459360 0.290236080 0.388215740 0.557028610 0.365078550 0.275813190 0.523056000 0.417418610 0.557112660 0.542900740 0.298606720 0.562176190 0.601901830 0.435525620 0.652358750 0.622474500 0.357610480 0.650537690 0.624796490 0.270543830 0.273867680 0.609730410 0.221820430 0.359097830 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) 0.22089349 0.52583147 0.33549835 0.27287313 0.39564883 0.28659963 0.14266522 0.45458983 0.23673853 0.63953429 0.64007315 0.47701192 0.54721901 0.58397249 0.48449950 0.58936622 0.77713514 0.47705323 0.27486936 0.48879754 0.29367026 0.17423544 0.53429579 0.25443309 0.36631221 0.53786922 0.36971817 0.45347995 0.47179304 0.36813117 0.38044676 0.42120823 0.49482209 0.60076575 0.57652527 0.43069956 0.63700946 0.72665497 0.43244552 0.62999873 0.42325274 0.42569982 0.56548010 0.32154469 0.35523596 0.55986088 0.36801777 0.54943370 0.28742534 0.52191949 0.19586716 0.31484368 0.50922491 0.36454561 0.19872519 0.56021162 0.16020214 0.13887082 0.59534645 0.28137962 0.59703654 0.58444794 0.31993240 0.61946440 0.50157707 0.45347606 0.63263452 0.71582224 0.32181285 0.68452321 0.76804071 0.44801980 0.40103062 0.47508258 0.41139453 0.35153546 0.45864871 0.57954454 0.47146803 0.55350157 0.36841153 0.58482518 0.37161421 0.44431454 0.59539705 0.38679823 0.63715768 0.60017197 0.25940457 0.31785743 0.20930502 0.49719367 0.39391977 0.22875539 0.57663772 0.35962764 0.26190915 0.54202852 0.16508185 0.26772189 0.37266270 0.35243594 0.30459117 0.37659927 0.25986138 0.24610537 0.37854013 0.24193044 0.11615679 0.46077897 0.18665889 0.12713221 0.43683257 0.29891863 0.16507935 0.41478272 0.21310111 0.18021106 0.58322547 0.11696949 0.11048535 0.58306528 0.30746724 0.38267237 0.55802252 0.27989117 0.36518537 0.59683520 0.43070022 0.47955142 0.42189711 0.42272152 0.45770349 0.45590997 0.27338111 0.34922774 0.37177733 0.45379474 0.42016821 0.38667000 0.53326456 0.32000839 0.47516606 0.56855858 0.36749167 0.48903044 0.62338809 0.49940640 0.56812018 0.33085450 0.47774236 0.57641877 0.42938207 0.63512420 0.64150805 0.55014856 0.67345467 0.62132736 0.46475247 0.60979677 0.62684965 0.29786650 0.54364040 0.57275999 0.55365462 0.52794046 0.54375250 0.45280052 0.52903918 0.63186537 0.46824906 0.58858357 0.82754534 0.44768450 0.59139914 0.78263592 0.55002671 0.55726795 0.75298315 0.46189876 0.64064925 0.75329561 0.28391996 0.68489676 0.80306126 0.49261971 0.64165504 0.41856224 0.32894711 0.66931039 0.40327116 0.48054462 0.52345936 0.29023608 0.38821574 0.55702861 0.36507855 0.27581319 0.52305600 0.41741861 0.55711266 0.54290074 0.29860672 0.56217619 0.60190183 0.43552562 0.65235875 0.62247450 0.35761048 0.65053769 0.62479649 0.27054383 0.27386768 0.60973041 0.22182043 0.35909783 position of ions in cartesian coordinates (Angst): 6.62680470 10.51662940 5.03247525 8.18619390 7.91297660 4.29899445 4.27995660 9.09179660 3.55107795 19.18602870 12.80146300 7.15517880 16.41657030 11.67944980 7.26749250 17.68098660 15.54270280 7.15579845 8.24608080 9.77595080 4.40505390 5.22706320 10.68591580 3.81649635 10.98936630 10.75738440 5.54577255 13.60439850 9.43586080 5.52196755 11.41340280 8.42416460 7.42233135 18.02297250 11.53050540 6.46049340 19.11028380 14.53309940 6.48668280 18.89996190 8.46505480 6.38549730 16.96440300 6.43089380 5.32853940 16.79582640 7.36035540 8.24150550 8.62276020 10.43838980 2.93800740 9.44531040 10.18449820 5.46818415 5.96175570 11.20423240 2.40303210 4.16612460 11.90692900 4.22069430 17.91109620 11.68895880 4.79898600 18.58393200 10.03154140 6.80214090 18.97903560 14.31644480 4.82719275 20.53569630 15.36081420 6.72029700 12.03091860 9.50165160 6.17091795 10.54606380 9.17297420 8.69316810 14.14404090 11.07003140 5.52617295 17.54475540 7.43228420 6.66471810 17.86191150 7.73596460 9.55736520 18.00515910 5.18809140 4.76786145 6.27915060 9.94387340 5.90879655 6.86266170 11.53275440 5.39441460 7.85727450 10.84057040 2.47622775 8.03165670 7.45325400 5.28653910 9.13773510 7.53198540 3.89792070 7.38316110 7.57080260 3.62895660 3.48470370 9.21557940 2.79988335 3.81396630 8.73665140 4.48377945 4.95238050 8.29565440 3.19651665 5.40633180 11.66450940 1.75454235 3.31456050 11.66130560 4.61200860 11.48017110 11.16045040 4.19836755 10.95556110 11.93670400 6.46050330 14.38654260 8.43794220 6.34082280 13.73110470 9.11819940 4.10071665 10.47683220 7.43554660 6.80692110 12.60504630 7.73340000 7.99896840 9.60025170 9.50332120 8.52837870 11.02475010 9.78060880 9.35082135 14.98219200 11.36240360 4.96281750 14.33227080 11.52837540 6.44073105 19.05372600 12.83016100 8.25222840 20.20364010 12.42654720 6.97128705 18.29390310 12.53699300 4.46799750 16.30921200 11.45519980 8.30481930 15.83821380 10.87505000 6.79200780 15.87117540 12.63730740 7.02373590 17.65750710 16.55090680 6.71526750 17.74197420 15.65271840 8.25040065 16.71803850 15.05966300 6.92848140 19.21947750 15.06591220 4.25879940 20.54690280 16.06122520 7.38929565 19.24965120 8.37124480 4.93420665 20.07931170 8.06542320 7.20816930 15.70378080 5.80472160 5.82323610 16.71085830 7.30157100 4.13719785 15.69168000 8.34837220 8.35668990 16.28702220 5.97213440 8.43264285 18.05705490 8.71051240 9.78538125 18.67423500 7.15220960 9.75806535 18.74389470 5.41087660 4.10801520 18.29191230 4.43640860 5.38646745 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2386 Maximum index for augmentation-charges 1427 (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) : 0.1452959E+04 (-0.4425790E+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 = 15351.52783120 -Hartree energ DENC = -20864.61504377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70752945 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04002166 eigenvalues EBANDS = -1104.47121754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.95902987 eV energy without entropy = 1452.99905152 energy(sigma->0) = 1452.97237042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222561E+04 (-0.1146905E+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 = 15351.52783120 -Hartree energ DENC = -20864.61504377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70752945 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06308728 eigenvalues EBANDS = -2327.13494672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.39840962 eV energy without entropy = 230.33532234 energy(sigma->0) = 230.37738053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5905920E+03 (-0.5872032E+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 = 15351.52783120 -Hartree energ DENC = -20864.61504377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70752945 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03436253 eigenvalues EBANDS = -2917.69818891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.19355732 eV energy without entropy = -360.22791985 energy(sigma->0) = -360.20501149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7230928E+02 (-0.7201423E+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 = 15351.52783120 -Hartree energ DENC = -20864.61504377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70752945 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04013730 eigenvalues EBANDS = -2990.01324259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.50283623 eV energy without entropy = -432.54297352 energy(sigma->0) = -432.51621533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1645221E+01 (-0.1642434E+01) number of electron 183.9999946 magnetization augmentation part 8.2689700 magnetization Broyden mixing: rms(total) = 0.42711E+01 rms(broyden)= 0.42686E+01 rms(prec ) = 0.44302E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -20864.61504377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.70752945 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04042976 eigenvalues EBANDS = -2991.65875593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.14805711 eV energy without entropy = -434.18848687 energy(sigma->0) = -434.16153369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4576814E+02 (-0.1467560E+02) number of electron 183.9999959 magnetization augmentation part 6.3791181 magnetization Broyden mixing: rms(total) = 0.20853E+01 rms(broyden)= 0.20845E+01 rms(prec ) = 0.21236E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1554 1.1554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21292.38231949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.86982706 PAW double counting = 10168.43856238 -10022.95197896 entropy T*S EENTRO = 0.05211284 eigenvalues EBANDS = -2538.17565822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.37991759 eV energy without entropy = -388.43203044 energy(sigma->0) = -388.39728854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3468744E+01 (-0.1279351E+01) number of electron 183.9999960 magnetization augmentation part 6.0946964 magnetization Broyden mixing: rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01 rms(prec ) = 0.10670E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.2886 1.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21436.30381919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.03461727 PAW double counting = 15132.88818680 -14988.13444059 entropy T*S EENTRO = 0.03269917 eigenvalues EBANDS = -2398.19795435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.91117409 eV energy without entropy = -384.94387327 energy(sigma->0) = -384.92207382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1423405E+01 (-0.2679179E+00) number of electron 183.9999959 magnetization augmentation part 6.1872393 magnetization Broyden mixing: rms(total) = 0.43370E+00 rms(broyden)= 0.43363E+00 rms(prec ) = 0.45240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 2.2562 1.0718 1.0718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21510.96397631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.99785760 PAW double counting = 17396.52658014 -17251.99654368 entropy T*S EENTRO = 0.03121393 eigenvalues EBANDS = -2325.85243751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48776904 eV energy without entropy = -383.51898297 energy(sigma->0) = -383.49817369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5559455E+00 (-0.9660224E-01) number of electron 183.9999959 magnetization augmentation part 6.1579970 magnetization Broyden mixing: rms(total) = 0.13887E+00 rms(broyden)= 0.13869E+00 rms(prec ) = 0.15925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 2.2789 1.1262 0.9245 0.9245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21592.89916140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06869555 PAW double counting = 19087.84410372 -18943.61710978 entropy T*S EENTRO = 0.04454621 eigenvalues EBANDS = -2247.14243461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93182352 eV energy without entropy = -382.97636973 energy(sigma->0) = -382.94667226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6581166E-01 (-0.3201222E-01) number of electron 183.9999960 magnetization augmentation part 6.1551134 magnetization Broyden mixing: rms(total) = 0.96874E-01 rms(broyden)= 0.96612E-01 rms(prec ) = 0.11387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 2.2651 1.3396 1.0288 1.0288 0.5168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21610.83224528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51798666 PAW double counting = 19157.87352961 -19013.61790548 entropy T*S EENTRO = 0.05459100 eigenvalues EBANDS = -2229.63150517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86601186 eV energy without entropy = -382.92060286 energy(sigma->0) = -382.88420886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3340924E-01 (-0.1163763E-01) number of electron 183.9999959 magnetization augmentation part 6.1463899 magnetization Broyden mixing: rms(total) = 0.87864E-01 rms(broyden)= 0.87652E-01 rms(prec ) = 0.10282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0957 2.2770 1.3098 0.9753 0.9753 0.6365 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21625.66684940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84176245 PAW double counting = 19185.00823157 -19040.71260772 entropy T*S EENTRO = 0.05088126 eigenvalues EBANDS = -2215.12355758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83260263 eV energy without entropy = -382.88348389 energy(sigma->0) = -382.84956305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1387936E-01 (-0.1646750E-02) number of electron 183.9999959 magnetization augmentation part 6.1463574 magnetization Broyden mixing: rms(total) = 0.53076E-01 rms(broyden)= 0.52926E-01 rms(prec ) = 0.68383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1631 2.1244 1.8353 1.1562 1.1562 0.8549 0.6957 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21630.15751016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92128060 PAW double counting = 19188.94160580 -19044.63473702 entropy T*S EENTRO = 0.05190260 eigenvalues EBANDS = -2210.71080189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81872327 eV energy without entropy = -382.87062587 energy(sigma->0) = -382.83602414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1894691E-01 (-0.3415466E-02) number of electron 183.9999959 magnetization augmentation part 6.1459884 magnetization Broyden mixing: rms(total) = 0.45237E-01 rms(broyden)= 0.45180E-01 rms(prec ) = 0.57376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 2.5245 2.5245 1.0985 1.0985 0.8595 0.7266 0.7266 0.3242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21650.29328310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24210800 PAW double counting = 19174.59065882 -19030.22254073 entropy T*S EENTRO = 0.05048651 eigenvalues EBANDS = -2190.93674265 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79977636 eV energy without entropy = -382.85026287 energy(sigma->0) = -382.81660520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7715075E-02 (-0.3288955E-02) number of electron 183.9999959 magnetization augmentation part 6.1442808 magnetization Broyden mixing: rms(total) = 0.44546E-01 rms(broyden)= 0.44395E-01 rms(prec ) = 0.53488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 2.5614 2.5614 1.1098 1.1098 0.9884 0.6486 0.6486 0.4351 0.3057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21668.03907935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50550632 PAW double counting = 19149.84694019 -19005.43784884 entropy T*S EENTRO = 0.05259344 eigenvalues EBANDS = -2173.48970984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79206129 eV energy without entropy = -382.84465473 energy(sigma->0) = -382.80959243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1591138E-02 (-0.1277049E-02) number of electron 183.9999959 magnetization augmentation part 6.1432267 magnetization Broyden mixing: rms(total) = 0.21328E-01 rms(broyden)= 0.21251E-01 rms(prec ) = 0.29574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1802 2.9120 2.6129 1.1017 1.1017 0.9994 0.9994 0.6960 0.6960 0.3149 0.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21672.32737650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56888665 PAW double counting = 19149.03044838 -19004.61849839 entropy T*S EENTRO = 0.05115431 eigenvalues EBANDS = -2169.26462139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79047015 eV energy without entropy = -382.84162446 energy(sigma->0) = -382.80752159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6488974E-02 (-0.6493417E-03) number of electron 183.9999959 magnetization augmentation part 6.1405706 magnetization Broyden mixing: rms(total) = 0.28823E-01 rms(broyden)= 0.28737E-01 rms(prec ) = 0.34384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 3.2721 2.4976 1.1640 1.1640 1.0143 0.9788 0.9788 0.6007 0.6007 0.3183 0.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21683.35993402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69474912 PAW double counting = 19133.67078341 -18989.24708785 entropy T*S EENTRO = 0.04942027 eigenvalues EBANDS = -2158.37442685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79695912 eV energy without entropy = -382.84637940 energy(sigma->0) = -382.81343255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6125099E-02 (-0.8289461E-03) number of electron 183.9999959 magnetization augmentation part 6.1405022 magnetization Broyden mixing: rms(total) = 0.19790E-01 rms(broyden)= 0.19674E-01 rms(prec ) = 0.23992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 3.6508 2.4758 1.4573 1.4573 0.9311 0.9311 0.9297 0.9297 0.5700 0.5700 0.3228 0.3441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21689.90501960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75344238 PAW double counting = 19127.29623350 -18982.86888150 entropy T*S EENTRO = 0.05187049 eigenvalues EBANDS = -2151.90026628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80308422 eV energy without entropy = -382.85495471 energy(sigma->0) = -382.82037439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8951429E-02 (-0.3028060E-03) number of electron 183.9999959 magnetization augmentation part 6.1400265 magnetization Broyden mixing: rms(total) = 0.77219E-02 rms(broyden)= 0.76933E-02 rms(prec ) = 0.10845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 4.8459 2.4596 2.4596 0.9979 0.9979 1.0729 1.0729 0.9007 0.9007 0.5727 0.5727 0.3231 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21696.71658557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79176770 PAW double counting = 19117.46961864 -18973.03879900 entropy T*S EENTRO = 0.05039926 eigenvalues EBANDS = -2145.13797347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81203565 eV energy without entropy = -382.86243491 energy(sigma->0) = -382.82883541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1059537E-01 (-0.2410832E-03) number of electron 183.9999959 magnetization augmentation part 6.1401376 magnetization Broyden mixing: rms(total) = 0.48036E-02 rms(broyden)= 0.47834E-02 rms(prec ) = 0.62613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 5.7151 2.6334 2.3221 1.2696 1.2696 0.9860 0.9860 1.0525 0.8338 0.8338 0.5656 0.5656 0.3232 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21703.67142967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82290941 PAW double counting = 19111.71951421 -18967.28743574 entropy T*S EENTRO = 0.05074254 eigenvalues EBANDS = -2138.22646857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82263102 eV energy without entropy = -382.87337356 energy(sigma->0) = -382.83954520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6769236E-02 (-0.8962788E-04) number of electron 183.9999959 magnetization augmentation part 6.1403449 magnetization Broyden mixing: rms(total) = 0.44166E-02 rms(broyden)= 0.44136E-02 rms(prec ) = 0.52499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 5.8722 2.6034 2.4341 1.3168 1.3168 1.0194 0.9123 0.9123 0.8604 0.8604 0.7076 0.5700 0.5700 0.3232 0.3469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21705.67475319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82187022 PAW double counting = 19110.49026549 -18966.05619880 entropy T*S EENTRO = 0.05064394 eigenvalues EBANDS = -2136.23076471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82940026 eV energy without entropy = -382.88004419 energy(sigma->0) = -382.84628157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2959514E-02 (-0.1292540E-04) number of electron 183.9999959 magnetization augmentation part 6.1401504 magnetization Broyden mixing: rms(total) = 0.33351E-02 rms(broyden)= 0.33290E-02 rms(prec ) = 0.41101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4807 6.6345 3.0072 2.3818 1.5196 1.5196 1.2599 0.9753 0.9753 1.0046 1.0046 0.8000 0.8000 0.5696 0.5696 0.3233 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21706.10737224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82045995 PAW double counting = 19114.57732829 -18970.14383890 entropy T*S EENTRO = 0.05085458 eigenvalues EBANDS = -2135.79932824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83235977 eV energy without entropy = -382.88321435 energy(sigma->0) = -382.84931130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6362766E-02 (-0.4116704E-04) number of electron 183.9999959 magnetization augmentation part 6.1398632 magnetization Broyden mixing: rms(total) = 0.20514E-02 rms(broyden)= 0.20453E-02 rms(prec ) = 0.24911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5267 7.1013 3.4140 2.2883 2.2883 1.3078 1.3078 0.9469 0.9469 0.9985 0.9985 0.8864 0.8864 0.7726 0.5696 0.5696 0.3233 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.01582652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81067722 PAW double counting = 19120.83539047 -18976.40166499 entropy T*S EENTRO = 0.05059117 eigenvalues EBANDS = -2134.88742668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.83872254 eV energy without entropy = -382.88931371 energy(sigma->0) = -382.85558626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2400719E-02 (-0.1190350E-04) number of electron 183.9999959 magnetization augmentation part 6.1399107 magnetization Broyden mixing: rms(total) = 0.11125E-02 rms(broyden)= 0.11101E-02 rms(prec ) = 0.14028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 7.5141 3.9547 2.3879 2.3879 1.3649 1.3649 0.9930 0.9930 1.0619 1.0619 0.9393 0.8843 0.8843 0.7681 0.5697 0.5697 0.3233 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.24780924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80560022 PAW double counting = 19122.56697065 -18978.13293768 entropy T*S EENTRO = 0.05068153 eigenvalues EBANDS = -2134.65316553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84112325 eV energy without entropy = -382.89180479 energy(sigma->0) = -382.85801710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1609290E-02 (-0.7387260E-05) number of electron 183.9999959 magnetization augmentation part 6.1398829 magnetization Broyden mixing: rms(total) = 0.73140E-03 rms(broyden)= 0.73092E-03 rms(prec ) = 0.90089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5896 7.6984 4.1963 2.4601 2.4601 1.5549 1.5549 0.9971 0.9971 1.0530 1.0336 1.0336 0.9220 0.9220 0.7547 0.7547 0.5697 0.5697 0.3233 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.38472822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80211081 PAW double counting = 19122.58612824 -18978.15225580 entropy T*S EENTRO = 0.05070433 eigenvalues EBANDS = -2134.51422870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84273255 eV energy without entropy = -382.89343687 energy(sigma->0) = -382.85963399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5759274E-03 (-0.1837832E-05) number of electron 183.9999959 magnetization augmentation part 6.1398472 magnetization Broyden mixing: rms(total) = 0.60926E-03 rms(broyden)= 0.60892E-03 rms(prec ) = 0.74099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6328 7.9830 4.5971 2.5640 2.5640 1.7105 1.7105 1.0201 1.0201 1.1155 1.0750 1.0750 0.9804 0.9804 0.8460 0.8460 0.7596 0.5697 0.5697 0.3233 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.45748196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80191299 PAW double counting = 19121.63697242 -18977.20319978 entropy T*S EENTRO = 0.05071975 eigenvalues EBANDS = -2134.44176869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84330847 eV energy without entropy = -382.89402822 energy(sigma->0) = -382.86021506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4410714E-03 (-0.1399648E-05) number of electron 183.9999959 magnetization augmentation part 6.1398626 magnetization Broyden mixing: rms(total) = 0.41351E-03 rms(broyden)= 0.41323E-03 rms(prec ) = 0.50038E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6533 8.1446 5.0427 2.5663 2.5663 1.8298 1.8298 1.0111 1.0111 1.2152 1.2152 1.1832 0.9414 0.9414 0.9014 0.9014 0.8045 0.8045 0.5697 0.5697 0.3233 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.50213304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80132804 PAW double counting = 19121.11617219 -18976.68238608 entropy T*S EENTRO = 0.05070976 eigenvalues EBANDS = -2134.39697721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84374954 eV energy without entropy = -382.89445930 energy(sigma->0) = -382.86065280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1823595E-03 (-0.7340025E-06) number of electron 183.9999959 magnetization augmentation part 6.1398593 magnetization Broyden mixing: rms(total) = 0.24054E-03 rms(broyden)= 0.23979E-03 rms(prec ) = 0.29707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6828 8.3625 5.4300 2.9115 2.5713 1.9428 1.5118 1.5118 1.0326 1.0326 1.1622 1.1622 1.1061 1.1061 0.9441 0.9441 0.5697 0.5697 0.8577 0.8577 0.7646 0.3233 0.3468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.53423308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80165888 PAW double counting = 19121.23626418 -18976.80253858 entropy T*S EENTRO = 0.05068661 eigenvalues EBANDS = -2134.36530671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84393190 eV energy without entropy = -382.89461851 energy(sigma->0) = -382.86082744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1150108E-03 (-0.3967993E-06) number of electron 183.9999959 magnetization augmentation part 6.1398410 magnetization Broyden mixing: rms(total) = 0.16099E-03 rms(broyden)= 0.16086E-03 rms(prec ) = 0.20145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6962 8.5165 5.7117 3.1237 2.4433 1.6189 1.6189 1.7654 1.6724 1.0179 1.0179 1.2151 1.2151 0.9481 0.9481 0.9459 0.9459 0.5697 0.5697 0.8512 0.8512 0.7759 0.3468 0.3233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.54964369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80171019 PAW double counting = 19121.04691266 -18976.61319150 entropy T*S EENTRO = 0.05069706 eigenvalues EBANDS = -2134.35006843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84404691 eV energy without entropy = -382.89474398 energy(sigma->0) = -382.86094594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5350920E-04 (-0.2467272E-06) number of electron 183.9999959 magnetization augmentation part 6.1398351 magnetization Broyden mixing: rms(total) = 0.16895E-03 rms(broyden)= 0.16865E-03 rms(prec ) = 0.19384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7113 8.5990 5.9671 3.4587 2.3894 2.3894 1.3837 1.3837 1.5765 1.5765 1.0339 1.0339 0.3233 0.3468 0.5697 0.5697 1.0956 1.0956 0.9757 0.9757 0.9019 0.9019 0.9147 0.8048 0.8048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.56000517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80173648 PAW double counting = 19121.05731896 -18976.62357496 entropy T*S EENTRO = 0.05068664 eigenvalues EBANDS = -2134.33979917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84410042 eV energy without entropy = -382.89478707 energy(sigma->0) = -382.86099597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3725397E-04 (-0.1393934E-06) number of electron 183.9999959 magnetization augmentation part 6.1398446 magnetization Broyden mixing: rms(total) = 0.13099E-03 rms(broyden)= 0.13095E-03 rms(prec ) = 0.14989E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7487 8.6827 6.2154 3.7540 2.4930 2.4930 1.6153 1.6153 1.6697 1.6697 1.0248 1.0248 1.1809 1.1809 0.3233 0.3468 0.5697 0.5697 0.9710 0.9710 1.0682 0.9262 0.9262 0.8252 0.8252 0.7742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.57049391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80173175 PAW double counting = 19120.85327909 -18976.41953458 entropy T*S EENTRO = 0.05068705 eigenvalues EBANDS = -2134.32934387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84413768 eV energy without entropy = -382.89482473 energy(sigma->0) = -382.86103336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2406030E-04 (-0.1415023E-06) number of electron 183.9999959 magnetization augmentation part 6.1398557 magnetization Broyden mixing: rms(total) = 0.15504E-03 rms(broyden)= 0.15497E-03 rms(prec ) = 0.16387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7622 8.7184 6.5949 4.3187 2.8127 2.4789 1.8115 1.8115 1.2870 1.2870 1.0271 1.0271 1.1680 1.1680 1.2222 0.3233 0.3468 0.5697 0.5697 0.9619 0.9619 0.9929 0.9929 0.8816 0.8816 0.8009 0.8009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.57633685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80166730 PAW double counting = 19120.89071366 -18976.45695849 entropy T*S EENTRO = 0.05068906 eigenvalues EBANDS = -2134.32347321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84416174 eV energy without entropy = -382.89485080 energy(sigma->0) = -382.86105809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8867533E-05 (-0.5496577E-07) number of electron 183.9999959 magnetization augmentation part 6.1398557 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15351.52783120 -Hartree energ DENC = -21707.57826047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80168365 PAW double counting = 19121.01012792 -18976.57636345 entropy T*S EENTRO = 0.05069097 eigenvalues EBANDS = -2134.32158602 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84417061 eV energy without entropy = -382.89486157 energy(sigma->0) = -382.86106759 -------------------------------------------------------------------------------------------------------- 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 -57.5593 2 -57.4042 3 -57.9489 4 -57.5994 5 -57.5856 6 -58.0301 7 -93.0434 8 -93.5005 9 -93.0060 10 -92.6733 11 -92.7372 12 -93.1510 13 -93.5853 14 -93.1542 15 -92.8232 16 -92.7842 17 -79.3387 18 -79.6813 19 -80.4141 20 -80.2259 21 -79.5780 22 -79.8425 23 -80.5000 24 -80.3088 25 -71.9591 26 -72.1729 27 -72.2481 28 -71.9436 29 -72.1750 30 -72.2940 31 -41.6801 32 -41.5858 33 -43.3849 34 -41.2007 35 -41.1570 36 -41.2652 37 -41.7459 38 -41.7821 39 -41.7131 40 -44.7403 41 -44.6748 42 -39.6632 43 -39.6888 44 -39.7363 45 -39.8119 46 -39.6565 47 -39.7436 48 -42.9144 49 -42.9342 50 -42.5904 51 -42.7826 52 -41.7631 53 -41.7027 54 -43.5100 55 -41.8414 56 -41.6341 57 -41.5256 58 -41.8245 59 -41.8469 60 -41.7947 61 -44.8136 62 -44.7546 63 -39.9360 64 -39.8366 65 -39.8347 66 -39.7772 67 -39.7597 68 -39.8091 69 -42.8830 70 -42.8799 71 -43.0461 72 -43.0686 E-fermi : -5.1858 XC(G=0): -1.0188 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0633 2.00000 2 -24.9910 2.00000 3 -24.5256 2.00000 4 -24.4332 2.00000 5 -24.1795 2.00000 6 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-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 -18.636 total augmentation occupancy for first ion, spin component: 1 7.241 -3.067 0.101 0.203 -0.040 0.015 0.032 -0.007 -3.067 1.326 -0.076 -0.160 0.038 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006 0.203 -0.160 -0.001 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.004 0.001 1.598 0.006 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.006 -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 4849.13352 4650.68959 5851.69207 720.54313 -474.13239 1209.20577 Hartree 6785.34845 6788.13282 8134.10070 626.68915 -403.58635 1172.75730 E(xc) -724.23989 -724.70000 -724.51891 0.29029 -0.31374 0.11043 Local -13622.21990-13429.35104-15957.81676 -1341.01938 856.01855 -2385.07855 n-local -63.58413 -61.93330 -63.44926 -1.28288 0.05173 -3.72547 augment 10.71877 10.13738 10.02262 -0.27767 1.40810 0.09022 Kinetic 2747.43135 2743.89958 2727.89215 -3.93030 21.39587 7.02436 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.6490844 -10.3622143 -9.3146255 1.0123477 0.8417570 0.3840584 in kB -0.8276286 -1.8446783 -1.6581869 0.1802178 0.1498493 0.0683700 external PRESSURE = -1.4434979 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 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-.197E+01 0.542E+01 -.436E+01 -.165E-04 0.612E-04 0.229E-06 ----------------------------------------------------------------------------------------------- 0.344E+02 -.585E+02 -.312E+02 -.249E-12 -.256E-12 0.355E-13 -.344E+02 0.585E+02 0.312E+02 0.152E-04 -.205E-02 0.100E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.62680 10.51663 5.03248 0.027824 -0.019931 -0.026450 8.18619 7.91298 4.29899 0.011180 -0.015515 0.011304 4.27996 9.09180 3.55108 0.007853 -0.004498 -0.011773 19.18603 12.80146 7.15518 0.333135 0.195890 0.088488 16.41657 11.67945 7.26749 -1.469376 0.527478 -0.808064 17.68099 15.54270 7.15580 -0.005621 -0.030820 0.015760 8.24608 9.77595 4.40505 -0.009122 0.033039 0.007882 5.22706 10.68592 3.81650 0.003845 -0.010266 0.014728 10.98937 10.75738 5.54577 0.025603 0.169619 -0.097974 13.60440 9.43586 5.52197 0.621207 -0.032466 0.066620 11.41340 8.42416 7.42233 0.156237 -0.221824 -0.247527 18.02297 11.53051 6.46049 0.907906 0.194360 -0.536171 19.11028 14.53310 6.48668 -0.043820 -0.016257 -0.084785 18.89996 8.46505 6.38550 0.136205 0.239310 0.065332 16.96440 6.43089 5.32854 -0.194722 0.372632 0.081669 16.79583 7.36036 8.24151 0.221429 0.012610 0.473257 8.62276 10.43839 2.93801 -0.003604 -0.015721 -0.010116 9.44531 10.18450 5.46818 -0.080365 -0.038873 0.010356 5.96176 11.20423 2.40303 0.011088 0.006653 0.001935 4.16612 11.90693 4.22069 -0.002489 0.010096 0.006056 17.91110 11.68896 4.79899 -0.017534 0.174642 0.389839 18.58393 10.03154 6.80214 0.160081 -0.373877 -0.020219 18.97904 14.31644 4.82719 0.028539 0.019898 0.032623 20.53570 15.36081 6.72030 0.049793 0.028030 -0.008944 12.03092 9.50165 6.17092 -0.842137 -0.230385 0.336845 10.54606 9.17297 8.69317 -0.086024 0.065621 0.126299 14.14404 11.07003 5.52617 1.273623 1.302003 0.142945 17.54476 7.43228 6.66472 -0.098440 -0.228192 -0.349677 17.86191 7.73596 9.55737 -0.035194 -0.026647 -0.124772 18.00516 5.18809 4.76786 0.064229 -0.106686 -0.058083 6.27915 9.94387 5.90880 -0.009519 -0.004611 0.013581 6.86266 11.53275 5.39441 0.004628 0.014837 0.002902 7.85727 10.84057 2.47623 0.000530 -0.000904 -0.001000 8.03166 7.45325 5.28654 -0.004271 -0.006052 0.004725 9.13774 7.53199 3.89792 -0.001098 -0.003187 -0.000476 7.38316 7.57080 3.62896 -0.008260 0.001964 -0.006627 3.48470 9.21558 2.79988 0.000002 0.002637 0.001587 3.81397 8.73665 4.48378 -0.001662 0.005394 -0.000445 4.95238 8.29565 3.19652 -0.009346 0.001066 0.002704 5.40633 11.66451 1.75454 -0.010842 0.007872 -0.007979 3.31456 11.66131 4.61201 -0.006819 -0.011988 0.005771 11.48017 11.16045 4.19837 -0.043956 -0.024119 0.005696 10.95556 11.93670 6.46050 0.006864 -0.026935 0.011518 14.38654 8.43794 6.34082 -0.088452 0.139362 -0.146259 13.73110 9.11820 4.10072 -0.102270 -0.399583 -0.550037 10.47683 7.43555 6.80692 0.016261 0.036199 0.034679 12.60505 7.73340 7.99897 -0.042340 0.038495 -0.008500 9.60025 9.50332 8.52838 -0.090418 0.021534 -0.013668 11.02475 9.78061 9.35082 0.037063 0.052568 0.074908 14.98219 11.36240 4.96282 -1.024500 -0.528920 0.134948 14.33227 11.52838 6.44073 -0.782219 -0.388070 -0.669208 19.05373 12.83016 8.25223 0.014451 -0.014173 -0.065232 20.20364 12.42655 6.97129 0.210197 0.055486 0.004360 18.29390 12.53699 4.46800 -0.142335 -0.208546 0.112094 16.30921 11.45520 8.30482 0.336355 0.064389 1.195998 15.83821 10.87505 6.79201 0.117659 -0.060476 0.058334 15.87118 12.63731 7.02374 0.529337 -0.595805 0.289984 17.65751 16.55091 6.71527 0.005803 0.011143 -0.007182 17.74197 15.65272 8.25040 0.000266 0.004682 -0.010774 16.71804 15.05966 6.92848 0.018810 0.009536 0.001482 19.21948 15.06591 4.25880 -0.007885 -0.020846 0.008427 20.54690 16.06123 7.38930 0.002683 0.023367 0.013444 19.24965 8.37124 4.93421 -0.019018 -0.011332 0.012100 20.07931 8.06542 7.20817 -0.011468 0.007259 -0.012857 15.70378 5.80472 5.82324 0.035949 -0.011481 0.006772 16.71086 7.30157 4.13720 0.032032 -0.067265 0.090897 15.69168 8.34837 8.35669 -0.059229 0.049377 0.026188 16.28702 5.97213 8.43264 -0.017230 -0.011782 -0.026175 18.05705 8.71051 9.78538 -0.021185 -0.118619 -0.030452 18.67424 7.15221 9.75807 -0.100126 0.079449 -0.032036 18.74389 5.41088 4.10802 0.053858 0.016654 -0.064782 18.29191 4.43641 5.38647 0.030370 -0.108495 0.053208 ----------------------------------------------------------------------------------- total drift: 0.041498 -0.037581 0.018412 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8441706054 eV energy without entropy= -382.8948615742 energy(sigma->0) = -382.86106759 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.503 0.013 2.190 5 0.679 1.536 0.018 2.233 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.268 1.907 10 0.684 1.011 0.254 1.950 11 0.679 0.984 0.237 1.900 12 0.669 0.984 0.351 2.004 13 0.672 0.959 0.318 1.949 14 0.674 0.965 0.274 1.913 15 0.679 0.979 0.236 1.894 16 0.680 0.980 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.212 19 1.242 2.954 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.937 0.010 4.191 22 1.234 2.980 0.005 4.218 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.201 25 0.974 2.210 0.006 3.190 26 0.963 2.243 0.014 3.221 27 0.977 2.198 0.014 3.190 28 0.975 2.199 0.006 3.180 29 0.961 2.231 0.014 3.206 30 0.964 2.241 0.014 3.219 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 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 0.150 0.001 0.000 0.150 45 0.155 0.001 0.000 0.156 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.153 0.003 0.000 0.156 51 0.157 0.004 0.000 0.161 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.146 0.006 0.000 0.152 55 0.168 0.002 0.000 0.170 56 0.162 0.002 0.000 0.165 57 0.157 0.002 0.000 0.159 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 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 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.153 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.165 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.85 3.07 92.04 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 717.721 User time (sec): 646.942 System time (sec): 70.779 Elapsed time (sec): 720.602 Maximum memory used (kb): 1311440. Average memory used (kb): N/A Minor page faults: 386367 Major page faults: 0 Voluntary context switches: 12976