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 01:10:19 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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.272 0.525 0.170- 33 0.98 7 1.65 18 0.299 0.512 0.339- 9 1.65 7 1.65 19 0.183 0.563 0.135- 40 0.97 8 1.68 20 0.123 0.598 0.256- 41 0.97 8 1.67 21 0.613 0.582 0.345- 54 0.98 12 1.65 22 0.635 0.499 0.479- 14 1.64 12 1.65 23 0.648 0.713 0.348- 61 0.97 13 1.68 24 0.700 0.765 0.474- 62 0.97 13 1.67 25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76 26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.601 0.368 0.470- 14 1.74 15 1.76 16 1.76 29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72 30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73 31 0.193 0.500 0.368- 1 1.10 32 0.213 0.580 0.334- 1 1.10 33 0.246 0.545 0.139- 17 0.98 34 0.252 0.376 0.327- 2 1.10 35 0.289 0.380 0.234- 2 1.10 36 0.230 0.381 0.216- 2 1.10 37 0.100 0.464 0.161- 3 1.10 38 0.111 0.440 0.273- 3 1.10 39 0.149 0.418 0.187- 3 1.10 40 0.164 0.586 0.091- 19 0.97 41 0.095 0.586 0.282- 20 0.97 42 0.367 0.561 0.254- 9 1.49 43 0.349 0.600 0.405- 9 1.49 44 0.464 0.424 0.397- 10 1.50 45 0.442 0.459 0.248- 10 1.49 46 0.333 0.375 0.428- 11 1.49 47 0.404 0.390 0.508- 11 1.49 48 0.304 0.478 0.543- 26 1.02 49 0.352 0.492 0.598- 26 1.02 50 0.485 0.571 0.305- 27 1.02 51 0.467 0.578 0.411- 27 1.02 52 0.651 0.639 0.576- 4 1.10 53 0.689 0.618 0.490- 4 1.10 54 0.626 0.624 0.323- 21 0.98 55 0.559 0.569 0.576- 5 1.10 56 0.536 0.542 0.472- 5 1.10 57 0.544 0.629 0.493- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.780 0.576- 6 1.10 60 0.573 0.750 0.488- 6 1.10 61 0.656 0.750 0.310- 23 0.97 62 0.701 0.800 0.518- 24 0.97 63 0.657 0.416 0.355- 14 1.50 64 0.685 0.400 0.506- 14 1.49 65 0.539 0.287 0.414- 15 1.49 66 0.573 0.362 0.301- 15 1.49 67 0.539 0.415 0.582- 16 1.49 68 0.559 0.296 0.588- 16 1.49 69 0.618 0.433 0.678- 29 1.02 70 0.638 0.355 0.676- 29 1.02 71 0.641 0.268 0.299- 30 1.02 72 0.626 0.219 0.385- 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) 0.205074310 0.528729290 0.309833350 0.257054910 0.398575510 0.261008640 0.126849130 0.457475610 0.211098720 0.655098210 0.637083040 0.502819250 0.558528470 0.579414230 0.504072920 0.605164380 0.774225880 0.502729540 0.259010480 0.491757750 0.268070250 0.158371560 0.537211230 0.228863510 0.350506140 0.540946830 0.344096120 0.439647370 0.476429280 0.344809080 0.364875140 0.423842800 0.468520950 0.615609910 0.573255900 0.454947550 0.652740290 0.723747810 0.458010630 0.645916570 0.420661260 0.451306220 0.581086890 0.319210710 0.380892130 0.575889550 0.365128600 0.575670560 0.271624380 0.524858200 0.170266160 0.299024140 0.511982630 0.338979090 0.182872680 0.562979260 0.134560920 0.123048470 0.598378000 0.255776210 0.613299730 0.581566410 0.345303700 0.635338740 0.498527360 0.479211140 0.648418490 0.713001920 0.347505530 0.700347920 0.765138510 0.473618220 0.385243880 0.478032860 0.385703410 0.335716000 0.461600980 0.553919760 0.461626660 0.556127780 0.350995040 0.600617720 0.368477240 0.469508000 0.611145020 0.383918980 0.662808430 0.616048470 0.256548550 0.343591100 0.193484080 0.500100420 0.368307130 0.212937640 0.579550090 0.334003230 0.246098950 0.544942290 0.139472280 0.251903670 0.375562230 0.326829980 0.288772500 0.379523290 0.234248800 0.230286900 0.381450490 0.216315790 0.100336940 0.463684000 0.161035700 0.111314910 0.439738760 0.273289360 0.149269790 0.417683810 0.187477580 0.164397890 0.586126360 0.091365200 0.094670140 0.585989640 0.281848440 0.366872080 0.560905440 0.254224250 0.349352200 0.599765950 0.405126450 0.463669610 0.424051910 0.397426580 0.441773590 0.459126870 0.248072060 0.333382790 0.374671410 0.428250510 0.404323680 0.389559480 0.507805700 0.304102870 0.478101870 0.542969630 0.351710570 0.492018860 0.597901230 0.484506960 0.571118800 0.305065210 0.467451410 0.578352770 0.410883390 0.650978870 0.638649370 0.575904650 0.689173600 0.618345660 0.490380660 0.625636770 0.623906830 0.323454650 0.558663600 0.569476330 0.576202120 0.536495830 0.542449510 0.472248520 0.544086160 0.629364360 0.493158170 0.604406860 0.824645390 0.473305300 0.607214030 0.779741640 0.575670530 0.573099520 0.750058260 0.487514220 0.656473310 0.750388580 0.309554440 0.700707090 0.800163160 0.518261000 0.657464060 0.415591380 0.354562640 0.685111720 0.400278650 0.506129250 0.539277930 0.287286430 0.413782550 0.572873980 0.362119660 0.301346710 0.538727190 0.414528990 0.582188680 0.558734020 0.295702500 0.587672690 0.617705040 0.432538260 0.677839260 0.638171000 0.354798870 0.676024040 0.640665490 0.267622320 0.299367880 0.625597030 0.218787590 0.384825540 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) 0.20507431 0.52872929 0.30983335 0.25705491 0.39857551 0.26100864 0.12684913 0.45747561 0.21109872 0.65509821 0.63708304 0.50281925 0.55852847 0.57941423 0.50407292 0.60516438 0.77422588 0.50272954 0.25901048 0.49175775 0.26807025 0.15837156 0.53721123 0.22886351 0.35050614 0.54094683 0.34409612 0.43964737 0.47642928 0.34480908 0.36487514 0.42384280 0.46852095 0.61560991 0.57325590 0.45494755 0.65274029 0.72374781 0.45801063 0.64591657 0.42066126 0.45130622 0.58108689 0.31921071 0.38089213 0.57588955 0.36512860 0.57567056 0.27162438 0.52485820 0.17026616 0.29902414 0.51198263 0.33897909 0.18287268 0.56297926 0.13456092 0.12304847 0.59837800 0.25577621 0.61329973 0.58156641 0.34530370 0.63533874 0.49852736 0.47921114 0.64841849 0.71300192 0.34750553 0.70034792 0.76513851 0.47361822 0.38524388 0.47803286 0.38570341 0.33571600 0.46160098 0.55391976 0.46162666 0.55612778 0.35099504 0.60061772 0.36847724 0.46950800 0.61114502 0.38391898 0.66280843 0.61604847 0.25654855 0.34359110 0.19348408 0.50010042 0.36830713 0.21293764 0.57955009 0.33400323 0.24609895 0.54494229 0.13947228 0.25190367 0.37556223 0.32682998 0.28877250 0.37952329 0.23424880 0.23028690 0.38145049 0.21631579 0.10033694 0.46368400 0.16103570 0.11131491 0.43973876 0.27328936 0.14926979 0.41768381 0.18747758 0.16439789 0.58612636 0.09136520 0.09467014 0.58598964 0.28184844 0.36687208 0.56090544 0.25422425 0.34935220 0.59976595 0.40512645 0.46366961 0.42405191 0.39742658 0.44177359 0.45912687 0.24807206 0.33338279 0.37467141 0.42825051 0.40432368 0.38955948 0.50780570 0.30410287 0.47810187 0.54296963 0.35171057 0.49201886 0.59790123 0.48450696 0.57111880 0.30506521 0.46745141 0.57835277 0.41088339 0.65097887 0.63864937 0.57590465 0.68917360 0.61834566 0.49038066 0.62563677 0.62390683 0.32345465 0.55866360 0.56947633 0.57620212 0.53649583 0.54244951 0.47224852 0.54408616 0.62936436 0.49315817 0.60440686 0.82464539 0.47330530 0.60721403 0.77974164 0.57567053 0.57309952 0.75005826 0.48751422 0.65647331 0.75038858 0.30955444 0.70070709 0.80016316 0.51826100 0.65746406 0.41559138 0.35456264 0.68511172 0.40027865 0.50612925 0.53927793 0.28728643 0.41378255 0.57287398 0.36211966 0.30134671 0.53872719 0.41452899 0.58218868 0.55873402 0.29570250 0.58767269 0.61770504 0.43253826 0.67783926 0.63817100 0.35479887 0.67602404 0.64066549 0.26762232 0.29936788 0.62559703 0.21878759 0.38482554 position of ions in cartesian coordinates (Angst): 6.15222930 10.57458580 4.64750025 7.71164730 7.97151020 3.91512960 3.80547390 9.14951220 3.16648080 19.65294630 12.74166080 7.54228875 16.75585410 11.58828460 7.56109380 18.15493140 15.48451760 7.54094310 7.77031440 9.83515500 4.02105375 4.75114680 10.74422460 3.43295265 10.51518420 10.81893660 5.16144180 13.18942110 9.52858560 5.17213620 10.94625420 8.47685600 7.02781425 18.46829730 11.46511800 6.82421325 19.58220870 14.47495620 6.87015945 19.37749710 8.41322520 6.76959330 17.43260670 6.38421420 5.71338195 17.27668650 7.30257200 8.63505840 8.14873140 10.49716400 2.55399240 8.97072420 10.23965260 5.08468635 5.48618040 11.25958520 2.01841380 3.69145410 11.96756000 3.83664315 18.39899190 11.63132820 5.17955550 19.06016220 9.97054720 7.18816710 19.45255470 14.26003840 5.21258295 21.01043760 15.30277020 7.10427330 11.55731640 9.56065720 5.78555115 10.07148000 9.23201960 8.30879640 13.84879980 11.12255560 5.26492560 18.01853160 7.36954480 7.04262000 18.33435060 7.67837960 9.94212645 18.48145410 5.13097100 5.15386650 5.80452240 10.00200840 5.52460695 6.38812920 11.59100180 5.01004845 7.38296850 10.89884580 2.09208420 7.55711010 7.51124460 4.90244970 8.66317500 7.59046580 3.51373200 6.90860700 7.62900980 3.24473685 3.01010820 9.27368000 2.41553550 3.33944730 8.79477520 4.09934040 4.47809370 8.35367620 2.81216370 4.93193670 11.72252720 1.37047800 2.84010420 11.71979280 4.22772660 11.00616240 11.21810880 3.81336375 10.48056600 11.99531900 6.07689675 13.91008830 8.48103820 5.96139870 13.25320770 9.18253740 3.72108090 10.00148370 7.49342820 6.42375765 12.12971040 7.79118960 7.61708550 9.12308610 9.56203740 8.14454445 10.55131710 9.84037720 8.96851845 14.53520880 11.42237600 4.57597815 14.02354230 11.56705540 6.16325085 19.52936610 12.77298740 8.63856975 20.67520800 12.36691320 7.35570990 18.76910310 12.47813660 4.85181975 16.75990800 11.38952660 8.64303180 16.09487490 10.84899020 7.08372780 16.32258480 12.58728720 7.39737255 18.13220580 16.49290780 7.09957950 18.21642090 15.59483280 8.63505795 17.19298560 15.00116520 7.31271330 19.69419930 15.00777160 4.64331660 21.02121270 16.00326320 7.77391500 19.72392180 8.31182760 5.31843960 20.55335160 8.00557300 7.59193875 16.17833790 5.74572860 6.20673825 17.18621940 7.24239320 4.52020065 16.16181570 8.29057980 8.73283020 16.76202060 5.91405000 8.81509035 18.53115120 8.65076520 10.16758890 19.14513000 7.09597740 10.14036060 19.21996470 5.35244640 4.49051820 18.76791090 4.37575180 5.77238310 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2392 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448067E+04 (-0.4419338E+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 = 13993.73228971 -Hartree energ DENC = -19512.14318203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78167106 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00858962 eigenvalues EBANDS = -1103.16192793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.06739262 eV energy without entropy = 1448.05880300 energy(sigma->0) = 1448.06452941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223601E+04 (-0.1146967E+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 = 13993.73228971 -Hartree energ DENC = -19512.14318203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78167106 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05708714 eigenvalues EBANDS = -2326.81105647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.46676160 eV energy without entropy = 224.40967445 energy(sigma->0) = 224.44773255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5873234E+03 (-0.5841925E+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 = 13993.73228971 -Hartree energ DENC = -19512.14318203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78167106 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03527105 eigenvalues EBANDS = -2914.11261826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.85661629 eV energy without entropy = -362.89188734 energy(sigma->0) = -362.86837330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7060462E+02 (-0.7036742E+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 = 13993.73228971 -Hartree energ DENC = -19512.14318203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78167106 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03933449 eigenvalues EBANDS = -2984.72129801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46123259 eV energy without entropy = -433.50056708 energy(sigma->0) = -433.47434409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584068E+01 (-0.1581478E+01) number of electron 184.0000036 magnetization augmentation part 8.2859695 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01 rms(prec ) = 0.44212E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -19512.14318203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78167106 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03954089 eigenvalues EBANDS = -2986.30557281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.04530100 eV energy without entropy = -435.08484189 energy(sigma->0) = -435.05848130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595952E+02 (-0.1480062E+02) number of electron 184.0000031 magnetization augmentation part 6.3918296 magnetization Broyden mixing: rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -19940.85519328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09013497 PAW double counting = 10122.75781537 -9977.26636021 entropy T*S EENTRO = 0.05022317 eigenvalues EBANDS = -2531.83639690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.08578156 eV energy without entropy = -389.13600473 energy(sigma->0) = -389.10252261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468102E+01 (-0.1336890E+01) number of electron 184.0000031 magnetization augmentation part 6.1006481 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20083.64339803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.30019436 PAW double counting = 15015.09991172 -14870.32976430 entropy T*S EENTRO = 0.03197051 eigenvalues EBANDS = -2393.05058926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.61767969 eV energy without entropy = -385.64965020 energy(sigma->0) = -385.62833653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1478292E+01 (-0.2018978E+00) number of electron 184.0000032 magnetization augmentation part 6.1958907 magnetization Broyden mixing: rms(total) = 0.42910E+00 rms(broyden)= 0.42903E+00 rms(prec ) = 0.44837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.2701 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20157.05593797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.30351771 PAW double counting = 17243.03418225 -17098.47536121 entropy T*S EENTRO = 0.04898000 eigenvalues EBANDS = -2321.96876358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13938750 eV energy without entropy = -384.18836750 energy(sigma->0) = -384.15571417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5492944E+00 (-0.1061210E+00) number of electron 184.0000030 magnetization augmentation part 6.1677490 magnetization Broyden mixing: rms(total) = 0.11665E+00 rms(broyden)= 0.11649E+00 rms(prec ) = 0.13582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3170 2.3178 1.0417 1.0417 0.8667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20239.63340103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.47927044 PAW double counting = 18918.30531440 -18774.05257842 entropy T*S EENTRO = 0.03748274 eigenvalues EBANDS = -2242.70017656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59009312 eV energy without entropy = -383.62757587 energy(sigma->0) = -383.60258737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6347594E-01 (-0.1847096E-01) number of electron 184.0000031 magnetization augmentation part 6.1568469 magnetization Broyden mixing: rms(total) = 0.11117E+00 rms(broyden)= 0.11104E+00 rms(prec ) = 0.12892E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1643 2.2821 1.1963 0.9082 0.9082 0.5269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20257.53339055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98504192 PAW double counting = 19004.30523322 -18860.02773373 entropy T*S EENTRO = 0.05011166 eigenvalues EBANDS = -2225.27987501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52661718 eV energy without entropy = -383.57672884 energy(sigma->0) = -383.54332106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1906789E-01 (-0.2861711E-01) number of electron 184.0000030 magnetization augmentation part 6.1580274 magnetization Broyden mixing: rms(total) = 0.93237E-01 rms(broyden)= 0.92957E-01 rms(prec ) = 0.11014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 2.2479 1.3554 1.0676 1.0676 0.8792 0.2830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20264.30516141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.07097502 PAW double counting = 18986.32192311 -18842.01131518 entropy T*S EENTRO = 0.05575864 eigenvalues EBANDS = -2218.61372477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50754929 eV energy without entropy = -383.56330793 energy(sigma->0) = -383.52613550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1859223E-01 (-0.1795484E-01) number of electron 184.0000032 magnetization augmentation part 6.1580621 magnetization Broyden mixing: rms(total) = 0.10674E+00 rms(broyden)= 0.10648E+00 rms(prec ) = 0.12084E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 2.1670 1.6879 1.0600 1.0600 0.6047 0.6047 0.3122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20278.72753729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32948007 PAW double counting = 18987.44187022 -18843.08075261 entropy T*S EENTRO = 0.05480380 eigenvalues EBANDS = -2204.48081656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48895706 eV energy without entropy = -383.54376086 energy(sigma->0) = -383.50722500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1631444E-01 (-0.4289289E-02) number of electron 184.0000030 magnetization augmentation part 6.1543497 magnetization Broyden mixing: rms(total) = 0.65606E-01 rms(broyden)= 0.65258E-01 rms(prec ) = 0.78936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1374 2.2847 2.2847 1.1162 1.1162 0.8772 0.5726 0.5726 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20285.28033543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45245292 PAW double counting = 18981.28705389 -18836.91124506 entropy T*S EENTRO = 0.05240151 eigenvalues EBANDS = -2198.04696576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47264263 eV energy without entropy = -383.52504414 energy(sigma->0) = -383.49010980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1600518E-01 (-0.2367051E-02) number of electron 184.0000031 magnetization augmentation part 6.1529371 magnetization Broyden mixing: rms(total) = 0.30067E-01 rms(broyden)= 0.29889E-01 rms(prec ) = 0.40520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1620 2.5841 2.5841 1.0791 1.0791 0.8925 0.8925 0.5350 0.5350 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20304.15778523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76208027 PAW double counting = 18966.54903123 -18822.12560276 entropy T*S EENTRO = 0.05091260 eigenvalues EBANDS = -2179.50926885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45663745 eV energy without entropy = -383.50755004 energy(sigma->0) = -383.47360831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1802279E-02 (-0.1196789E-02) number of electron 184.0000031 magnetization augmentation part 6.1493288 magnetization Broyden mixing: rms(total) = 0.18636E-01 rms(broyden)= 0.18575E-01 rms(prec ) = 0.27534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1561 2.8425 2.6080 1.1552 1.1552 0.9482 0.7288 0.7288 0.5587 0.5587 0.2771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20317.08009019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96498032 PAW double counting = 18956.87229161 -18812.42880881 entropy T*S EENTRO = 0.04906528 eigenvalues EBANDS = -2166.80626867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45483517 eV energy without entropy = -383.50390044 energy(sigma->0) = -383.47119026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5102305E-02 (-0.7158037E-03) number of electron 184.0000031 magnetization augmentation part 6.1489415 magnetization Broyden mixing: rms(total) = 0.15687E-01 rms(broyden)= 0.15664E-01 rms(prec ) = 0.22097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1678 3.2101 2.5299 1.2001 1.2001 1.0464 0.8994 0.8994 0.5615 0.5615 0.2771 0.4598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20325.27236165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05414830 PAW double counting = 18943.56107344 -18799.10869376 entropy T*S EENTRO = 0.04992341 eigenvalues EBANDS = -2158.71802252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45993747 eV energy without entropy = -383.50986088 energy(sigma->0) = -383.47657861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6765420E-02 (-0.2685256E-03) number of electron 184.0000031 magnetization augmentation part 6.1491441 magnetization Broyden mixing: rms(total) = 0.13890E-01 rms(broyden)= 0.13873E-01 rms(prec ) = 0.18617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 3.9359 2.5128 1.5962 1.2527 1.2527 0.9347 0.9347 0.9554 0.5588 0.5588 0.2773 0.4496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20331.73596520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10342170 PAW double counting = 18928.98186515 -18784.52178782 entropy T*S EENTRO = 0.04952131 eigenvalues EBANDS = -2152.31775334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46670289 eV energy without entropy = -383.51622420 energy(sigma->0) = -383.48321000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1325460E-01 (-0.3749778E-03) number of electron 184.0000031 magnetization augmentation part 6.1484578 magnetization Broyden mixing: rms(total) = 0.68807E-02 rms(broyden)= 0.68679E-02 rms(prec ) = 0.94635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3491 4.7246 2.5337 2.1711 1.3420 1.1043 1.1043 0.8918 0.8918 0.9370 0.5569 0.5569 0.2773 0.4468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20342.02665578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17427656 PAW double counting = 18913.05743501 -18768.59278398 entropy T*S EENTRO = 0.04992818 eigenvalues EBANDS = -2142.11615279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47995749 eV energy without entropy = -383.52988567 energy(sigma->0) = -383.49660022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8591406E-02 (-0.1749714E-03) number of electron 184.0000031 magnetization augmentation part 6.1485471 magnetization Broyden mixing: rms(total) = 0.50028E-02 rms(broyden)= 0.49971E-02 rms(prec ) = 0.64675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 5.1254 2.4733 2.4733 1.2557 1.1334 1.1334 0.9658 0.9658 0.8335 0.8335 0.5576 0.5576 0.2773 0.4449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20346.29432985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19034527 PAW double counting = 18909.37180302 -18764.90690163 entropy T*S EENTRO = 0.04971113 eigenvalues EBANDS = -2137.87317215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48854890 eV energy without entropy = -383.53826003 energy(sigma->0) = -383.50511928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6342027E-02 (-0.5850777E-04) number of electron 184.0000031 magnetization augmentation part 6.1480839 magnetization Broyden mixing: rms(total) = 0.54203E-02 rms(broyden)= 0.54099E-02 rms(prec ) = 0.63566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 5.7983 2.6591 2.5284 1.2383 1.1928 1.1928 1.0315 1.0315 0.9460 0.9460 0.8154 0.5577 0.5577 0.2773 0.4453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20347.89286250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19233055 PAW double counting = 18915.23695521 -18770.77343612 entropy T*S EENTRO = 0.04977855 eigenvalues EBANDS = -2136.28165193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49489093 eV energy without entropy = -383.54466948 energy(sigma->0) = -383.51148378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4766719E-02 (-0.1958607E-04) number of electron 184.0000031 magnetization augmentation part 6.1481077 magnetization Broyden mixing: rms(total) = 0.31784E-02 rms(broyden)= 0.31760E-02 rms(prec ) = 0.39249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 6.4798 3.0411 2.4026 2.0494 1.1893 1.1893 1.0321 1.0321 0.9315 0.9315 0.8069 0.8069 0.5575 0.5575 0.2773 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20349.24596733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19038699 PAW double counting = 18919.14875521 -18774.68425187 entropy T*S EENTRO = 0.04984864 eigenvalues EBANDS = -2134.93242459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49965765 eV energy without entropy = -383.54950629 energy(sigma->0) = -383.51627386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5424420E-02 (-0.3505019E-04) number of electron 184.0000031 magnetization augmentation part 6.1481459 magnetization Broyden mixing: rms(total) = 0.14041E-02 rms(broyden)= 0.13957E-02 rms(prec ) = 0.18796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 7.1533 3.3806 2.3497 2.1294 1.2036 1.2036 0.9691 0.9691 1.0662 1.0662 0.8691 0.8691 0.7620 0.5575 0.5575 0.2773 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.01082168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18131115 PAW double counting = 18923.89023425 -18779.42474653 entropy T*S EENTRO = 0.04982490 eigenvalues EBANDS = -2134.16487947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50508207 eV energy without entropy = -383.55490697 energy(sigma->0) = -383.52169037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1926464E-02 (-0.5914769E-05) number of electron 184.0000031 magnetization augmentation part 6.1480039 magnetization Broyden mixing: rms(total) = 0.11216E-02 rms(broyden)= 0.11209E-02 rms(prec ) = 0.14627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5768 7.5700 3.7280 2.3100 2.3100 1.7891 1.0179 1.0179 1.1403 1.0654 1.0654 0.9052 0.9052 0.8598 0.8598 0.5576 0.5576 0.2773 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.31057312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17910579 PAW double counting = 18924.58901136 -18780.12364466 entropy T*S EENTRO = 0.04979506 eigenvalues EBANDS = -2133.86469827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50700853 eV energy without entropy = -383.55680359 energy(sigma->0) = -383.52360688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2000767E-02 (-0.1000350E-04) number of electron 184.0000031 magnetization augmentation part 6.1479824 magnetization Broyden mixing: rms(total) = 0.78596E-03 rms(broyden)= 0.78376E-03 rms(prec ) = 0.96597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6201 7.8781 4.3620 2.5533 2.5533 1.5346 1.5346 0.9732 0.9732 1.0956 1.0543 1.0543 0.8879 0.8879 0.8014 0.8014 0.5576 0.5576 0.2773 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.44935241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17484814 PAW double counting = 18923.97397100 -18779.50842383 entropy T*S EENTRO = 0.04979929 eigenvalues EBANDS = -2133.72384680 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50900930 eV energy without entropy = -383.55880858 energy(sigma->0) = -383.52560906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7893913E-03 (-0.3209018E-05) number of electron 184.0000031 magnetization augmentation part 6.1479287 magnetization Broyden mixing: rms(total) = 0.76217E-03 rms(broyden)= 0.76106E-03 rms(prec ) = 0.87309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6486 8.1315 4.6055 2.6712 2.6712 1.6611 1.6611 1.0258 1.0258 1.1798 1.1386 1.1386 0.9084 0.9084 0.8027 0.8021 0.8021 0.5576 0.5576 0.2773 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.50651000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17385411 PAW double counting = 18924.05498913 -18779.58945631 entropy T*S EENTRO = 0.04979499 eigenvalues EBANDS = -2133.66646592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50979869 eV energy without entropy = -383.55959368 energy(sigma->0) = -383.52639702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3778452E-03 (-0.1770755E-05) number of electron 184.0000031 magnetization augmentation part 6.1479886 magnetization Broyden mixing: rms(total) = 0.46053E-03 rms(broyden)= 0.45979E-03 rms(prec ) = 0.53272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6482 8.3282 5.0328 2.6243 2.6243 1.8069 1.8069 1.0151 1.0151 1.1500 1.1500 1.1443 0.8949 0.8949 0.8305 0.8305 0.8123 0.8123 0.5576 0.5576 0.2773 0.4454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.54766436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17358830 PAW double counting = 18923.04292971 -18778.57731602 entropy T*S EENTRO = 0.04980426 eigenvalues EBANDS = -2133.62551373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51017653 eV energy without entropy = -383.55998080 energy(sigma->0) = -383.52677796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1140787E-03 (-0.4865935E-06) number of electron 184.0000031 magnetization augmentation part 6.1479839 magnetization Broyden mixing: rms(total) = 0.40440E-03 rms(broyden)= 0.40410E-03 rms(prec ) = 0.45075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6361 8.3913 5.1693 2.6898 2.6520 1.7521 1.7521 1.0050 1.0050 1.2536 1.1277 1.1277 0.9947 0.9947 0.9240 0.9240 0.2773 0.5576 0.5576 0.4454 0.7872 0.7872 0.8202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.56211044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17355429 PAW double counting = 18923.36840519 -18778.90293509 entropy T*S EENTRO = 0.04980238 eigenvalues EBANDS = -2133.61100225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51029061 eV energy without entropy = -383.56009299 energy(sigma->0) = -383.52689141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7490165E-04 (-0.2103948E-06) number of electron 184.0000031 magnetization augmentation part 6.1479995 magnetization Broyden mixing: rms(total) = 0.40091E-03 rms(broyden)= 0.40033E-03 rms(prec ) = 0.44894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7055 8.5463 5.7415 3.1087 2.5199 2.1271 2.1271 1.3485 1.3485 1.0390 1.0390 1.1825 0.2773 0.9496 0.9496 0.5576 0.5576 0.4454 1.0110 1.0110 0.8730 0.8730 0.7971 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.56736666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17341165 PAW double counting = 18923.40776951 -18778.94233959 entropy T*S EENTRO = 0.04980510 eigenvalues EBANDS = -2133.60564082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51036551 eV energy without entropy = -383.56017061 energy(sigma->0) = -383.52696721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1082431E-03 (-0.6025471E-06) number of electron 184.0000031 magnetization augmentation part 6.1479585 magnetization Broyden mixing: rms(total) = 0.26337E-03 rms(broyden)= 0.26305E-03 rms(prec ) = 0.28555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6870 8.5541 6.0133 3.3238 2.4469 2.3301 1.7233 1.4408 1.1588 1.1588 1.2439 1.0314 1.0314 1.0866 1.0866 0.2773 0.5576 0.5576 0.9054 0.9054 0.4454 0.8122 0.8122 0.7926 0.7926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.58117388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17346052 PAW double counting = 18923.45321750 -18778.98789827 entropy T*S EENTRO = 0.04979686 eigenvalues EBANDS = -2133.59187180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51047376 eV energy without entropy = -383.56027062 energy(sigma->0) = -383.52707271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2101336E-04 (-0.1246699E-06) number of electron 184.0000031 magnetization augmentation part 6.1479513 magnetization Broyden mixing: rms(total) = 0.16769E-03 rms(broyden)= 0.16711E-03 rms(prec ) = 0.18288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6891 8.6422 6.0902 3.5415 2.4896 2.4896 1.6847 1.6847 1.2875 1.2875 1.0230 1.0230 0.2773 1.0937 1.0937 1.0773 0.5576 0.5576 0.4454 0.9182 0.9182 0.8729 0.8729 0.7873 0.7563 0.7563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.58776570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17352834 PAW double counting = 18923.33757365 -18778.87223465 entropy T*S EENTRO = 0.04980006 eigenvalues EBANDS = -2133.58539177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51049477 eV energy without entropy = -383.56029483 energy(sigma->0) = -383.52709479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1878655E-04 (-0.1220744E-06) number of electron 184.0000031 magnetization augmentation part 6.1479690 magnetization Broyden mixing: rms(total) = 0.13192E-03 rms(broyden)= 0.13176E-03 rms(prec ) = 0.14549E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7033 8.6653 6.3058 3.7848 2.5676 2.5676 1.7982 1.7982 1.2476 1.2476 0.2773 1.0095 1.0095 1.1355 1.1355 1.1124 1.0435 1.0435 0.5576 0.5576 0.9021 0.9021 0.4454 0.7838 0.7838 0.8024 0.8024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.59421530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17355361 PAW double counting = 18923.27501939 -18778.80962746 entropy T*S EENTRO = 0.04980238 eigenvalues EBANDS = -2133.57904150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51051356 eV energy without entropy = -383.56031594 energy(sigma->0) = -383.52711435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1697863E-04 (-0.4615189E-07) number of electron 184.0000031 magnetization augmentation part 6.1479686 magnetization Broyden mixing: rms(total) = 0.73749E-04 rms(broyden)= 0.73686E-04 rms(prec ) = 0.81953E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7399 8.7913 6.6564 4.4286 2.6834 2.5933 1.9881 1.6598 1.6598 1.2134 1.2134 1.0088 1.0088 1.1505 1.1505 0.2773 0.5576 0.5576 0.4454 0.9086 0.9086 0.9209 0.9209 0.9355 0.8556 0.8556 0.8136 0.8136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.60001517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17356040 PAW double counting = 18923.32752169 -18778.86213068 entropy T*S EENTRO = 0.04980209 eigenvalues EBANDS = -2133.57326417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51053054 eV energy without entropy = -383.56033262 energy(sigma->0) = -383.52713123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8858589E-05 (-0.3495897E-07) number of electron 184.0000031 magnetization augmentation part 6.1479686 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13993.73228971 -Hartree energ DENC = -20350.60352732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17356506 PAW double counting = 18923.33616043 -18778.87076162 entropy T*S EENTRO = 0.04980139 eigenvalues EBANDS = -2133.56977264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51053939 eV energy without entropy = -383.56034079 energy(sigma->0) = -383.52713986 -------------------------------------------------------------------------------------------------------- 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 -57.5898 2 -57.4257 3 -57.9705 4 -57.6515 5 -57.5685 6 -58.0257 7 -93.0717 8 -93.5263 9 -93.0564 10 -92.7914 11 -92.7786 12 -93.1766 13 -93.5791 14 -93.1361 15 -92.8289 16 -92.7978 17 -79.3721 18 -79.7157 19 -80.4339 20 -80.2505 21 -79.5029 22 -79.8117 23 -80.4999 24 -80.2999 25 -71.9824 26 -72.2311 27 -72.2538 28 -71.9452 29 -72.1618 30 -72.3325 31 -41.7068 32 -41.6131 33 -43.4153 34 -41.2223 35 -41.1767 36 -41.2826 37 -41.7673 38 -41.8015 39 -41.7374 40 -44.7570 41 -44.6920 42 -39.7637 43 -39.7398 44 -39.7015 45 -39.7721 46 -39.7217 47 -39.8091 48 -42.9242 49 -42.9416 50 -42.9186 51 -42.9687 52 -41.7684 53 -41.6812 54 -43.5387 55 -41.3799 56 -41.3175 57 -41.4598 58 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-5.8989 2.00001 89 -5.3995 2.05846 90 -5.3923 2.05226 91 -5.3509 1.98142 92 -5.3270 1.90785 93 -0.8344 -0.00000 94 -0.7669 -0.00000 95 -0.3734 -0.00000 96 -0.3363 -0.00000 97 -0.2049 -0.00000 98 -0.1085 -0.00000 99 -0.0584 -0.00000 100 -0.0376 -0.00000 101 0.1425 0.00000 102 0.2415 0.00000 103 0.2851 0.00000 104 0.3367 0.00000 105 0.3763 0.00000 106 0.4070 0.00000 107 0.5143 0.00000 108 0.5235 0.00000 109 0.5457 0.00000 110 0.6037 0.00000 111 0.6377 0.00000 112 0.6621 0.00000 113 0.6754 0.00000 114 0.7001 0.00000 115 0.7516 0.00000 116 0.7668 0.00000 117 0.8003 0.00000 118 0.8180 0.00000 119 0.8315 0.00000 120 0.8476 0.00000 121 0.9065 0.00000 122 0.9206 0.00000 123 0.9228 0.00000 124 1.0396 0.00000 125 1.0509 0.00000 126 1.0828 0.00000 127 1.0968 0.00000 128 1.1123 0.00000 129 1.1475 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435 -0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009 -0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003 0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642 total augmentation occupancy for first ion, spin component: 1 7.248 -3.070 0.101 0.203 -0.035 0.015 0.032 -0.006 -3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5045.19401 3706.90283 5241.62255 607.14932 -453.69680 1366.54116 Hartree 7036.52071 5836.86707 7477.21564 508.42042 -380.79638 1321.89804 E(xc) -723.82558 -724.06281 -723.87533 0.28196 -0.29703 -0.09480 Local -14073.52101-11532.83970-14685.82804 -1107.52379 812.78839 -2690.37396 n-local -65.30371 -62.99063 -64.62581 -0.07142 -0.29890 -1.37771 augment 10.96973 10.21081 10.07029 -0.36323 1.46811 -0.04851 Kinetic 2746.06533 2742.10313 2721.50284 -7.71982 20.76246 3.37950 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.1377696 -11.0465571 -11.1551200 0.1734328 -0.0701443 -0.0762740 in kB -1.9827424 -1.9665048 -1.9858311 0.0308745 -0.0124871 -0.0135783 external PRESSURE = -1.9783595 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.949E+02 -.309E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 -.186E-04 -.268E-04 0.347E-04 0.536E+02 0.182E+03 0.275E+02 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-.354E-04 -.276E+02 -.580E+02 -.549E+02 0.290E+02 0.648E+02 0.565E+02 -.132E+01 -.685E+01 -.167E+01 -.145E-05 -.140E-04 -.270E-04 -.752E+02 0.571E+02 -.447E+02 0.808E+02 -.612E+02 0.462E+02 -.566E+01 0.413E+01 -.148E+01 -.751E-05 0.911E-05 -.388E-04 -.699E+02 0.114E+02 0.647E+02 0.750E+02 -.991E+01 -.694E+02 -.516E+01 -.154E+01 0.478E+01 -.260E-04 0.203E-04 0.424E-04 -.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.144E-04 0.621E-04 -.972E-05 ----------------------------------------------------------------------------------------------- 0.393E+02 -.588E+02 -.322E+02 0.313E-12 0.313E-12 -.163E-12 -.393E+02 0.588E+02 0.322E+02 0.561E-03 -.153E-02 -.142E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15223 10.57459 4.64750 0.004524 0.000846 -0.001249 7.71165 7.97151 3.91513 -0.001008 -0.004829 0.003844 3.80547 9.14951 3.16648 -0.001002 0.001311 0.000803 19.65295 12.74166 7.54229 0.004922 0.009386 0.000431 16.75585 11.58828 7.56109 0.004572 -0.000375 0.007125 18.15493 15.48452 7.54094 -0.000406 0.000759 0.000514 7.77031 9.83515 4.02105 0.002708 -0.004305 -0.005836 4.75115 10.74422 3.43295 -0.001723 -0.001355 0.000452 10.51518 10.81894 5.16144 -0.009948 -0.006392 -0.001405 13.18942 9.52859 5.17214 0.006148 -0.000845 0.001686 10.94625 8.47686 7.02781 -0.001568 -0.008505 -0.002904 18.46830 11.46512 6.82421 0.005820 0.000485 0.005405 19.58221 14.47496 6.87016 -0.008111 -0.000375 -0.007386 19.37750 8.41323 6.76959 0.025882 0.006514 0.017425 17.43261 6.38421 5.71338 -0.022328 0.039883 0.010017 17.27669 7.30257 8.63506 0.050704 0.010590 0.115329 8.14873 10.49716 2.55399 -0.000311 -0.006012 -0.003784 8.97072 10.23965 5.08469 0.000830 0.000687 -0.000865 5.48618 11.25959 2.01841 -0.003263 -0.002716 -0.003470 3.69145 11.96756 3.83664 -0.000052 -0.001170 0.004779 18.39899 11.63133 5.17956 -0.010144 0.001181 0.003269 19.06016 9.97055 7.18817 0.001809 0.004209 -0.004379 19.45255 14.26004 5.21258 0.001303 0.001866 0.003353 21.01044 15.30277 7.10427 0.002386 0.004502 -0.004462 11.55732 9.56066 5.78555 -0.002637 0.000441 0.006734 10.07148 9.23202 8.30880 -0.001922 0.000043 0.001418 13.84880 11.12256 5.26493 0.002569 0.003011 -0.004702 18.01853 7.36954 7.04262 -0.004625 -0.023229 -0.068975 18.33435 7.67838 9.94213 -0.013335 -0.003038 -0.029353 18.48145 5.13097 5.15387 0.002230 -0.012456 -0.009567 5.80452 10.00201 5.52461 -0.002279 0.001629 0.000735 6.38813 11.59100 5.01005 0.000132 0.004980 -0.002306 7.38297 10.89885 2.09208 0.001389 -0.000165 -0.002197 7.55711 7.51124 4.90245 -0.003383 -0.004371 0.004015 8.66318 7.59047 3.51373 -0.001304 0.001055 0.001880 6.90861 7.62901 3.24474 -0.002499 0.003894 -0.000355 3.01011 9.27368 2.41554 0.000077 0.000871 -0.000032 3.33945 8.79478 4.09934 -0.003119 0.000643 -0.001937 4.47809 8.35368 2.81216 -0.003749 -0.000036 0.000689 4.93194 11.72253 1.37048 -0.005188 0.001824 -0.000490 2.84010 11.71979 4.22773 -0.001466 -0.002418 0.003056 11.00616 11.21811 3.81336 0.005946 0.005729 -0.004392 10.48057 11.99532 6.07690 0.001233 0.008762 0.007873 13.91009 8.48104 5.96140 -0.001032 -0.004996 -0.003274 13.25321 9.18254 3.72108 -0.002786 -0.007014 -0.011221 10.00148 7.49343 6.42376 0.007213 0.004516 -0.000943 12.12971 7.79119 7.61709 0.003746 0.000721 -0.001203 9.12309 9.56204 8.14454 -0.004309 -0.004015 -0.005268 10.55132 9.84038 8.96852 -0.001297 0.003906 0.002615 14.53521 11.42238 4.57598 0.003513 -0.004772 -0.009232 14.02354 11.56706 6.16325 -0.009194 -0.000741 -0.000534 19.52937 12.77299 8.63857 0.002229 -0.001220 -0.000133 20.67521 12.36691 7.35571 0.004157 0.003740 -0.002863 18.76910 12.47814 4.85182 -0.001932 -0.002032 0.001831 16.75991 11.38953 8.64303 -0.001520 0.003467 0.011666 16.09487 10.84899 7.08373 0.006494 -0.007170 0.007902 16.32258 12.58729 7.39737 0.000012 -0.000289 0.002710 18.13221 16.49291 7.09958 0.001087 0.000321 0.001071 18.21642 15.59483 8.63506 -0.000701 0.003849 0.000397 17.19299 15.00117 7.31271 0.000360 0.002660 0.002469 19.69420 15.00777 4.64332 0.001143 -0.002955 0.001107 21.02121 16.00326 7.77392 -0.000803 0.002621 0.000485 19.72392 8.31183 5.31844 -0.002966 -0.000051 0.001003 20.55335 8.00557 7.59194 -0.001529 0.002052 -0.003256 16.17834 5.74573 6.20674 0.006212 0.005108 -0.000728 17.18622 7.24239 4.52020 0.004814 -0.002470 0.006231 16.16182 8.29058 8.73283 -0.010036 -0.003139 -0.004180 16.76202 5.91405 8.81509 0.001613 -0.004735 -0.008221 18.53115 8.65077 10.16759 -0.007171 -0.024683 -0.010795 19.14513 7.09598 10.14036 -0.021313 0.017483 -0.007507 19.21996 5.35245 4.49052 0.005010 0.001051 -0.012433 18.76791 4.37575 5.77238 -0.000827 -0.013723 0.001521 ----------------------------------------------------------------------------------- total drift: -0.016780 -0.012790 0.024100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5105393948 eV energy without entropy= -383.5603407866 energy(sigma->0) = -383.52713986 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.678 0.984 0.238 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.196 0.006 3.177 29 0.961 2.239 0.014 3.214 30 0.964 2.233 0.014 3.211 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 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 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 0.161 54 0.148 0.006 0.000 0.154 55 0.162 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 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 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 727.199 User time (sec): 647.385 System time (sec): 79.814 Elapsed time (sec): 729.303 Maximum memory used (kb): 1307380. Average memory used (kb): N/A Minor page faults: 380963 Major page faults: 0 Voluntary context switches: 13781