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 05:39:21 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 0.229 0.524 0.349- 31 1.10 32 1.11 8 1.84 7 1.86 2 0.282 0.393 0.302- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.152 0.453 0.251- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.661 0.651 0.463- 53 1.09 52 1.25 12 1.60 13 1.97 5 0.596 0.600 0.580- 55 1.28 12 2.18 6 0.581 0.777 0.461- 59 1.11 60 1.11 58 1.11 13 1.94 7 0.282 0.487 0.308- 18 1.65 17 1.65 1 1.86 2 1.87 8 0.184 0.533 0.269- 20 1.65 19 1.67 1 1.84 3 1.87 9 0.371 0.537 0.379- 42 1.44 43 1.53 18 1.65 25 1.78 10 0.432 0.450 0.314- 45 1.62 25 1.92 11 0.386 0.415 0.513- 46 1.52 47 1.52 25 1.71 26 1.75 12 0.627 0.591 0.448- 4 1.60 52 1.66 22 1.78 21 2.12 5 2.18 13 0.634 0.733 0.415- 24 1.67 23 1.68 6 1.94 4 1.97 14 0.624 0.422 0.414- 64 1.47 63 1.54 22 1.64 28 1.77 15 0.557 0.324 0.343- 65 1.49 66 1.50 28 1.69 30 1.77 16 0.553 0.368 0.541- 67 1.50 68 1.52 29 1.64 28 1.84 17 0.295 0.516 0.208- 33 0.99 7 1.65 18 0.318 0.514 0.382- 7 1.65 9 1.65 19 0.208 0.562 0.176- 40 0.98 8 1.67 20 0.148 0.592 0.299- 41 0.98 8 1.65 21 0.576 0.594 0.349- 54 1.13 12 2.12 22 0.625 0.502 0.437- 14 1.64 12 1.78 23 0.627 0.717 0.306- 61 0.97 13 1.68 24 0.679 0.782 0.428- 62 0.96 13 1.67 25 0.395 0.460 0.418- 11 1.71 9 1.78 10 1.92 26 0.359 0.456 0.600- 48 1.00 49 1.01 11 1.75 27 0.384 0.578 0.221- 42 1.16 28 0.576 0.372 0.427- 15 1.69 14 1.77 16 1.84 29 0.589 0.387 0.619- 69 1.02 70 1.03 16 1.64 30 0.590 0.258 0.300- 72 1.00 71 1.01 15 1.77 31 0.218 0.496 0.408- 1 1.10 32 0.239 0.575 0.373- 1 1.11 33 0.271 0.540 0.178- 17 0.99 34 0.277 0.370 0.367- 2 1.10 35 0.314 0.374 0.276- 2 1.10 36 0.255 0.377 0.257- 2 1.10 37 0.125 0.460 0.201- 3 1.10 38 0.136 0.436 0.314- 3 1.10 39 0.174 0.412 0.228- 3 1.10 40 0.188 0.582 0.132- 19 0.98 41 0.119 0.579 0.324- 20 0.98 42 0.385 0.555 0.291- 27 1.16 9 1.44 43 0.376 0.594 0.446- 9 1.53 44 0.487 0.458 0.406- 45 0.455 0.400 0.243- 10 1.62 46 0.355 0.362 0.475- 11 1.52 47 0.429 0.385 0.547- 11 1.52 48 0.329 0.474 0.585- 26 1.00 49 0.375 0.488 0.640- 26 1.01 50 0.463 0.552 0.305- 51 0.338 0.603 0.282- 52 0.636 0.645 0.530- 4 1.25 12 1.66 53 0.697 0.644 0.460- 4 1.09 54 0.592 0.622 0.291- 21 1.13 55 0.587 0.617 0.660- 5 1.28 56 0.636 0.498 0.574- 57 0.546 0.602 0.499- 58 0.580 0.828 0.432- 6 1.11 59 0.583 0.784 0.534- 6 1.11 60 0.548 0.755 0.446- 6 1.11 61 0.631 0.755 0.265- 23 0.97 62 0.677 0.811 0.479- 24 0.96 63 0.633 0.419 0.312- 14 1.54 64 0.662 0.402 0.467- 14 1.47 65 0.514 0.291 0.375- 15 1.49 66 0.548 0.367 0.263- 15 1.50 67 0.517 0.419 0.560- 16 1.50 68 0.534 0.298 0.548- 16 1.52 69 0.592 0.435 0.639- 29 1.02 70 0.616 0.359 0.639- 29 1.03 71 0.615 0.272 0.258- 30 1.01 72 0.599 0.222 0.340- 30 1.00 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) 0.229482760 0.524383360 0.349408090 0.282006560 0.393346320 0.302321280 0.151914740 0.453167580 0.251141880 0.660786000 0.651125660 0.463293140 0.596479580 0.600374660 0.580131220 0.581378800 0.777215050 0.461236800 0.282308530 0.486654600 0.307668070 0.183639410 0.532749810 0.268719230 0.371088970 0.536670840 0.379278260 0.432095100 0.450457050 0.314313480 0.385881230 0.415448730 0.512722500 0.626589220 0.590765100 0.448132000 0.634033560 0.733223390 0.414641820 0.623737550 0.422183140 0.413581620 0.556547260 0.323569860 0.343194900 0.552562740 0.368191290 0.541027310 0.295410200 0.515751740 0.207983320 0.318224520 0.513608690 0.382367950 0.208280540 0.561747730 0.176320050 0.148066060 0.591732260 0.298932060 0.576242570 0.593983970 0.348889830 0.624729840 0.501985830 0.437346800 0.626583780 0.717427210 0.305565420 0.678727640 0.782405300 0.427625310 0.394839830 0.460481730 0.417805150 0.358513480 0.455636200 0.600383440 0.384139470 0.578174460 0.220729510 0.575508360 0.372269420 0.427192520 0.588800300 0.386765080 0.619072680 0.589896030 0.258479220 0.299559270 0.218486330 0.495693460 0.408211640 0.238852340 0.574992330 0.373013600 0.271169830 0.540443350 0.177986420 0.276511030 0.369579840 0.367212280 0.313512670 0.373583040 0.275871060 0.255245370 0.377180120 0.257377790 0.125400170 0.460105790 0.201379860 0.136135050 0.436415840 0.313799290 0.173654990 0.412364560 0.228184720 0.188379610 0.582292570 0.131965480 0.119343890 0.578620290 0.324068190 0.385464790 0.554589030 0.291020810 0.375757680 0.594168150 0.445688720 0.486608040 0.457529160 0.405604550 0.454627150 0.400077520 0.242765110 0.355089380 0.362270050 0.474809060 0.429161450 0.385143790 0.546720880 0.328547260 0.474444960 0.585011800 0.374858890 0.488326360 0.639640230 0.463332160 0.552438140 0.304820320 0.337782160 0.602578530 0.281975180 0.636079850 0.644835840 0.529773450 0.696645600 0.643651470 0.460276530 0.591793890 0.621888990 0.290921420 0.586876280 0.617238910 0.660109380 0.636035350 0.498124130 0.574265130 0.545790160 0.602248050 0.498691560 0.579869660 0.828189180 0.431558510 0.582638100 0.784441730 0.534236930 0.548476370 0.754896700 0.446326190 0.630853390 0.754561820 0.265025040 0.676858020 0.810673980 0.479370770 0.632505070 0.418575320 0.312396550 0.662481220 0.401964060 0.467417590 0.514445790 0.291456380 0.374560690 0.547613450 0.366977780 0.263268900 0.516685560 0.418895310 0.559506120 0.533617770 0.297938420 0.548132880 0.592135070 0.435302500 0.639054290 0.616002240 0.358908330 0.639405050 0.614536970 0.271995580 0.257621670 0.599323190 0.221726270 0.340177470 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) 0.22948276 0.52438336 0.34940809 0.28200656 0.39334632 0.30232128 0.15191474 0.45316758 0.25114188 0.66078600 0.65112566 0.46329314 0.59647958 0.60037466 0.58013122 0.58137880 0.77721505 0.46123680 0.28230853 0.48665460 0.30766807 0.18363941 0.53274981 0.26871923 0.37108897 0.53667084 0.37927826 0.43209510 0.45045705 0.31431348 0.38588123 0.41544873 0.51272250 0.62658922 0.59076510 0.44813200 0.63403356 0.73322339 0.41464182 0.62373755 0.42218314 0.41358162 0.55654726 0.32356986 0.34319490 0.55256274 0.36819129 0.54102731 0.29541020 0.51575174 0.20798332 0.31822452 0.51360869 0.38236795 0.20828054 0.56174773 0.17632005 0.14806606 0.59173226 0.29893206 0.57624257 0.59398397 0.34888983 0.62472984 0.50198583 0.43734680 0.62658378 0.71742721 0.30556542 0.67872764 0.78240530 0.42762531 0.39483983 0.46048173 0.41780515 0.35851348 0.45563620 0.60038344 0.38413947 0.57817446 0.22072951 0.57550836 0.37226942 0.42719252 0.58880030 0.38676508 0.61907268 0.58989603 0.25847922 0.29955927 0.21848633 0.49569346 0.40821164 0.23885234 0.57499233 0.37301360 0.27116983 0.54044335 0.17798642 0.27651103 0.36957984 0.36721228 0.31351267 0.37358304 0.27587106 0.25524537 0.37718012 0.25737779 0.12540017 0.46010579 0.20137986 0.13613505 0.43641584 0.31379929 0.17365499 0.41236456 0.22818472 0.18837961 0.58229257 0.13196548 0.11934389 0.57862029 0.32406819 0.38546479 0.55458903 0.29102081 0.37575768 0.59416815 0.44568872 0.48660804 0.45752916 0.40560455 0.45462715 0.40007752 0.24276511 0.35508938 0.36227005 0.47480906 0.42916145 0.38514379 0.54672088 0.32854726 0.47444496 0.58501180 0.37485889 0.48832636 0.63964023 0.46333216 0.55243814 0.30482032 0.33778216 0.60257853 0.28197518 0.63607985 0.64483584 0.52977345 0.69664560 0.64365147 0.46027653 0.59179389 0.62188899 0.29092142 0.58687628 0.61723891 0.66010938 0.63603535 0.49812413 0.57426513 0.54579016 0.60224805 0.49869156 0.57986966 0.82818918 0.43155851 0.58263810 0.78444173 0.53423693 0.54847637 0.75489670 0.44632619 0.63085339 0.75456182 0.26502504 0.67685802 0.81067398 0.47937077 0.63250507 0.41857532 0.31239655 0.66248122 0.40196406 0.46741759 0.51444579 0.29145638 0.37456069 0.54761345 0.36697778 0.26326890 0.51668556 0.41889531 0.55950612 0.53361777 0.29793842 0.54813288 0.59213507 0.43530250 0.63905429 0.61600224 0.35890833 0.63940505 0.61453697 0.27199558 0.25762167 0.59932319 0.22172627 0.34017747 position of ions in cartesian coordinates (Angst): 6.88448280 10.48766720 5.24112135 8.46019680 7.86692640 4.53481920 4.55744220 9.06335160 3.76712820 19.82358000 13.02251320 6.94939710 17.89438740 12.00749320 8.70196830 17.44136400 15.54430100 6.91855200 8.46925590 9.73309200 4.61502105 5.50918230 10.65499620 4.03078845 11.13266910 10.73341680 5.68917390 12.96285300 9.00914100 4.71470220 11.57643690 8.30897460 7.69083750 18.79767660 11.81530200 6.72198000 19.02100680 14.66446780 6.21962730 18.71212650 8.44366280 6.20372430 16.69641780 6.47139720 5.14792350 16.57688220 7.36382580 8.11540965 8.86230600 10.31503480 3.11974980 9.54673560 10.27217380 5.73551925 6.24841620 11.23495460 2.64480075 4.44198180 11.83464520 4.48398090 17.28727710 11.87967940 5.23334745 18.74189520 10.03971660 6.56020200 18.79751340 14.34854420 4.58348130 20.36182920 15.64810600 6.41437965 11.84519490 9.20963460 6.26707725 10.75540440 9.11272400 9.00575160 11.52418410 11.56348920 3.31094265 17.26525080 7.44538840 6.40788780 17.66400900 7.73530160 9.28609020 17.69688090 5.16958440 4.49338905 6.55458990 9.91386920 6.12317460 7.16557020 11.49984660 5.59520400 8.13509490 10.80886700 2.66979630 8.29533090 7.39159680 5.50818420 9.40538010 7.47166080 4.13806590 7.65736110 7.54360240 3.86066685 3.76200510 9.20211580 3.02069790 4.08405150 8.72831680 4.70698935 5.20964970 8.24729120 3.42277080 5.65138830 11.64585140 1.97948220 3.58031670 11.57240580 4.86102285 11.56394370 11.09178060 4.36531215 11.27273040 11.88336300 6.68533080 14.59824120 9.15058320 6.08406825 13.63881450 8.00155040 3.64147665 10.65268140 7.24540100 7.12213590 12.87484350 7.70287580 8.20081320 9.85641780 9.48889920 8.77517700 11.24576670 9.76652720 9.59460345 13.89996480 11.04876280 4.57230480 10.13346480 12.05157060 4.22962770 19.08239550 12.89671680 7.94660175 20.89936800 12.87302940 6.90414795 17.75381670 12.43777980 4.36382130 17.60628840 12.34477820 9.90164070 19.08106050 9.96248260 8.61397695 16.37370480 12.04496100 7.48037340 17.39608980 16.56378360 6.47337765 17.47914300 15.68883460 8.01355395 16.45429110 15.09793400 6.69489285 18.92560170 15.09123640 3.97537560 20.30574060 16.21347960 7.19056155 18.97515210 8.37150640 4.68594825 19.87443660 8.03928120 7.01126385 15.43337370 5.82912760 5.61841035 16.42840350 7.33955560 3.94903350 15.50056680 8.37790620 8.39259180 16.00853310 5.95876840 8.22199320 17.76405210 8.70605000 9.58581435 18.48006720 7.17816660 9.59107575 18.43610910 5.43991160 3.86432505 17.97969570 4.43452540 5.10266205 -------------------------------------------------------------------------------------------------------- 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 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. 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 2395 Maximum index for augmentation-charges 1423 (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) : 0.1405129E+04 (-0.4384123E+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 = 14736.59828381 -Hartree energ DENC = -20328.21414133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.02393645 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05163472 eigenvalues EBANDS = -1068.07714206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1405.12925432 eV energy without entropy = 1405.18088904 energy(sigma->0) = 1405.14646590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1175847E+04 (-0.1101283E+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 = 14736.59828381 -Hartree energ DENC = -20328.21414133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.02393645 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02909706 eigenvalues EBANDS = -2244.00442839 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.28269978 eV energy without entropy = 229.25360272 energy(sigma->0) = 229.27300076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5563965E+03 (-0.5483853E+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 = 14736.59828381 -Hartree energ DENC = -20328.21414133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.02393645 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01267464 eigenvalues EBANDS = -2800.38447384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -327.11376809 eV energy without entropy = -327.12644273 energy(sigma->0) = -327.11799297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7274968E+02 (-0.7187937E+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 = 14736.59828381 -Hartree energ DENC = -20328.21414133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.02393645 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02073514 eigenvalues EBANDS = -2873.14220938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -399.86344314 eV energy without entropy = -399.88417828 energy(sigma->0) = -399.87035485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1798206E+01 (-0.1791379E+01) number of electron 183.9999806 magnetization augmentation part 7.9742849 magnetization Broyden mixing: rms(total) = 0.40869E+01 rms(broyden)= 0.40842E+01 rms(prec ) = 0.42476E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -20328.21414133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.02393645 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02210882 eigenvalues EBANDS = -2874.94178935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -401.66164942 eV energy without entropy = -401.68375824 energy(sigma->0) = -401.66901903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4149310E+02 (-0.1530091E+02) number of electron 183.9999833 magnetization augmentation part 5.8348567 magnetization Broyden mixing: rms(total) = 0.21336E+01 rms(broyden)= 0.21324E+01 rms(prec ) = 0.21869E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0080 1.0080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -20732.77115398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 442.59635174 PAW double counting = 9668.72200446 -9522.67782243 entropy T*S EENTRO = 0.01161794 eigenvalues EBANDS = -2447.88953704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.16854990 eV energy without entropy = -360.18016784 energy(sigma->0) = -360.17242255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1579192E+01 (-0.3568184E+01) number of electron 183.9999847 magnetization augmentation part 5.8831271 magnetization Broyden mixing: rms(total) = 0.13575E+01 rms(broyden)= 0.13567E+01 rms(prec ) = 0.14264E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9604 1.2024 0.7185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -20817.63016341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.21811280 PAW double counting = 13303.31950374 -13157.41134658 entropy T*S EENTRO = 0.01546312 eigenvalues EBANDS = -2365.94091652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.58935744 eV energy without entropy = -358.60482056 energy(sigma->0) = -358.59451181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2446049E+01 (-0.1495259E+01) number of electron 183.9999836 magnetization augmentation part 5.6874883 magnetization Broyden mixing: rms(total) = 0.87019E+00 rms(broyden)= 0.86943E+00 rms(prec ) = 0.91435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0852 1.5741 1.2022 0.4792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -20880.50176381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.60973273 PAW double counting = 14943.36474735 -14797.72072933 entropy T*S EENTRO = 0.01161448 eigenvalues EBANDS = -2303.74689909 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.14330826 eV energy without entropy = -356.15492274 energy(sigma->0) = -356.14717975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1214509E+01 (-0.5254324E+00) number of electron 183.9999839 magnetization augmentation part 5.8091615 magnetization Broyden mixing: rms(total) = 0.29295E+00 rms(broyden)= 0.29235E+00 rms(prec ) = 0.31294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 2.1883 1.0427 1.0427 0.4658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -20937.05399960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.35950841 PAW double counting = 16417.42063152 -16271.84637041 entropy T*S EENTRO = 0.03686328 eigenvalues EBANDS = -2248.68542163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.92879903 eV energy without entropy = -354.96566230 energy(sigma->0) = -354.94108679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2562321E+00 (-0.9820931E-01) number of electron 183.9999839 magnetization augmentation part 5.7751058 magnetization Broyden mixing: rms(total) = 0.13374E+00 rms(broyden)= 0.13362E+00 rms(prec ) = 0.15149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1272 2.2613 1.0697 1.0697 0.7733 0.4620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -20988.04475475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.52312839 PAW double counting = 17163.21876327 -17017.74843778 entropy T*S EENTRO = 0.03735061 eigenvalues EBANDS = -2199.49860604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.67256689 eV energy without entropy = -354.70991750 energy(sigma->0) = -354.68501710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3951819E-01 (-0.2099252E-01) number of electron 183.9999840 magnetization augmentation part 5.7496204 magnetization Broyden mixing: rms(total) = 0.12806E+00 rms(broyden)= 0.12783E+00 rms(prec ) = 0.14458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0550 2.2072 1.3140 0.9606 0.9606 0.4437 0.4437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21004.92976697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.98880403 PAW double counting = 17221.43489847 -17075.94582216 entropy T*S EENTRO = 0.03648387 eigenvalues EBANDS = -2183.05763534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.63304870 eV energy without entropy = -354.66953257 energy(sigma->0) = -354.64520999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3225810E-01 (-0.1703438E-01) number of electron 183.9999840 magnetization augmentation part 5.7693387 magnetization Broyden mixing: rms(total) = 0.87143E-01 rms(broyden)= 0.86857E-01 rms(prec ) = 0.10162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1128 2.0584 2.0584 1.0299 1.0299 0.8258 0.4552 0.3317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21013.02204561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.08021286 PAW double counting = 17189.64117111 -17044.11909629 entropy T*S EENTRO = 0.03639437 eigenvalues EBANDS = -2175.05741645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.60079060 eV energy without entropy = -354.63718497 energy(sigma->0) = -354.61292206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2699559E-01 (-0.2816931E-02) number of electron 183.9999839 magnetization augmentation part 5.7550304 magnetization Broyden mixing: rms(total) = 0.68585E-01 rms(broyden)= 0.68339E-01 rms(prec ) = 0.81425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1645 2.4367 2.4367 1.0512 1.0512 0.9594 0.6252 0.4546 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21030.96359749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.39008179 PAW double counting = 17164.59746277 -17019.02531457 entropy T*S EENTRO = 0.03983657 eigenvalues EBANDS = -2157.45225349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.57379501 eV energy without entropy = -354.61363159 energy(sigma->0) = -354.58707387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1407193E-01 (-0.3886657E-02) number of electron 183.9999839 magnetization augmentation part 5.7640077 magnetization Broyden mixing: rms(total) = 0.31573E-01 rms(broyden)= 0.31348E-01 rms(prec ) = 0.41452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1353 2.5013 2.5013 1.0639 1.0639 0.8765 0.8765 0.5842 0.4538 0.2967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21046.67878925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.62264799 PAW double counting = 17130.83964133 -16985.23309392 entropy T*S EENTRO = 0.03544296 eigenvalues EBANDS = -2141.98556160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.55972308 eV energy without entropy = -354.59516605 energy(sigma->0) = -354.57153740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2501721E-02 (-0.1339820E-02) number of electron 183.9999839 magnetization augmentation part 5.7592469 magnetization Broyden mixing: rms(total) = 0.19635E-01 rms(broyden)= 0.19590E-01 rms(prec ) = 0.29179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 2.6304 2.6304 1.2500 1.2500 0.9236 0.9236 0.8638 0.4538 0.5603 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21053.84930560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.70294638 PAW double counting = 17118.76160377 -16973.14942999 entropy T*S EENTRO = 0.03635518 eigenvalues EBANDS = -2134.90438395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.56222480 eV energy without entropy = -354.59857998 energy(sigma->0) = -354.57434320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8579051E-02 (-0.5315527E-03) number of electron 183.9999839 magnetization augmentation part 5.7576555 magnetization Broyden mixing: rms(total) = 0.11334E-01 rms(broyden)= 0.11329E-01 rms(prec ) = 0.18054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 3.1894 2.6543 1.7581 1.2836 0.9446 0.9446 0.9074 0.9074 0.4538 0.5557 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21066.59789631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.83653251 PAW double counting = 17101.69253515 -16956.06728506 entropy T*S EENTRO = 0.03594823 eigenvalues EBANDS = -2122.31062778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.57080385 eV energy without entropy = -354.60675208 energy(sigma->0) = -354.58278660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1114759E-01 (-0.4705234E-03) number of electron 183.9999839 magnetization augmentation part 5.7578180 magnetization Broyden mixing: rms(total) = 0.68796E-02 rms(broyden)= 0.68689E-02 rms(prec ) = 0.10681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 4.4162 2.4879 2.1418 1.2431 1.0233 1.0233 0.9225 0.9225 0.8757 0.5598 0.4538 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21077.54707675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.92915668 PAW double counting = 17089.12440084 -16943.48879815 entropy T*S EENTRO = 0.03594284 eigenvalues EBANDS = -2111.47556631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.58195145 eV energy without entropy = -354.61789428 energy(sigma->0) = -354.59393239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8384994E-02 (-0.2785006E-03) number of electron 183.9999839 magnetization augmentation part 5.7582571 magnetization Broyden mixing: rms(total) = 0.56542E-02 rms(broyden)= 0.56492E-02 rms(prec ) = 0.75701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 5.0638 2.4159 2.4159 1.1405 1.1405 0.9699 0.9699 1.0178 0.7880 0.7880 0.5570 0.4538 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21084.36124243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97567415 PAW double counting = 17085.09197721 -16939.45065844 entropy T*S EENTRO = 0.03579232 eigenvalues EBANDS = -2104.72186866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.59033644 eV energy without entropy = -354.62612877 energy(sigma->0) = -354.60226722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4781133E-02 (-0.5198425E-04) number of electron 183.9999840 magnetization augmentation part 5.7582895 magnetization Broyden mixing: rms(total) = 0.45955E-02 rms(broyden)= 0.45912E-02 rms(prec ) = 0.59542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 5.4048 2.4642 2.4642 1.2693 1.2693 0.9607 0.9607 0.9733 0.9032 0.9032 0.2956 0.4539 0.5494 0.5286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21086.59549512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.98658329 PAW double counting = 17087.77643364 -16942.13506192 entropy T*S EENTRO = 0.03599144 eigenvalues EBANDS = -2102.50355830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.59511758 eV energy without entropy = -354.63110902 energy(sigma->0) = -354.60711472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5256420E-02 (-0.2406959E-04) number of electron 183.9999840 magnetization augmentation part 5.7579042 magnetization Broyden mixing: rms(total) = 0.27317E-02 rms(broyden)= 0.27308E-02 rms(prec ) = 0.38414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 6.3538 2.8947 2.4938 1.9390 1.2293 1.2293 0.9588 0.9588 0.9423 0.9423 0.8054 0.2956 0.4539 0.5569 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21088.01839670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.99033151 PAW double counting = 17093.37609813 -16947.73498970 entropy T*S EENTRO = 0.03589499 eigenvalues EBANDS = -2101.08930164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.60037400 eV energy without entropy = -354.63626899 energy(sigma->0) = -354.61233899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7341135E-02 (-0.4750461E-04) number of electron 183.9999840 magnetization augmentation part 5.7575220 magnetization Broyden mixing: rms(total) = 0.19117E-02 rms(broyden)= 0.19091E-02 rms(prec ) = 0.24238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 6.7590 2.9341 2.2996 2.2996 1.2007 1.2007 0.9803 0.9803 0.9872 0.9872 0.8520 0.8520 0.2956 0.4539 0.5577 0.5174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21089.62706749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.98490324 PAW double counting = 17099.33865716 -16953.69756936 entropy T*S EENTRO = 0.03593849 eigenvalues EBANDS = -2099.48256657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.60771513 eV energy without entropy = -354.64365362 energy(sigma->0) = -354.61969463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1701367E-02 (-0.6349010E-05) number of electron 183.9999840 magnetization augmentation part 5.7576705 magnetization Broyden mixing: rms(total) = 0.11023E-02 rms(broyden)= 0.11020E-02 rms(prec ) = 0.15982E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5652 7.2254 3.5419 2.3471 2.3471 1.3788 1.3788 0.9650 0.9650 0.9779 0.9779 0.9392 0.9392 0.8043 0.2956 0.4539 0.5576 0.5143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21089.87387522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.98105127 PAW double counting = 17097.50975138 -16951.86796214 entropy T*S EENTRO = 0.03592738 eigenvalues EBANDS = -2099.23429857 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.60941650 eV energy without entropy = -354.64534388 energy(sigma->0) = -354.62139229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2370585E-02 (-0.1135478E-04) number of electron 183.9999840 magnetization augmentation part 5.7576630 magnetization Broyden mixing: rms(total) = 0.79311E-03 rms(broyden)= 0.79286E-03 rms(prec ) = 0.10652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5906 7.4488 3.9173 2.4278 2.4278 1.4691 1.4691 1.0218 1.0218 1.0052 1.0052 0.9320 0.9320 0.9516 0.7768 0.2956 0.4539 0.5579 0.5163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21090.16439462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97563516 PAW double counting = 17097.43845717 -16951.79690849 entropy T*S EENTRO = 0.03592941 eigenvalues EBANDS = -2098.94049512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.61178708 eV energy without entropy = -354.64771650 energy(sigma->0) = -354.62376355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1040401E-02 (-0.4175014E-05) number of electron 183.9999840 magnetization augmentation part 5.7576891 magnetization Broyden mixing: rms(total) = 0.50655E-03 rms(broyden)= 0.50627E-03 rms(prec ) = 0.68942E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6628 7.8710 4.6834 2.5570 2.5570 1.8989 1.2181 1.2181 0.9608 0.9608 1.1576 1.0913 0.9607 0.9607 0.8377 0.8377 0.2956 0.4539 0.5578 0.5150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21090.29073634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97459747 PAW double counting = 17097.20132006 -16951.55978060 entropy T*S EENTRO = 0.03591735 eigenvalues EBANDS = -2098.81413483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.61282748 eV energy without entropy = -354.64874483 energy(sigma->0) = -354.62479993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7120089E-03 (-0.3316932E-05) number of electron 183.9999840 magnetization augmentation part 5.7576680 magnetization Broyden mixing: rms(total) = 0.30555E-03 rms(broyden)= 0.30526E-03 rms(prec ) = 0.40638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6787 8.0709 5.0594 2.5933 2.5933 2.1153 1.1793 1.1793 1.2313 1.2313 0.9711 0.9711 0.9725 0.9725 0.9054 0.9054 0.7996 0.2956 0.4539 0.5578 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21090.37442868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97351493 PAW double counting = 17096.66081036 -16951.01935502 entropy T*S EENTRO = 0.03592255 eigenvalues EBANDS = -2098.72999303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.61353949 eV energy without entropy = -354.64946204 energy(sigma->0) = -354.62551368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2065175E-03 (-0.4427300E-06) number of electron 183.9999840 magnetization augmentation part 5.7576391 magnetization Broyden mixing: rms(total) = 0.22220E-03 rms(broyden)= 0.22213E-03 rms(prec ) = 0.29400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7181 8.2982 5.3738 2.6862 2.6862 2.2060 1.5401 1.5401 1.2590 1.2590 0.2956 0.9541 0.9541 1.0057 1.0057 0.9253 0.9253 0.8191 0.8191 0.4539 0.5578 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21090.41557519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97381268 PAW double counting = 17096.60490364 -16950.96346265 entropy T*S EENTRO = 0.03592199 eigenvalues EBANDS = -2098.68933589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.61374601 eV energy without entropy = -354.64966800 energy(sigma->0) = -354.62572001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1713026E-03 (-0.7405404E-06) number of electron 183.9999840 magnetization augmentation part 5.7576316 magnetization Broyden mixing: rms(total) = 0.22056E-03 rms(broyden)= 0.22040E-03 rms(prec ) = 0.25312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7187 8.3232 5.7431 3.0602 2.4648 2.1237 2.0128 1.1685 1.1685 0.2956 1.1672 1.1672 0.9737 0.9737 1.0094 1.0094 0.9620 0.9620 0.8831 0.8166 0.4539 0.5578 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21090.44556045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97367952 PAW double counting = 17096.45376786 -16950.81227833 entropy T*S EENTRO = 0.03592351 eigenvalues EBANDS = -2098.65943884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.61391731 eV energy without entropy = -354.64984083 energy(sigma->0) = -354.62589182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4823004E-04 (-0.1280456E-06) number of electron 183.9999840 magnetization augmentation part 5.7576280 magnetization Broyden mixing: rms(total) = 0.12645E-03 rms(broyden)= 0.12637E-03 rms(prec ) = 0.15566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7568 8.4604 6.0485 3.5102 2.5124 2.2689 1.9977 1.3314 1.3314 1.3142 1.3142 0.2956 1.0923 1.0923 0.9672 0.9672 0.9313 0.9313 0.8551 0.8551 0.8034 0.4539 0.5578 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21090.45414667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97369359 PAW double counting = 17096.49019008 -16950.84868935 entropy T*S EENTRO = 0.03592142 eigenvalues EBANDS = -2098.65092401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.61396554 eV energy without entropy = -354.64988696 energy(sigma->0) = -354.62593935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4981229E-04 (-0.2607307E-06) number of electron 183.9999840 magnetization augmentation part 5.7576207 magnetization Broyden mixing: rms(total) = 0.14588E-03 rms(broyden)= 0.14570E-03 rms(prec ) = 0.15886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7608 8.5835 6.3480 3.8671 2.4928 2.4928 2.0169 1.1605 1.1605 1.2271 1.2271 1.2624 1.2624 0.9629 0.9629 0.2956 0.9369 0.9369 0.9395 0.8862 0.8862 0.8237 0.4539 0.5578 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21090.46560312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97363078 PAW double counting = 17096.47107785 -16950.82953112 entropy T*S EENTRO = 0.03592360 eigenvalues EBANDS = -2098.63950275 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.61401536 eV energy without entropy = -354.64993896 energy(sigma->0) = -354.62598989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1584536E-04 (-0.7073872E-07) number of electron 183.9999840 magnetization augmentation part 5.7576289 magnetization Broyden mixing: rms(total) = 0.78163E-04 rms(broyden)= 0.78139E-04 rms(prec ) = 0.88640E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7609 8.6124 6.5210 3.9857 2.5257 2.5257 1.7853 1.7853 1.2009 1.2009 1.2309 1.2309 0.2956 0.9577 0.9577 1.0987 1.0987 1.1175 0.9299 0.9299 0.8471 0.8471 0.8117 0.4539 0.5578 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21090.47011956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97358230 PAW double counting = 17096.45469134 -16950.81313457 entropy T*S EENTRO = 0.03592252 eigenvalues EBANDS = -2098.63496264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.61403120 eV energy without entropy = -354.64995372 energy(sigma->0) = -354.62600538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1099946E-04 (-0.6525398E-07) number of electron 183.9999840 magnetization augmentation part 5.7576303 magnetization Broyden mixing: rms(total) = 0.68051E-04 rms(broyden)= 0.67952E-04 rms(prec ) = 0.75381E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7862 8.6858 6.8788 4.3673 2.5967 2.2991 2.2991 1.9933 1.1027 1.1027 1.2470 1.2470 0.2956 1.1946 1.1946 0.9692 0.9692 1.0807 0.9471 0.9471 0.8950 0.8950 0.8962 0.8113 0.4539 0.5578 0.5151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21090.47270088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97357107 PAW double counting = 17096.45983248 -16950.81828564 entropy T*S EENTRO = 0.03592253 eigenvalues EBANDS = -2098.63237116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.61404220 eV energy without entropy = -354.64996473 energy(sigma->0) = -354.62601638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9511616E-05 (-0.2887703E-07) number of electron 183.9999840 magnetization augmentation part 5.7576303 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14736.59828381 -Hartree energ DENC = -21090.47570690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.97355640 PAW double counting = 17096.47334291 -16950.83178904 entropy T*S EENTRO = 0.03592253 eigenvalues EBANDS = -2098.62936701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.61405171 eV energy without entropy = -354.64997424 energy(sigma->0) = -354.62602589 -------------------------------------------------------------------------------------------------------- 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 -57.6260 2 -57.6365 3 -58.0419 4 -58.4515 5 -59.4966 6 -58.3097 7 -93.2300 8 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-.330E+02 0.385E+02 -.908E+02 0.383E+02 -.207E+01 0.574E+01 -.465E+01 0.349E-05 0.126E-04 0.188E-04 ----------------------------------------------------------------------------------------------- 0.625E+02 -.214E+02 -.149E+02 0.924E-13 0.227E-12 -.284E-13 -.625E+02 0.214E+02 0.149E+02 -.744E-04 -.311E-03 -.578E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.88448 10.48767 5.24112 -0.029568 -0.024318 0.092526 8.46020 7.86693 4.53482 0.055615 0.074334 0.107471 4.55744 9.06335 3.76713 0.030384 -0.025432 -0.002423 19.82358 13.02251 6.94940 2.178799 4.900047 0.348534 17.89439 12.00749 8.70197 -1.394142 -0.730090 -0.812321 17.44136 15.54430 6.91855 0.367997 -0.153724 0.090248 8.46926 9.73309 4.61502 -0.553885 -0.214692 -0.474821 5.50918 10.65500 4.03079 -0.169263 -0.126413 0.045768 11.13267 10.73342 5.68917 -1.529240 -1.881079 4.224853 12.96285 9.00914 4.71470 3.902739 2.322956 3.232959 11.57644 8.30897 7.69084 -0.215129 -1.329030 0.589135 18.79768 11.81530 6.72198 -9.350366 -9.263904 -2.171685 19.02101 14.66447 6.21963 0.463277 -0.188845 -0.527939 18.71213 8.44366 6.20372 -0.166634 -0.294582 -1.420245 16.69642 6.47140 5.14792 -0.399259 -0.834700 -1.674184 16.57688 7.36383 8.11541 -1.672161 -0.591104 -2.587649 8.86231 10.31503 3.11975 -0.533286 -0.007382 -0.050099 9.54674 10.27217 5.73552 0.534027 0.742045 -0.206429 6.24842 11.23495 2.64480 -0.463633 0.195775 -0.461285 4.44198 11.83465 4.48398 -0.636436 0.241224 0.186666 17.28728 11.87968 5.23335 4.097649 2.321473 -0.817121 18.74190 10.03972 6.56020 0.457215 3.255128 0.528964 18.79751 14.34854 4.58348 0.293087 0.166164 0.561721 20.36183 15.64811 6.41438 -0.455416 0.047278 -0.431612 11.84519 9.20963 6.26708 1.320688 1.767055 -3.679331 10.75540 9.11272 9.00575 0.695031 -0.613901 -0.752872 11.52418 11.56349 3.31094 -2.973543 0.391235 4.348944 17.26525 7.44539 6.40789 0.833907 1.321678 2.636606 17.66401 7.73530 9.28609 2.389020 0.033552 1.989619 17.69688 5.16958 4.49339 -1.064333 1.241919 0.079280 6.55459 9.91387 6.12317 -0.071398 0.049200 0.018827 7.16557 11.49985 5.59520 -0.101549 -0.143735 -0.047580 8.13509 10.80887 2.66980 0.211305 -0.169696 0.156671 8.29533 7.39160 5.50818 -0.038213 -0.013770 0.159354 9.40538 7.47166 4.13807 0.048954 0.047199 -0.071607 7.65736 7.54360 3.86067 -0.067246 -0.069753 -0.107060 3.76201 9.20212 3.02070 -0.034225 -0.042923 -0.042640 4.08405 8.72832 4.70699 0.040296 0.047309 -0.066151 5.20965 8.24729 3.42277 -0.009725 -0.004762 -0.031672 5.65139 11.64585 1.97948 0.409327 -0.228997 0.380382 3.58032 11.57241 4.86102 0.347571 0.087479 -0.162521 11.56394 11.09178 4.36531 2.218543 0.955926 -4.214423 11.27273 11.88336 6.68533 0.199603 -0.358454 -0.744913 14.59824 9.15058 6.08407 -1.594787 -0.547487 -1.854951 13.63881 8.00155 3.64148 -1.194315 0.512183 1.026813 10.65268 7.24540 7.12214 0.142200 0.033028 0.622460 12.87484 7.70288 8.20081 -0.425790 0.302472 -0.114177 9.85642 9.48890 8.77518 -0.853199 0.267703 -0.099790 11.24577 9.76653 9.59460 0.383793 0.249912 0.309591 13.89996 11.04876 4.57230 -1.393122 -2.073378 -0.040176 10.13346 12.05157 4.22963 2.299766 -0.424421 -2.291413 19.08240 12.89672 7.94660 1.803935 0.942980 0.832379 20.89937 12.87303 6.90415 0.231086 0.605021 0.210812 17.75382 12.43778 4.36382 -1.685898 -1.854611 3.512417 17.60629 12.34478 9.90164 0.538211 -0.955235 -3.431514 19.08106 9.96248 8.61398 -1.096481 1.631997 0.279756 16.37370 12.04496 7.48037 1.942207 -0.304184 2.081382 17.39609 16.56378 6.47338 0.286538 -0.293944 0.020763 17.47914 15.68883 8.01355 0.096361 -0.070355 -0.093446 16.45429 15.09793 6.69489 0.436460 -0.313352 -0.082018 18.92560 15.09124 3.97538 -0.011073 0.150064 -0.102716 20.30574 16.21348 7.19056 0.119438 0.443738 0.332422 18.97515 8.37151 4.68595 0.016348 -0.172701 0.671635 19.87444 8.03928 7.01126 0.164114 -0.649856 0.113826 15.43337 5.82913 5.61841 0.042378 -0.024422 0.069640 16.42840 7.33956 3.94903 0.030928 -0.158770 0.098611 15.50057 8.37791 8.39259 0.099921 -0.170211 -0.385540 16.00853 5.95877 8.22199 0.245814 0.366058 0.048005 17.76405 8.70605 9.58581 -0.005505 0.011221 0.049076 18.48007 7.17817 9.59108 -0.565991 0.356595 -0.306456 18.43611 5.43991 3.86433 0.398794 0.047845 -0.261270 17.97970 4.43453 5.10266 0.381483 -0.805581 0.563936 ----------------------------------------------------------------------------------- total drift: 0.015615 -0.009092 -0.003437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -354.6140517127 eV energy without entropy= -354.6499742410 energy(sigma->0) = -354.62602589 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.673 1.505 0.013 2.191 2 0.672 1.509 0.017 2.199 3 0.671 1.504 0.017 2.192 4 0.692 1.521 0.015 2.228 5 0.732 1.068 0.004 1.803 6 0.668 1.472 0.016 2.157 7 0.672 0.976 0.340 1.989 8 0.674 0.973 0.328 1.975 9 0.681 0.893 0.276 1.850 10 0.701 0.728 0.074 1.502 11 0.679 0.969 0.236 1.884 12 0.694 0.805 0.264 1.763 13 0.662 0.896 0.290 1.849 14 0.669 0.939 0.269 1.878 15 0.679 0.985 0.244 1.909 16 0.682 0.982 0.240 1.904 17 1.247 2.942 0.010 4.200 18 1.248 2.957 0.006 4.211 19 1.243 2.943 0.010 4.196 20 1.244 2.947 0.010 4.202 21 1.280 2.719 0.005 4.005 22 1.239 2.923 0.004 4.166 23 1.246 2.940 0.010 4.196 24 1.249 2.939 0.011 4.200 25 0.986 2.123 0.006 3.116 26 0.970 2.229 0.015 3.214 27 1.121 1.683 0.007 2.811 28 0.976 2.174 0.006 3.157 29 0.966 2.260 0.013 3.240 30 0.969 2.230 0.015 3.214 31 0.159 0.002 0.000 0.161 32 0.157 0.002 0.000 0.160 33 0.146 0.006 0.000 0.152 34 0.163 0.002 0.000 0.165 35 0.161 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.164 40 0.150 0.005 0.000 0.156 41 0.153 0.006 0.000 0.159 42 0.166 0.003 0.000 0.170 43 0.143 0.001 0.000 0.144 44 0.112 0.000 0.000 0.112 45 0.127 0.001 0.000 0.127 46 0.150 0.001 0.000 0.150 47 0.147 0.001 0.000 0.147 48 0.166 0.004 0.000 0.170 49 0.163 0.004 0.000 0.168 50 0.100 0.000 0.000 0.100 51 0.103 0.000 0.000 0.103 52 0.132 0.003 0.000 0.135 53 0.156 0.002 0.000 0.159 54 0.122 0.003 0.000 0.124 55 0.126 0.001 0.000 0.127 56 0.098 0.000 0.000 0.098 57 0.099 0.000 0.000 0.099 58 0.159 0.002 0.000 0.161 59 0.161 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.155 0.006 0.000 0.161 62 0.158 0.006 0.000 0.164 63 0.147 0.001 0.000 0.148 64 0.154 0.001 0.000 0.155 65 0.152 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.149 0.001 0.000 0.150 68 0.148 0.001 0.000 0.149 69 0.157 0.004 0.000 0.161 70 0.156 0.004 0.000 0.160 71 0.164 0.004 0.000 0.168 72 0.168 0.004 0.000 0.172 -------------------------------------------------- tot 33.07 53.83 2.78 89.68 total amount of memory used by VASP MPI-rank0 563020. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. 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): 680.068 User time (sec): 604.984 System time (sec): 75.084 Elapsed time (sec): 681.677 Maximum memory used (kb): 1305780. Average memory used (kb): N/A Minor page faults: 366238 Major page faults: 0 Voluntary context switches: 13492