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 08:59:29 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 0.220 0.526 0.334- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.272 0.396 0.286- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.642 0.479- 52 1.10 53 1.11 12 1.85 13 1.87 5 0.558 0.583 0.508- 57 1.09 56 1.10 55 1.10 12 1.84 6 0.590 0.776 0.478- 60 1.10 59 1.10 58 1.11 13 1.89 7 0.274 0.489 0.292- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.173 0.535 0.253- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.74 10 0.447 0.470 0.350- 45 1.49 44 1.51 25 1.73 27 1.80 11 0.379 0.420 0.493- 47 1.50 46 1.51 26 1.73 25 1.75 12 0.608 0.579 0.439- 21 1.64 22 1.64 5 1.84 4 1.85 13 0.639 0.728 0.433- 24 1.68 23 1.68 4 1.87 6 1.89 14 0.632 0.423 0.428- 64 1.49 63 1.50 22 1.64 28 1.75 15 0.566 0.322 0.356- 66 1.49 65 1.50 30 1.73 28 1.75 16 0.561 0.367 0.552- 68 1.49 67 1.50 29 1.72 28 1.78 17 0.286 0.520 0.193- 33 0.98 7 1.66 18 0.312 0.512 0.364- 9 1.65 7 1.65 19 0.198 0.561 0.160- 40 0.97 8 1.67 20 0.138 0.595 0.282- 41 0.97 8 1.66 21 0.594 0.587 0.334- 54 0.98 12 1.64 22 0.625 0.502 0.455- 14 1.64 12 1.64 23 0.634 0.716 0.323- 61 0.97 13 1.68 24 0.686 0.772 0.447- 62 0.97 13 1.68 25 0.396 0.471 0.406- 10 1.73 9 1.74 11 1.75 26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.73 27 0.454 0.558 0.333- 50 1.04 51 1.08 10 1.80 28 0.586 0.371 0.444- 15 1.75 14 1.75 16 1.78 29 0.597 0.387 0.638- 69 1.00 70 1.00 16 1.72 30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.73 31 0.209 0.498 0.393- 1 1.10 32 0.228 0.577 0.358- 1 1.11 33 0.261 0.542 0.163- 17 0.98 34 0.267 0.372 0.352- 2 1.10 35 0.304 0.376 0.259- 2 1.10 36 0.245 0.379 0.241- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.298- 3 1.10 39 0.164 0.415 0.212- 3 1.10 40 0.179 0.584 0.116- 19 0.97 41 0.110 0.582 0.307- 20 0.97 42 0.380 0.558 0.278- 9 1.48 43 0.365 0.597 0.430- 9 1.50 44 0.478 0.433 0.412- 10 1.51 45 0.452 0.439 0.261- 10 1.49 46 0.347 0.369 0.455- 11 1.51 47 0.419 0.387 0.532- 11 1.50 48 0.319 0.476 0.568- 26 1.02 49 0.366 0.489 0.623- 26 1.02 50 0.488 0.564 0.318- 27 1.04 51 0.445 0.584 0.394- 27 1.08 52 0.640 0.643 0.550- 4 1.10 53 0.684 0.628 0.470- 4 1.11 54 0.608 0.625 0.302- 21 0.98 55 0.560 0.586 0.582- 5 1.10 56 0.547 0.533 0.486- 5 1.10 57 0.536 0.623 0.483- 5 1.09 58 0.589 0.827 0.449- 6 1.11 59 0.592 0.783 0.551- 6 1.10 60 0.558 0.753 0.463- 6 1.10 61 0.641 0.753 0.283- 23 0.97 62 0.686 0.805 0.494- 24 0.97 63 0.642 0.418 0.330- 14 1.50 64 0.671 0.402 0.482- 14 1.49 65 0.524 0.290 0.390- 15 1.50 66 0.558 0.365 0.277- 15 1.49 67 0.524 0.417 0.562- 16 1.50 68 0.544 0.298 0.563- 16 1.49 69 0.602 0.435 0.654- 29 1.00 70 0.624 0.358 0.652- 29 1.00 71 0.625 0.270 0.274- 30 1.02 72 0.610 0.221 0.359- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.219989660 0.526142300 0.333844610 0.272226810 0.395507440 0.286066720 0.142120480 0.454868660 0.235573820 0.648708060 0.641959950 0.478722970 0.557502060 0.583175790 0.508415640 0.590375210 0.776465060 0.478009000 0.273586240 0.488866500 0.292070000 0.173451550 0.534629870 0.253298890 0.364100340 0.537828880 0.367393900 0.447048540 0.470065740 0.350332750 0.378977360 0.419925400 0.493238550 0.608171470 0.578757910 0.439255750 0.639463160 0.727818820 0.432554600 0.631838760 0.422848380 0.427542430 0.566050550 0.322013250 0.356455260 0.561238320 0.367405590 0.552369960 0.286389980 0.520227980 0.193186290 0.312118860 0.511554140 0.364270810 0.197885510 0.561441330 0.159663680 0.138010990 0.595046510 0.281626140 0.594477000 0.587028820 0.333982760 0.625306200 0.501603210 0.454890370 0.633609460 0.716201380 0.322565890 0.686188240 0.772430480 0.446674050 0.396499170 0.471485870 0.406121840 0.350382030 0.458086360 0.579620950 0.453975390 0.558411040 0.332642180 0.585514450 0.371239880 0.444406640 0.597284490 0.386540090 0.637966300 0.600248670 0.258980720 0.317913650 0.208692560 0.497524180 0.392537520 0.228435710 0.576774310 0.358014640 0.261308340 0.542164660 0.163148790 0.266978560 0.372306450 0.351755840 0.303961500 0.376468080 0.259313680 0.245491470 0.378677190 0.241134400 0.115587400 0.461121180 0.185589630 0.126519150 0.437445650 0.297895790 0.164340290 0.414730840 0.212252080 0.179124440 0.583802910 0.115895980 0.109615850 0.582053320 0.307375640 0.380020820 0.557571820 0.277633500 0.365062730 0.596565320 0.429848460 0.478413530 0.433174170 0.411726310 0.452311210 0.439186480 0.260660340 0.347309140 0.368930390 0.455287360 0.419357210 0.386677140 0.532224970 0.319059110 0.475558280 0.568172850 0.366258270 0.489445020 0.622734620 0.487629920 0.564027430 0.318337790 0.445029460 0.584261480 0.393528770 0.639902330 0.642508440 0.550186030 0.684103730 0.628241870 0.469502170 0.607521100 0.624551620 0.301599260 0.559719890 0.585757930 0.581527550 0.546784190 0.533398200 0.486000250 0.535658820 0.622673570 0.483031230 0.589423310 0.827085290 0.448511610 0.592201710 0.782631000 0.550984520 0.558016380 0.752886530 0.462894860 0.641056630 0.753024390 0.283354590 0.685857990 0.805096840 0.494246050 0.642312270 0.417804660 0.329660730 0.670807940 0.401756510 0.482104730 0.524148650 0.289757100 0.389590730 0.557756950 0.365092760 0.276925280 0.524175380 0.417035600 0.561669570 0.543710630 0.297932330 0.563311110 0.602337740 0.434517430 0.653920640 0.623639570 0.357716990 0.652268760 0.625242250 0.270129530 0.274068600 0.610054710 0.220680680 0.358704390 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) 0.21998966 0.52614230 0.33384461 0.27222681 0.39550744 0.28606672 0.14212048 0.45486866 0.23557382 0.64870806 0.64195995 0.47872297 0.55750206 0.58317579 0.50841564 0.59037521 0.77646506 0.47800900 0.27358624 0.48886650 0.29207000 0.17345155 0.53462987 0.25329889 0.36410034 0.53782888 0.36739390 0.44704854 0.47006574 0.35033275 0.37897736 0.41992540 0.49323855 0.60817147 0.57875791 0.43925575 0.63946316 0.72781882 0.43255460 0.63183876 0.42284838 0.42754243 0.56605055 0.32201325 0.35645526 0.56123832 0.36740559 0.55236996 0.28638998 0.52022798 0.19318629 0.31211886 0.51155414 0.36427081 0.19788551 0.56144133 0.15966368 0.13801099 0.59504651 0.28162614 0.59447700 0.58702882 0.33398276 0.62530620 0.50160321 0.45489037 0.63360946 0.71620138 0.32256589 0.68618824 0.77243048 0.44667405 0.39649917 0.47148587 0.40612184 0.35038203 0.45808636 0.57962095 0.45397539 0.55841104 0.33264218 0.58551445 0.37123988 0.44440664 0.59728449 0.38654009 0.63796630 0.60024867 0.25898072 0.31791365 0.20869256 0.49752418 0.39253752 0.22843571 0.57677431 0.35801464 0.26130834 0.54216466 0.16314879 0.26697856 0.37230645 0.35175584 0.30396150 0.37646808 0.25931368 0.24549147 0.37867719 0.24113440 0.11558740 0.46112118 0.18558963 0.12651915 0.43744565 0.29789579 0.16434029 0.41473084 0.21225208 0.17912444 0.58380291 0.11589598 0.10961585 0.58205332 0.30737564 0.38002082 0.55757182 0.27763350 0.36506273 0.59656532 0.42984846 0.47841353 0.43317417 0.41172631 0.45231121 0.43918648 0.26066034 0.34730914 0.36893039 0.45528736 0.41935721 0.38667714 0.53222497 0.31905911 0.47555828 0.56817285 0.36625827 0.48944502 0.62273462 0.48762992 0.56402743 0.31833779 0.44502946 0.58426148 0.39352877 0.63990233 0.64250844 0.55018603 0.68410373 0.62824187 0.46950217 0.60752110 0.62455162 0.30159926 0.55971989 0.58575793 0.58152755 0.54678419 0.53339820 0.48600025 0.53565882 0.62267357 0.48303123 0.58942331 0.82708529 0.44851161 0.59220171 0.78263100 0.55098452 0.55801638 0.75288653 0.46289486 0.64105663 0.75302439 0.28335459 0.68585799 0.80509684 0.49424605 0.64231227 0.41780466 0.32966073 0.67080794 0.40175651 0.48210473 0.52414865 0.28975710 0.38959073 0.55775695 0.36509276 0.27692528 0.52417538 0.41703560 0.56166957 0.54371063 0.29793233 0.56331111 0.60233774 0.43451743 0.65392064 0.62363957 0.35771699 0.65226876 0.62524225 0.27012953 0.27406860 0.61005471 0.22068068 0.35870439 position of ions in cartesian coordinates (Angst): 6.59968980 10.52284600 5.00766915 8.16680430 7.91014880 4.29100080 4.26361440 9.09737320 3.53360730 19.46124180 12.83919900 7.18084455 16.72506180 11.66351580 7.62623460 17.71125630 15.52930120 7.17013500 8.20758720 9.77733000 4.38105000 5.20354650 10.69259740 3.79948335 10.92301020 10.75657760 5.51090850 13.41145620 9.40131480 5.25499125 11.36932080 8.39850800 7.39857825 18.24514410 11.57515820 6.58883625 19.18389480 14.55637640 6.48831900 18.95516280 8.45696760 6.41313645 16.98151650 6.44026500 5.34682890 16.83714960 7.34811180 8.28554940 8.59169940 10.40455960 2.89779435 9.36356580 10.23108280 5.46406215 5.93656530 11.22882660 2.39495520 4.14032970 11.90093020 4.22439210 17.83431000 11.74057640 5.00974140 18.75918600 10.03206420 6.82335555 19.00828380 14.32402760 4.83848835 20.58564720 15.44860960 6.70011075 11.89497510 9.42971740 6.09182760 10.51146090 9.16172720 8.69431425 13.61926170 11.16822080 4.98963270 17.56543350 7.42479760 6.66609960 17.91853470 7.73080180 9.56949450 18.00746010 5.17961440 4.76870475 6.26077680 9.95048360 5.88806280 6.85307130 11.53548620 5.37021960 7.83925020 10.84329320 2.44723185 8.00935680 7.44612900 5.27633760 9.11884500 7.52936160 3.88970520 7.36474410 7.57354380 3.61701600 3.46762200 9.22242360 2.78384445 3.79557450 8.74891300 4.46843685 4.93020870 8.29461680 3.18378120 5.37373320 11.67605820 1.73843970 3.28847550 11.64106640 4.61063460 11.40062460 11.15143640 4.16450250 10.95188190 11.93130640 6.44772690 14.35240590 8.66348340 6.17589465 13.56933630 8.78372960 3.90990510 10.41927420 7.37860780 6.82931040 12.58071630 7.73354280 7.98337455 9.57177330 9.51116560 8.52259275 10.98774810 9.78890040 9.34101930 14.62889760 11.28054860 4.77506685 13.35088380 11.68522960 5.90293155 19.19706990 12.85016880 8.25279045 20.52311190 12.56483740 7.04253255 18.22563300 12.49103240 4.52398890 16.79159670 11.71515860 8.72291325 16.40352570 10.66796400 7.29000375 16.06976460 12.45347140 7.24546845 17.68269930 16.54170580 6.72767415 17.76605130 15.65262000 8.26476780 16.74049140 15.05773060 6.94342290 19.23169890 15.06048780 4.25031885 20.57573970 16.10193680 7.41369075 19.26936810 8.35609320 4.94491095 20.12423820 8.03513020 7.23157095 15.72445950 5.79514200 5.84386095 16.73270850 7.30185520 4.15387920 15.72526140 8.34071200 8.42504355 16.31131890 5.95864660 8.44966665 18.07013220 8.69034860 9.80880960 18.70918710 7.15433980 9.78403140 18.75726750 5.40259060 4.11102900 18.30164130 4.41361360 5.38056585 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2387 Maximum index for augmentation-charges 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) : 0.1446263E+04 (-0.4423225E+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 = 15013.49291642 -Hartree energ DENC = -20532.17562202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10109560 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03279341 eigenvalues EBANDS = -1105.03797736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.26315824 eV energy without entropy = 1446.23036482 energy(sigma->0) = 1446.25222710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1214930E+04 (-0.1138906E+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 = 15013.49291642 -Hartree energ DENC = -20532.17562202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10109560 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03685207 eigenvalues EBANDS = -2319.97208362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.33311063 eV energy without entropy = 231.29625856 energy(sigma->0) = 231.32082661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5986344E+03 (-0.5950650E+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 = 15013.49291642 -Hartree energ DENC = -20532.17562202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10109560 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03281764 eigenvalues EBANDS = -2918.60246844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.30130861 eV energy without entropy = -367.33412625 energy(sigma->0) = -367.31224782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6495173E+02 (-0.6473171E+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 = 15013.49291642 -Hartree energ DENC = -20532.17562202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10109560 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01715622 eigenvalues EBANDS = -2983.53853698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.25303857 eV energy without entropy = -432.27019479 energy(sigma->0) = -432.25875731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1415447E+01 (-0.1412824E+01) number of electron 183.9999986 magnetization augmentation part 8.2716361 magnetization Broyden mixing: rms(total) = 0.42587E+01 rms(broyden)= 0.42562E+01 rms(prec ) = 0.44186E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -20532.17562202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10109560 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01721525 eigenvalues EBANDS = -2984.95404267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.66848524 eV energy without entropy = -433.68570048 energy(sigma->0) = -433.67422365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4571163E+02 (-0.1495987E+02) number of electron 183.9999989 magnetization augmentation part 6.3620434 magnetization Broyden mixing: rms(total) = 0.20816E+01 rms(broyden)= 0.20808E+01 rms(prec ) = 0.21196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 1.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -20959.90847314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.30615342 PAW double counting = 10118.27586954 -9972.76766589 entropy T*S EENTRO = 0.04607687 eigenvalues EBANDS = -2531.64343789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.95685508 eV energy without entropy = -388.00293195 energy(sigma->0) = -387.97221404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3404793E+01 (-0.1313399E+01) number of electron 183.9999992 magnetization augmentation part 6.0797359 magnetization Broyden mixing: rms(total) = 0.10404E+01 rms(broyden)= 0.10401E+01 rms(prec ) = 0.10657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2823 1.2823 1.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21100.82040613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34308261 PAW double counting = 14987.94797517 -14843.13426404 entropy T*S EENTRO = 0.02971951 eigenvalues EBANDS = -2394.65279083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.55206170 eV energy without entropy = -384.58178121 energy(sigma->0) = -384.56196820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1469777E+01 (-0.2150263E+00) number of electron 183.9999992 magnetization augmentation part 6.1711672 magnetization Broyden mixing: rms(total) = 0.43279E+00 rms(broyden)= 0.43273E+00 rms(prec ) = 0.45152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.2613 1.0678 1.0678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21175.06212565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32575831 PAW double counting = 17210.43643493 -17065.83506603 entropy T*S EENTRO = 0.04213929 eigenvalues EBANDS = -2322.72404726 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08228440 eV energy without entropy = -383.12442368 energy(sigma->0) = -383.09633083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5639473E+00 (-0.6956086E-01) number of electron 183.9999991 magnetization augmentation part 6.1513190 magnetization Broyden mixing: rms(total) = 0.11384E+00 rms(broyden)= 0.11370E+00 rms(prec ) = 0.13440E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 2.3004 1.0335 1.0335 0.9540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21258.16232383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42590894 PAW double counting = 18891.32778071 -18747.02108680 entropy T*S EENTRO = 0.05989514 eigenvalues EBANDS = -2242.88313330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51833713 eV energy without entropy = -382.57823226 energy(sigma->0) = -382.53830217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4427147E-01 (-0.2809954E-01) number of electron 183.9999992 magnetization augmentation part 6.1318144 magnetization Broyden mixing: rms(total) = 0.10537E+00 rms(broyden)= 0.10520E+00 rms(prec ) = 0.12269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2171 2.2591 1.3132 1.0142 1.0142 0.4850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21277.71559791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98744191 PAW double counting = 18977.18660780 -18832.85938904 entropy T*S EENTRO = 0.04675018 eigenvalues EBANDS = -2223.85450062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.47406566 eV energy without entropy = -382.52081584 energy(sigma->0) = -382.48964906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3241735E-01 (-0.8966806E-02) number of electron 183.9999992 magnetization augmentation part 6.1327364 magnetization Broyden mixing: rms(total) = 0.80941E-01 rms(broyden)= 0.80763E-01 rms(prec ) = 0.96340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0988 2.2843 1.2752 0.9192 0.9192 0.7666 0.4280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21288.75749456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16683154 PAW double counting = 18968.42981240 -18824.05704264 entropy T*S EENTRO = 0.05530639 eigenvalues EBANDS = -2213.01368346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44164831 eV energy without entropy = -382.49695470 energy(sigma->0) = -382.46008378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1185019E-01 (-0.2230540E-02) number of electron 183.9999992 magnetization augmentation part 6.1332474 magnetization Broyden mixing: rms(total) = 0.55500E-01 rms(broyden)= 0.55371E-01 rms(prec ) = 0.70812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1602 2.1122 2.1122 1.0999 1.0999 0.7832 0.4840 0.4300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21294.49032625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27685564 PAW double counting = 18980.13370885 -18835.74712514 entropy T*S EENTRO = 0.05221683 eigenvalues EBANDS = -2207.38975008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42979813 eV energy without entropy = -382.48201496 energy(sigma->0) = -382.44720374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2409109E-01 (-0.1989325E-02) number of electron 183.9999992 magnetization augmentation part 6.1332935 magnetization Broyden mixing: rms(total) = 0.30951E-01 rms(broyden)= 0.30943E-01 rms(prec ) = 0.44272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2352 2.5735 2.5735 1.0890 1.0890 0.9819 0.5670 0.5670 0.4408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21315.53059911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61265009 PAW double counting = 18966.41651813 -18821.96410940 entropy T*S EENTRO = 0.05253942 eigenvalues EBANDS = -2186.72732819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40570704 eV energy without entropy = -382.45824647 energy(sigma->0) = -382.42322018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7754499E-02 (-0.1405662E-02) number of electron 183.9999992 magnetization augmentation part 6.1307399 magnetization Broyden mixing: rms(total) = 0.25831E-01 rms(broyden)= 0.25821E-01 rms(prec ) = 0.34196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2895 3.0868 2.5335 1.1597 1.1597 0.9422 0.9422 0.8788 0.4513 0.4513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21334.06855170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90208645 PAW double counting = 18949.06738157 -18804.58057038 entropy T*S EENTRO = 0.05355174 eigenvalues EBANDS = -2168.50647223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39795254 eV energy without entropy = -382.45150428 energy(sigma->0) = -382.41580312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7611820E-02 (-0.1771243E-02) number of electron 183.9999992 magnetization augmentation part 6.1258884 magnetization Broyden mixing: rms(total) = 0.27229E-01 rms(broyden)= 0.27156E-01 rms(prec ) = 0.32883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 3.3285 2.4939 1.2892 1.2892 0.9849 0.9849 0.7011 0.7011 0.4237 0.4237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21348.47243387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06188932 PAW double counting = 18923.87953482 -18779.37910575 entropy T*S EENTRO = 0.05134297 eigenvalues EBANDS = -2154.28141385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40556436 eV energy without entropy = -382.45690733 energy(sigma->0) = -382.42267869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6229247E-02 (-0.6675528E-03) number of electron 183.9999992 magnetization augmentation part 6.1267514 magnetization Broyden mixing: rms(total) = 0.15412E-01 rms(broyden)= 0.15372E-01 rms(prec ) = 0.19144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 3.5712 2.4861 1.4441 1.1823 1.1823 0.9107 0.8303 0.8303 0.5522 0.4199 0.4199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21354.71255781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11271249 PAW double counting = 18913.84924761 -18769.34683609 entropy T*S EENTRO = 0.05361914 eigenvalues EBANDS = -2148.10260095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41179361 eV energy without entropy = -382.46541275 energy(sigma->0) = -382.42966666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6880977E-02 (-0.1874454E-03) number of electron 183.9999992 magnetization augmentation part 6.1269961 magnetization Broyden mixing: rms(total) = 0.12267E-01 rms(broyden)= 0.12239E-01 rms(prec ) = 0.15336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 4.2490 2.5041 1.9761 1.1139 1.1139 0.9907 0.8674 0.8674 0.7724 0.5381 0.4297 0.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21359.70352234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14377228 PAW double counting = 18907.96567467 -18763.46121245 entropy T*S EENTRO = 0.05377517 eigenvalues EBANDS = -2143.15178392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41867459 eV energy without entropy = -382.47244976 energy(sigma->0) = -382.43659964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8031172E-02 (-0.1602161E-03) number of electron 183.9999992 magnetization augmentation part 6.1270157 magnetization Broyden mixing: rms(total) = 0.69075E-02 rms(broyden)= 0.68991E-02 rms(prec ) = 0.88985E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4077 5.3202 2.5437 2.4552 1.0971 1.0971 1.0525 0.9628 0.9628 0.7412 0.7412 0.4278 0.4278 0.4704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21365.23793840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16647871 PAW double counting = 18902.64995790 -18758.14168889 entropy T*S EENTRO = 0.05352811 eigenvalues EBANDS = -2137.65166520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.42670576 eV energy without entropy = -382.48023387 energy(sigma->0) = -382.44454846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6859518E-02 (-0.6469766E-04) number of electron 183.9999992 magnetization augmentation part 6.1272435 magnetization Broyden mixing: rms(total) = 0.59471E-02 rms(broyden)= 0.59413E-02 rms(prec ) = 0.72709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 5.6660 2.6544 2.4250 1.2063 1.1614 1.1614 0.9774 0.9774 0.9542 0.7502 0.7502 0.4279 0.4279 0.4740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21368.63411462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17893128 PAW double counting = 18902.40036374 -18757.89159710 entropy T*S EENTRO = 0.05352956 eigenvalues EBANDS = -2134.27530016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43356528 eV energy without entropy = -382.48709484 energy(sigma->0) = -382.45140846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7306562E-02 (-0.6906637E-04) number of electron 183.9999992 magnetization augmentation part 6.1270132 magnetization Broyden mixing: rms(total) = 0.28638E-02 rms(broyden)= 0.28534E-02 rms(prec ) = 0.37391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 6.2190 2.9116 2.4243 1.3213 1.3213 1.2626 0.9357 0.9357 0.9304 0.9304 0.7264 0.7264 0.4281 0.4281 0.4732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21369.84865950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17142695 PAW double counting = 18907.07606857 -18762.56663838 entropy T*S EENTRO = 0.05312760 eigenvalues EBANDS = -2133.06081910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44087184 eV energy without entropy = -382.49399944 energy(sigma->0) = -382.45858104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4560702E-02 (-0.1662076E-04) number of electron 183.9999992 magnetization augmentation part 6.1267098 magnetization Broyden mixing: rms(total) = 0.20545E-02 rms(broyden)= 0.20526E-02 rms(prec ) = 0.26643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 6.8385 3.1828 2.3223 2.2153 1.0385 1.0385 1.2291 1.2291 0.9309 0.9309 0.9325 0.7303 0.7303 0.4280 0.4280 0.4736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21370.72135831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16725443 PAW double counting = 18910.63547815 -18766.12611788 entropy T*S EENTRO = 0.05307749 eigenvalues EBANDS = -2132.18838843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44543254 eV energy without entropy = -382.49851003 energy(sigma->0) = -382.46312504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4362934E-02 (-0.2562771E-04) number of electron 183.9999992 magnetization augmentation part 6.1268201 magnetization Broyden mixing: rms(total) = 0.13763E-02 rms(broyden)= 0.13751E-02 rms(prec ) = 0.17469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6229 7.6173 3.9412 2.4380 2.4380 1.3934 0.9881 0.9881 1.1266 1.1266 0.9673 0.8730 0.8730 0.7445 0.7445 0.4280 0.4280 0.4735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.26976289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15989264 PAW double counting = 18913.66595596 -18769.15554568 entropy T*S EENTRO = 0.05301510 eigenvalues EBANDS = -2131.63797263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.44979547 eV energy without entropy = -382.50281057 energy(sigma->0) = -382.46746717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2060369E-02 (-0.1045072E-04) number of electron 183.9999992 magnetization augmentation part 6.1266825 magnetization Broyden mixing: rms(total) = 0.10305E-02 rms(broyden)= 0.10299E-02 rms(prec ) = 0.12091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6232 7.7808 4.0199 2.4684 2.4684 1.4026 1.4026 1.0628 1.0628 1.0365 1.0365 0.9006 0.9006 0.8842 0.7307 0.7307 0.4280 0.4280 0.4735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.54343701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15761976 PAW double counting = 18915.34050424 -18770.83049936 entropy T*S EENTRO = 0.05305852 eigenvalues EBANDS = -2131.36372402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45185584 eV energy without entropy = -382.50491437 energy(sigma->0) = -382.46954202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6371995E-03 (-0.2749374E-05) number of electron 183.9999992 magnetization augmentation part 6.1266310 magnetization Broyden mixing: rms(total) = 0.63315E-03 rms(broyden)= 0.63262E-03 rms(prec ) = 0.79306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6316 7.8405 4.3986 2.4933 2.4933 1.4626 1.4626 1.0392 1.0392 1.1728 1.0400 1.0400 0.9308 0.9308 0.8613 0.7333 0.7333 0.4280 0.4280 0.4735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.55924070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15574972 PAW double counting = 18913.95467534 -18769.44468082 entropy T*S EENTRO = 0.05306431 eigenvalues EBANDS = -2131.34668292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45249304 eV energy without entropy = -382.50555736 energy(sigma->0) = -382.47018115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5101792E-03 (-0.1190391E-05) number of electron 183.9999992 magnetization augmentation part 6.1266523 magnetization Broyden mixing: rms(total) = 0.47629E-03 rms(broyden)= 0.47572E-03 rms(prec ) = 0.58701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7100 8.2571 4.9660 2.7156 2.7156 2.0035 1.6549 1.0582 1.0582 1.1290 1.1290 0.9679 0.9679 0.9201 0.9201 0.9357 0.7361 0.7361 0.4280 0.4280 0.4735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.59919554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15535125 PAW double counting = 18913.89426153 -18769.38435134 entropy T*S EENTRO = 0.05308136 eigenvalues EBANDS = -2131.30677249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45300322 eV energy without entropy = -382.50608458 energy(sigma->0) = -382.47069701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4547805E-03 (-0.2530655E-05) number of electron 183.9999992 magnetization augmentation part 6.1266971 magnetization Broyden mixing: rms(total) = 0.30983E-03 rms(broyden)= 0.30945E-03 rms(prec ) = 0.36643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7056 8.3724 5.4444 3.0182 2.5431 2.1747 1.4288 1.0552 1.0552 0.9939 0.9939 1.0981 1.0981 1.0691 0.9283 0.9283 0.8150 0.7352 0.7352 0.4280 0.4280 0.4735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.63884307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15483174 PAW double counting = 18912.95120829 -18768.44124458 entropy T*S EENTRO = 0.05307768 eigenvalues EBANDS = -2131.26711007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45345800 eV energy without entropy = -382.50653568 energy(sigma->0) = -382.47115056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7451004E-04 (-0.2722646E-06) number of electron 183.9999992 magnetization augmentation part 6.1266950 magnetization Broyden mixing: rms(total) = 0.16650E-03 rms(broyden)= 0.16611E-03 rms(prec ) = 0.21723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7110 8.4154 5.6320 3.0976 2.5655 2.1196 1.5253 1.1031 1.1031 1.1588 1.1588 1.2263 0.9994 0.9994 0.9586 0.9586 0.9744 0.8458 0.7357 0.7357 0.4280 0.4280 0.4735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.64903901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15496884 PAW double counting = 18913.07240000 -18768.56254902 entropy T*S EENTRO = 0.05309192 eigenvalues EBANDS = -2131.25702727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45353251 eV energy without entropy = -382.50662443 energy(sigma->0) = -382.47122982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.8014964E-04 (-0.2590955E-06) number of electron 183.9999992 magnetization augmentation part 6.1266706 magnetization Broyden mixing: rms(total) = 0.16781E-03 rms(broyden)= 0.16756E-03 rms(prec ) = 0.19661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7476 8.6642 5.9268 3.3924 2.4761 2.4761 1.6953 1.6953 1.0728 1.0728 1.2125 1.0650 1.0650 1.0217 1.0217 0.9247 0.9247 0.8438 0.8438 0.7354 0.7354 0.4280 0.4280 0.4735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.66572257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15520150 PAW double counting = 18913.21606918 -18768.70632461 entropy T*S EENTRO = 0.05309368 eigenvalues EBANDS = -2131.24055186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45361266 eV energy without entropy = -382.50670635 energy(sigma->0) = -382.47131056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5028445E-04 (-0.1511603E-06) number of electron 183.9999992 magnetization augmentation part 6.1266531 magnetization Broyden mixing: rms(total) = 0.17213E-03 rms(broyden)= 0.17211E-03 rms(prec ) = 0.18688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7503 8.6736 6.2068 3.6419 2.5511 2.5511 1.8956 1.5193 1.0946 1.0946 1.3175 1.1086 1.1086 0.9942 0.9942 0.9507 0.9507 0.8900 0.8900 0.7358 0.7358 0.4280 0.4280 0.4735 0.7723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.68125830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15532274 PAW double counting = 18913.28593281 -18768.77623609 entropy T*S EENTRO = 0.05309328 eigenvalues EBANDS = -2131.22513941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45366295 eV energy without entropy = -382.50675623 energy(sigma->0) = -382.47136071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1704668E-04 (-0.6354357E-07) number of electron 183.9999992 magnetization augmentation part 6.1266544 magnetization Broyden mixing: rms(total) = 0.10608E-03 rms(broyden)= 0.10604E-03 rms(prec ) = 0.11809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8074 8.7329 6.6446 4.2551 2.7619 2.4403 2.1137 1.4997 1.4997 1.1202 1.1202 1.1839 1.1839 1.1518 1.0401 1.0401 0.9464 0.9464 0.4280 0.4280 0.4735 0.7357 0.7357 0.9306 0.9306 0.8421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.68541325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15526519 PAW double counting = 18913.27286906 -18768.76312913 entropy T*S EENTRO = 0.05309463 eigenvalues EBANDS = -2131.22098852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45367999 eV energy without entropy = -382.50677462 energy(sigma->0) = -382.47137820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1762587E-04 (-0.1270466E-06) number of electron 183.9999992 magnetization augmentation part 6.1266894 magnetization Broyden mixing: rms(total) = 0.11939E-03 rms(broyden)= 0.11923E-03 rms(prec ) = 0.12540E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7811 8.8232 6.6973 4.3975 2.8012 2.4050 2.1757 1.4582 1.4362 1.4362 1.1377 1.1377 1.1721 1.1721 1.0356 1.0356 0.9337 0.9337 0.4280 0.4280 0.4735 0.7358 0.7358 0.8811 0.8811 0.8533 0.7029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.68765876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15504024 PAW double counting = 18913.19385649 -18768.68400549 entropy T*S EENTRO = 0.05309028 eigenvalues EBANDS = -2131.21864240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45369762 eV energy without entropy = -382.50678790 energy(sigma->0) = -382.47139438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3553347E-05 (-0.2992271E-07) number of electron 183.9999992 magnetization augmentation part 6.1266894 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15013.49291642 -Hartree energ DENC = -21371.69030230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15512382 PAW double counting = 18913.21879981 -18768.70897773 entropy T*S EENTRO = 0.05309151 eigenvalues EBANDS = -2131.21605829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45370117 eV energy without entropy = -382.50679268 energy(sigma->0) = -382.47139834 -------------------------------------------------------------------------------------------------------- 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 -57.4837 2 -57.3750 3 -57.9200 4 -57.6892 5 -57.4572 6 -58.0767 7 -92.9758 8 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-24.0062 2.00000 7 -23.7504 2.00000 8 -23.4771 2.00000 9 -20.5559 2.00000 10 -20.5528 2.00000 11 -20.4073 2.00000 12 -20.2727 2.00000 13 -19.5539 2.00000 14 -19.4459 2.00000 15 -17.3326 2.00000 16 -17.1821 2.00000 17 -16.8831 2.00000 18 -16.6465 2.00000 19 -16.4022 2.00000 20 -16.2207 2.00000 21 -13.7315 2.00000 22 -13.5417 2.00000 23 -13.4144 2.00000 24 -13.1847 2.00000 25 -12.8167 2.00000 26 -12.7826 2.00000 27 -12.5623 2.00000 28 -12.4472 2.00000 29 -12.3748 2.00000 30 -12.0819 2.00000 31 -11.8420 2.00000 32 -11.5480 2.00000 33 -11.4981 2.00000 34 -11.3861 2.00000 35 -11.2785 2.00000 36 -11.2197 2.00000 37 -10.5471 2.00000 38 -10.3755 2.00000 39 -10.3456 2.00000 40 -10.1295 2.00000 41 -10.0866 2.00000 42 -9.8847 2.00000 43 -9.8642 2.00000 44 -9.7839 2.00000 45 -9.7394 2.00000 46 -9.6144 2.00000 47 -9.5438 2.00000 48 -9.5287 2.00000 49 -9.5087 2.00000 50 -9.3533 2.00000 51 -9.2127 2.00000 52 -9.1733 2.00000 53 -9.0646 2.00000 54 -9.0530 2.00000 55 -8.9896 2.00000 56 -8.9013 2.00000 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-.196E+01 0.533E+01 -.415E+01 0.120E-04 -.843E-05 0.445E-04 ----------------------------------------------------------------------------------------------- 0.306E+02 -.507E+02 -.360E+02 -.270E-12 0.128E-12 0.711E-14 -.306E+02 0.507E+02 0.360E+02 -.459E-04 -.241E-03 -.145E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.59969 10.52285 5.00767 -0.020098 -0.010467 0.005055 8.16680 7.91015 4.29100 0.005078 0.027466 0.017351 4.26361 9.09737 3.53361 -0.038500 -0.035574 -0.013508 19.46124 12.83920 7.18084 -0.055113 0.257780 -0.076706 16.72506 11.66352 7.62623 -0.035307 0.013047 -0.350841 17.71126 15.52930 7.17014 0.097067 -0.056244 -0.014180 8.20759 9.77733 4.38105 -0.066306 -0.040807 -0.060147 5.20355 10.69260 3.79948 -0.007769 -0.019153 0.073973 10.92301 10.75658 5.51091 -0.603635 -0.110450 -0.101490 13.41146 9.40131 5.25499 0.205068 0.851913 0.618335 11.36932 8.39851 7.39858 -0.253031 -0.400076 0.051421 18.24514 11.57516 6.58884 0.240563 -0.083109 0.361149 19.18389 14.55638 6.48832 0.194124 0.124644 0.101302 18.95516 8.45697 6.41314 0.032571 -0.165043 -0.229305 16.98152 6.44026 5.34683 -0.249296 0.008953 -0.104494 16.83715 7.34811 8.28555 0.058086 0.021867 -0.129816 8.59170 10.40456 2.89779 -0.046855 0.005687 0.026334 9.36357 10.23108 5.46406 -0.084194 0.060771 0.124807 5.93657 11.22883 2.39496 -0.088264 0.097389 -0.187494 4.14033 11.90093 4.22439 -0.176770 0.038637 0.041523 17.83431 11.74058 5.00974 -0.159608 -0.079631 -0.432071 18.75919 10.03206 6.82336 0.185422 -0.110492 0.017142 19.00828 14.32403 4.83849 0.073461 -0.070488 0.060874 20.58565 15.44861 6.70011 -0.210447 -0.032979 -0.145293 11.89498 9.42972 6.09183 -0.050476 0.041917 -0.259790 10.51146 9.16173 8.69431 0.113281 0.094166 -0.102503 13.61926 11.16822 4.98963 0.804924 -0.567090 1.606168 17.56543 7.42480 6.66610 0.161075 0.358018 0.467911 17.91853 7.73080 9.56949 -0.729561 -0.374706 -0.440814 18.00746 5.17961 4.76870 0.346692 -0.224059 0.000616 6.26078 9.95048 5.88806 -0.017970 0.004190 -0.001074 6.85307 11.53549 5.37022 -0.019639 -0.015953 -0.019432 7.83925 10.84329 2.44723 0.021415 -0.024374 0.013450 8.00936 7.44613 5.27634 -0.004081 0.020010 -0.002918 9.11884 7.52936 3.88971 -0.013634 0.014210 0.000744 7.36474 7.57354 3.61702 -0.005349 -0.032878 -0.011462 3.46762 9.22242 2.78384 -0.011223 -0.014090 -0.011737 3.79557 8.74891 4.46844 0.002235 0.008235 -0.009433 4.93021 8.29462 3.18378 0.002330 0.012431 -0.006176 5.37373 11.67606 1.73844 0.093254 -0.071295 0.108580 3.28848 11.64107 4.61063 0.074475 0.024992 -0.034945 11.40062 11.15144 4.16450 -0.333340 -0.010748 -0.053182 10.95188 11.93131 6.44773 0.063756 -0.113515 -0.045664 14.35241 8.66348 6.17589 0.064947 0.168530 -0.172118 13.56934 8.78373 3.90991 -0.241844 -0.077497 -0.102144 10.41927 7.37861 6.82931 0.124593 0.107577 0.174542 12.58072 7.73354 7.98337 -0.099952 0.115942 -0.107405 9.57177 9.51117 8.52259 -0.081702 -0.039186 -0.051821 10.98775 9.78890 9.34102 0.076721 -0.070915 -0.032406 14.62890 11.28055 4.77507 -0.401463 0.725100 0.134157 13.35088 11.68523 5.90293 1.039082 -0.780024 -1.640990 19.19707 12.85017 8.25279 0.427104 0.127457 0.097885 20.52311 12.56484 7.04253 -0.168411 0.085756 0.070643 18.22563 12.49103 4.52399 0.003389 0.130420 0.096785 16.79160 11.71516 8.72291 0.135852 -0.131403 -0.195706 16.40353 10.66796 7.29000 -0.988952 -0.038010 0.411763 16.06976 12.45347 7.24547 -0.328030 -0.081012 0.064554 17.68270 16.54171 6.72767 0.063110 -0.113126 0.011506 17.76605 15.65262 8.26477 0.025962 -0.029663 -0.039100 16.74049 15.05773 6.94342 0.129287 -0.058426 -0.009168 19.23170 15.06049 4.25032 0.007824 0.084802 -0.028007 20.57574 16.10194 7.41369 0.034342 0.114521 0.052829 19.26937 8.35609 4.94491 0.011262 -0.028958 0.141700 20.12424 8.03513 7.23157 0.020317 -0.153836 -0.014508 15.72446 5.79514 5.84386 0.087343 0.062834 -0.028022 16.73271 7.30186 4.15388 -0.003221 -0.025513 0.025066 15.72526 8.34071 8.42504 0.067428 -0.052978 -0.066379 16.31132 5.95865 8.44967 0.055136 0.041397 0.005606 18.07013 8.69035 9.80881 0.165124 0.643602 0.219745 18.70919 7.15434 9.78403 0.540497 -0.312516 0.152229 18.75727 5.40259 4.11103 -0.144466 -0.006817 0.088275 18.30164 4.41361 5.38057 -0.115694 0.168841 -0.111773 ----------------------------------------------------------------------------------- total drift: -0.021208 -0.016237 -0.000404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.4537011730 eV energy without entropy= -382.5067926848 energy(sigma->0) = -382.47139834 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.181 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.193 4 0.672 1.497 0.013 2.182 5 0.672 1.520 0.017 2.210 6 0.670 1.495 0.017 2.182 7 0.668 0.964 0.336 1.967 8 0.673 0.964 0.322 1.959 9 0.681 0.968 0.272 1.921 10 0.684 0.969 0.221 1.874 11 0.677 0.975 0.234 1.885 12 0.670 0.985 0.357 2.012 13 0.671 0.946 0.310 1.927 14 0.672 0.959 0.273 1.905 15 0.678 0.982 0.239 1.899 16 0.678 0.972 0.231 1.882 17 1.244 2.948 0.010 4.202 18 1.237 2.974 0.005 4.217 19 1.242 2.952 0.010 4.204 20 1.245 2.944 0.010 4.200 21 1.241 2.961 0.010 4.212 22 1.234 2.984 0.004 4.222 23 1.242 2.953 0.010 4.205 24 1.246 2.941 0.011 4.197 25 0.973 2.207 0.006 3.187 26 0.965 2.228 0.014 3.207 27 0.985 2.142 0.014 3.142 28 0.975 2.186 0.006 3.166 29 0.960 2.260 0.014 3.234 30 0.965 2.226 0.014 3.205 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 0.162 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 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.151 0.001 0.000 0.152 44 0.150 0.001 0.000 0.150 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.151 47 0.150 0.001 0.000 0.151 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.156 0.004 0.000 0.160 51 0.147 0.003 0.000 0.150 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.149 0.006 0.000 0.156 55 0.161 0.002 0.000 0.163 56 0.162 0.002 0.000 0.164 57 0.163 0.002 0.000 0.165 58 0.160 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.151 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.165 0.004 0.000 0.170 70 0.165 0.004 0.000 0.170 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.72 3.03 91.86 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 693.622 User time (sec): 624.023 System time (sec): 69.599 Elapsed time (sec): 695.283 Maximum memory used (kb): 1305492. Average memory used (kb): N/A Minor page faults: 389774 Major page faults: 0 Voluntary context switches: 12119