vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:54:22 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.367 0.436 0.569- 35 1.10 36 1.10 34 1.10 7 1.87 3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.583 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.491 0.460- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.339 0.573 0.609- 33 0.98 7 1.65 18 0.283 0.490 0.525- 9 1.64 7 1.65 19 0.412 0.632 0.513- 40 0.97 8 1.68 20 0.410 0.639 0.330- 41 0.97 8 1.66 21 0.611 0.322 0.494- 54 0.98 12 1.66 22 0.605 0.446 0.431- 14 1.65 12 1.65 23 0.586 0.210 0.386- 61 0.97 13 1.68 24 0.601 0.211 0.212- 62 0.97 13 1.67 25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76 26 0.228 0.359 0.410- 48 1.02 49 1.02 11 1.72 27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73 28 0.633 0.572 0.487- 14 1.74 16 1.75 15 1.76 29 0.620 0.606 0.299- 69 1.02 70 1.02 16 1.72 30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72 31 0.354 0.505 0.372- 1 1.10 32 0.330 0.582 0.400- 1 1.10 33 0.363 0.605 0.596- 17 0.98 34 0.364 0.395 0.520- 2 1.10 35 0.355 0.418 0.633- 2 1.10 36 0.403 0.447 0.577- 2 1.10 37 0.491 0.558 0.411- 3 1.10 38 0.457 0.500 0.351- 3 1.10 39 0.460 0.496 0.469- 3 1.10 40 0.437 0.661 0.524- 19 0.97 41 0.439 0.647 0.302- 20 0.97 42 0.225 0.542 0.634- 9 1.49 43 0.205 0.523 0.478- 9 1.49 44 0.162 0.341 0.688- 10 1.49 45 0.198 0.437 0.761- 10 1.49 46 0.272 0.326 0.548- 11 1.49 47 0.193 0.294 0.544- 11 1.49 48 0.254 0.384 0.382- 26 1.02 49 0.199 0.370 0.376- 26 1.02 50 0.127 0.509 0.696- 27 1.02 51 0.105 0.455 0.623- 27 1.02 52 0.568 0.369 0.263- 4 1.10 53 0.623 0.342 0.290- 4 1.10 54 0.610 0.275 0.477- 21 0.98 55 0.504 0.412 0.418- 5 1.10 56 0.522 0.401 0.531- 5 1.10 57 0.506 0.330 0.466- 5 1.10 58 0.501 0.184 0.263- 6 1.10 59 0.501 0.262 0.205- 6 1.10 60 0.490 0.260 0.321- 6 1.10 61 0.589 0.161 0.383- 23 0.97 62 0.588 0.207 0.153- 24 0.97 63 0.671 0.462 0.541- 14 1.49 64 0.680 0.490 0.383- 14 1.49 65 0.612 0.661 0.604- 15 1.49 66 0.623 0.546 0.659- 15 1.49 67 0.560 0.625 0.416- 16 1.50 68 0.626 0.694 0.426- 16 1.49 69 0.604 0.568 0.268- 29 1.02 70 0.652 0.610 0.274- 29 1.02 71 0.714 0.582 0.652- 30 1.02 72 0.710 0.658 0.607- 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) 0.354799880 0.545402420 0.422461790 0.367415400 0.436403720 0.568901660 0.458927650 0.530400940 0.411822950 0.587199430 0.337331180 0.309412840 0.523343770 0.378972760 0.463185650 0.510321720 0.237603710 0.267972480 0.335735760 0.512300370 0.533482830 0.409893490 0.587850750 0.418171820 0.230487580 0.495908830 0.556119450 0.174852640 0.412969940 0.679471500 0.226445430 0.347217530 0.523581650 0.582533910 0.370612920 0.426483150 0.571204120 0.248261350 0.291551770 0.648726940 0.490625050 0.460123620 0.639707380 0.599486240 0.597580710 0.609285690 0.625395380 0.408192710 0.339062520 0.572565190 0.608752110 0.282867100 0.490244880 0.525493360 0.411633300 0.631976140 0.513474030 0.410276180 0.638807430 0.330416210 0.611234470 0.321683530 0.494471530 0.605000520 0.445845080 0.431387160 0.586483840 0.209552430 0.385772700 0.600896190 0.211377090 0.211577110 0.210861080 0.417231080 0.587570720 0.227685960 0.359476170 0.409937420 0.127313710 0.461248940 0.672370060 0.633186930 0.571719660 0.487146470 0.620496120 0.605867970 0.298647040 0.692488690 0.619401820 0.634197190 0.354391630 0.504976490 0.372414850 0.329837340 0.582497000 0.400428840 0.362799280 0.604774420 0.595656850 0.364075930 0.395397390 0.520434440 0.354747640 0.418345780 0.633407320 0.403121050 0.447397580 0.577158290 0.490790870 0.557787500 0.411267300 0.457480160 0.499624930 0.351035450 0.459723860 0.496411890 0.469371300 0.436878480 0.661335900 0.523585910 0.438697440 0.647276750 0.301757600 0.224767030 0.541640310 0.634064280 0.205032460 0.522578710 0.478390420 0.162005610 0.341267660 0.687661890 0.197916310 0.437376190 0.761341480 0.272383650 0.325581130 0.548488370 0.193302710 0.293825260 0.543965140 0.254100770 0.383626800 0.382127990 0.199204900 0.370348000 0.376046010 0.127165280 0.508885810 0.695989370 0.104675100 0.455325990 0.622524170 0.567752350 0.369077080 0.263483940 0.622516760 0.342444390 0.289806580 0.609509680 0.274567600 0.476954410 0.504411010 0.411783850 0.418267400 0.521964090 0.400843160 0.530501660 0.506432290 0.330156950 0.465557190 0.501041300 0.184472890 0.263331950 0.501027700 0.261715520 0.204598520 0.489893240 0.260425110 0.320753280 0.589257060 0.161218150 0.383476830 0.587696120 0.207234260 0.152858800 0.670765100 0.461959950 0.540723510 0.680426760 0.490321120 0.383386470 0.612184700 0.661479600 0.603966240 0.623347870 0.546449940 0.658955050 0.559503460 0.624747510 0.415690210 0.626305830 0.694285050 0.425984800 0.603984310 0.567796640 0.268356060 0.651974360 0.609698070 0.274244260 0.713870980 0.582036380 0.651668860 0.709502080 0.658391180 0.606673290 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) 0.35479988 0.54540242 0.42246179 0.36741540 0.43640372 0.56890166 0.45892765 0.53040094 0.41182295 0.58719943 0.33733118 0.30941284 0.52334377 0.37897276 0.46318565 0.51032172 0.23760371 0.26797248 0.33573576 0.51230037 0.53348283 0.40989349 0.58785075 0.41817182 0.23048758 0.49590883 0.55611945 0.17485264 0.41296994 0.67947150 0.22644543 0.34721753 0.52358165 0.58253391 0.37061292 0.42648315 0.57120412 0.24826135 0.29155177 0.64872694 0.49062505 0.46012362 0.63970738 0.59948624 0.59758071 0.60928569 0.62539538 0.40819271 0.33906252 0.57256519 0.60875211 0.28286710 0.49024488 0.52549336 0.41163330 0.63197614 0.51347403 0.41027618 0.63880743 0.33041621 0.61123447 0.32168353 0.49447153 0.60500052 0.44584508 0.43138716 0.58648384 0.20955243 0.38577270 0.60089619 0.21137709 0.21157711 0.21086108 0.41723108 0.58757072 0.22768596 0.35947617 0.40993742 0.12731371 0.46124894 0.67237006 0.63318693 0.57171966 0.48714647 0.62049612 0.60586797 0.29864704 0.69248869 0.61940182 0.63419719 0.35439163 0.50497649 0.37241485 0.32983734 0.58249700 0.40042884 0.36279928 0.60477442 0.59565685 0.36407593 0.39539739 0.52043444 0.35474764 0.41834578 0.63340732 0.40312105 0.44739758 0.57715829 0.49079087 0.55778750 0.41126730 0.45748016 0.49962493 0.35103545 0.45972386 0.49641189 0.46937130 0.43687848 0.66133590 0.52358591 0.43869744 0.64727675 0.30175760 0.22476703 0.54164031 0.63406428 0.20503246 0.52257871 0.47839042 0.16200561 0.34126766 0.68766189 0.19791631 0.43737619 0.76134148 0.27238365 0.32558113 0.54848837 0.19330271 0.29382526 0.54396514 0.25410077 0.38362680 0.38212799 0.19920490 0.37034800 0.37604601 0.12716528 0.50888581 0.69598937 0.10467510 0.45532599 0.62252417 0.56775235 0.36907708 0.26348394 0.62251676 0.34244439 0.28980658 0.60950968 0.27456760 0.47695441 0.50441101 0.41178385 0.41826740 0.52196409 0.40084316 0.53050166 0.50643229 0.33015695 0.46555719 0.50104130 0.18447289 0.26333195 0.50102770 0.26171552 0.20459852 0.48989324 0.26042511 0.32075328 0.58925706 0.16121815 0.38347683 0.58769612 0.20723426 0.15285880 0.67076510 0.46195995 0.54072351 0.68042676 0.49032112 0.38338647 0.61218470 0.66147960 0.60396624 0.62334787 0.54644994 0.65895505 0.55950346 0.62474751 0.41569021 0.62630583 0.69428505 0.42598480 0.60398431 0.56779664 0.26835606 0.65197436 0.60969807 0.27424426 0.71387098 0.58203638 0.65166886 0.70950208 0.65839118 0.60667329 position of ions in cartesian coordinates (Angst): 10.64399640 10.90804840 6.33692685 11.02246200 8.72807440 8.53352490 13.76782950 10.60801880 6.17734425 17.61598290 6.74662360 4.64119260 15.70031310 7.57945520 6.94778475 15.30965160 4.75207420 4.01958720 10.07207280 10.24600740 8.00224245 12.29680470 11.75701500 6.27257730 6.91462740 9.91817660 8.34179175 5.24557920 8.25939880 10.19207250 6.79336290 6.94435060 7.85372475 17.47601730 7.41225840 6.39724725 17.13612360 4.96522700 4.37327655 19.46180820 9.81250100 6.90185430 19.19122140 11.98972480 8.96371065 18.27857070 12.50790760 6.12289065 10.17187560 11.45130380 9.13128165 8.48601300 9.80489760 7.88240040 12.34899900 12.63952280 7.70211045 12.30828540 12.77614860 4.95624315 18.33703410 6.43367060 7.41707295 18.15001560 8.91690160 6.47080740 17.59451520 4.19104860 5.78659050 18.02688570 4.22754180 3.17365665 6.32583240 8.34462160 8.81356080 6.83057880 7.18952340 6.14906130 3.81941130 9.22497880 10.08555090 18.99560790 11.43439320 7.30719705 18.61488360 12.11735940 4.47970560 20.77466070 12.38803640 9.51295785 10.63174890 10.09952980 5.58622275 9.89512020 11.64994000 6.00643260 10.88397840 12.09548840 8.93485275 10.92227790 7.90794780 7.80651660 10.64242920 8.36691560 9.50110980 12.09363150 8.94795160 8.65737435 14.72372610 11.15575000 6.16900950 13.72440480 9.99249860 5.26553175 13.79171580 9.92823780 7.04056950 13.10635440 13.22671800 7.85378865 13.16092320 12.94553500 4.52636400 6.74301090 10.83280620 9.51096420 6.15097380 10.45157420 7.17585630 4.86016830 6.82535320 10.31492835 5.93748930 8.74752380 11.42012220 8.17150950 6.51162260 8.22732555 5.79908130 5.87650520 8.15947710 7.62302310 7.67253600 5.73191985 5.97614700 7.40696000 5.64069015 3.81495840 10.17771620 10.43984055 3.14025300 9.10651980 9.33786255 17.03257050 7.38154160 3.95225910 18.67550280 6.84888780 4.34709870 18.28529040 5.49135200 7.15431615 15.13233030 8.23567700 6.27401100 15.65892270 8.01686320 7.95752490 15.19296870 6.60313900 6.98335785 15.03123900 3.68945780 3.94997925 15.03083100 5.23431040 3.06897780 14.69679720 5.20850220 4.81129920 17.67771180 3.22436300 5.75215245 17.63088360 4.14468520 2.29288200 20.12295300 9.23919900 8.11085265 20.41280280 9.80642240 5.75079705 18.36554100 13.22959200 9.05949360 18.70043610 10.92899880 9.88432575 16.78510380 12.49495020 6.23535315 18.78917490 13.88570100 6.38977200 18.11952930 11.35593280 4.02534090 19.55923080 12.19396140 4.11366390 21.41612940 11.64072760 9.77503290 21.28506240 13.16782360 9.10009935 -------------------------------------------------------------------------------------------------------- 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 1508448. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2380 Maximum index for augmentation-charges 4251 (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 : 306 total energy-change (2. order) : 0.1618943E+04 (-0.4228081E+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 = 14853.27389434 -Hartree energ DENC = -20371.26729656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76083646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01870497 eigenvalues EBANDS = -932.65552584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1618.94315561 eV energy without entropy = 1618.96186059 energy(sigma->0) = 1618.94939060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1320913E+04 (-0.1242021E+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 = 14853.27389434 -Hartree energ DENC = -20371.26729656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76083646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04683874 eigenvalues EBANDS = -2253.63455846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 298.02966671 eV energy without entropy = 297.98282797 energy(sigma->0) = 298.01405380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6521378E+03 (-0.6485413E+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 = 14853.27389434 -Hartree energ DENC = -20371.26729656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76083646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01957129 eigenvalues EBANDS = -2905.74510933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.10815161 eV energy without entropy = -354.12772291 energy(sigma->0) = -354.11467538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7915518E+02 (-0.7881395E+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 = 14853.27389434 -Hartree energ DENC = -20371.26729656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76083646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03020338 eigenvalues EBANDS = -2984.91091656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26332675 eV energy without entropy = -433.29353014 energy(sigma->0) = -433.27339455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1843789E+01 (-0.1841554E+01) number of electron 184.0000003 magnetization augmentation part 8.2936627 magnetization Broyden mixing: rms(total) = 0.42663E+01 rms(broyden)= 0.42637E+01 rms(prec ) = 0.44265E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -20371.26729656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76083646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03039295 eigenvalues EBANDS = -2986.75489475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10711536 eV energy without entropy = -435.13750832 energy(sigma->0) = -435.11724635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4604191E+02 (-0.1504935E+02) number of electron 183.9999999 magnetization augmentation part 6.3963823 magnetization Broyden mixing: rms(total) = 0.20845E+01 rms(broyden)= 0.20838E+01 rms(prec ) = 0.21224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -20798.03763836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11319762 PAW double counting = 10128.89877597 -9983.41384565 entropy T*S EENTRO = 0.04350444 eigenvalues EBANDS = -2534.18480169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.06520773 eV energy without entropy = -389.10871218 energy(sigma->0) = -389.07970921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3495968E+01 (-0.1253471E+01) number of electron 183.9999998 magnetization augmentation part 6.1006686 magnetization Broyden mixing: rms(total) = 0.10423E+01 rms(broyden)= 0.10421E+01 rms(prec ) = 0.10674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -20938.03922527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31735255 PAW double counting = 15038.32687280 -14893.56120111 entropy T*S EENTRO = 0.04556947 eigenvalues EBANDS = -2398.17420770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56923932 eV energy without entropy = -385.61480879 energy(sigma->0) = -385.58442914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1429327E+01 (-0.2612694E+00) number of electron 183.9999998 magnetization augmentation part 6.1986668 magnetization Broyden mixing: rms(total) = 0.43279E+00 rms(broyden)= 0.43271E+00 rms(prec ) = 0.45151E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 2.2511 1.0714 1.0714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21008.26731601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.28664301 PAW double counting = 17259.65182098 -17115.09578597 entropy T*S EENTRO = 0.02798577 eigenvalues EBANDS = -2330.25886022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13991250 eV energy without entropy = -384.16789827 energy(sigma->0) = -384.14924109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5525588E+00 (-0.9580515E-01) number of electron 183.9999998 magnetization augmentation part 6.1691782 magnetization Broyden mixing: rms(total) = 0.11267E+00 rms(broyden)= 0.11249E+00 rms(prec ) = 0.13241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 2.3038 1.1115 0.9719 0.9719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21088.08742676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.42662063 PAW double counting = 18916.14360956 -18771.88886776 entropy T*S EENTRO = 0.02246010 eigenvalues EBANDS = -2253.71934937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58735366 eV energy without entropy = -383.60981376 energy(sigma->0) = -383.59484036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.7290945E-01 (-0.1943798E-01) number of electron 183.9999999 magnetization augmentation part 6.1588529 magnetization Broyden mixing: rms(total) = 0.84813E-01 rms(broyden)= 0.84608E-01 rms(prec ) = 0.10064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 2.2503 1.3551 1.0234 1.0234 0.5899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21106.90933120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00436290 PAW double counting = 19020.18566203 -18875.90232790 entropy T*S EENTRO = 0.04382779 eigenvalues EBANDS = -2235.45223776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51444421 eV energy without entropy = -383.55827200 energy(sigma->0) = -383.52905347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2200007E-01 (-0.7568327E-02) number of electron 183.9999998 magnetization augmentation part 6.1551109 magnetization Broyden mixing: rms(total) = 0.68958E-01 rms(broyden)= 0.68761E-01 rms(prec ) = 0.84987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 1.9707 1.9707 1.1459 1.1459 0.9098 0.4522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21118.73895811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23042826 PAW double counting = 19006.05673828 -18861.72343009 entropy T*S EENTRO = 0.04429305 eigenvalues EBANDS = -2223.87711548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49244414 eV energy without entropy = -383.53673719 energy(sigma->0) = -383.50720849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1257037E-01 (-0.2394835E-01) number of electron 183.9999998 magnetization augmentation part 6.1558088 magnetization Broyden mixing: rms(total) = 0.48478E-01 rms(broyden)= 0.48284E-01 rms(prec ) = 0.60225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 2.1691 2.1691 1.2028 1.2028 1.0269 0.7151 0.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21134.85818229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52184991 PAW double counting = 18989.44149880 -18845.04550497 entropy T*S EENTRO = 0.03946265 eigenvalues EBANDS = -2208.09459781 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47987377 eV energy without entropy = -383.51933642 energy(sigma->0) = -383.49302799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.7714207E-02 (-0.2116525E-02) number of electron 183.9999998 magnetization augmentation part 6.1540345 magnetization Broyden mixing: rms(total) = 0.46370E-01 rms(broyden)= 0.46320E-01 rms(prec ) = 0.55655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 2.5644 2.5644 1.0813 1.0813 0.9229 0.9229 0.6427 0.4360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21147.65470835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77408556 PAW double counting = 18996.03514814 -18851.61371466 entropy T*S EENTRO = 0.04050921 eigenvalues EBANDS = -2195.56907939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47215956 eV energy without entropy = -383.51266877 energy(sigma->0) = -383.48566263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5815370E-03 (-0.5941680E-02) number of electron 183.9999998 magnetization augmentation part 6.1515512 magnetization Broyden mixing: rms(total) = 0.51395E-01 rms(broyden)= 0.51225E-01 rms(prec ) = 0.58728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2827 2.7726 2.7726 1.0756 1.0756 1.0889 1.0889 0.9350 0.4152 0.3197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21158.63289785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93657843 PAW double counting = 18969.88944940 -18825.44129679 entropy T*S EENTRO = 0.03961483 eigenvalues EBANDS = -2184.77862599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47157803 eV energy without entropy = -383.51119286 energy(sigma->0) = -383.48478297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1965473E-03 (-0.3301591E-02) number of electron 183.9999999 magnetization augmentation part 6.1490962 magnetization Broyden mixing: rms(total) = 0.27429E-01 rms(broyden)= 0.27332E-01 rms(prec ) = 0.33795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2486 3.0151 2.5731 1.0393 1.0393 1.1240 1.1240 0.9103 0.9103 0.3751 0.3751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21167.42509394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05254058 PAW double counting = 18952.46128679 -18807.99927584 entropy T*S EENTRO = 0.04245900 eigenvalues EBANDS = -2176.11889801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47138148 eV energy without entropy = -383.51384048 energy(sigma->0) = -383.48553448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4120375E-02 (-0.4810745E-03) number of electron 183.9999998 magnetization augmentation part 6.1497555 magnetization Broyden mixing: rms(total) = 0.16355E-01 rms(broyden)= 0.16332E-01 rms(prec ) = 0.21902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2268 3.1384 2.5222 1.0365 1.0365 1.1021 1.1021 0.9725 0.9211 0.9211 0.3817 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21170.63701502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08512247 PAW double counting = 18951.31827694 -18806.85540049 entropy T*S EENTRO = 0.04146156 eigenvalues EBANDS = -2172.94354725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47550185 eV energy without entropy = -383.51696341 energy(sigma->0) = -383.48932237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.5631931E-02 (-0.1030920E-03) number of electron 183.9999998 magnetization augmentation part 6.1497760 magnetization Broyden mixing: rms(total) = 0.10150E-01 rms(broyden)= 0.10113E-01 rms(prec ) = 0.15182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 3.5969 2.5451 1.3589 1.3589 1.1235 1.1235 1.0952 1.0952 0.8816 0.8816 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21173.64080769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10970433 PAW double counting = 18952.82552620 -18808.36088413 entropy T*S EENTRO = 0.04114682 eigenvalues EBANDS = -2169.97141925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48113379 eV energy without entropy = -383.52228060 energy(sigma->0) = -383.49484939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1350342E-01 (-0.2463985E-03) number of electron 183.9999998 magnetization augmentation part 6.1489826 magnetization Broyden mixing: rms(total) = 0.84833E-02 rms(broyden)= 0.84443E-02 rms(prec ) = 0.11079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3946 4.5057 2.4904 2.1247 1.1009 1.1009 1.2004 1.0253 1.0253 1.0220 0.8960 0.8960 0.3713 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21181.36915222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16318097 PAW double counting = 18942.44095028 -18797.97074767 entropy T*S EENTRO = 0.04070838 eigenvalues EBANDS = -2162.31517688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49463721 eV energy without entropy = -383.53534559 energy(sigma->0) = -383.50820667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8575999E-02 (-0.1652855E-03) number of electron 183.9999998 magnetization augmentation part 6.1485368 magnetization Broyden mixing: rms(total) = 0.14098E-01 rms(broyden)= 0.14074E-01 rms(prec ) = 0.16268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3911 4.7841 2.4849 2.2401 1.2125 1.2125 1.2235 0.9851 0.9851 1.0194 1.0194 0.7833 0.7833 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21185.87375014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19254518 PAW double counting = 18939.58273427 -18795.11318179 entropy T*S EENTRO = 0.04015500 eigenvalues EBANDS = -2157.84731565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50321321 eV energy without entropy = -383.54336821 energy(sigma->0) = -383.51659821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4223379E-02 (-0.5064274E-04) number of electron 183.9999998 magnetization augmentation part 6.1490933 magnetization Broyden mixing: rms(total) = 0.57263E-02 rms(broyden)= 0.56602E-02 rms(prec ) = 0.67263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 5.2441 2.4532 2.4532 1.2586 1.2586 1.2194 1.2194 1.0386 1.0386 0.9516 0.9516 0.9166 0.7726 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21187.05368408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19063287 PAW double counting = 18937.16670824 -18792.69652574 entropy T*S EENTRO = 0.04050215 eigenvalues EBANDS = -2156.67066997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50743659 eV energy without entropy = -383.54793874 energy(sigma->0) = -383.52093730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6110712E-02 (-0.6346199E-04) number of electron 183.9999998 magnetization augmentation part 6.1488112 magnetization Broyden mixing: rms(total) = 0.34380E-02 rms(broyden)= 0.34049E-02 rms(prec ) = 0.42683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5217 6.4033 2.8459 2.4161 1.2369 1.2369 1.4522 1.4522 1.2061 0.9569 0.9569 0.9139 0.9139 0.8068 0.8068 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21188.46946245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19228929 PAW double counting = 18940.79704698 -18796.32683516 entropy T*S EENTRO = 0.04053082 eigenvalues EBANDS = -2155.26271671 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51354730 eV energy without entropy = -383.55407812 energy(sigma->0) = -383.52705757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4181791E-02 (-0.2051362E-04) number of electron 183.9999998 magnetization augmentation part 6.1489181 magnetization Broyden mixing: rms(total) = 0.25015E-02 rms(broyden)= 0.24987E-02 rms(prec ) = 0.29955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5520 6.8521 3.0823 2.4084 1.2069 1.2069 1.5644 1.5644 0.9648 0.9648 1.1579 1.0966 1.0966 0.9218 0.7767 0.7767 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.35338902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18631735 PAW double counting = 18941.53204085 -18797.06087811 entropy T*S EENTRO = 0.04041911 eigenvalues EBANDS = -2154.37783920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51772909 eV energy without entropy = -383.55814820 energy(sigma->0) = -383.53120213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2419250E-02 (-0.1321647E-04) number of electron 183.9999998 magnetization augmentation part 6.1488218 magnetization Broyden mixing: rms(total) = 0.19599E-02 rms(broyden)= 0.19581E-02 rms(prec ) = 0.23346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6032 7.4431 3.4955 2.1072 2.1072 1.2647 1.2647 1.4086 1.4086 1.1440 1.1440 0.9744 0.9744 0.8847 0.8847 0.8047 0.8047 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.64856389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18348802 PAW double counting = 18942.50509641 -18798.03416680 entropy T*S EENTRO = 0.04045679 eigenvalues EBANDS = -2154.08205881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52014834 eV energy without entropy = -383.56060513 energy(sigma->0) = -383.53363394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1905263E-02 (-0.8957239E-05) number of electron 183.9999998 magnetization augmentation part 6.1487213 magnetization Broyden mixing: rms(total) = 0.18089E-02 rms(broyden)= 0.18087E-02 rms(prec ) = 0.20696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6542 7.8558 4.0920 2.3483 2.3483 1.1924 1.1924 1.3024 1.3024 1.3514 1.3514 0.9136 0.9136 0.9460 0.9460 0.9390 0.8456 0.8456 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.77752389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17898845 PAW double counting = 18943.39318856 -18798.92216263 entropy T*S EENTRO = 0.04048406 eigenvalues EBANDS = -2153.95062809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52205360 eV energy without entropy = -383.56253766 energy(sigma->0) = -383.53554829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1016525E-02 (-0.6456907E-05) number of electron 183.9999998 magnetization augmentation part 6.1486685 magnetization Broyden mixing: rms(total) = 0.15446E-02 rms(broyden)= 0.15270E-02 rms(prec ) = 0.17537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6692 8.0947 4.3514 2.4714 2.4714 1.4663 1.4663 1.2110 1.2110 1.2456 1.2456 1.0820 1.0820 0.8676 0.8676 0.9794 0.8332 0.8332 0.8609 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.81670312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17706358 PAW double counting = 18944.88704735 -18800.41583616 entropy T*S EENTRO = 0.04034584 eigenvalues EBANDS = -2153.91058756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52307013 eV energy without entropy = -383.56341597 energy(sigma->0) = -383.53651874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.3140288E-03 (-0.2033748E-05) number of electron 183.9999998 magnetization augmentation part 6.1487069 magnetization Broyden mixing: rms(total) = 0.59939E-03 rms(broyden)= 0.59644E-03 rms(prec ) = 0.66123E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6529 8.2084 4.3945 2.4969 2.4969 1.5432 1.5432 1.1940 1.1940 1.3023 1.3023 1.0942 1.0942 0.8700 0.8700 1.0053 0.8991 0.8991 0.7803 0.7803 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.81560837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17639591 PAW double counting = 18944.57453838 -18800.10322528 entropy T*S EENTRO = 0.04040876 eigenvalues EBANDS = -2153.91149349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52338416 eV energy without entropy = -383.56379292 energy(sigma->0) = -383.53685375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1302755E-03 (-0.4465117E-06) number of electron 183.9999998 magnetization augmentation part 6.1487144 magnetization Broyden mixing: rms(total) = 0.34000E-03 rms(broyden)= 0.33852E-03 rms(prec ) = 0.40242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7073 8.4756 5.0867 2.6234 2.6234 1.7044 1.7044 1.4277 1.4277 1.1832 1.1832 0.3714 0.3714 1.1721 0.8859 0.8859 1.0322 1.0322 0.9633 0.9633 0.8065 0.8065 0.8301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.82149954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17628256 PAW double counting = 18944.10450480 -18799.63324204 entropy T*S EENTRO = 0.04040918 eigenvalues EBANDS = -2153.90556933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52351443 eV energy without entropy = -383.56392361 energy(sigma->0) = -383.53698416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.1788856E-03 (-0.8993903E-06) number of electron 183.9999998 magnetization augmentation part 6.1486734 magnetization Broyden mixing: rms(total) = 0.18210E-03 rms(broyden)= 0.18173E-03 rms(prec ) = 0.22711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7047 8.6210 5.3525 2.8683 2.5341 1.3631 1.3631 1.5345 1.5345 1.1589 1.1589 1.4553 1.1659 1.1659 0.3714 0.3714 1.0194 1.0194 0.8775 0.8775 0.9061 0.9061 0.7915 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.82555791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17629606 PAW double counting = 18943.90319428 -18799.43203824 entropy T*S EENTRO = 0.04040248 eigenvalues EBANDS = -2153.90158993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52369332 eV energy without entropy = -383.56409580 energy(sigma->0) = -383.53716081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7037814E-04 (-0.2432960E-06) number of electron 183.9999998 magnetization augmentation part 6.1486737 magnetization Broyden mixing: rms(total) = 0.17703E-03 rms(broyden)= 0.17677E-03 rms(prec ) = 0.21268E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7390 8.6958 5.6868 3.0948 2.5035 1.8558 1.7485 1.7485 1.3804 1.3804 1.1806 1.1806 1.2142 1.2142 0.3714 0.3714 0.8839 0.8839 1.0185 1.0185 0.9265 0.9265 0.8497 0.8015 0.8015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.82514205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17626902 PAW double counting = 18943.80899700 -18799.33781528 entropy T*S EENTRO = 0.04039579 eigenvalues EBANDS = -2153.90206812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52376370 eV energy without entropy = -383.56415949 energy(sigma->0) = -383.53722896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.5373737E-04 (-0.2527468E-06) number of electron 183.9999998 magnetization augmentation part 6.1486899 magnetization Broyden mixing: rms(total) = 0.17654E-03 rms(broyden)= 0.17556E-03 rms(prec ) = 0.19773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7248 8.8283 5.7237 3.3314 2.4556 2.1315 1.3240 1.3240 1.1673 1.1673 1.4575 1.4575 1.4333 1.4333 0.3714 0.3714 1.0456 1.0456 0.8738 0.8738 1.0000 0.9295 0.9295 0.8143 0.8143 0.8153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.82041355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17623357 PAW double counting = 18943.75274670 -18799.28156514 entropy T*S EENTRO = 0.04040552 eigenvalues EBANDS = -2153.90682448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52381743 eV energy without entropy = -383.56422296 energy(sigma->0) = -383.53728594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1435022E-04 (-0.6831034E-07) number of electron 183.9999998 magnetization augmentation part 6.1486906 magnetization Broyden mixing: rms(total) = 0.69146E-04 rms(broyden)= 0.68887E-04 rms(prec ) = 0.82771E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7723 8.8680 5.9829 3.5055 2.5574 2.5574 2.1560 1.3363 1.3363 1.5366 1.5366 1.1880 1.1880 0.3714 0.3714 1.1953 1.1953 1.0556 1.0556 0.8799 0.8799 0.9584 0.9584 0.9656 0.8158 0.8158 0.8133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.82260763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17627233 PAW double counting = 18943.64591540 -18799.17474136 entropy T*S EENTRO = 0.04039472 eigenvalues EBANDS = -2153.90466518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52383178 eV energy without entropy = -383.56422650 energy(sigma->0) = -383.53729669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1925417E-04 (-0.1207995E-06) number of electron 183.9999998 magnetization augmentation part 6.1486743 magnetization Broyden mixing: rms(total) = 0.12375E-03 rms(broyden)= 0.12369E-03 rms(prec ) = 0.12984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7620 8.9553 6.3132 4.2156 2.7309 2.3765 1.6457 1.6457 1.3155 1.3155 1.5368 1.1611 1.1611 1.2280 1.2280 0.3714 0.3714 1.0149 1.0149 0.8822 0.8822 0.9849 0.9849 0.8948 0.8948 0.8125 0.8125 0.8224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.82142126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17630757 PAW double counting = 18943.62118647 -18799.15004374 entropy T*S EENTRO = 0.04038816 eigenvalues EBANDS = -2153.90586817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52385104 eV energy without entropy = -383.56423920 energy(sigma->0) = -383.53731376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2530984E-05 (-0.2544216E-07) number of electron 183.9999998 magnetization augmentation part 6.1486743 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.27389434 -Hartree energ DENC = -21189.81923318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17624383 PAW double counting = 18943.62038840 -18799.14922085 entropy T*S EENTRO = 0.04038657 eigenvalues EBANDS = -2153.90801828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52385357 eV energy without entropy = -383.56424014 energy(sigma->0) = -383.53731576 -------------------------------------------------------------------------------------------------------- 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 -57.6041 2 -57.5239 3 -57.9009 4 -57.7053 5 -57.6092 6 -58.0365 7 -93.1706 8 -93.4619 9 -93.2933 10 -93.0089 11 -92.9613 12 -93.2395 13 -93.6027 14 -93.2842 15 -93.0258 16 -93.1639 17 -79.4724 18 -79.9149 19 -80.4003 20 -80.1540 21 -79.5659 22 -79.9244 23 -80.5195 24 -80.2919 25 -72.1760 26 -72.3532 27 -72.4989 28 -72.1423 29 -72.6249 30 -72.4005 31 -41.7099 32 -41.6316 33 -43.5286 34 -41.3377 35 -41.2837 36 -41.3686 37 -41.7089 38 -41.7526 39 -41.6865 40 -44.7502 41 -44.5760 42 -40.0497 43 -39.9508 44 -40.0118 45 -40.0049 46 -39.9146 47 -39.9935 48 -43.0618 49 -43.0771 50 -43.1939 51 -43.2072 52 -41.8350 53 -41.7382 54 -43.6418 55 -41.4601 56 -41.3993 57 -41.4664 58 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-6.0281 2.00002 89 -5.8022 2.00607 90 -5.5753 2.06816 91 -5.5312 2.02793 92 -5.4821 1.89780 93 -0.9405 -0.00000 94 -0.7231 -0.00000 95 -0.5482 -0.00000 96 -0.4693 -0.00000 97 -0.2934 -0.00000 98 -0.2790 -0.00000 99 -0.1153 -0.00000 100 -0.0426 -0.00000 101 0.0388 0.00000 102 0.1934 0.00000 103 0.2161 0.00000 104 0.2418 0.00000 105 0.2903 0.00000 106 0.3499 0.00000 107 0.4084 0.00000 108 0.4260 0.00000 109 0.4755 0.00000 110 0.4881 0.00000 111 0.5283 0.00000 112 0.5776 0.00000 113 0.6088 0.00000 114 0.6630 0.00000 115 0.7085 0.00000 116 0.7131 0.00000 117 0.7432 0.00000 118 0.7734 0.00000 119 0.8187 0.00000 120 0.8361 0.00000 121 0.8514 0.00000 122 0.8824 0.00000 123 0.9156 0.00000 124 0.9255 0.00000 125 0.9960 0.00000 126 1.0165 0.00000 127 1.0606 0.00000 128 1.0678 0.00000 129 1.0899 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004 13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005 -0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002 -0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441 -0.001 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010 0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004 0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652 total augmentation occupancy for first ion, spin component: 1 7.264 -3.079 0.017 -0.194 -0.117 0.002 -0.030 -0.018 -3.079 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010 0.017 -0.012 1.593 -0.005 0.003 0.137 0.005 -0.006 -0.194 0.156 -0.005 1.600 -0.006 0.005 0.128 0.002 -0.117 0.086 0.003 -0.006 1.593 -0.006 0.002 0.128 0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 3057.89844 5548.56194 6246.80113 1030.90056 1064.14781 -901.97802 Hartree 5134.09390 7573.84415 8481.86929 802.99846 900.24296 -860.25970 E(xc) -724.08960 -723.61383 -724.11660 0.69941 0.40844 0.00814 Local -10172.69940-15084.94306-16733.18343 -1791.27207 -1951.17423 1774.72156 n-local -63.44504 -63.57773 -66.42172 0.33317 0.45504 1.17194 augment 10.05988 9.30827 11.91423 -2.14391 -0.59574 -0.50149 Kinetic 2734.36774 2716.87780 2758.92327 -41.74174 -13.36200 -13.02626 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.0513432 -10.7797073 -11.4510684 -0.2261069 0.1222790 0.1361720 in kB -1.9673568 -1.9190003 -2.0385158 -0.0402515 0.0217681 0.0242413 external PRESSURE = -1.9749576 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.896E+02 -.164E+02 0.116E+03 -.882E+02 0.162E+02 -.113E+03 -.136E+01 0.203E+00 -.339E+01 0.177E-03 0.367E-04 -.151E-04 -.254E+02 0.126E+03 -.783E+02 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0.132E-05 0.198E+02 0.329E+02 0.662E+02 -.234E+02 -.383E+02 -.696E+02 0.358E+01 0.535E+01 0.329E+01 -.340E-04 -.341E-04 0.411E-05 -.892E+02 -.250E+02 0.536E+02 0.960E+02 0.257E+02 -.562E+02 -.670E+01 -.630E+00 0.266E+01 0.313E-04 -.349E-06 0.188E-04 -.782E+02 0.418E+02 -.375E+02 0.826E+02 -.470E+02 0.395E+02 -.448E+01 0.522E+01 -.195E+01 -.141E-03 0.999E-04 -.792E-04 -.672E+02 -.724E+02 0.139E+02 0.707E+02 0.779E+02 -.167E+02 -.355E+01 -.552E+01 0.280E+01 -.127E-03 -.141E-03 0.221E-04 ----------------------------------------------------------------------------------------------- -.427E+02 0.214E+02 0.930E+02 -.185E-12 -.114E-12 0.288E-12 0.427E+02 -.215E+02 -.929E+02 0.298E-02 0.191E-02 0.354E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.64400 10.90805 6.33693 -0.004416 0.007621 -0.003273 11.02246 8.72807 8.53352 -0.000843 -0.005839 0.001613 13.76783 10.60802 6.17734 -0.012962 0.013693 0.002680 17.61598 6.74662 4.64119 0.003907 -0.012371 -0.000352 15.70031 7.57946 6.94778 -0.003572 -0.011494 0.003634 15.30965 4.75207 4.01959 -0.001351 -0.002622 0.002250 10.07207 10.24601 8.00224 0.006821 0.011084 0.005401 12.29680 11.75702 6.27258 0.004219 0.013988 0.001170 6.91463 9.91818 8.34179 0.030372 -0.001119 -0.011419 5.24558 8.25940 10.19207 0.004165 0.001841 0.004758 6.79336 6.94435 7.85372 -0.005791 -0.008796 -0.000542 17.47602 7.41226 6.39725 -0.010751 0.011935 0.007648 17.13612 4.96523 4.37328 0.007472 0.000705 -0.005267 19.46181 9.81250 6.90185 0.007805 0.027274 -0.017038 19.19122 11.98972 8.96371 0.027662 0.012480 -0.017031 18.27857 12.50791 6.12289 -0.014294 0.003052 0.024977 10.17188 11.45130 9.13128 -0.005643 -0.007019 -0.000035 8.48601 9.80490 7.88240 -0.032388 -0.002473 0.006018 12.34900 12.63952 7.70211 -0.009692 0.011573 -0.007408 12.30829 12.77615 4.95624 -0.014350 0.018449 0.013255 18.33703 6.43367 7.41707 0.028676 -0.013221 -0.007899 18.15002 8.91690 6.47081 -0.009084 -0.021162 0.005337 17.59452 4.19105 5.78659 0.002899 -0.000659 -0.000408 18.02689 4.22754 3.17366 0.001987 0.000561 -0.009232 6.32583 8.34462 8.81356 -0.003634 0.004595 -0.003747 6.83058 7.18952 6.14906 -0.005790 0.000138 -0.000134 3.81941 9.22498 10.08555 -0.001132 -0.000762 -0.001336 18.99561 11.43439 7.30720 -0.000605 0.004927 -0.006975 18.61488 12.11736 4.47971 -0.039860 0.021953 0.030575 20.77466 12.38804 9.51296 0.056590 0.008508 -0.007951 10.63175 10.09953 5.58622 0.004580 0.002889 -0.001476 9.89512 11.64994 6.00643 -0.015611 -0.003258 -0.000078 10.88398 12.09549 8.93485 0.000951 -0.002051 -0.001879 10.92228 7.90795 7.80652 0.000815 -0.006035 -0.001767 10.64243 8.36692 9.50111 0.000519 -0.000187 0.002565 12.09363 8.94795 8.65737 0.004970 -0.000125 0.000061 14.72373 11.15575 6.16901 0.000922 0.018258 -0.006178 13.72440 9.99250 5.26553 -0.005802 0.007190 -0.008025 13.79172 9.92824 7.04057 -0.013394 0.004299 0.009943 13.10635 13.22672 7.85379 -0.003621 0.006083 0.001593 13.16092 12.94554 4.52636 -0.003491 0.006876 -0.001975 6.74301 10.83281 9.51096 0.000378 -0.001187 -0.000622 6.15097 10.45157 7.17586 0.000752 -0.002781 -0.002259 4.86017 6.82535 10.31493 0.001075 -0.003409 0.005078 5.93749 8.74752 11.42012 0.000241 0.001675 -0.006195 8.17151 6.51162 8.22733 -0.001249 -0.002200 -0.001634 5.79908 5.87651 8.15948 0.003003 0.002532 -0.001344 7.62302 7.67254 5.73192 -0.002185 -0.002405 0.001126 5.97615 7.40696 5.64069 0.001863 -0.000908 0.001502 3.81496 10.17772 10.43984 0.002258 0.000663 -0.000932 3.14025 9.10652 9.33786 0.002849 -0.000807 0.003910 17.03257 7.38154 3.95226 0.003244 0.004247 0.007462 18.67550 6.84889 4.34710 0.007657 -0.000574 -0.008607 18.28529 5.49135 7.15432 0.012852 -0.010410 0.005798 15.13233 8.23568 6.27401 0.001398 -0.014621 -0.009573 15.65892 8.01686 7.95752 0.003729 -0.020903 -0.011095 15.19297 6.60314 6.98336 0.024535 -0.006818 0.011046 15.03124 3.68946 3.94998 0.004867 -0.003022 0.003214 15.03083 5.23431 3.06898 -0.002622 0.001733 0.002848 14.69680 5.20850 4.81130 -0.001479 0.000130 0.004654 17.67771 3.22436 5.75215 0.006114 0.005448 -0.003689 17.63088 4.14469 2.29288 -0.000248 0.003627 0.004904 20.12295 9.23920 8.11085 0.004521 -0.007419 0.009230 20.41280 9.80642 5.75080 -0.005309 -0.002772 0.007460 18.36554 13.22959 9.05949 -0.011250 0.019100 -0.002134 18.70044 10.92900 9.88433 -0.009756 -0.026501 0.023124 16.78510 12.49495 6.23535 0.015719 0.002242 0.000048 18.78917 13.88570 6.38977 -0.002760 -0.012486 -0.004743 18.11953 11.35593 4.02534 -0.041792 -0.044023 -0.033171 19.55923 12.19396 4.11366 0.075410 0.003332 -0.024977 21.41613 11.64073 9.77503 -0.037428 0.049807 -0.016533 21.28506 13.16782 9.10010 -0.033648 -0.052068 0.034052 ----------------------------------------------------------------------------------- total drift: -0.019420 -0.036453 0.024848 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5238535692 eV energy without entropy= -383.5642401417 energy(sigma->0) = -383.53731576 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.506 0.017 2.196 4 0.672 1.492 0.013 2.177 5 0.672 1.506 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.960 8 0.672 0.961 0.317 1.950 9 0.674 0.964 0.272 1.911 10 0.678 0.982 0.237 1.897 11 0.679 0.980 0.235 1.895 12 0.667 0.960 0.335 1.962 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.914 15 0.678 0.982 0.238 1.898 16 0.679 0.978 0.239 1.896 17 1.244 2.947 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.246 2.943 0.011 4.199 21 1.245 2.947 0.011 4.202 22 1.235 2.974 0.005 4.214 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.190 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.962 2.239 0.014 3.215 30 0.964 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.163 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508448. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 314.004 User time (sec): 309.685 System time (sec): 4.319 Elapsed time (sec): 314.081 Maximum memory used (kb): 2875240. Average memory used (kb): N/A Minor page faults: 257764 Major page faults: 0 Voluntary context switches: 3647