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 06:15:08 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 0.214 0.528 0.320- 31 1.10 32 1.11 8 1.83 7 1.86 2 0.265 0.395 0.277- 34 1.09 36 1.10 35 1.10 7 1.85 3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.11 8 1.87 4 0.656 0.644 0.488- 53 1.09 52 1.11 12 1.76 13 1.85 5 0.574 0.587 0.542- 55 1.14 57 1.28 12 1.86 6 0.597 0.778 0.486- 60 1.10 58 1.11 59 1.11 13 1.90 7 0.266 0.488 0.281- 18 1.65 17 1.67 2 1.85 1 1.86 8 0.168 0.535 0.241- 20 1.65 19 1.66 1 1.83 3 1.87 9 0.357 0.543 0.360- 42 1.44 43 1.45 18 1.65 25 1.73 10 0.435 0.467 0.332- 45 1.46 44 1.61 25 1.74 27 1.99 11 0.373 0.421 0.484- 46 1.49 47 1.50 26 1.73 25 1.74 12 0.619 0.581 0.457- 22 1.65 4 1.76 21 1.82 5 1.86 13 0.646 0.728 0.441- 24 1.67 23 1.69 4 1.85 6 1.90 14 0.640 0.422 0.442- 63 1.50 64 1.50 22 1.66 28 1.75 15 0.573 0.322 0.367- 65 1.47 66 1.50 30 1.72 28 1.80 16 0.567 0.365 0.563- 67 1.50 68 1.52 29 1.73 28 1.74 17 0.276 0.508 0.174- 33 1.04 7 1.67 18 0.306 0.514 0.348- 9 1.65 7 1.65 19 0.191 0.563 0.147- 40 0.99 8 1.66 20 0.133 0.592 0.278- 41 0.99 8 1.65 21 0.593 0.589 0.348- 54 1.04 12 1.82 22 0.636 0.503 0.469- 12 1.65 14 1.66 23 0.647 0.712 0.331- 61 0.98 13 1.69 24 0.691 0.775 0.458- 62 0.94 13 1.67 25 0.388 0.476 0.400- 9 1.73 11 1.74 10 1.74 26 0.342 0.458 0.569- 48 1.00 49 1.03 11 1.73 27 0.433 0.563 0.300- 51 1.04 10 1.99 28 0.592 0.373 0.458- 16 1.74 14 1.75 15 1.80 29 0.603 0.385 0.650- 70 1.03 69 1.05 16 1.73 30 0.606 0.259 0.326- 71 1.00 72 1.03 15 1.72 31 0.202 0.500 0.378- 1 1.10 32 0.224 0.579 0.342- 1 1.11 33 0.254 0.543 0.148- 17 1.04 34 0.259 0.369 0.340- 2 1.09 35 0.296 0.374 0.252- 2 1.10 36 0.238 0.380 0.231- 2 1.10 37 0.109 0.465 0.175- 3 1.10 38 0.119 0.441 0.288- 3 1.11 39 0.156 0.414 0.202- 3 1.10 40 0.171 0.587 0.105- 19 0.99 41 0.103 0.578 0.300- 20 0.99 42 0.375 0.562 0.274- 9 1.44 43 0.357 0.599 0.421- 9 1.45 44 0.471 0.434 0.399- 10 1.61 45 0.444 0.436 0.246- 10 1.46 46 0.342 0.372 0.441- 11 1.49 47 0.414 0.387 0.518- 11 1.50 48 0.311 0.475 0.555- 26 1.00 49 0.357 0.492 0.611- 26 1.03 50 0.487 0.555 0.308- 51 0.429 0.583 0.363- 27 1.04 52 0.647 0.641 0.560- 4 1.11 53 0.691 0.631 0.477- 4 1.09 54 0.614 0.621 0.312- 21 1.04 55 0.567 0.588 0.616- 5 1.14 56 0.574 0.523 0.511- 57 0.546 0.622 0.499- 5 1.28 58 0.596 0.829 0.457- 6 1.11 59 0.599 0.784 0.560- 6 1.11 60 0.564 0.755 0.474- 6 1.10 61 0.649 0.752 0.292- 23 0.98 62 0.692 0.805 0.506- 24 0.94 63 0.650 0.419 0.344- 14 1.50 64 0.679 0.402 0.498- 14 1.50 65 0.531 0.292 0.398- 15 1.47 66 0.564 0.365 0.286- 15 1.50 67 0.529 0.412 0.576- 16 1.50 68 0.553 0.293 0.574- 16 1.52 69 0.609 0.436 0.662- 29 1.05 70 0.631 0.358 0.666- 29 1.03 71 0.630 0.269 0.281- 30 1.00 72 0.614 0.218 0.364- 30 1.03 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) 0.213887140 0.528176190 0.320013660 0.264801420 0.395152160 0.277345430 0.135163340 0.456117590 0.225455230 0.656323900 0.644151590 0.488228780 0.574069490 0.586767510 0.541550110 0.597067600 0.777725870 0.486471620 0.266134290 0.487841040 0.280501880 0.167851520 0.534939600 0.240592450 0.357242570 0.542503800 0.359586300 0.435333820 0.466620410 0.331890680 0.372503420 0.421206770 0.484265460 0.618852080 0.580562970 0.456607780 0.646159470 0.728017600 0.440995120 0.639631940 0.422350650 0.442148120 0.572997580 0.322468080 0.366572110 0.567202850 0.365315760 0.563002560 0.275910600 0.507655300 0.174071390 0.306024520 0.513972500 0.348239490 0.190822030 0.563173130 0.147046720 0.132705310 0.591726190 0.277817710 0.592609320 0.588994590 0.347502690 0.636469800 0.502806700 0.469190480 0.647370320 0.712489850 0.330523500 0.691314470 0.774895400 0.457663490 0.388492560 0.476021470 0.399693640 0.341680090 0.457543540 0.569048130 0.433183070 0.562828200 0.299659160 0.592004780 0.373170290 0.458453860 0.602796480 0.384716140 0.650415800 0.606225440 0.259393320 0.325578280 0.202313120 0.499511830 0.378080480 0.223757210 0.578751520 0.342325980 0.254344130 0.543264120 0.147803290 0.258767820 0.368998790 0.340102620 0.295942680 0.373749980 0.251669880 0.238088550 0.380420400 0.231466650 0.109025820 0.465127050 0.174977550 0.118730240 0.440763460 0.288473560 0.156102210 0.414307950 0.202432920 0.170568720 0.586973840 0.105400410 0.102868730 0.578016990 0.299697140 0.374566860 0.561545760 0.273761870 0.357300570 0.598727330 0.421138020 0.471329320 0.433954120 0.398949280 0.444197830 0.435805340 0.245701760 0.341976440 0.371739120 0.441292610 0.413672010 0.387038490 0.517997760 0.311083880 0.474963140 0.554914880 0.356820310 0.491720250 0.610570900 0.486878150 0.554945190 0.308365670 0.428896770 0.583255580 0.362877860 0.646813780 0.641157290 0.559793520 0.690979270 0.630821670 0.477123190 0.613570630 0.620793780 0.311671470 0.566679790 0.587933360 0.616081530 0.574180910 0.523460620 0.511105080 0.545718920 0.621969770 0.498750730 0.595937470 0.828631530 0.456963630 0.599200200 0.783655310 0.560121500 0.563955720 0.755417120 0.474123650 0.649136990 0.751885860 0.291731340 0.692494620 0.804882440 0.505515800 0.649606170 0.419266140 0.344148340 0.679079440 0.401937720 0.497810310 0.531177250 0.291917430 0.398080410 0.563849500 0.364947450 0.286450650 0.528509160 0.411868050 0.576073760 0.552936350 0.293069000 0.573556010 0.609087920 0.435824820 0.661870340 0.631194020 0.357905180 0.665831560 0.629822570 0.269084940 0.280765820 0.613683860 0.217988410 0.364107000 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) 0.21388714 0.52817619 0.32001366 0.26480142 0.39515216 0.27734543 0.13516334 0.45611759 0.22545523 0.65632390 0.64415159 0.48822878 0.57406949 0.58676751 0.54155011 0.59706760 0.77772587 0.48647162 0.26613429 0.48784104 0.28050188 0.16785152 0.53493960 0.24059245 0.35724257 0.54250380 0.35958630 0.43533382 0.46662041 0.33189068 0.37250342 0.42120677 0.48426546 0.61885208 0.58056297 0.45660778 0.64615947 0.72801760 0.44099512 0.63963194 0.42235065 0.44214812 0.57299758 0.32246808 0.36657211 0.56720285 0.36531576 0.56300256 0.27591060 0.50765530 0.17407139 0.30602452 0.51397250 0.34823949 0.19082203 0.56317313 0.14704672 0.13270531 0.59172619 0.27781771 0.59260932 0.58899459 0.34750269 0.63646980 0.50280670 0.46919048 0.64737032 0.71248985 0.33052350 0.69131447 0.77489540 0.45766349 0.38849256 0.47602147 0.39969364 0.34168009 0.45754354 0.56904813 0.43318307 0.56282820 0.29965916 0.59200478 0.37317029 0.45845386 0.60279648 0.38471614 0.65041580 0.60622544 0.25939332 0.32557828 0.20231312 0.49951183 0.37808048 0.22375721 0.57875152 0.34232598 0.25434413 0.54326412 0.14780329 0.25876782 0.36899879 0.34010262 0.29594268 0.37374998 0.25166988 0.23808855 0.38042040 0.23146665 0.10902582 0.46512705 0.17497755 0.11873024 0.44076346 0.28847356 0.15610221 0.41430795 0.20243292 0.17056872 0.58697384 0.10540041 0.10286873 0.57801699 0.29969714 0.37456686 0.56154576 0.27376187 0.35730057 0.59872733 0.42113802 0.47132932 0.43395412 0.39894928 0.44419783 0.43580534 0.24570176 0.34197644 0.37173912 0.44129261 0.41367201 0.38703849 0.51799776 0.31108388 0.47496314 0.55491488 0.35682031 0.49172025 0.61057090 0.48687815 0.55494519 0.30836567 0.42889677 0.58325558 0.36287786 0.64681378 0.64115729 0.55979352 0.69097927 0.63082167 0.47712319 0.61357063 0.62079378 0.31167147 0.56667979 0.58793336 0.61608153 0.57418091 0.52346062 0.51110508 0.54571892 0.62196977 0.49875073 0.59593747 0.82863153 0.45696363 0.59920020 0.78365531 0.56012150 0.56395572 0.75541712 0.47412365 0.64913699 0.75188586 0.29173134 0.69249462 0.80488244 0.50551580 0.64960617 0.41926614 0.34414834 0.67907944 0.40193772 0.49781031 0.53117725 0.29191743 0.39808041 0.56384950 0.36494745 0.28645065 0.52850916 0.41186805 0.57607376 0.55293635 0.29306900 0.57355601 0.60908792 0.43582482 0.66187034 0.63119402 0.35790518 0.66583156 0.62982257 0.26908494 0.28076582 0.61368386 0.21798841 0.36410700 position of ions in cartesian coordinates (Angst): 6.41661420 10.56352380 4.80020490 7.94404260 7.90304320 4.16018145 4.05490020 9.12235180 3.38182845 19.68971700 12.88303180 7.32343170 17.22208470 11.73535020 8.12325165 17.91202800 15.55451740 7.29707430 7.98402870 9.75682080 4.20752820 5.03554560 10.69879200 3.60888675 10.71727710 10.85007600 5.39379450 13.06001460 9.33240820 4.97836020 11.17510260 8.42413540 7.26398190 18.56556240 11.61125940 6.84911670 19.38478410 14.56035200 6.61492680 19.18895820 8.44701300 6.63222180 17.18992740 6.44936160 5.49858165 17.01608550 7.30631520 8.44503840 8.27731800 10.15310600 2.61107085 9.18073560 10.27945000 5.22359235 5.72466090 11.26346260 2.20570080 3.98115930 11.83452380 4.16726565 17.77827960 11.77989180 5.21254035 19.09409400 10.05613400 7.03785720 19.42110960 14.24979700 4.95785250 20.73943410 15.49790800 6.86495235 11.65477680 9.52042940 5.99540460 10.25040270 9.15087080 8.53572195 12.99549210 11.25656400 4.49488740 17.76014340 7.46340580 6.87680790 18.08389440 7.69432280 9.75623700 18.18676320 5.18786640 4.88367420 6.06939360 9.99023660 5.67120720 6.71271630 11.57503040 5.13488970 7.63032390 10.86528240 2.21704935 7.76303460 7.37997580 5.10153930 8.87828040 7.47499960 3.77504820 7.14265650 7.60840800 3.47199975 3.27077460 9.30254100 2.62466325 3.56190720 8.81526920 4.32710340 4.68306630 8.28615900 3.03649380 5.11706160 11.73947680 1.58100615 3.08606190 11.56033980 4.49545710 11.23700580 11.23091520 4.10642805 10.71901710 11.97454660 6.31707030 14.13987960 8.67908240 5.98423920 13.32593490 8.71610680 3.68552640 10.25929320 7.43478240 6.61938915 12.41016030 7.74076980 7.76996640 9.33251640 9.49926280 8.32372320 10.70460930 9.83440500 9.15856350 14.60634450 11.09890380 4.62548505 12.86690310 11.66511160 5.44316790 19.40441340 12.82314580 8.39690280 20.72937810 12.61643340 7.15684785 18.40711890 12.41587560 4.67507205 17.00039370 11.75866720 9.24122295 17.22542730 10.46921240 7.66657620 16.37156760 12.43939540 7.48126095 17.87812410 16.57263060 6.85445445 17.97600600 15.67310620 8.40182250 16.91867160 15.10834240 7.11185475 19.47410970 15.03771720 4.37597010 20.77483860 16.09764880 7.58273700 19.48818510 8.38532280 5.16222510 20.37238320 8.03875440 7.46715465 15.93531750 5.83834860 5.97120615 16.91548500 7.29894900 4.29675975 15.85527480 8.23736100 8.64110640 16.58809050 5.86138000 8.60334015 18.27263760 8.71649640 9.92805510 18.93582060 7.15810360 9.98747340 18.89467710 5.38169880 4.21148730 18.41051580 4.35976820 5.46160500 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2392 Maximum index for augmentation-charges 1420 (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) : 0.1425897E+04 (-0.4408308E+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 = 14244.34164150 -Hartree energ DENC = -19794.94476280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.49566397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03025116 eigenvalues EBANDS = -1091.87536667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1425.89737934 eV energy without entropy = 1425.86712818 energy(sigma->0) = 1425.88729562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1191338E+04 (-0.1117037E+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 = 14244.34164150 -Hartree energ DENC = -19794.94476280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.49566397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05608911 eigenvalues EBANDS = -2283.23921625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 234.55936772 eV energy without entropy = 234.50327860 energy(sigma->0) = 234.54067135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5874763E+03 (-0.5834716E+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 = 14244.34164150 -Hartree energ DENC = -19794.94476280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.49566397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -2870.67099880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.91690812 eV energy without entropy = -352.92850395 energy(sigma->0) = -352.92077339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7035132E+02 (-0.6994729E+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 = 14244.34164150 -Hartree energ DENC = -19794.94476280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.49566397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2941.02231441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -423.26822375 eV energy without entropy = -423.27981956 energy(sigma->0) = -423.27208902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1707522E+01 (-0.1702672E+01) number of electron 183.9999996 magnetization augmentation part 8.0901177 magnetization Broyden mixing: rms(total) = 0.41761E+01 rms(broyden)= 0.41737E+01 rms(prec ) = 0.43357E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -19794.94476280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.49566397 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2942.72983646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.97574580 eV energy without entropy = -424.98734161 energy(sigma->0) = -424.97961107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4376609E+02 (-0.1480100E+02) number of electron 183.9999991 magnetization augmentation part 6.1377333 magnetization Broyden mixing: rms(total) = 0.20580E+01 rms(broyden)= 0.20571E+01 rms(prec ) = 0.20956E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1150 1.1150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20213.63130502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.99070680 PAW double counting = 9967.72776023 -9821.98404246 entropy T*S EENTRO = 0.03931858 eigenvalues EBANDS = -2499.93544586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.20966063 eV energy without entropy = -381.24897921 energy(sigma->0) = -381.22276682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3268623E+01 (-0.1247743E+01) number of electron 183.9999993 magnetization augmentation part 5.9296480 magnetization Broyden mixing: rms(total) = 0.10287E+01 rms(broyden)= 0.10285E+01 rms(prec ) = 0.10545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 1.2593 1.2593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20336.56951257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.05280744 PAW double counting = 14444.04141659 -14298.78187291 entropy T*S EENTRO = 0.02676983 eigenvalues EBANDS = -2380.29399318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.94103771 eV energy without entropy = -377.96780754 energy(sigma->0) = -377.94996098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1492851E+01 (-0.1981757E+00) number of electron 183.9999991 magnetization augmentation part 5.9805541 magnetization Broyden mixing: rms(total) = 0.44154E+00 rms(broyden)= 0.44147E+00 rms(prec ) = 0.45975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4479 2.2379 1.0529 1.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20414.94039540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.24666208 PAW double counting = 16688.58430462 -16543.54526875 entropy T*S EENTRO = 0.07183593 eigenvalues EBANDS = -2304.44867214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.44818656 eV energy without entropy = -376.52002248 energy(sigma->0) = -376.47213187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5157159E+00 (-0.7778389E-01) number of electron 183.9999992 magnetization augmentation part 5.9729278 magnetization Broyden mixing: rms(total) = 0.13959E+00 rms(broyden)= 0.13936E+00 rms(prec ) = 0.16159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2957 2.3000 1.0564 1.0564 0.7699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20492.86314600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.09311846 PAW double counting = 18283.36421840 -18138.53253895 entropy T*S EENTRO = 0.07131219 eigenvalues EBANDS = -2229.64878186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.93247067 eV energy without entropy = -376.00378286 energy(sigma->0) = -375.95624140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.5868672E-01 (-0.4168441E-01) number of electron 183.9999992 magnetization augmentation part 5.9665121 magnetization Broyden mixing: rms(total) = 0.99483E-01 rms(broyden)= 0.99248E-01 rms(prec ) = 0.11618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2159 2.2480 1.2465 1.0350 1.0350 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20511.34368259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.64119517 PAW double counting = 18374.83979228 -18229.99503722 entropy T*S EENTRO = 0.06591092 eigenvalues EBANDS = -2211.66530961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.87378396 eV energy without entropy = -375.93969487 energy(sigma->0) = -375.89575426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3198809E-01 (-0.5575025E-02) number of electron 183.9999991 magnetization augmentation part 5.9533303 magnetization Broyden mixing: rms(total) = 0.10251E+00 rms(broyden)= 0.10232E+00 rms(prec ) = 0.11903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 2.2546 1.3245 1.0069 1.0069 0.4534 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20525.34036064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.93076556 PAW double counting = 18363.39772207 -18218.51457944 entropy T*S EENTRO = 0.07052473 eigenvalues EBANDS = -2197.96921524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.84179586 eV energy without entropy = -375.91232060 energy(sigma->0) = -375.86530411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1658820E-01 (-0.1291308E-01) number of electron 183.9999992 magnetization augmentation part 5.9569426 magnetization Broyden mixing: rms(total) = 0.66811E-01 rms(broyden)= 0.66626E-01 rms(prec ) = 0.81639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1296 2.1354 1.8826 1.0435 1.0435 0.7660 0.7660 0.2699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20530.53873910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.02262532 PAW double counting = 18365.45291519 -18220.55544924 entropy T*S EENTRO = 0.07536656 eigenvalues EBANDS = -2192.86527349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.82520766 eV energy without entropy = -375.90057422 energy(sigma->0) = -375.85032985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1305955E-01 (-0.4824373E-02) number of electron 183.9999992 magnetization augmentation part 5.9514104 magnetization Broyden mixing: rms(total) = 0.93626E-01 rms(broyden)= 0.93310E-01 rms(prec ) = 0.10687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 2.2170 2.2170 1.1085 1.1085 0.8687 0.5307 0.5307 0.2665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20547.32433193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.30513874 PAW double counting = 18347.72341880 -18202.77852711 entropy T*S EENTRO = 0.07444798 eigenvalues EBANDS = -2176.39564169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.81214812 eV energy without entropy = -375.88659610 energy(sigma->0) = -375.83696411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1217618E-01 (-0.1234800E-01) number of electron 183.9999992 magnetization augmentation part 5.9573659 magnetization Broyden mixing: rms(total) = 0.38640E-01 rms(broyden)= 0.38217E-01 rms(prec ) = 0.49268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1194 2.5069 2.5069 1.1073 1.1073 0.8482 0.6299 0.6299 0.4850 0.2532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20556.63284634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.44181906 PAW double counting = 18337.52062304 -18192.55052761 entropy T*S EENTRO = 0.07501517 eigenvalues EBANDS = -2167.23740236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.79997194 eV energy without entropy = -375.87498711 energy(sigma->0) = -375.82497700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8380517E-03 (-0.1528072E-02) number of electron 183.9999992 magnetization augmentation part 5.9543720 magnetization Broyden mixing: rms(total) = 0.31101E-01 rms(broyden)= 0.31054E-01 rms(prec ) = 0.39701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 2.6665 2.6665 1.1600 1.1600 0.9815 0.9815 0.5738 0.5738 0.4529 0.2568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20569.27062887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.61922749 PAW double counting = 18316.36501651 -18171.37002571 entropy T*S EENTRO = 0.07437983 eigenvalues EBANDS = -2154.80045023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.79913389 eV energy without entropy = -375.87351372 energy(sigma->0) = -375.82392716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4692545E-02 (-0.1209435E-02) number of electron 183.9999992 magnetization augmentation part 5.9516471 magnetization Broyden mixing: rms(total) = 0.16702E-01 rms(broyden)= 0.16587E-01 rms(prec ) = 0.23363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1609 3.2156 2.5023 1.2106 1.2106 0.9914 0.9154 0.9154 0.5642 0.5642 0.4232 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20579.54923834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.74253332 PAW double counting = 18302.78875426 -18157.78327675 entropy T*S EENTRO = 0.07177699 eigenvalues EBANDS = -2144.65772301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.80382643 eV energy without entropy = -375.87560342 energy(sigma->0) = -375.82775209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7370216E-02 (-0.5005886E-03) number of electron 183.9999992 magnetization augmentation part 5.9507308 magnetization Broyden mixing: rms(total) = 0.10721E-01 rms(broyden)= 0.10709E-01 rms(prec ) = 0.15797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2182 3.6294 2.5328 1.4843 1.4843 0.9440 0.9440 0.9100 0.9100 0.5519 0.5519 0.4189 0.2570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20587.75369766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.82022920 PAW double counting = 18292.15240026 -18147.13818155 entropy T*S EENTRO = 0.07231205 eigenvalues EBANDS = -2136.54760604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.81119665 eV energy without entropy = -375.88350869 energy(sigma->0) = -375.83530066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1149309E-01 (-0.6015376E-03) number of electron 183.9999992 magnetization augmentation part 5.9500718 magnetization Broyden mixing: rms(total) = 0.24761E-01 rms(broyden)= 0.24696E-01 rms(prec ) = 0.28310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3028 4.6130 2.4768 2.2310 1.2461 1.1010 1.1010 0.9816 0.6862 0.6862 0.5686 0.5686 0.4191 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20595.26374629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.86050698 PAW double counting = 18280.36222203 -18135.34421994 entropy T*S EENTRO = 0.07157782 eigenvalues EBANDS = -2129.09237743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.82268974 eV energy without entropy = -375.89426755 energy(sigma->0) = -375.84654901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6934491E-02 (-0.7376280E-03) number of electron 183.9999992 magnetization augmentation part 5.9507780 magnetization Broyden mixing: rms(total) = 0.76846E-02 rms(broyden)= 0.75369E-02 rms(prec ) = 0.93241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 5.3964 2.4652 2.4652 1.1364 1.1364 1.0762 0.9486 0.8089 0.8089 0.6928 0.5679 0.5679 0.4167 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20600.86599190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.89553612 PAW double counting = 18278.01439849 -18132.99400422 entropy T*S EENTRO = 0.07213141 eigenvalues EBANDS = -2123.53504122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.82962423 eV energy without entropy = -375.90175564 energy(sigma->0) = -375.85366803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5716741E-02 (-0.9671719E-04) number of electron 183.9999992 magnetization augmentation part 5.9506556 magnetization Broyden mixing: rms(total) = 0.49721E-02 rms(broyden)= 0.49657E-02 rms(prec ) = 0.60441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 5.5764 2.5190 2.5190 1.2651 1.2651 1.0992 0.9488 0.9488 0.7638 0.7638 0.5676 0.5676 0.6410 0.4173 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20603.09377292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.90347874 PAW double counting = 18278.99214651 -18133.97147920 entropy T*S EENTRO = 0.07155342 eigenvalues EBANDS = -2121.32061461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.83534097 eV energy without entropy = -375.90689439 energy(sigma->0) = -375.85919211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5804619E-02 (-0.4364882E-04) number of electron 183.9999992 magnetization augmentation part 5.9503784 magnetization Broyden mixing: rms(total) = 0.30157E-02 rms(broyden)= 0.30084E-02 rms(prec ) = 0.38424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4183 6.3072 2.9023 2.5452 1.7158 1.3550 0.8660 0.8660 1.0138 1.0138 0.9868 0.5692 0.5692 0.6541 0.6541 0.4175 0.2571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20603.93683369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.89741775 PAW double counting = 18283.97688065 -18138.95679942 entropy T*S EENTRO = 0.07112763 eigenvalues EBANDS = -2120.47628559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.84114559 eV energy without entropy = -375.91227321 energy(sigma->0) = -375.86485479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5310522E-02 (-0.3028470E-04) number of electron 183.9999992 magnetization augmentation part 5.9502404 magnetization Broyden mixing: rms(total) = 0.31338E-02 rms(broyden)= 0.31265E-02 rms(prec ) = 0.36915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 7.0952 3.4096 2.3249 2.3249 1.1646 1.1646 1.0325 1.0325 0.8952 0.8952 0.5678 0.5678 0.7227 0.7227 0.7165 0.2571 0.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20604.99314103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.89199638 PAW double counting = 18288.32596672 -18143.30574405 entropy T*S EENTRO = 0.07076212 eigenvalues EBANDS = -2119.41964334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.84645611 eV energy without entropy = -375.91721823 energy(sigma->0) = -375.87004348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.2729365E-02 (-0.1776940E-04) number of electron 183.9999992 magnetization augmentation part 5.9503209 magnetization Broyden mixing: rms(total) = 0.10862E-02 rms(broyden)= 0.10792E-02 rms(prec ) = 0.14472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 7.3758 3.6751 2.3403 2.3403 1.2420 1.2420 1.1089 1.1089 0.9154 0.9154 0.8856 0.5678 0.5678 0.7231 0.7231 0.6976 0.2571 0.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20605.43600624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88596860 PAW double counting = 18288.39307199 -18143.37227214 entropy T*S EENTRO = 0.07068314 eigenvalues EBANDS = -2118.97397791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.84918547 eV energy without entropy = -375.91986861 energy(sigma->0) = -375.87274652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1512982E-02 (-0.6061016E-05) number of electron 183.9999992 magnetization augmentation part 5.9503338 magnetization Broyden mixing: rms(total) = 0.82808E-03 rms(broyden)= 0.82668E-03 rms(prec ) = 0.10789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 7.6470 4.0891 2.3272 2.3272 1.7136 1.1241 1.1241 1.1093 1.1093 0.9244 0.9244 0.5678 0.5678 0.7061 0.7061 0.7651 0.7107 0.2571 0.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20605.58002669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88319097 PAW double counting = 18288.12200674 -18143.10137873 entropy T*S EENTRO = 0.07058583 eigenvalues EBANDS = -2118.82842367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85069845 eV energy without entropy = -375.92128428 energy(sigma->0) = -375.87422706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9438917E-03 (-0.3308501E-05) number of electron 183.9999992 magnetization augmentation part 5.9503108 magnetization Broyden mixing: rms(total) = 0.58036E-03 rms(broyden)= 0.57990E-03 rms(prec ) = 0.75664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6229 8.1904 4.9291 2.6135 2.6135 1.8225 1.2541 1.1574 1.1574 0.9227 0.9227 1.0461 1.0461 0.5678 0.5678 0.7273 0.7273 0.7592 0.7592 0.2571 0.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20605.68752520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88183252 PAW double counting = 18288.07437932 -18143.05389523 entropy T*S EENTRO = 0.07045594 eigenvalues EBANDS = -2118.72023679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85164235 eV energy without entropy = -375.92209828 energy(sigma->0) = -375.87512766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6736841E-03 (-0.3644211E-05) number of electron 183.9999992 magnetization augmentation part 5.9503040 magnetization Broyden mixing: rms(total) = 0.39535E-03 rms(broyden)= 0.39340E-03 rms(prec ) = 0.49859E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6434 8.4368 5.3716 2.6570 2.6570 1.9188 1.4694 1.2038 1.2038 0.9218 0.9218 1.0178 1.0178 0.8919 0.8919 0.2571 0.5679 0.5679 0.7119 0.7119 0.6954 0.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20605.77112371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88101562 PAW double counting = 18287.77563306 -18142.75501942 entropy T*S EENTRO = 0.07024829 eigenvalues EBANDS = -2118.63641697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85231603 eV energy without entropy = -375.92256432 energy(sigma->0) = -375.87573213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1908904E-03 (-0.8198961E-06) number of electron 183.9999992 magnetization augmentation part 5.9502877 magnetization Broyden mixing: rms(total) = 0.39344E-03 rms(broyden)= 0.39280E-03 rms(prec ) = 0.47087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6560 8.6412 5.7000 2.8706 2.5522 2.0866 1.6076 1.1712 1.1712 1.0851 1.0851 0.9372 0.9372 0.2571 0.5678 0.5678 0.9174 0.9174 0.4173 0.7218 0.7218 0.7757 0.7228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20605.81942499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88141114 PAW double counting = 18287.65072092 -18142.63022502 entropy T*S EENTRO = 0.07013421 eigenvalues EBANDS = -2118.58847026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85250692 eV energy without entropy = -375.92264113 energy(sigma->0) = -375.87588499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1009164E-03 (-0.3668262E-06) number of electron 183.9999992 magnetization augmentation part 5.9502917 magnetization Broyden mixing: rms(total) = 0.21409E-03 rms(broyden)= 0.21311E-03 rms(prec ) = 0.28711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7000 8.9805 6.0338 3.1443 2.4688 2.4688 1.4677 1.4677 1.2116 1.2116 1.3032 0.9273 0.9273 0.2571 0.5679 0.5679 0.4173 0.9472 0.9472 0.8841 0.7184 0.7184 0.7030 0.7580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20605.84512412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88147120 PAW double counting = 18287.50752905 -18142.48706044 entropy T*S EENTRO = 0.07006158 eigenvalues EBANDS = -2118.56283220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85260784 eV energy without entropy = -375.92266942 energy(sigma->0) = -375.87596170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8083511E-04 (-0.5096925E-06) number of electron 183.9999992 magnetization augmentation part 5.9503035 magnetization Broyden mixing: rms(total) = 0.20098E-03 rms(broyden)= 0.20004E-03 rms(prec ) = 0.25605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8016 9.7080 6.9176 4.0164 2.5936 2.5936 1.7816 1.7816 0.9391 0.9391 1.0160 1.0160 1.1497 1.0973 1.0973 0.2571 0.5679 0.5679 0.4173 0.9147 0.9147 0.7174 0.7174 0.7907 0.7267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20605.87342510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88155922 PAW double counting = 18287.39991171 -18142.37942872 entropy T*S EENTRO = 0.06993903 eigenvalues EBANDS = -2118.53459191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85268867 eV energy without entropy = -375.92262770 energy(sigma->0) = -375.87600168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4033837E-04 (-0.5056135E-06) number of electron 183.9999992 magnetization augmentation part 5.9503095 magnetization Broyden mixing: rms(total) = 0.19634E-03 rms(broyden)= 0.19527E-03 rms(prec ) = 0.23630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8208 10.3106 7.1839 4.2796 2.6206 2.6206 1.9351 1.9351 1.0466 1.0466 1.1405 1.1405 0.9180 0.9180 0.2571 0.9997 0.9997 0.5679 0.5679 0.4173 0.9799 0.7214 0.7214 0.7632 0.7632 0.6662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20605.89533500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88165593 PAW double counting = 18287.37864235 -18142.35814381 entropy T*S EENTRO = 0.06979713 eigenvalues EBANDS = -2118.51269272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85272901 eV energy without entropy = -375.92252614 energy(sigma->0) = -375.87599472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8302319E-05 (-0.3731768E-06) number of electron 183.9999992 magnetization augmentation part 5.9503095 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14244.34164150 -Hartree energ DENC = -20605.90578654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.88169162 PAW double counting = 18287.42011210 -18142.39961501 entropy T*S EENTRO = 0.06971242 eigenvalues EBANDS = -2118.50219900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.85273731 eV energy without entropy = -375.92244973 energy(sigma->0) = -375.87597479 -------------------------------------------------------------------------------------------------------- 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 -57.5015 2 -57.3385 3 -57.9435 4 -57.7000 5 -57.9057 6 -58.0709 7 -92.9979 8 -93.3816 9 -93.1410 10 -93.4978 11 -92.9310 12 -93.4476 13 -93.6496 14 -93.3365 15 -92.9724 16 -92.9209 17 -79.2458 18 -79.6878 19 -80.5329 20 -80.1583 21 -79.2452 22 -79.9476 23 -80.3722 24 -80.1089 25 -72.2340 26 -72.3290 27 -72.7528 28 -72.1083 29 -72.3711 30 -72.4186 31 -41.7664 32 -41.6317 33 -42.8113 34 -41.1923 35 -41.1693 36 -41.2437 37 -41.7389 38 -41.7372 39 -41.6673 40 -44.5941 41 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-.242E-04 -.432E-04 0.373E+02 -.260E+01 -.273E+02 -.396E+02 0.437E+01 0.276E+02 0.238E+01 -.189E+01 -.430E+00 -.436E-03 0.474E-04 0.557E-04 0.151E+02 0.579E+02 -.235E+02 -.159E+02 -.603E+02 0.238E+02 0.856E+00 0.281E+01 -.341E+00 -.256E-03 -.140E-03 0.338E-05 -.263E+02 -.542E+02 -.515E+02 0.272E+02 0.591E+02 0.525E+02 -.109E+01 -.621E+01 -.113E+01 0.693E-04 0.577E-03 0.852E-04 -.762E+02 0.534E+02 -.460E+02 0.813E+02 -.568E+02 0.474E+02 -.560E+01 0.357E+01 -.164E+01 0.483E-03 -.301E-03 0.111E-03 -.697E+02 0.119E+02 0.674E+02 0.759E+02 -.102E+02 -.733E+02 -.542E+01 -.149E+01 0.531E+01 0.255E-03 0.459E-04 -.218E-03 -.294E+02 0.850E+02 -.285E+02 0.307E+02 -.899E+02 0.319E+02 -.138E+01 0.550E+01 -.377E+01 0.649E-04 -.255E-03 0.150E-03 ----------------------------------------------------------------------------------------------- 0.367E+02 -.531E+02 -.368E+02 -.110E-12 -.568E-13 0.259E-12 -.368E+02 0.531E+02 0.368E+02 -.129E-01 -.612E-02 0.243E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.41661 10.56352 4.80020 0.430237 -0.135694 0.141066 7.94404 7.90304 4.16018 -0.041991 -0.341650 0.132110 4.05490 9.12235 3.38183 -0.020843 -0.079790 -0.083645 19.68972 12.88303 7.32343 1.008637 0.865919 0.479978 17.22208 11.73535 8.12325 -2.853518 -1.478433 -2.862278 17.91203 15.55452 7.29707 -0.160775 -0.081541 -0.048889 7.98403 9.75682 4.20753 0.450643 -0.030530 -0.566334 5.03555 10.69879 3.60889 -0.322765 -0.386063 0.372978 10.71728 10.85008 5.39379 -1.612090 -1.162340 0.358996 13.06001 9.33241 4.97836 1.312505 2.586184 1.716191 11.17510 8.42414 7.26398 -0.606414 -0.221666 -0.038853 18.56556 11.61126 6.84912 -2.599276 -0.866997 -1.673947 19.38478 14.56035 6.61493 0.304364 0.565501 -0.141605 19.18896 8.44701 6.63222 0.165859 0.210103 -0.074594 17.18993 6.44936 5.49858 0.147794 0.647493 0.065378 17.01609 7.30632 8.44504 -0.023119 -0.365274 0.567241 8.27732 10.15311 2.61107 -1.229057 1.732229 -0.502679 9.18074 10.27945 5.22359 -0.303993 0.186004 0.044542 5.72466 11.26346 2.20570 -0.674367 0.684271 -0.914253 3.98116 11.83452 4.16727 -1.427196 0.381954 0.382250 17.77828 11.77989 5.21254 2.784231 1.041064 1.415774 19.09409 10.05613 7.03786 0.370575 -0.103434 -0.359653 19.42111 14.24980 4.95785 -0.275941 0.542847 0.128122 20.73943 15.49791 6.86495 0.010750 -1.040902 -1.433777 11.65478 9.52043 5.99540 0.301396 -0.745437 -0.352464 10.25040 9.15087 8.53572 1.059616 0.213062 0.408898 12.99549 11.25656 4.49489 5.294431 -2.604525 0.048393 17.76014 7.46341 6.87681 0.310435 -0.070525 -0.869576 18.08389 7.69432 9.75624 0.657301 1.116421 0.319497 18.18676 5.18787 4.88367 -0.556778 -0.698488 1.239843 6.06939 9.99024 5.67121 -0.073510 0.100641 0.212510 6.71272 11.57503 5.13489 -0.171238 -0.081970 0.050471 7.63032 10.86528 2.21705 1.331554 -1.653982 0.918492 7.76303 7.37998 5.10154 -0.109504 0.078324 0.364564 8.87828 7.47500 3.77505 0.120907 0.137963 -0.184717 7.14266 7.60841 3.47200 -0.077121 -0.095521 -0.158438 3.27077 9.30254 2.62466 0.028901 -0.150571 0.068361 3.56191 8.81527 4.32710 0.131933 0.078622 -0.230926 4.68307 8.28616 3.03649 -0.085309 0.009359 -0.006374 5.11706 11.73948 1.58101 0.651030 -0.473505 0.583716 3.08606 11.56034 4.49546 1.033072 0.256972 -0.438307 11.23701 11.23092 4.10643 -0.239151 0.437614 -0.966510 10.71902 11.97455 6.31707 -0.058939 0.478498 0.514150 14.13988 8.67908 5.98424 -0.838523 0.671667 -1.011358 13.32593 8.71611 3.68553 -0.469711 -0.460602 -0.587552 10.25929 7.43478 6.61939 0.006940 -0.144149 0.173797 12.41016 7.74077 7.76997 -0.134161 0.191970 0.052337 9.33252 9.49926 8.32372 -0.653393 0.062389 -0.249675 10.70461 9.83441 9.15856 -0.073476 -0.380904 -0.211629 14.60634 11.09890 4.62549 -3.378799 0.566553 -0.129781 12.86690 11.66511 5.44317 0.500368 0.283095 0.094643 19.40441 12.82315 8.39690 0.710724 0.389369 -0.219837 20.72938 12.61643 7.15685 0.577199 0.161196 0.043798 18.40712 12.41588 4.67507 -1.505373 -1.265731 1.230221 17.00039 11.75867 9.24122 0.758005 -0.086513 -1.431785 17.22543 10.46921 7.66658 -1.817792 2.895124 1.743564 16.37157 12.43940 7.48126 1.741388 -2.232201 1.872821 17.87812 16.57263 6.85445 0.138322 -0.264303 0.097417 17.97601 15.67311 8.40182 0.168834 -0.046837 -0.340245 16.91867 15.10834 7.11185 0.190620 -0.102352 -0.092017 19.47411 15.03772 4.37597 -0.007641 -0.378884 0.245857 20.77484 16.09765 7.58274 0.014669 1.183401 1.400840 19.48819 8.38532 5.16223 0.025131 -0.155927 0.127998 20.37238 8.03875 7.46715 -0.243594 -0.214205 -0.180160 15.93532 5.83835 5.97121 -0.210636 -0.138792 0.216038 16.91549 7.29895 4.29676 0.109905 0.065109 0.176977 15.85527 8.23736 8.64111 0.114667 -0.118748 -0.137935 16.58809 5.86138 8.60334 0.061972 0.359289 -0.041906 18.27264 8.71650 9.92806 -0.270367 -1.261191 -0.138442 18.93582 7.15810 9.98747 -0.555793 0.224730 -0.264068 18.89468 5.38170 4.21149 0.732668 0.149686 -0.621051 18.41052 4.35977 5.46160 -0.075427 0.565553 -0.444570 ----------------------------------------------------------------------------------- total drift: -0.025452 -0.034056 -0.002194 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -375.8527373133 eV energy without entropy= -375.9224497335 energy(sigma->0) = -375.87597479 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.673 1.512 0.013 2.199 2 0.674 1.514 0.018 2.206 3 0.671 1.500 0.017 2.187 4 0.681 1.535 0.014 2.230 5 0.663 1.360 0.011 2.034 6 0.669 1.483 0.016 2.169 7 0.668 0.962 0.332 1.962 8 0.676 0.984 0.339 1.998 9 0.688 0.997 0.286 1.971 10 0.683 0.900 0.182 1.765 11 0.680 0.983 0.233 1.896 12 0.666 0.932 0.321 1.919 13 0.668 0.947 0.311 1.926 14 0.671 0.943 0.261 1.875 15 0.677 0.970 0.226 1.874 16 0.679 0.971 0.235 1.884 17 1.246 2.910 0.009 4.165 18 1.236 2.973 0.005 4.214 19 1.244 2.941 0.010 4.194 20 1.243 2.944 0.010 4.197 21 1.257 2.838 0.008 4.104 22 1.237 2.968 0.005 4.209 23 1.245 2.933 0.010 4.188 24 1.243 2.969 0.011 4.223 25 0.981 2.197 0.007 3.185 26 0.966 2.228 0.015 3.208 27 1.070 1.890 0.012 2.973 28 0.974 2.177 0.006 3.157 29 0.963 2.203 0.013 3.179 30 0.963 2.240 0.014 3.217 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.133 0.004 0.000 0.138 34 0.164 0.002 0.000 0.166 35 0.162 0.002 0.000 0.164 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.160 0.002 0.000 0.162 39 0.161 0.002 0.000 0.163 40 0.148 0.005 0.000 0.153 41 0.148 0.005 0.000 0.153 42 0.154 0.001 0.000 0.155 43 0.156 0.001 0.000 0.157 44 0.138 0.000 0.000 0.139 45 0.153 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.150 0.001 0.000 0.150 48 0.164 0.004 0.000 0.169 49 0.158 0.004 0.000 0.162 50 0.102 0.000 0.000 0.102 51 0.160 0.004 0.000 0.164 52 0.156 0.002 0.000 0.159 53 0.161 0.002 0.000 0.164 54 0.135 0.004 0.000 0.140 55 0.150 0.002 0.000 0.152 56 0.129 0.001 0.000 0.130 57 0.133 0.001 0.000 0.134 58 0.159 0.002 0.000 0.162 59 0.159 0.002 0.000 0.161 60 0.160 0.002 0.000 0.162 61 0.152 0.005 0.000 0.157 62 0.166 0.007 0.001 0.173 63 0.151 0.001 0.000 0.152 64 0.151 0.001 0.000 0.151 65 0.154 0.001 0.000 0.154 66 0.150 0.001 0.000 0.151 67 0.150 0.001 0.000 0.151 68 0.149 0.001 0.000 0.150 69 0.152 0.003 0.000 0.156 70 0.157 0.004 0.000 0.161 71 0.167 0.004 0.000 0.171 72 0.157 0.004 0.000 0.161 -------------------------------------------------- tot 33.06 55.00 2.95 91.01 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 710.734 User time (sec): 636.408 System time (sec): 74.326 Elapsed time (sec): 712.057 Maximum memory used (kb): 1294920. Average memory used (kb): N/A Minor page faults: 376707 Major page faults: 0 Voluntary context switches: 12448