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 03:24:56 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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.552 0.581 0.494- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.73 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.269- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.466- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72 27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76 29 0.603 0.385 0.650- 70 1.01 69 1.01 16 1.73 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.543 0.152- 17 0.98 34 0.260 0.374 0.340- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.103 0.584 0.295- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.472 0.423 0.410- 10 1.50 45 0.450 0.457 0.260- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.569 0.317- 27 1.02 51 0.473 0.577 0.421- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.682 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.552 0.572 0.566- 5 1.10 56 0.531 0.543 0.462- 5 1.10 57 0.537 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.505- 24 0.97 63 0.650 0.417 0.342- 14 1.49 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.01 70 0.630 0.356 0.663- 29 1.01 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212987640 0.527280180 0.322548760 0.264914730 0.397070220 0.273778940 0.134736360 0.456000840 0.223845210 0.647621050 0.638788790 0.490014690 0.551808300 0.581217530 0.493620150 0.597315950 0.775687920 0.489959660 0.266905930 0.490256560 0.280788660 0.166293490 0.535709930 0.241568440 0.358304500 0.539522730 0.356845310 0.446997610 0.474704320 0.356540150 0.372639970 0.422295380 0.481423640 0.608304370 0.575036550 0.442826260 0.644920940 0.725345900 0.445158780 0.638077370 0.422068090 0.438526540 0.573191760 0.320608390 0.368114160 0.567935620 0.366522490 0.562920590 0.279475930 0.523203990 0.182868050 0.306790340 0.510610670 0.351725000 0.190735710 0.561652170 0.147300130 0.130928490 0.596767590 0.268638270 0.605060430 0.583176100 0.333123410 0.627580370 0.499978220 0.466467340 0.640550180 0.714439880 0.334709080 0.692532420 0.766661090 0.460816800 0.392877480 0.476407330 0.398524230 0.343538620 0.460151360 0.566783140 0.467635440 0.555331390 0.360662450 0.592771930 0.369962200 0.456821210 0.603448180 0.385422370 0.649977770 0.608071410 0.257959510 0.330678320 0.201361740 0.498665770 0.381007810 0.220838720 0.578121540 0.346679540 0.254006840 0.543479340 0.152161680 0.259757810 0.374041730 0.339594690 0.296637170 0.378023090 0.247029460 0.238140850 0.380018220 0.229061220 0.108226750 0.462267660 0.173801390 0.119190130 0.438315200 0.286047740 0.157123260 0.416174760 0.200228970 0.172209910 0.584729500 0.104092750 0.102534570 0.584415470 0.294686170 0.374714810 0.559465050 0.267019940 0.357226350 0.598345360 0.417954390 0.471556710 0.423074760 0.409863550 0.449527230 0.456897500 0.259957920 0.341240740 0.373176310 0.441001440 0.412210840 0.388114620 0.520470080 0.311948330 0.476667220 0.555691260 0.359566580 0.490631100 0.610685430 0.492061640 0.569140690 0.317204510 0.473073360 0.577127560 0.421026330 0.643169010 0.640086360 0.563041500 0.681636830 0.620021980 0.477615690 0.617665450 0.625230280 0.310797750 0.551530000 0.571544660 0.565692980 0.530913900 0.543029790 0.461652150 0.536650640 0.630645140 0.481133290 0.596542600 0.826102110 0.460536810 0.599356220 0.781221450 0.562903330 0.565235540 0.751554660 0.474777800 0.648607540 0.751803110 0.296734370 0.692858110 0.801631510 0.505470980 0.649588950 0.417103340 0.341853480 0.677272890 0.401811800 0.493434000 0.531426610 0.288769570 0.401099940 0.565012750 0.363555050 0.288731070 0.530803210 0.415992950 0.569709280 0.550874970 0.297118490 0.574940700 0.609765090 0.433847580 0.665068670 0.630206010 0.356317930 0.663262220 0.632775650 0.269079210 0.286519210 0.617679030 0.220103850 0.371991510 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) 0.21298764 0.52728018 0.32254876 0.26491473 0.39707022 0.27377894 0.13473636 0.45600084 0.22384521 0.64762105 0.63878879 0.49001469 0.55180830 0.58121753 0.49362015 0.59731595 0.77568792 0.48995966 0.26690593 0.49025656 0.28078866 0.16629349 0.53570993 0.24156844 0.35830450 0.53952273 0.35684531 0.44699761 0.47470432 0.35654015 0.37263997 0.42229538 0.48142364 0.60830437 0.57503655 0.44282626 0.64492094 0.72534590 0.44515878 0.63807737 0.42206809 0.43852654 0.57319176 0.32060839 0.36811416 0.56793562 0.36652249 0.56292059 0.27947593 0.52320399 0.18286805 0.30679034 0.51061067 0.35172500 0.19073571 0.56165217 0.14730013 0.13092849 0.59676759 0.26863827 0.60506043 0.58317610 0.33312341 0.62758037 0.49997822 0.46646734 0.64055018 0.71443988 0.33470908 0.69253242 0.76666109 0.46081680 0.39287748 0.47640733 0.39852423 0.34353862 0.46015136 0.56678314 0.46763544 0.55533139 0.36066245 0.59277193 0.36996220 0.45682121 0.60344818 0.38542237 0.64997777 0.60807141 0.25795951 0.33067832 0.20136174 0.49866577 0.38100781 0.22083872 0.57812154 0.34667954 0.25400684 0.54347934 0.15216168 0.25975781 0.37404173 0.33959469 0.29663717 0.37802309 0.24702946 0.23814085 0.38001822 0.22906122 0.10822675 0.46226766 0.17380139 0.11919013 0.43831520 0.28604774 0.15712326 0.41617476 0.20022897 0.17220991 0.58472950 0.10409275 0.10253457 0.58441547 0.29468617 0.37471481 0.55946505 0.26701994 0.35722635 0.59834536 0.41795439 0.47155671 0.42307476 0.40986355 0.44952723 0.45689750 0.25995792 0.34124074 0.37317631 0.44100144 0.41221084 0.38811462 0.52047008 0.31194833 0.47666722 0.55569126 0.35956658 0.49063110 0.61068543 0.49206164 0.56914069 0.31720451 0.47307336 0.57712756 0.42102633 0.64316901 0.64008636 0.56304150 0.68163683 0.62002198 0.47761569 0.61766545 0.62523028 0.31079775 0.55153000 0.57154466 0.56569298 0.53091390 0.54302979 0.46165215 0.53665064 0.63064514 0.48113329 0.59654260 0.82610211 0.46053681 0.59935622 0.78122145 0.56290333 0.56523554 0.75155466 0.47477780 0.64860754 0.75180311 0.29673437 0.69285811 0.80163151 0.50547098 0.64958895 0.41710334 0.34185348 0.67727289 0.40181180 0.49343400 0.53142661 0.28876957 0.40109994 0.56501275 0.36355505 0.28873107 0.53080321 0.41599295 0.56970928 0.55087497 0.29711849 0.57494070 0.60976509 0.43384758 0.66506867 0.63020601 0.35631793 0.66326222 0.63277565 0.26907921 0.28651921 0.61767903 0.22010385 0.37199151 position of ions in cartesian coordinates (Angst): 6.38962920 10.54560360 4.83823140 7.94744190 7.94140440 4.10668410 4.04209080 9.12001680 3.35767815 19.42863150 12.77577580 7.35022035 16.55424900 11.62435060 7.40430225 17.91947850 15.51375840 7.34939490 8.00717790 9.80513120 4.21182990 4.98880470 10.71419860 3.62352660 10.74913500 10.79045460 5.35267965 13.40992830 9.49408640 5.34810225 11.17919910 8.44590760 7.22135460 18.24913110 11.50073100 6.64239390 19.34762820 14.50691800 6.67738170 19.14232110 8.44136180 6.57789810 17.19575280 6.41216780 5.52171240 17.03806860 7.33044980 8.44380885 8.38427790 10.46407980 2.74302075 9.20371020 10.21221340 5.27587500 5.72207130 11.23304340 2.20950195 3.92785470 11.93535180 4.02957405 18.15181290 11.66352200 4.99685115 18.82741110 9.99956440 6.99701010 19.21650540 14.28879760 5.02063620 20.77597260 15.33322180 6.91225200 11.78632440 9.52814660 5.97786345 10.30615860 9.20302720 8.50174710 14.02906320 11.10662780 5.40993675 17.78315790 7.39924400 6.85231815 18.10344540 7.70844740 9.74966655 18.24214230 5.15919020 4.96017480 6.04085220 9.97331540 5.71511715 6.62516160 11.56243080 5.20019310 7.62020520 10.86958680 2.28242520 7.79273430 7.48083460 5.09392035 8.89911510 7.56046180 3.70544190 7.14422550 7.60036440 3.43591830 3.24680250 9.24535320 2.60702085 3.57570390 8.76630400 4.29071610 4.71369780 8.32349520 3.00343455 5.16629730 11.69459000 1.56139125 3.07603710 11.68830940 4.42029255 11.24144430 11.18930100 4.00529910 10.71679050 11.96690720 6.26931585 14.14670130 8.46149520 6.14795325 13.48581690 9.13795000 3.89936880 10.23722220 7.46352620 6.61502160 12.36632520 7.76229240 7.80705120 9.35844990 9.53334440 8.33536890 10.78699740 9.81262200 9.16028145 14.76184920 11.38281380 4.75806765 14.19220080 11.54255120 6.31539495 19.29507030 12.80172720 8.44562250 20.44910490 12.40043960 7.16423535 18.52996350 12.50460560 4.66196625 16.54590000 11.43089320 8.48539470 15.92741700 10.86059580 6.92478225 16.09951920 12.61290280 7.21699935 17.89627800 16.52204220 6.90805215 17.98068660 15.62442900 8.44354995 16.95706620 15.03109320 7.12166700 19.45822620 15.03606220 4.45101555 20.78574330 16.03263020 7.58206470 19.48766850 8.34206680 5.12780220 20.31818670 8.03623600 7.40151000 15.94279830 5.77539140 6.01649910 16.95038250 7.27110100 4.33096605 15.92409630 8.31985900 8.54563920 16.52624910 5.94236980 8.62411050 18.29295270 8.67695160 9.97603005 18.90618030 7.12635860 9.94893330 18.98326950 5.38158420 4.29778815 18.53037090 4.40207700 5.57987265 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2384 Maximum index for augmentation-charges 1418 (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) : 0.1450265E+04 (-0.4421141E+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 = 14622.90369536 -Hartree energ DENC = -20139.90419473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07095421 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01342879 eigenvalues EBANDS = -1102.66879588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.26503994 eV energy without entropy = 1450.25161114 energy(sigma->0) = 1450.26056367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217864E+04 (-0.1142756E+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 = 14622.90369536 -Hartree energ DENC = -20139.90419473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07095421 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06095155 eigenvalues EBANDS = -2320.57989141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.40146716 eV energy without entropy = 232.34051561 energy(sigma->0) = 232.38114998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5934933E+03 (-0.5902781E+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 = 14622.90369536 -Hartree energ DENC = -20139.90419473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07095421 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02224163 eigenvalues EBANDS = -2914.03450177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.09185312 eV energy without entropy = -361.11409475 energy(sigma->0) = -361.09926700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7208063E+02 (-0.7183554E+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 = 14622.90369536 -Hartree energ DENC = -20139.90419473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07095421 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924721 eigenvalues EBANDS = -2986.13213389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.17247965 eV energy without entropy = -433.21172686 energy(sigma->0) = -433.18556206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1647997E+01 (-0.1645185E+01) number of electron 184.0000109 magnetization augmentation part 8.2826788 magnetization Broyden mixing: rms(total) = 0.42612E+01 rms(broyden)= 0.42588E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20139.90419473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.07095421 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03958209 eigenvalues EBANDS = -2987.78046626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.82047715 eV energy without entropy = -434.86005924 energy(sigma->0) = -434.83367118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585104E+02 (-0.1471311E+02) number of electron 184.0000092 magnetization augmentation part 6.3920074 magnetization Broyden mixing: rms(total) = 0.20807E+01 rms(broyden)= 0.20800E+01 rms(prec ) = 0.21191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1522 1.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20568.08561483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.33431171 PAW double counting = 10128.01645935 -9982.52244123 entropy T*S EENTRO = 0.04986744 eigenvalues EBANDS = -2533.90741735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96943395 eV energy without entropy = -389.01930139 energy(sigma->0) = -388.98605643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3449641E+01 (-0.1342078E+01) number of electron 184.0000092 magnetization augmentation part 6.0997051 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2868 1.2868 1.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20711.23071281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.53251076 PAW double counting = 15035.81972944 -14891.05302375 entropy T*S EENTRO = 0.03723928 eigenvalues EBANDS = -2394.77093724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.51979336 eV energy without entropy = -385.55703264 energy(sigma->0) = -385.53220645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1447625E+01 (-0.2538044E+00) number of electron 184.0000093 magnetization augmentation part 6.1962180 magnetization Broyden mixing: rms(total) = 0.43815E+00 rms(broyden)= 0.43806E+00 rms(prec ) = 0.45738E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 2.2429 1.0686 1.0686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20784.63602385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.49167150 PAW double counting = 17249.93487666 -17105.37860675 entropy T*S EENTRO = 0.04130888 eigenvalues EBANDS = -2323.67079543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07216803 eV energy without entropy = -384.11347691 energy(sigma->0) = -384.08593766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5462196E+00 (-0.1297718E+00) number of electron 184.0000094 magnetization augmentation part 6.1696987 magnetization Broyden mixing: rms(total) = 0.13795E+00 rms(broyden)= 0.13779E+00 rms(prec ) = 0.15753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3196 2.2768 1.1269 0.9373 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20865.62243849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56645322 PAW double counting = 18910.11911081 -18765.86631713 entropy T*S EENTRO = 0.03753727 eigenvalues EBANDS = -2245.90569502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52594838 eV energy without entropy = -383.56348565 energy(sigma->0) = -383.53846081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7645135E-01 (-0.3144970E-01) number of electron 184.0000093 magnetization augmentation part 6.1612082 magnetization Broyden mixing: rms(total) = 0.11866E+00 rms(broyden)= 0.11838E+00 rms(prec ) = 0.13596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 2.3188 1.0607 1.0607 0.7306 0.7306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20884.59116058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08224518 PAW double counting = 18999.12696245 -18854.84920724 entropy T*S EENTRO = 0.05376161 eigenvalues EBANDS = -2227.41749940 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44949703 eV energy without entropy = -383.50325864 energy(sigma->0) = -383.46741757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2261706E-01 (-0.2490479E-01) number of electron 184.0000093 magnetization augmentation part 6.1554763 magnetization Broyden mixing: rms(total) = 0.94458E-01 rms(broyden)= 0.94197E-01 rms(prec ) = 0.11245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 2.2623 1.3202 1.0540 1.0540 0.8823 0.3953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20893.17727693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30287885 PAW double counting = 19040.15714692 -18895.86365171 entropy T*S EENTRO = 0.04990131 eigenvalues EBANDS = -2219.04127936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42687998 eV energy without entropy = -383.47678128 energy(sigma->0) = -383.44351374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8549231E-02 (-0.5391037E-02) number of electron 184.0000093 magnetization augmentation part 6.1587068 magnetization Broyden mixing: rms(total) = 0.11569E+00 rms(broyden)= 0.11539E+00 rms(prec ) = 0.12988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0854 2.1494 1.7030 1.0580 1.0580 0.6591 0.6591 0.3109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20907.29696123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50853747 PAW double counting = 19024.54047107 -18880.19171843 entropy T*S EENTRO = 0.05315804 eigenvalues EBANDS = -2205.17721861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41833074 eV energy without entropy = -383.47148878 energy(sigma->0) = -383.43605009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3182905E-01 (-0.2927573E-02) number of electron 184.0000093 magnetization augmentation part 6.1557948 magnetization Broyden mixing: rms(total) = 0.58601E-01 rms(broyden)= 0.58349E-01 rms(prec ) = 0.71694E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 2.1764 2.1764 1.0940 1.0940 0.6024 0.6024 0.6370 0.4301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20915.05500915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64303914 PAW double counting = 19009.33635396 -18864.96704874 entropy T*S EENTRO = 0.05306710 eigenvalues EBANDS = -2197.54230496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38650170 eV energy without entropy = -383.43956880 energy(sigma->0) = -383.40419073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1165031E-01 (-0.2943985E-02) number of electron 184.0000093 magnetization augmentation part 6.1532170 magnetization Broyden mixing: rms(total) = 0.31018E-01 rms(broyden)= 0.30948E-01 rms(prec ) = 0.42415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 2.6184 2.6184 1.0980 1.0980 0.9128 0.6927 0.6927 0.4737 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20930.46050690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89376514 PAW double counting = 18995.31184287 -18850.90527743 entropy T*S EENTRO = 0.04935772 eigenvalues EBANDS = -2182.40943374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37485138 eV energy without entropy = -383.42420911 energy(sigma->0) = -383.39130396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2794849E-02 (-0.1810301E-02) number of electron 184.0000093 magnetization augmentation part 6.1495691 magnetization Broyden mixing: rms(total) = 0.25470E-01 rms(broyden)= 0.25381E-01 rms(prec ) = 0.32450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 2.6977 2.6977 1.1295 1.1295 1.0093 0.7379 0.7379 0.4501 0.4501 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20948.18590440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16385126 PAW double counting = 18979.99069907 -18835.55322206 entropy T*S EENTRO = 0.04974579 eigenvalues EBANDS = -2164.98262716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37205654 eV energy without entropy = -383.42180233 energy(sigma->0) = -383.38863847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2843034E-02 (-0.4547116E-03) number of electron 184.0000093 magnetization augmentation part 6.1502537 magnetization Broyden mixing: rms(total) = 0.25594E-01 rms(broyden)= 0.25537E-01 rms(prec ) = 0.31442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 3.2007 2.5254 1.1188 1.1188 1.0189 0.8645 0.8645 0.5720 0.5720 0.3975 0.3975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20952.56375123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20749419 PAW double counting = 18972.53102183 -18828.08740060 entropy T*S EENTRO = 0.04986069 eigenvalues EBANDS = -2160.65752540 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37489957 eV energy without entropy = -383.42476026 energy(sigma->0) = -383.39151980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5791713E-02 (-0.2548097E-03) number of electron 184.0000093 magnetization augmentation part 6.1493912 magnetization Broyden mixing: rms(total) = 0.12769E-01 rms(broyden)= 0.12747E-01 rms(prec ) = 0.17974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2082 3.5583 2.5076 1.3632 1.3632 1.0593 0.9575 0.9575 0.6250 0.6250 0.6439 0.4188 0.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20960.16005015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27816404 PAW double counting = 18958.61931600 -18814.16728408 entropy T*S EENTRO = 0.04942235 eigenvalues EBANDS = -2153.14566039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38069128 eV energy without entropy = -383.43011363 energy(sigma->0) = -383.39716540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1223608E-01 (-0.3701119E-03) number of electron 184.0000093 magnetization augmentation part 6.1485696 magnetization Broyden mixing: rms(total) = 0.11254E-01 rms(broyden)= 0.11235E-01 rms(prec ) = 0.14099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2044 3.9253 2.4886 1.6036 1.4302 1.0016 1.0016 0.7900 0.7900 0.6056 0.6056 0.5712 0.4219 0.4219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20968.61986037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33482867 PAW double counting = 18945.96687010 -18801.51317847 entropy T*S EENTRO = 0.05048435 eigenvalues EBANDS = -2144.75747260 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39292736 eV energy without entropy = -383.44341171 energy(sigma->0) = -383.40975548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5090983E-02 (-0.1273169E-03) number of electron 184.0000093 magnetization augmentation part 6.1486571 magnetization Broyden mixing: rms(total) = 0.84504E-02 rms(broyden)= 0.84302E-02 rms(prec ) = 0.10568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2755 4.4985 2.3770 2.3770 1.0392 1.0392 1.0643 1.0643 1.0527 0.6877 0.6877 0.5658 0.5658 0.4193 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20972.00726509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35329423 PAW double counting = 18941.23591843 -18796.78109764 entropy T*S EENTRO = 0.04981089 eigenvalues EBANDS = -2141.39408012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39801835 eV energy without entropy = -383.44782924 energy(sigma->0) = -383.41462198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8639289E-02 (-0.1223841E-03) number of electron 184.0000093 magnetization augmentation part 6.1480544 magnetization Broyden mixing: rms(total) = 0.94021E-02 rms(broyden)= 0.93913E-02 rms(prec ) = 0.10756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3658 5.6292 2.6430 2.3496 1.2740 1.1950 1.1950 0.9565 0.9565 0.8135 0.8135 0.6607 0.5799 0.5799 0.4202 0.4202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20976.02435448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36782819 PAW double counting = 18941.86326786 -18797.40932801 entropy T*S EENTRO = 0.04980738 eigenvalues EBANDS = -2137.39927953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40665763 eV energy without entropy = -383.45646502 energy(sigma->0) = -383.42326009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6511977E-02 (-0.5034304E-04) number of electron 184.0000093 magnetization augmentation part 6.1483066 magnetization Broyden mixing: rms(total) = 0.43293E-02 rms(broyden)= 0.43109E-02 rms(prec ) = 0.51294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 5.9269 2.7731 2.3744 1.7702 1.1759 1.1759 1.0038 1.0038 0.8382 0.8382 0.6820 0.6820 0.5671 0.5671 0.4191 0.4191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20978.53298932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36967052 PAW double counting = 18942.04614101 -18797.58955464 entropy T*S EENTRO = 0.05014228 eigenvalues EBANDS = -2134.90198042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41316961 eV energy without entropy = -383.46331189 energy(sigma->0) = -383.42988370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4643437E-02 (-0.3521271E-04) number of electron 184.0000093 magnetization augmentation part 6.1483627 magnetization Broyden mixing: rms(total) = 0.31720E-02 rms(broyden)= 0.31556E-02 rms(prec ) = 0.37234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 6.4761 2.8587 2.4376 1.4674 1.4674 1.2321 1.0583 1.0583 0.9291 0.9291 0.6968 0.6968 0.7065 0.5718 0.5718 0.4193 0.4193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20979.24096293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36507903 PAW double counting = 18946.44743522 -18801.99054106 entropy T*S EENTRO = 0.05005334 eigenvalues EBANDS = -2134.19427760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41781305 eV energy without entropy = -383.46786639 energy(sigma->0) = -383.43449750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1896241E-02 (-0.6547266E-05) number of electron 184.0000093 magnetization augmentation part 6.1482512 magnetization Broyden mixing: rms(total) = 0.21195E-02 rms(broyden)= 0.21120E-02 rms(prec ) = 0.25782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 6.9974 3.2309 2.3826 1.5578 1.5578 1.3216 1.0331 1.0331 0.9758 0.9758 0.8892 0.8892 0.6728 0.6728 0.5795 0.5795 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20979.61678177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36373214 PAW double counting = 18947.91898031 -18803.46200095 entropy T*S EENTRO = 0.04994198 eigenvalues EBANDS = -2133.81898196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41970929 eV energy without entropy = -383.46965127 energy(sigma->0) = -383.43635662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2574705E-02 (-0.1057194E-04) number of electron 184.0000093 magnetization augmentation part 6.1482372 magnetization Broyden mixing: rms(total) = 0.12966E-02 rms(broyden)= 0.12913E-02 rms(prec ) = 0.16257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5309 7.5611 3.8476 2.3676 2.3676 1.2185 1.2185 1.2183 1.2183 1.0768 0.9845 0.9845 0.8390 0.8390 0.6742 0.6742 0.5796 0.5796 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20979.94743898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35856411 PAW double counting = 18949.50792803 -18805.05092841 entropy T*S EENTRO = 0.04999949 eigenvalues EBANDS = -2133.48580919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42228400 eV energy without entropy = -383.47228349 energy(sigma->0) = -383.43895049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2120362E-02 (-0.1280003E-04) number of electron 184.0000093 magnetization augmentation part 6.1481954 magnetization Broyden mixing: rms(total) = 0.14386E-02 rms(broyden)= 0.14375E-02 rms(prec ) = 0.16084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 7.7995 4.1590 2.4964 2.4964 1.2818 1.2818 1.3013 1.3013 1.0523 1.0523 1.0290 0.8577 0.8577 0.8351 0.6764 0.6764 0.5796 0.5796 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20980.12340957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35470713 PAW double counting = 18951.35804968 -18806.90088061 entropy T*S EENTRO = 0.04995631 eigenvalues EBANDS = -2133.30822825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42440436 eV energy without entropy = -383.47436067 energy(sigma->0) = -383.44105646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5876368E-03 (-0.2404865E-05) number of electron 184.0000093 magnetization augmentation part 6.1481430 magnetization Broyden mixing: rms(total) = 0.10835E-02 rms(broyden)= 0.10817E-02 rms(prec ) = 0.12152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5959 8.1004 4.5182 2.6132 2.6132 1.6549 1.6549 1.2640 1.0904 1.0904 1.0856 1.0856 0.8789 0.8789 0.8102 0.8102 0.6841 0.6841 0.5796 0.5796 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20980.15929874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35348838 PAW double counting = 18950.70903170 -18806.25180996 entropy T*S EENTRO = 0.04990200 eigenvalues EBANDS = -2133.27170632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42499199 eV energy without entropy = -383.47489400 energy(sigma->0) = -383.44162599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4077137E-03 (-0.1584323E-05) number of electron 184.0000093 magnetization augmentation part 6.1481231 magnetization Broyden mixing: rms(total) = 0.48929E-03 rms(broyden)= 0.48481E-03 rms(prec ) = 0.55236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6141 8.3492 5.1271 2.7188 2.6231 1.7076 1.7076 1.2155 1.0985 1.0985 1.0044 1.0044 0.9251 0.9251 0.9249 0.9249 0.7904 0.6838 0.6838 0.5795 0.5795 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20980.20234869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35347553 PAW double counting = 18949.79853424 -18805.34143224 entropy T*S EENTRO = 0.04992728 eigenvalues EBANDS = -2133.22895679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42539971 eV energy without entropy = -383.47532699 energy(sigma->0) = -383.44204213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1320252E-03 (-0.6487920E-06) number of electron 184.0000093 magnetization augmentation part 6.1481229 magnetization Broyden mixing: rms(total) = 0.45401E-03 rms(broyden)= 0.45327E-03 rms(prec ) = 0.50310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5959 8.3911 5.2477 2.6916 2.6916 1.7493 1.7493 1.1367 1.1367 1.2106 1.0308 1.0308 0.9089 0.9089 0.8824 0.8824 0.8509 0.8509 0.6793 0.6793 0.5796 0.5796 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20980.21504393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35327697 PAW double counting = 18949.72576663 -18805.26873768 entropy T*S EENTRO = 0.04994322 eigenvalues EBANDS = -2133.21613791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42553173 eV energy without entropy = -383.47547495 energy(sigma->0) = -383.44217947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5086628E-04 (-0.2080053E-06) number of electron 184.0000093 magnetization augmentation part 6.1481278 magnetization Broyden mixing: rms(total) = 0.32631E-03 rms(broyden)= 0.32612E-03 rms(prec ) = 0.36779E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6307 8.4711 5.4853 2.7026 2.7026 2.1053 2.1053 1.1509 1.1509 1.1536 1.1536 1.0410 1.0410 1.1664 0.8910 0.8910 0.8635 0.8493 0.8493 0.4192 0.4192 0.5796 0.5796 0.6824 0.6824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20980.21803720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35309946 PAW double counting = 18949.71952512 -18805.26251312 entropy T*S EENTRO = 0.04995705 eigenvalues EBANDS = -2133.21301487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42558260 eV energy without entropy = -383.47553965 energy(sigma->0) = -383.44223495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8793982E-04 (-0.2509487E-06) number of electron 184.0000093 magnetization augmentation part 6.1481331 magnetization Broyden mixing: rms(total) = 0.16249E-03 rms(broyden)= 0.16192E-03 rms(prec ) = 0.18782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6626 8.5875 5.9682 3.3205 2.4602 2.4602 1.5749 1.5749 1.2260 1.2260 1.3198 1.0391 1.0391 1.0295 1.0295 0.9071 0.9071 0.8653 0.8653 0.4192 0.4192 0.5796 0.5796 0.6821 0.6821 0.8035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20980.22990279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35302040 PAW double counting = 18949.75673241 -18805.29975818 entropy T*S EENTRO = 0.04995932 eigenvalues EBANDS = -2133.20112266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42567054 eV energy without entropy = -383.47562986 energy(sigma->0) = -383.44232365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4536468E-04 (-0.1674723E-06) number of electron 184.0000093 magnetization augmentation part 6.1481303 magnetization Broyden mixing: rms(total) = 0.10577E-03 rms(broyden)= 0.10565E-03 rms(prec ) = 0.12032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6793 8.6423 6.1360 3.5591 2.5082 2.5082 1.7985 1.7985 1.2751 1.2751 1.1946 1.0971 1.0971 1.0308 1.0308 0.9197 0.9197 0.9378 0.9378 0.4192 0.4192 0.5796 0.5796 0.6821 0.6821 0.8170 0.8170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20980.24359211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35321820 PAW double counting = 18949.59840480 -18805.14147463 entropy T*S EENTRO = 0.04995478 eigenvalues EBANDS = -2133.18762790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42571590 eV energy without entropy = -383.47567069 energy(sigma->0) = -383.44236750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1574156E-04 (-0.8609229E-07) number of electron 184.0000093 magnetization augmentation part 6.1481377 magnetization Broyden mixing: rms(total) = 0.69430E-04 rms(broyden)= 0.69286E-04 rms(prec ) = 0.79568E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7068 8.7119 6.4399 4.0833 2.5549 2.5549 2.1770 1.3831 1.3831 1.3977 1.2259 1.2259 1.1033 1.1033 0.9589 0.9589 0.9356 0.9356 0.4192 0.4192 0.5796 0.5796 0.9576 0.9576 0.6820 0.6820 0.8372 0.8372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20980.24789750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35324372 PAW double counting = 18949.58668834 -18805.12972375 entropy T*S EENTRO = 0.04994947 eigenvalues EBANDS = -2133.18339289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42573165 eV energy without entropy = -383.47568112 energy(sigma->0) = -383.44238147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1272255E-04 (-0.5487470E-07) number of electron 184.0000093 magnetization augmentation part 6.1481400 magnetization Broyden mixing: rms(total) = 0.15042E-03 rms(broyden)= 0.15015E-03 rms(prec ) = 0.16310E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6956 8.7585 6.5702 4.1554 2.5366 2.5366 1.5378 1.5378 1.7649 1.7649 1.1872 1.1872 1.2182 1.1532 1.1532 0.9902 0.9902 0.8943 0.8943 0.4192 0.4192 0.5796 0.5796 0.6823 0.6823 0.8375 0.8375 0.8050 0.8050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20980.25343848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35326388 PAW double counting = 18949.66735183 -18805.21037170 entropy T*S EENTRO = 0.04995461 eigenvalues EBANDS = -2133.17790547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42574437 eV energy without entropy = -383.47569898 energy(sigma->0) = -383.44239591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3281573E-05 (-0.2552824E-07) number of electron 184.0000093 magnetization augmentation part 6.1481400 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14622.90369536 -Hartree energ DENC = -20980.25350323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35325677 PAW double counting = 18949.65081648 -18805.19384052 entropy T*S EENTRO = 0.04995260 eigenvalues EBANDS = -2133.17783069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42574765 eV energy without entropy = -383.47570025 energy(sigma->0) = -383.44239851 -------------------------------------------------------------------------------------------------------- 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 -57.5709 2 -57.4108 3 -57.9575 4 -57.6545 5 -57.5553 6 -58.0385 7 -93.0504 8 -93.5092 9 -93.0386 10 -92.7758 11 -92.7608 12 -93.1770 13 -93.5916 14 -93.1302 15 -92.8177 16 -92.7960 17 -79.3561 18 -79.6993 19 -80.4205 20 -80.2329 21 -79.5493 22 -79.8133 23 -80.5153 24 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0.031 -0.006 -3.069 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004 0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4957.43728 4141.53059 5523.92306 662.94879 -459.44584 1325.87227 Hartree 6928.26829 6275.14088 7776.84040 565.15663 -388.23545 1278.27190 E(xc) -723.91395 -724.25404 -724.03911 0.26183 -0.29634 -0.04263 Local -13876.40577-12405.86954-15268.87645 -1220.97044 826.25667 -2606.57042 n-local -65.39136 -62.76417 -64.54823 -0.18199 -0.27022 -1.69401 augment 10.92381 10.18994 10.06346 -0.35003 1.44911 -0.02197 Kinetic 2746.70383 2742.59578 2722.83341 -6.40790 20.66455 4.75957 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6151383 -10.6678206 -11.0407123 0.4568851 0.1224848 0.5747159 in kB -1.7116841 -1.8990823 -1.9654643 0.0813346 0.0218047 0.1023108 external PRESSURE = -1.8587435 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 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0.369E-12 0.270E-12 0.142E-12 -.379E+02 0.579E+02 0.324E+02 -.179E-04 0.308E-02 -.256E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38963 10.54560 4.83823 -0.000303 -0.001634 -0.009187 7.94744 7.94140 4.10668 0.006300 -0.004411 0.005155 4.04209 9.12002 3.35768 0.007077 0.002925 -0.000749 19.42863 12.77578 7.35022 0.036943 0.011319 0.014641 16.55425 11.62435 7.40430 -0.012308 0.052814 -0.010518 17.91948 15.51376 7.34939 -0.005097 -0.000038 0.001327 8.00718 9.80513 4.21183 -0.030520 -0.007629 -0.026292 4.98880 10.71420 3.62353 -0.003606 -0.000451 0.003388 10.74914 10.79045 5.35268 -0.021343 -0.011388 0.005059 13.40993 9.49409 5.34810 -0.004073 -0.000898 -0.061111 11.17920 8.44591 7.22135 0.005091 -0.005345 -0.000023 18.24913 11.50073 6.64239 0.010951 -0.028158 0.028289 19.34763 14.50692 6.67738 0.015725 -0.005254 -0.005902 19.14232 8.44136 6.57790 0.022509 0.022546 0.059857 17.19575 6.41217 5.52171 -0.002571 0.064667 0.072159 17.03807 7.33045 8.44381 0.118980 0.077710 0.161331 8.38428 10.46408 2.74302 0.013869 -0.016195 0.003419 9.20371 10.21221 5.27588 0.038309 0.024280 0.024718 5.72207 11.23304 2.20950 -0.011964 0.010600 -0.015277 3.92785 11.93535 4.02957 -0.009868 -0.003647 0.008775 18.15181 11.66352 4.99685 -0.013756 0.020928 0.032430 18.82741 9.99956 6.99701 0.029785 0.017902 -0.009865 19.21651 14.28880 5.02064 0.002416 0.005283 0.006188 20.77597 15.33322 6.91225 0.009941 0.000974 -0.028455 11.78632 9.52815 5.97786 -0.004388 0.008339 -0.030439 10.30616 9.20303 8.50175 0.015470 0.007007 0.012354 14.02906 11.10663 5.40994 -0.059465 -0.014609 -0.011991 17.78316 7.39924 6.85232 -0.033685 -0.052974 -0.091922 18.10345 7.70845 9.74967 -0.350747 -0.076748 -0.208547 18.24214 5.15919 4.96017 0.093059 -0.097988 0.011159 6.04085 9.97332 5.71512 0.000727 0.002401 0.001359 6.62516 11.56243 5.20019 0.000451 -0.001401 -0.003053 7.62021 10.86959 2.28243 -0.009525 0.002298 -0.007169 7.79273 7.48083 5.09392 -0.004305 -0.002732 0.001552 8.89912 7.56046 3.70544 -0.004193 -0.002173 0.000008 7.14423 7.60036 3.43592 -0.002840 -0.000955 -0.001883 3.24680 9.24535 2.60702 -0.002125 -0.000962 -0.002886 3.57570 8.76630 4.29072 -0.000690 0.000370 -0.000891 4.71370 8.32350 3.00343 -0.003877 -0.005281 -0.000778 5.16630 11.69459 1.56139 0.004704 -0.006225 0.012002 3.07604 11.68831 4.42029 0.008605 -0.006862 -0.000686 11.24144 11.18930 4.00530 -0.009592 -0.001236 -0.004483 10.71679 11.96691 6.26932 -0.001636 -0.002794 0.002841 14.14670 8.46150 6.14795 -0.000886 0.036426 -0.025914 13.48582 9.13795 3.89937 -0.036559 -0.054674 0.004117 10.23722 7.46353 6.61502 -0.015480 -0.018390 0.004373 12.36633 7.76229 7.80705 -0.005590 0.000280 0.001656 9.35845 9.53334 8.33537 -0.009933 0.002318 0.000589 10.78700 9.81262 9.16028 -0.013528 -0.009170 -0.011401 14.76185 11.38281 4.75807 -0.010157 -0.010174 -0.041428 14.19220 11.54255 6.31539 -0.092061 0.033190 -0.057576 19.29507 12.80173 8.44562 0.032670 0.009013 -0.006524 20.44910 12.40044 7.16424 0.063929 0.026815 0.009552 18.52996 12.50461 4.66197 -0.021060 -0.013303 0.009702 16.54590 11.43089 8.48539 0.070538 0.036307 0.053241 15.92742 10.86060 6.92478 -0.006714 -0.024703 0.064080 16.09952 12.61290 7.21700 0.036720 -0.086164 0.044978 17.89628 16.52204 6.90805 0.001716 0.004489 -0.000376 17.98069 15.62443 8.44355 0.004337 0.002268 -0.002433 16.95707 15.03109 7.12167 0.003607 -0.000307 -0.000481 19.45823 15.03606 4.45102 0.001378 0.002590 -0.010073 20.78574 16.03263 7.58206 0.006277 0.031559 0.021829 19.48767 8.34207 5.12780 0.002847 -0.005460 -0.021668 20.31819 8.03624 7.40151 0.000715 -0.005410 -0.010278 15.94280 5.77539 6.01650 -0.010492 -0.006065 0.004528 16.95038 7.27110 4.33097 -0.004145 0.014316 -0.019112 15.92410 8.31986 8.54564 0.003730 -0.016370 -0.002229 16.52625 5.94237 8.62411 -0.008680 -0.021393 -0.004549 18.29295 8.67695 9.97603 0.045827 0.162016 0.044700 18.90618 7.12636 9.94893 0.198334 -0.121731 0.051656 18.98327 5.38158 4.29779 -0.039974 -0.009712 0.026440 18.53037 4.40208 5.57987 -0.035801 0.067063 -0.063304 ----------------------------------------------------------------------------------- total drift: -0.021164 -0.001098 0.021178 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4257476491 eV energy without entropy= -383.4757002452 energy(sigma->0) = -383.44239851 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.496 0.013 2.182 5 0.673 1.509 0.017 2.200 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.318 1.948 9 0.678 0.961 0.265 1.904 10 0.679 0.985 0.238 1.902 11 0.679 0.982 0.235 1.897 12 0.666 0.964 0.338 1.968 13 0.672 0.960 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.978 0.235 1.892 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.212 27 0.967 2.232 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.244 0.014 3.219 30 0.964 2.231 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 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 0.153 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 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.163 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.03 91.93 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 744.819 User time (sec): 653.697 System time (sec): 91.122 Elapsed time (sec): 744.605 Maximum memory used (kb): 1304620. Average memory used (kb): N/A Minor page faults: 399610 Major page faults: 0 Voluntary context switches: 14023