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 04:25:51 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 35 1.10 36 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- 52 1.10 53 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- 17 1.65 18 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 0.356- 45 1.50 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.482- 47 1.49 46 1.49 26 1.73 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 1.50 22 1.64 28 1.74 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 1.71 28 1.76 17 0.280 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 0.398- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.73 27 0.467 0.556 0.360- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.74 15 1.76 16 1.76 29 0.603 0.385 0.649- 69 1.02 70 1.03 16 1.71 30 0.608 0.258 0.331- 72 1.01 71 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 0.449 0.456 0.260- 10 1.50 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.521- 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 0.472 0.577 0.420- 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 0.567- 5 1.10 56 0.532 0.543 0.463- 5 1.10 57 0.537 0.630 0.482- 5 1.10 58 0.596 0.826 0.460- 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 1.50 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 1.02 70 0.630 0.356 0.663- 29 1.03 71 0.633 0.269 0.286- 30 1.02 72 0.618 0.220 0.372- 30 1.01 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) 0.213066410 0.527264010 0.322597940 0.264972380 0.397008340 0.273925900 0.134811410 0.455976580 0.223929530 0.647887540 0.638958040 0.489947270 0.552068980 0.581301610 0.494398160 0.597258190 0.775712930 0.489853850 0.266944350 0.490192090 0.280793210 0.166362870 0.535696580 0.241662620 0.358304700 0.539521680 0.356954430 0.446909800 0.474723900 0.355977750 0.372661810 0.422211370 0.481574390 0.608485720 0.575153160 0.443184570 0.644927360 0.725466790 0.445002250 0.638056260 0.422076410 0.438519680 0.573110210 0.320673430 0.368091470 0.567962810 0.366608110 0.563046940 0.279548920 0.523054580 0.182862720 0.306820950 0.510678020 0.351898360 0.190771130 0.561686190 0.147347420 0.130973920 0.596711890 0.268842040 0.604806410 0.583312770 0.333469130 0.627691340 0.500017840 0.466364700 0.640502390 0.714464550 0.334592940 0.692511810 0.766774800 0.460594100 0.392856310 0.476296850 0.398459940 0.343584290 0.460133790 0.566981440 0.467011120 0.555689890 0.359577260 0.592686460 0.369949710 0.456680390 0.603118080 0.385353490 0.649460200 0.608054300 0.257812350 0.330530710 0.201426170 0.498678070 0.381087360 0.220912560 0.578115010 0.346716430 0.254074190 0.543461170 0.152208160 0.259793140 0.373974350 0.339736830 0.296686430 0.377985090 0.247139730 0.238189650 0.380022560 0.229153850 0.108290890 0.462269860 0.173893690 0.119247430 0.438320660 0.286139940 0.157165150 0.416102180 0.200322090 0.172236380 0.584734170 0.104220870 0.102598300 0.584305530 0.294843970 0.374742290 0.559457340 0.267086180 0.357283520 0.598369400 0.418144550 0.471623140 0.423331590 0.409712500 0.449404940 0.456219720 0.259528260 0.341252610 0.373056170 0.441136320 0.412278500 0.388095110 0.520558740 0.311979120 0.476657760 0.555777880 0.359590960 0.490645920 0.610783740 0.491941360 0.568750250 0.316600330 0.471988660 0.577356340 0.420188800 0.643220090 0.640131310 0.562892330 0.681947280 0.620268550 0.477557750 0.617501550 0.625157710 0.310772040 0.552003120 0.572056660 0.566722290 0.531514390 0.542532730 0.462568280 0.536804740 0.630410280 0.481577770 0.596493540 0.826130880 0.460435730 0.599312230 0.781266480 0.562785970 0.565179790 0.751583420 0.474685620 0.648553850 0.751806110 0.296553480 0.692818440 0.801728010 0.505396500 0.649532410 0.417129220 0.341736750 0.677254380 0.401828280 0.493370970 0.531356930 0.288795020 0.401068750 0.564952120 0.363624700 0.288597850 0.530739270 0.415928300 0.569721310 0.550818130 0.297087160 0.574835100 0.609705750 0.434121890 0.665070690 0.630332370 0.356121050 0.663268630 0.632652140 0.269060430 0.286425060 0.617551700 0.220144750 0.371663770 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) 0.21306641 0.52726401 0.32259794 0.26497238 0.39700834 0.27392590 0.13481141 0.45597658 0.22392953 0.64788754 0.63895804 0.48994727 0.55206898 0.58130161 0.49439816 0.59725819 0.77571293 0.48985385 0.26694435 0.49019209 0.28079321 0.16636287 0.53569658 0.24166262 0.35830470 0.53952168 0.35695443 0.44690980 0.47472390 0.35597775 0.37266181 0.42221137 0.48157439 0.60848572 0.57515316 0.44318457 0.64492736 0.72546679 0.44500225 0.63805626 0.42207641 0.43851968 0.57311021 0.32067343 0.36809147 0.56796281 0.36660811 0.56304694 0.27954892 0.52305458 0.18286272 0.30682095 0.51067802 0.35189836 0.19077113 0.56168619 0.14734742 0.13097392 0.59671189 0.26884204 0.60480641 0.58331277 0.33346913 0.62769134 0.50001784 0.46636470 0.64050239 0.71446455 0.33459294 0.69251181 0.76677480 0.46059410 0.39285631 0.47629685 0.39845994 0.34358429 0.46013379 0.56698144 0.46701112 0.55568989 0.35957726 0.59268646 0.36994971 0.45668039 0.60311808 0.38535349 0.64946020 0.60805430 0.25781235 0.33053071 0.20142617 0.49867807 0.38108736 0.22091256 0.57811501 0.34671643 0.25407419 0.54346117 0.15220816 0.25979314 0.37397435 0.33973683 0.29668643 0.37798509 0.24713973 0.23818965 0.38002256 0.22915385 0.10829089 0.46226986 0.17389369 0.11924743 0.43832066 0.28613994 0.15716515 0.41610218 0.20032209 0.17223638 0.58473417 0.10422087 0.10259830 0.58430553 0.29484397 0.37474229 0.55945734 0.26708618 0.35728352 0.59836940 0.41814455 0.47162314 0.42333159 0.40971250 0.44940494 0.45621972 0.25952826 0.34125261 0.37305617 0.44113632 0.41227850 0.38809511 0.52055874 0.31197912 0.47665776 0.55577788 0.35959096 0.49064592 0.61078374 0.49194136 0.56875025 0.31660033 0.47198866 0.57735634 0.42018880 0.64322009 0.64013131 0.56289233 0.68194728 0.62026855 0.47755775 0.61750155 0.62515771 0.31077204 0.55200312 0.57205666 0.56672229 0.53151439 0.54253273 0.46256828 0.53680474 0.63041028 0.48157777 0.59649354 0.82613088 0.46043573 0.59931223 0.78126648 0.56278597 0.56517979 0.75158342 0.47468562 0.64855385 0.75180611 0.29655348 0.69281844 0.80172801 0.50539650 0.64953241 0.41712922 0.34173675 0.67725438 0.40182828 0.49337097 0.53135693 0.28879502 0.40106875 0.56495212 0.36362470 0.28859785 0.53073927 0.41592830 0.56972131 0.55081813 0.29708716 0.57483510 0.60970575 0.43412189 0.66507069 0.63033237 0.35612105 0.66326863 0.63265214 0.26906043 0.28642506 0.61755170 0.22014475 0.37166377 position of ions in cartesian coordinates (Angst): 6.39199230 10.54528020 4.83896910 7.94917140 7.94016680 4.10888850 4.04434230 9.11953160 3.35894295 19.43662620 12.77916080 7.34920905 16.56206940 11.62603220 7.41597240 17.91774570 15.51425860 7.34780775 8.00833050 9.80384180 4.21189815 4.99088610 10.71393160 3.62493930 10.74914100 10.79043360 5.35431645 13.40729400 9.49447800 5.33966625 11.17985430 8.44422740 7.22361585 18.25457160 11.50306320 6.64776855 19.34782080 14.50933580 6.67503375 19.14168780 8.44152820 6.57779520 17.19330630 6.41346860 5.52137205 17.03888430 7.33216220 8.44570410 8.38646760 10.46109160 2.74294080 9.20462850 10.21356040 5.27847540 5.72313390 11.23372380 2.21021130 3.92921760 11.93423780 4.03263060 18.14419230 11.66625540 5.00203695 18.83074020 10.00035680 6.99547050 19.21507170 14.28929100 5.01889410 20.77535430 15.33549600 6.90891150 11.78568930 9.52593700 5.97689910 10.30752870 9.20267580 8.50472160 14.01033360 11.11379780 5.39365890 17.78059380 7.39899420 6.85020585 18.09354240 7.70706980 9.74190300 18.24162900 5.15624700 4.95796065 6.04278510 9.97356140 5.71631040 6.62737680 11.56230020 5.20074645 7.62222570 10.86922340 2.28312240 7.79379420 7.47948700 5.09605245 8.90059290 7.55970180 3.70709595 7.14568950 7.60045120 3.43730775 3.24872670 9.24539720 2.60840535 3.57742290 8.76641320 4.29209910 4.71495450 8.32204360 3.00483135 5.16709140 11.69468340 1.56331305 3.07794900 11.68611060 4.42265955 11.24226870 11.18914680 4.00629270 10.71850560 11.96738800 6.27216825 14.14869420 8.46663180 6.14568750 13.48214820 9.12439440 3.89292390 10.23757830 7.46112340 6.61704480 12.36835500 7.76190220 7.80838110 9.35937360 9.53315520 8.33666820 10.78772880 9.81291840 9.16175610 14.75824080 11.37500500 4.74900495 14.15965980 11.54712680 6.30283200 19.29660270 12.80262620 8.44338495 20.45841840 12.40537100 7.16336625 18.52504650 12.50315420 4.66158060 16.56009360 11.44113320 8.50083435 15.94543170 10.85065460 6.93852420 16.10414220 12.60820560 7.22366655 17.89480620 16.52261760 6.90653595 17.97936690 15.62532960 8.44178955 16.95539370 15.03166840 7.12028430 19.45661550 15.03612220 4.44830220 20.78455320 16.03456020 7.58094750 19.48597230 8.34258440 5.12605125 20.31763140 8.03656560 7.40056455 15.94070790 5.77590040 6.01603125 16.94856360 7.27249400 4.32896775 15.92217810 8.31856600 8.54581965 16.52454390 5.94174320 8.62252650 18.29117250 8.68243780 9.97606035 18.90997110 7.12242100 9.94902945 18.97956420 5.38120860 4.29637590 18.52655100 4.40289500 5.57495655 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2383 Maximum index for augmentation-charges 1419 (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) : 0.1449549E+04 (-0.4420887E+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 = 14617.71578061 -Hartree energ DENC = -20135.52114564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02119412 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01490510 eigenvalues EBANDS = -1102.53211263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.54857375 eV energy without entropy = 1449.53366865 energy(sigma->0) = 1449.54360539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217574E+04 (-0.1142233E+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 = 14617.71578061 -Hartree energ DENC = -20135.52114564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02119412 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06106324 eigenvalues EBANDS = -2320.15243017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.97441435 eV energy without entropy = 231.91335110 energy(sigma->0) = 231.95405993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5931211E+03 (-0.5899181E+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 = 14617.71578061 -Hartree energ DENC = -20135.52114564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02119412 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02270801 eigenvalues EBANDS = -2913.23516118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.14667189 eV energy without entropy = -361.16937990 energy(sigma->0) = -361.15424123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7197787E+02 (-0.7173256E+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 = 14617.71578061 -Hartree energ DENC = -20135.52114564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02119412 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03918343 eigenvalues EBANDS = -2985.22950815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.12454344 eV energy without entropy = -433.16372687 energy(sigma->0) = -433.13760458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1648537E+01 (-0.1645733E+01) number of electron 184.0000104 magnetization augmentation part 8.2785423 magnetization Broyden mixing: rms(total) = 0.42590E+01 rms(broyden)= 0.42566E+01 rms(prec ) = 0.44187E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20135.52114564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.02119412 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03953488 eigenvalues EBANDS = -2986.87839639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.77308022 eV energy without entropy = -434.81261511 energy(sigma->0) = -434.78625852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4579874E+02 (-0.1470600E+02) number of electron 184.0000084 magnetization augmentation part 6.3880166 magnetization Broyden mixing: rms(total) = 0.20784E+01 rms(broyden)= 0.20777E+01 rms(prec ) = 0.21167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 1.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20563.50885671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.26921500 PAW double counting = 10126.92102341 -9981.42304982 entropy T*S EENTRO = 0.04567828 eigenvalues EBANDS = -2533.23583872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.97434236 eV energy without entropy = -389.02002063 energy(sigma->0) = -388.98956845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3445757E+01 (-0.1335618E+01) number of electron 184.0000083 magnetization augmentation part 6.0970223 magnetization Broyden mixing: rms(total) = 0.10378E+01 rms(broyden)= 0.10376E+01 rms(prec ) = 0.10629E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2893 1.2893 1.2893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20706.46578082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.45873664 PAW double counting = 15028.76079382 -14883.98717068 entropy T*S EENTRO = 0.02448565 eigenvalues EBANDS = -2394.27713626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52858544 eV energy without entropy = -385.55307109 energy(sigma->0) = -385.53674733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1474880E+01 (-0.1898677E+00) number of electron 184.0000085 magnetization augmentation part 6.1919874 magnetization Broyden mixing: rms(total) = 0.42846E+00 rms(broyden)= 0.42841E+00 rms(prec ) = 0.44750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2668 1.0708 1.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20780.11098373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.43575696 PAW double counting = 17253.71837052 -17109.15539530 entropy T*S EENTRO = 0.04909081 eigenvalues EBANDS = -2322.94803120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05370574 eV energy without entropy = -384.10279655 energy(sigma->0) = -384.07006935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5351942E+00 (-0.7189754E-01) number of electron 184.0000085 magnetization augmentation part 6.1652748 magnetization Broyden mixing: rms(total) = 0.10186E+00 rms(broyden)= 0.10173E+00 rms(prec ) = 0.12241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 2.3298 1.0474 1.0474 0.9020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20862.98713517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55480201 PAW double counting = 18926.37970281 -18782.11945743 entropy T*S EENTRO = 0.02523233 eigenvalues EBANDS = -2243.32914225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51851150 eV energy without entropy = -383.54374383 energy(sigma->0) = -383.52692228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7078087E-01 (-0.1159561E-01) number of electron 184.0000085 magnetization augmentation part 6.1550847 magnetization Broyden mixing: rms(total) = 0.90845E-01 rms(broyden)= 0.90785E-01 rms(prec ) = 0.10819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 2.2999 1.1622 0.9637 0.8768 0.8768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20883.26226825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13862111 PAW double counting = 19029.14150346 -18884.85998505 entropy T*S EENTRO = 0.04734850 eigenvalues EBANDS = -2223.61043661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44773063 eV energy without entropy = -383.49507913 energy(sigma->0) = -383.46351347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1850969E-01 (-0.1535280E-01) number of electron 184.0000085 magnetization augmentation part 6.1510383 magnetization Broyden mixing: rms(total) = 0.92976E-01 rms(broyden)= 0.92733E-01 rms(prec ) = 0.10845E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2009 2.1483 1.7170 1.0676 1.0676 0.6024 0.6024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20893.27276780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29018782 PAW double counting = 19013.60398816 -18869.27889203 entropy T*S EENTRO = 0.04877781 eigenvalues EBANDS = -2213.77800111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42922094 eV energy without entropy = -383.47799876 energy(sigma->0) = -383.44548022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2708581E-01 (-0.1173868E-01) number of electron 184.0000085 magnetization augmentation part 6.1537004 magnetization Broyden mixing: rms(total) = 0.70600E-01 rms(broyden)= 0.70421E-01 rms(prec ) = 0.83948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1058 2.0253 1.9507 1.0687 1.0687 0.6628 0.6628 0.3013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20908.00736883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51656989 PAW double counting = 18990.35641663 -18845.97724229 entropy T*S EENTRO = 0.05124320 eigenvalues EBANDS = -2199.29923994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40213513 eV energy without entropy = -383.45337833 energy(sigma->0) = -383.41921620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.9100468E-02 (-0.5122905E-02) number of electron 184.0000085 magnetization augmentation part 6.1507017 magnetization Broyden mixing: rms(total) = 0.41989E-01 rms(broyden)= 0.41760E-01 rms(prec ) = 0.55971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1802 2.4026 2.4026 1.1245 1.1245 0.9448 0.5847 0.5847 0.2734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20913.56735760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61887268 PAW double counting = 18990.94116683 -18846.55170642 entropy T*S EENTRO = 0.05125992 eigenvalues EBANDS = -2193.84275629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39303466 eV energy without entropy = -383.44429459 energy(sigma->0) = -383.41012130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1040656E-01 (-0.6204174E-02) number of electron 184.0000085 magnetization augmentation part 6.1479560 magnetization Broyden mixing: rms(total) = 0.54089E-01 rms(broyden)= 0.53939E-01 rms(prec ) = 0.64000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1709 2.6230 2.6230 1.1039 1.1039 0.9736 0.7279 0.7279 0.3275 0.3275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20932.74596802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93326438 PAW double counting = 18982.73989119 -18838.30826001 entropy T*S EENTRO = 0.05088726 eigenvalues EBANDS = -2175.00992912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38262811 eV energy without entropy = -383.43351536 energy(sigma->0) = -383.39959053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3790979E-02 (-0.1513280E-02) number of electron 184.0000085 magnetization augmentation part 6.1467583 magnetization Broyden mixing: rms(total) = 0.23902E-01 rms(broyden)= 0.23870E-01 rms(prec ) = 0.31703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 3.1307 2.5417 1.1485 1.1485 0.9531 0.9531 0.7709 0.7709 0.3428 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20942.58777053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07270545 PAW double counting = 18971.26445008 -18826.81738517 entropy T*S EENTRO = 0.05060286 eigenvalues EBANDS = -2165.31892603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37883713 eV energy without entropy = -383.42943999 energy(sigma->0) = -383.39570475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8159012E-02 (-0.9261021E-03) number of electron 184.0000085 magnetization augmentation part 6.1454298 magnetization Broyden mixing: rms(total) = 0.16338E-01 rms(broyden)= 0.16226E-01 rms(prec ) = 0.21593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 3.4957 2.4811 1.4201 1.4201 0.9862 0.8393 0.8393 0.8018 0.8018 0.3436 0.3436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20954.05735825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19101274 PAW double counting = 18952.38279328 -18807.92462646 entropy T*S EENTRO = 0.05057481 eigenvalues EBANDS = -2153.98687846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38699614 eV energy without entropy = -383.43757095 energy(sigma->0) = -383.40385441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1057248E-01 (-0.4840372E-03) number of electron 184.0000085 magnetization augmentation part 6.1458071 magnetization Broyden mixing: rms(total) = 0.10406E-01 rms(broyden)= 0.10369E-01 rms(prec ) = 0.14128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 4.0812 2.4422 2.1110 1.1608 1.1608 0.9121 0.9121 0.8006 0.7666 0.7666 0.3446 0.3446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20961.84819150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24199386 PAW double counting = 18940.74817022 -18796.28599259 entropy T*S EENTRO = 0.05025996 eigenvalues EBANDS = -2146.26129478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39756862 eV energy without entropy = -383.44782858 energy(sigma->0) = -383.41432194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1018930E-01 (-0.2572127E-03) number of electron 184.0000085 magnetization augmentation part 6.1454043 magnetization Broyden mixing: rms(total) = 0.96196E-02 rms(broyden)= 0.95864E-02 rms(prec ) = 0.11742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 4.9306 2.5445 2.3597 1.2165 1.2165 1.0877 0.9751 0.9751 0.7416 0.7416 0.6220 0.3451 0.3451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20968.20287551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27814779 PAW double counting = 18934.78088890 -18790.31728366 entropy T*S EENTRO = 0.05075274 eigenvalues EBANDS = -2139.95487439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40775792 eV energy without entropy = -383.45851067 energy(sigma->0) = -383.42467550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7533036E-02 (-0.9462494E-04) number of electron 184.0000085 magnetization augmentation part 6.1451939 magnetization Broyden mixing: rms(total) = 0.71399E-02 rms(broyden)= 0.71387E-02 rms(prec ) = 0.84568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 5.8319 2.6141 2.4675 1.6346 1.2206 1.2206 0.9132 0.9132 0.7708 0.7708 0.7622 0.7622 0.3450 0.3450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20972.02946432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29239771 PAW double counting = 18934.02889928 -18789.56365571 entropy T*S EENTRO = 0.05061588 eigenvalues EBANDS = -2136.15157001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41529096 eV energy without entropy = -383.46590684 energy(sigma->0) = -383.43216292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7706520E-02 (-0.7064802E-04) number of electron 184.0000085 magnetization augmentation part 6.1452050 magnetization Broyden mixing: rms(total) = 0.24959E-02 rms(broyden)= 0.24600E-02 rms(prec ) = 0.33319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5173 6.4176 2.9835 2.4101 1.5711 1.5711 1.1880 0.8926 0.8926 0.9386 0.9386 0.7522 0.7522 0.7612 0.3450 0.3450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20973.96907317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28876777 PAW double counting = 18938.83576239 -18794.36911402 entropy T*S EENTRO = 0.05055274 eigenvalues EBANDS = -2134.21737941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42299748 eV energy without entropy = -383.47355022 energy(sigma->0) = -383.43984839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4658748E-02 (-0.2003008E-04) number of electron 184.0000085 magnetization augmentation part 6.1451243 magnetization Broyden mixing: rms(total) = 0.21247E-02 rms(broyden)= 0.21225E-02 rms(prec ) = 0.26356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 6.8636 3.2099 2.3312 1.8430 1.8430 1.2193 1.0402 1.0402 0.8898 0.8898 0.7355 0.7355 0.7914 0.7365 0.3450 0.3450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20974.73599205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28359701 PAW double counting = 18942.03399066 -18797.56735450 entropy T*S EENTRO = 0.05060636 eigenvalues EBANDS = -2133.44998992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42765623 eV energy without entropy = -383.47826259 energy(sigma->0) = -383.44452502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3164290E-02 (-0.1367365E-04) number of electron 184.0000085 magnetization augmentation part 6.1450632 magnetization Broyden mixing: rms(total) = 0.11966E-02 rms(broyden)= 0.11963E-02 rms(prec ) = 0.15646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6412 7.4885 3.8602 2.4333 2.4333 1.4555 1.4555 1.0937 1.0937 0.9163 0.9163 1.0411 0.7441 0.7441 0.7678 0.7678 0.3450 0.3450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.11353293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27858240 PAW double counting = 18943.99577683 -18799.52896719 entropy T*S EENTRO = 0.05056503 eigenvalues EBANDS = -2133.07073087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43082052 eV energy without entropy = -383.48138555 energy(sigma->0) = -383.44767553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2172179E-02 (-0.1105523E-04) number of electron 184.0000085 magnetization augmentation part 6.1449793 magnetization Broyden mixing: rms(total) = 0.11698E-02 rms(broyden)= 0.11680E-02 rms(prec ) = 0.13738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6725 7.7962 4.2879 2.5019 2.5019 1.6444 1.6444 1.1181 1.0878 1.0878 0.9212 0.9212 0.8421 0.8421 0.7484 0.7484 0.7208 0.3450 0.3450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.34325920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27447477 PAW double counting = 18945.14006248 -18800.67327836 entropy T*S EENTRO = 0.05053981 eigenvalues EBANDS = -2132.83901841 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43299270 eV energy without entropy = -383.48353251 energy(sigma->0) = -383.44983930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7932309E-03 (-0.2833867E-05) number of electron 184.0000085 magnetization augmentation part 6.1449588 magnetization Broyden mixing: rms(total) = 0.55034E-03 rms(broyden)= 0.54942E-03 rms(prec ) = 0.67932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7265 8.2956 4.8115 2.6065 2.6065 1.7072 1.7072 1.2411 1.2411 0.9209 0.9209 0.9714 0.9714 0.9424 0.9424 0.7462 0.7462 0.7344 0.3450 0.3450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.42410228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27368790 PAW double counting = 18944.69632778 -18800.22968880 entropy T*S EENTRO = 0.05055140 eigenvalues EBANDS = -2132.75804814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43378593 eV energy without entropy = -383.48433733 energy(sigma->0) = -383.45063640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4592125E-03 (-0.1978866E-05) number of electron 184.0000085 magnetization augmentation part 6.1449667 magnetization Broyden mixing: rms(total) = 0.58518E-03 rms(broyden)= 0.58230E-03 rms(prec ) = 0.66961E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7583 8.2640 5.3590 2.7195 2.4562 2.4562 1.5384 1.5384 1.1559 1.1559 0.9817 0.9817 0.9193 0.9193 0.9709 0.7447 0.7447 0.8171 0.7527 0.3450 0.3450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.45679087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27275166 PAW double counting = 18944.11431339 -18799.64774199 entropy T*S EENTRO = 0.05057056 eigenvalues EBANDS = -2132.72483411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43424514 eV energy without entropy = -383.48481570 energy(sigma->0) = -383.45110199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2072325E-03 (-0.6938311E-06) number of electron 184.0000085 magnetization augmentation part 6.1449658 magnetization Broyden mixing: rms(total) = 0.41086E-03 rms(broyden)= 0.41075E-03 rms(prec ) = 0.46032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7770 8.4906 5.6375 3.0713 2.6714 2.2943 1.7007 1.5907 0.3450 0.3450 1.1276 1.1276 0.9226 0.9226 1.0545 1.0545 1.0461 0.7463 0.7463 0.8449 0.8449 0.7321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.47967149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27300808 PAW double counting = 18943.97972886 -18799.51323389 entropy T*S EENTRO = 0.05055612 eigenvalues EBANDS = -2132.70232626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43445237 eV energy without entropy = -383.48500849 energy(sigma->0) = -383.45130441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8671517E-04 (-0.4100635E-06) number of electron 184.0000085 magnetization augmentation part 6.1449676 magnetization Broyden mixing: rms(total) = 0.12180E-03 rms(broyden)= 0.11921E-03 rms(prec ) = 0.15188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7843 8.5156 5.8183 3.3625 2.7532 2.3383 1.7573 1.7573 0.3450 0.3450 1.2380 1.1254 1.1254 1.0683 1.0683 0.9222 0.9222 0.7460 0.7460 0.8682 0.8682 0.7404 0.8245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.49190031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27279817 PAW double counting = 18943.79112211 -18799.32458488 entropy T*S EENTRO = 0.05055250 eigenvalues EBANDS = -2132.69001289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43453909 eV energy without entropy = -383.48509159 energy(sigma->0) = -383.45138992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3972802E-04 (-0.1768166E-06) number of electron 184.0000085 magnetization augmentation part 6.1449722 magnetization Broyden mixing: rms(total) = 0.12296E-03 rms(broyden)= 0.12265E-03 rms(prec ) = 0.14205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7987 8.6173 6.1784 3.7017 2.5976 2.1623 2.1623 1.2017 1.2017 1.3874 1.3874 0.3450 0.3450 1.1667 1.1667 0.9271 0.9271 0.7460 0.7460 0.9581 0.9581 0.7372 0.8751 0.8751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.49932736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27279614 PAW double counting = 18943.81996361 -18799.35341530 entropy T*S EENTRO = 0.05055747 eigenvalues EBANDS = -2132.68263960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43457882 eV energy without entropy = -383.48513629 energy(sigma->0) = -383.45143131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1949946E-04 (-0.8873370E-07) number of electron 184.0000085 magnetization augmentation part 6.1449703 magnetization Broyden mixing: rms(total) = 0.12411E-03 rms(broyden)= 0.12407E-03 rms(prec ) = 0.13970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8118 8.7153 6.3152 3.7894 2.4052 2.4052 2.4172 1.6369 1.6369 1.1650 1.1650 0.3450 0.3450 1.2132 1.2132 0.9247 0.9247 0.7458 0.7458 0.9937 0.9937 0.7365 0.8618 0.8618 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.50402219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27280729 PAW double counting = 18943.84923408 -18799.38267969 entropy T*S EENTRO = 0.05055453 eigenvalues EBANDS = -2132.67797854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43459832 eV energy without entropy = -383.48515284 energy(sigma->0) = -383.45144983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1453120E-04 (-0.4818709E-07) number of electron 184.0000085 magnetization augmentation part 6.1449669 magnetization Broyden mixing: rms(total) = 0.78097E-04 rms(broyden)= 0.77996E-04 rms(prec ) = 0.87490E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8470 8.8298 6.7471 4.4672 2.8420 2.3377 2.0440 2.0440 1.5692 1.2129 1.2129 0.3450 0.3450 1.2294 1.2294 0.9248 0.9248 0.7460 0.7460 0.7378 0.9659 0.9659 0.9496 0.9496 0.9040 0.9040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.51025825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27286781 PAW double counting = 18943.91866901 -18799.45212012 entropy T*S EENTRO = 0.05055947 eigenvalues EBANDS = -2132.67181698 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43461285 eV energy without entropy = -383.48517232 energy(sigma->0) = -383.45146600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1018264E-04 (-0.4290030E-07) number of electron 184.0000085 magnetization augmentation part 6.1449639 magnetization Broyden mixing: rms(total) = 0.43376E-04 rms(broyden)= 0.42974E-04 rms(prec ) = 0.49428E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8359 8.8327 6.8767 4.5047 2.6135 2.6135 2.0033 1.7352 1.7352 1.6171 1.6171 0.3450 0.3450 1.1517 1.1517 0.9220 0.9220 1.0598 1.0598 1.0594 0.7460 0.7460 0.7371 0.8518 0.8518 0.8175 0.8175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.51505813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27288652 PAW double counting = 18943.89746192 -18799.43092688 entropy T*S EENTRO = 0.05055792 eigenvalues EBANDS = -2132.66703059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43462303 eV energy without entropy = -383.48518095 energy(sigma->0) = -383.45147567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3447223E-05 (-0.1552567E-07) number of electron 184.0000085 magnetization augmentation part 6.1449639 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14617.71578061 -Hartree energ DENC = -20975.51465108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27285278 PAW double counting = 18943.89629333 -18799.42974867 entropy T*S EENTRO = 0.05055741 eigenvalues EBANDS = -2132.66741645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43462648 eV energy without entropy = -383.48518389 energy(sigma->0) = -383.45147895 -------------------------------------------------------------------------------------------------------- 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 -57.5742 2 -57.4158 3 -57.9600 4 -57.6558 5 -57.5532 6 -58.0402 7 -93.0553 8 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-.196E+01 0.544E+01 -.436E+01 -.339E-04 0.110E-03 -.606E-04 ----------------------------------------------------------------------------------------------- 0.370E+02 -.572E+02 -.319E+02 -.995E-13 -.298E-12 -.433E-12 -.370E+02 0.572E+02 0.319E+02 0.808E-03 -.143E-02 -.755E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.39199 10.54528 4.83897 -0.011028 0.002517 -0.007098 7.94917 7.94017 4.10889 -0.005650 -0.002867 -0.000665 4.04434 9.11953 3.35894 -0.001918 0.003053 -0.002249 19.43663 12.77916 7.34921 0.024522 -0.024609 -0.003277 16.56207 11.62603 7.41597 0.043558 -0.070719 0.039316 17.91775 15.51426 7.34781 0.011190 -0.000328 -0.004156 8.00833 9.80384 4.21190 0.013870 0.007173 0.028011 4.99089 10.71393 3.62494 -0.011328 0.001917 -0.006937 10.74914 10.79043 5.35432 0.014103 0.007081 -0.001846 13.40729 9.49448 5.33967 -0.017416 -0.052460 -0.010136 11.17985 8.44423 7.22362 0.018006 0.013533 -0.027184 18.25457 11.50306 6.64777 -0.012376 -0.000875 -0.020206 19.34782 14.50934 6.67503 0.001639 -0.025741 -0.002667 19.14169 8.44153 6.57780 0.008198 -0.002538 0.016925 17.19331 6.41347 5.52137 0.028596 -0.000193 0.003683 17.03888 7.33216 8.44570 -0.100697 -0.052024 -0.088381 8.38647 10.46109 2.74294 -0.019778 0.001514 -0.019140 9.20463 10.21356 5.27848 -0.035111 -0.001768 -0.012961 5.72313 11.23372 2.21021 0.012014 -0.015106 0.028428 3.92922 11.93424 4.03263 0.016709 -0.002824 -0.003830 18.14419 11.66626 5.00204 -0.015881 -0.004951 0.054389 18.83074 10.00036 6.99547 0.035714 0.011242 0.010264 19.21507 14.28929 5.01889 0.008108 0.016961 -0.002423 20.77535 15.33550 6.90891 0.025327 0.072081 0.018290 11.78569 9.52594 5.97690 -0.014741 0.000399 -0.017455 10.30753 9.20268 8.50472 -0.024473 -0.015896 -0.035544 14.01033 11.11380 5.39366 0.010034 -0.058121 -0.086260 17.78059 7.39899 6.85021 0.004287 -0.005766 -0.057404 18.09354 7.70707 9.74190 0.444231 0.076307 0.289925 18.24163 5.15625 4.95796 -0.113358 0.137989 -0.028762 6.04279 9.97356 5.71631 0.004201 0.003739 -0.004715 6.62738 11.56230 5.20075 0.003248 -0.004743 -0.005265 7.62223 10.86922 2.28312 0.019918 -0.013153 0.008208 7.79379 7.47949 5.09605 -0.002682 -0.000366 -0.003056 8.90059 7.55970 3.70710 -0.000444 -0.006683 0.000186 7.14569 7.60045 3.43731 0.003306 -0.003234 0.004396 3.24873 9.24540 2.60841 0.002733 -0.002139 0.000261 3.57742 8.76641 4.29210 0.001406 0.001417 -0.003459 4.71495 8.32204 3.00483 -0.003797 -0.001741 -0.000475 5.16709 11.69468 1.56331 -0.021043 0.016223 -0.020050 3.07795 11.68611 4.42266 -0.013458 -0.012529 0.008840 11.24227 11.18915 4.00629 -0.021051 -0.003303 0.007613 10.71851 11.96739 6.27217 0.000282 -0.016505 -0.006791 14.14869 8.46663 6.14569 -0.006016 0.061610 -0.048823 13.48215 9.12439 3.89292 -0.036981 -0.036116 0.023881 10.23758 7.46112 6.61704 -0.009248 -0.010005 0.014732 12.36835 7.76190 7.80838 -0.010274 0.000777 0.001727 9.35937 9.53316 8.33667 0.017851 -0.005582 0.007458 10.78773 9.81292 9.16176 0.005742 0.013431 0.012018 14.75824 11.37501 4.74900 -0.064672 0.014713 0.056885 14.15966 11.54713 6.30283 -0.032144 0.057828 -0.068349 19.29660 12.80263 8.44338 0.056912 0.020551 0.012550 20.45842 12.40537 7.16337 0.039258 0.039544 0.022088 18.52505 12.50315 4.66158 -0.015316 0.005386 0.010925 16.56009 11.44113 8.50083 0.053836 0.027716 -0.024380 15.94543 10.85065 6.93852 -0.039604 0.023367 0.098073 16.10414 12.60821 7.22367 -0.021139 -0.007960 0.016998 17.89481 16.52262 6.90654 -0.000459 0.003817 -0.001439 17.97937 15.62533 8.44179 0.004242 0.001475 0.001124 16.95539 15.03167 7.12028 0.002760 -0.002764 -0.002847 19.45662 15.03612 4.44830 -0.001851 -0.004032 -0.005237 20.78455 16.03456 7.58095 0.009014 -0.011776 -0.023609 19.48597 8.34258 5.12605 0.002398 -0.006198 -0.000526 20.31763 8.03657 7.40056 0.003051 -0.013734 -0.004928 15.94071 5.77590 6.01603 -0.009030 -0.006782 -0.001135 16.94856 7.27249 4.32897 0.000018 -0.001903 -0.003332 15.92218 8.31857 8.54582 0.001944 -0.008024 -0.010977 16.52454 5.94174 8.62253 0.007589 0.012485 -0.011051 18.29117 8.68244 9.97606 -0.060240 -0.225500 -0.065063 18.90997 7.12242 9.94903 -0.280234 0.187335 -0.080441 18.97956 5.38121 4.29638 0.036294 0.000729 -0.032844 18.52655 4.40290 5.57496 0.037325 -0.102354 0.070181 ----------------------------------------------------------------------------------- total drift: -0.010634 -0.005819 0.027923 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4346264769 eV energy without entropy= -383.4851838874 energy(sigma->0) = -383.45147895 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.496 0.013 2.181 5 0.673 1.509 0.017 2.199 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.947 9 0.678 0.961 0.266 1.904 10 0.679 0.984 0.237 1.901 11 0.679 0.981 0.235 1.895 12 0.666 0.964 0.337 1.968 13 0.672 0.960 0.319 1.951 14 0.673 0.966 0.275 1.914 15 0.679 0.980 0.235 1.894 16 0.680 0.982 0.239 1.901 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.954 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 2.979 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.967 2.229 0.014 3.211 28 0.975 2.195 0.006 3.175 29 0.961 2.237 0.014 3.211 30 0.964 2.233 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 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 0.151 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.151 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 0.159 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.159 0.004 0.000 0.164 70 0.159 0.004 0.000 0.163 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 745.074 User time (sec): 658.337 System time (sec): 86.737 Elapsed time (sec): 747.184 Maximum memory used (kb): 1305120. Average memory used (kb): N/A Minor page faults: 366116 Major page faults: 0 Voluntary context switches: 13311