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 00:07:32 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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.75 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.66 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.466- 14 1.73 16 1.75 15 1.76 29 0.609 0.384 0.659- 70 1.02 69 1.02 16 1.73 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.259- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207665510 0.528243090 0.314032330 0.259631680 0.398101100 0.265194320 0.129436730 0.457017640 0.215284110 0.652515280 0.637566540 0.498643060 0.556049690 0.579901790 0.500111500 0.602593180 0.774698570 0.498525920 0.261591430 0.491259290 0.272285610 0.160997890 0.536715590 0.232980420 0.353114660 0.540512510 0.348372800 0.442154880 0.475909750 0.348838540 0.367443160 0.423344730 0.472676710 0.613068140 0.573789470 0.450753350 0.650194870 0.724253750 0.453812050 0.643290130 0.421129380 0.447103070 0.578456690 0.319586050 0.376673920 0.573229170 0.365586860 0.571321720 0.274166670 0.524291240 0.174428980 0.301631380 0.511507000 0.343106670 0.185519090 0.562543220 0.138753070 0.125671870 0.597856310 0.260014290 0.610651520 0.582049190 0.341031120 0.632788720 0.499045410 0.475050750 0.645942290 0.713447650 0.343275530 0.697750500 0.765609680 0.469473550 0.387837470 0.477557450 0.389918140 0.338301250 0.461111980 0.558101920 0.464032910 0.555601920 0.354935020 0.598025440 0.369012620 0.465544330 0.608607830 0.384414630 0.658792410 0.613424030 0.257075940 0.339392610 0.196081960 0.499621240 0.372479240 0.215540150 0.579064840 0.338174060 0.248687050 0.544479050 0.143630430 0.254489940 0.375073630 0.330996150 0.291351250 0.379022470 0.238461850 0.232874350 0.380968080 0.220525500 0.102928390 0.463227360 0.165227240 0.113899970 0.439273770 0.277484720 0.151853020 0.417210260 0.191676780 0.166995420 0.585642440 0.095599060 0.097268950 0.585508920 0.286037210 0.369453840 0.560425180 0.258509340 0.351940550 0.599266610 0.409302680 0.466263350 0.423626220 0.401593270 0.444357750 0.458626940 0.252279900 0.335966730 0.374187150 0.432428770 0.406908070 0.389076030 0.511976730 0.306689150 0.477638770 0.547176870 0.354292320 0.491559030 0.602099830 0.487073060 0.570630160 0.309369440 0.469901510 0.577879060 0.414728590 0.648391450 0.639128490 0.571727000 0.686578030 0.618853930 0.486187440 0.623047730 0.624391620 0.319240860 0.556104740 0.569995860 0.572162980 0.534135340 0.542883750 0.468222590 0.541535420 0.629821860 0.489010510 0.601808030 0.825116420 0.469099340 0.604618580 0.780221510 0.571481000 0.570503870 0.750548380 0.483324420 0.653888010 0.750892840 0.305305580 0.698114460 0.800634710 0.514049300 0.654874000 0.416087650 0.350382060 0.682539030 0.400763350 0.501967540 0.536668460 0.287763020 0.409579150 0.570263300 0.362600660 0.297132160 0.536134280 0.415000540 0.578024340 0.556150270 0.296166680 0.583486750 0.615110000 0.433008430 0.673622210 0.635569020 0.355302590 0.671838100 0.638055300 0.268104490 0.295163610 0.622987680 0.219268600 0.380615680 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) 0.20766551 0.52824309 0.31403233 0.25963168 0.39810110 0.26519432 0.12943673 0.45701764 0.21528411 0.65251528 0.63756654 0.49864306 0.55604969 0.57990179 0.50011150 0.60259318 0.77469857 0.49852592 0.26159143 0.49125929 0.27228561 0.16099789 0.53671559 0.23298042 0.35311466 0.54051251 0.34837280 0.44215488 0.47590975 0.34883854 0.36744316 0.42334473 0.47267671 0.61306814 0.57378947 0.45075335 0.65019487 0.72425375 0.45381205 0.64329013 0.42112938 0.44710307 0.57845669 0.31958605 0.37667392 0.57322917 0.36558686 0.57132172 0.27416667 0.52429124 0.17442898 0.30163138 0.51150700 0.34310667 0.18551909 0.56254322 0.13875307 0.12567187 0.59785631 0.26001429 0.61065152 0.58204919 0.34103112 0.63278872 0.49904541 0.47505075 0.64594229 0.71344765 0.34327553 0.69775050 0.76560968 0.46947355 0.38783747 0.47755745 0.38991814 0.33830125 0.46111198 0.55810192 0.46403291 0.55560192 0.35493502 0.59802544 0.36901262 0.46554433 0.60860783 0.38441463 0.65879241 0.61342403 0.25707594 0.33939261 0.19608196 0.49962124 0.37247924 0.21554015 0.57906484 0.33817406 0.24868705 0.54447905 0.14363043 0.25448994 0.37507363 0.33099615 0.29135125 0.37902247 0.23846185 0.23287435 0.38096808 0.22052550 0.10292839 0.46322736 0.16522724 0.11389997 0.43927377 0.27748472 0.15185302 0.41721026 0.19167678 0.16699542 0.58564244 0.09559906 0.09726895 0.58550892 0.28603721 0.36945384 0.56042518 0.25850934 0.35194055 0.59926661 0.40930268 0.46626335 0.42362622 0.40159327 0.44435775 0.45862694 0.25227990 0.33596673 0.37418715 0.43242877 0.40690807 0.38907603 0.51197673 0.30668915 0.47763877 0.54717687 0.35429232 0.49155903 0.60209983 0.48707306 0.57063016 0.30936944 0.46990151 0.57787906 0.41472859 0.64839145 0.63912849 0.57172700 0.68657803 0.61885393 0.48618744 0.62304773 0.62439162 0.31924086 0.55610474 0.56999586 0.57216298 0.53413534 0.54288375 0.46822259 0.54153542 0.62982186 0.48901051 0.60180803 0.82511642 0.46909934 0.60461858 0.78022151 0.57148100 0.57050387 0.75054838 0.48332442 0.65388801 0.75089284 0.30530558 0.69811446 0.80063471 0.51404930 0.65487400 0.41608765 0.35038206 0.68253903 0.40076335 0.50196754 0.53666846 0.28776302 0.40957915 0.57026330 0.36260066 0.29713216 0.53613428 0.41500054 0.57802434 0.55615027 0.29616668 0.58348675 0.61511000 0.43300843 0.67362221 0.63556902 0.35530259 0.67183810 0.63805530 0.26810449 0.29516361 0.62298768 0.21926860 0.38061568 position of ions in cartesian coordinates (Angst): 6.22996530 10.56486180 4.71048495 7.78895040 7.96202200 3.97791480 3.88310190 9.14035280 3.22926165 19.57545840 12.75133080 7.47964590 16.68149070 11.59803580 7.50167250 18.07779540 15.49397140 7.47788880 7.84774290 9.82518580 4.08428415 4.82993670 10.73431180 3.49470630 10.59343980 10.81025020 5.22559200 13.26464640 9.51819500 5.23257810 11.02329480 8.46689460 7.09015065 18.39204420 11.47578940 6.76130025 19.50584610 14.48507500 6.80718075 19.29870390 8.42258760 6.70654605 17.35370070 6.39172100 5.65010880 17.19687510 7.31173720 8.56982580 8.22500010 10.48582480 2.61643470 9.04894140 10.23014000 5.14660005 5.56557270 11.25086440 2.08129605 3.77015610 11.95712620 3.90021435 18.31954560 11.64098380 5.11546680 18.98366160 9.98090820 7.12576125 19.37826870 14.26895300 5.14913295 20.93251500 15.31219360 7.04210325 11.63512410 9.55114900 5.84877210 10.14903750 9.22223960 8.37152880 13.92098730 11.11203840 5.32402530 17.94076320 7.38025240 6.98316495 18.25823490 7.68829260 9.88188615 18.40272090 5.14151880 5.09088915 5.88245880 9.99242480 5.58718860 6.46620450 11.58129680 5.07261090 7.46061150 10.88958100 2.15445645 7.63469820 7.50147260 4.96494225 8.74053750 7.58044940 3.57692775 6.98623050 7.61936160 3.30788250 3.08785170 9.26454720 2.47840860 3.41699910 8.78547540 4.16227080 4.55559060 8.34420520 2.87515170 5.00986260 11.71284880 1.43398590 2.91806850 11.71017840 4.29055815 11.08361520 11.20850360 3.87764010 10.55821650 11.98533220 6.13954020 13.98790050 8.47252440 6.02389905 13.33073250 9.17253880 3.78419850 10.07900190 7.48374300 6.48643155 12.20724210 7.78152060 7.67965095 9.20067450 9.55277540 8.20765305 10.62876960 9.83118060 9.03149745 14.61219180 11.41260320 4.64054160 14.09704530 11.55758120 6.22092885 19.45174350 12.78256980 8.57590500 20.59734090 12.37707860 7.29281160 18.69143190 12.48783240 4.78861290 16.68314220 11.39991720 8.58244470 16.02406020 10.85767500 7.02333885 16.24606260 12.59643720 7.33515765 18.05424090 16.50232840 7.03649010 18.13855740 15.60443020 8.57221500 17.11511610 15.01096760 7.24986630 19.61664030 15.01785680 4.57958370 20.94343380 16.01269420 7.71073950 19.64622000 8.32175300 5.25573090 20.47617090 8.01526700 7.52951310 16.10005380 5.75526040 6.14368725 17.10789900 7.25201320 4.45698240 16.08402840 8.30001080 8.67036510 16.68450810 5.92333360 8.75230125 18.45330000 8.66016860 10.10433315 19.06707060 7.10605180 10.07757150 19.14165900 5.36208980 4.42745415 18.68963040 4.38537200 5.70923520 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2386 Maximum index for augmentation-charges 1421 (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) : 0.1448968E+04 (-0.4419612E+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 = 14194.91104283 -Hartree energ DENC = -19712.92321342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86080020 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00237468 eigenvalues EBANDS = -1102.73280669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.96814979 eV energy without entropy = 1448.96577511 energy(sigma->0) = 1448.96735823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224207E+04 (-0.1148355E+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 = 14194.91104283 -Hartree energ DENC = -19712.92321342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86080020 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03729645 eigenvalues EBANDS = -2326.97438264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.76149561 eV energy without entropy = 224.72419916 energy(sigma->0) = 224.74906346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872573E+03 (-0.5836709E+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 = 14194.91104283 -Hartree energ DENC = -19712.92321342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86080020 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02716119 eigenvalues EBANDS = -2914.22149808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.49575509 eV energy without entropy = -362.52291628 energy(sigma->0) = -362.50480882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7090978E+02 (-0.7068046E+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 = 14194.91104283 -Hartree energ DENC = -19712.92321342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86080020 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938386 eigenvalues EBANDS = -2985.14350276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.40553710 eV energy without entropy = -433.44492096 energy(sigma->0) = -433.41866506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590402E+01 (-0.1587685E+01) number of electron 184.0000000 magnetization augmentation part 8.2863318 magnetization Broyden mixing: rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44214E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -19712.92321342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.86080020 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03961791 eigenvalues EBANDS = -2986.73413832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.99593861 eV energy without entropy = -435.03555653 energy(sigma->0) = -435.00914458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4593926E+02 (-0.1479747E+02) number of electron 184.0000004 magnetization augmentation part 6.3918772 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21178E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20141.58638773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.16368672 PAW double counting = 10122.88498212 -9977.39393548 entropy T*S EENTRO = 0.05143585 eigenvalues EBANDS = -2532.32921326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05668336 eV energy without entropy = -389.10811921 energy(sigma->0) = -389.07382864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3462667E+01 (-0.1317763E+01) number of electron 184.0000003 magnetization augmentation part 6.1016522 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20284.37623682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36505835 PAW double counting = 15016.49272058 -14871.72342066 entropy T*S EENTRO = 0.03786704 eigenvalues EBANDS = -2393.54275306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.59401614 eV energy without entropy = -385.63188317 energy(sigma->0) = -385.60663848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1466220E+01 (-0.1862465E+00) number of electron 184.0000002 magnetization augmentation part 6.1937641 magnetization Broyden mixing: rms(total) = 0.43466E+00 rms(broyden)= 0.43458E+00 rms(prec ) = 0.45508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4520 2.2231 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20357.60734288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.36820936 PAW double counting = 17244.72109705 -17100.16491609 entropy T*S EENTRO = 0.05199739 eigenvalues EBANDS = -2322.64958894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12779569 eV energy without entropy = -384.17979308 energy(sigma->0) = -384.14512815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5339938E+00 (-0.1069398E+00) number of electron 184.0000002 magnetization augmentation part 6.1726283 magnetization Broyden mixing: rms(total) = 0.12139E+00 rms(broyden)= 0.12123E+00 rms(prec ) = 0.14043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3132 2.3194 1.0573 1.0573 0.8189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20437.97614326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.35215386 PAW double counting = 18851.37776615 -18707.11028073 entropy T*S EENTRO = 0.02674597 eigenvalues EBANDS = -2245.41679229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59380187 eV energy without entropy = -383.62054783 energy(sigma->0) = -383.60271719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7022734E-01 (-0.2377898E-01) number of electron 184.0000002 magnetization augmentation part 6.1589441 magnetization Broyden mixing: rms(total) = 0.98092E-01 rms(broyden)= 0.97953E-01 rms(prec ) = 0.11428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1811 2.3042 1.1375 0.9441 0.7599 0.7599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20459.51133371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04940189 PAW double counting = 19008.26635174 -18863.99170738 entropy T*S EENTRO = 0.03229138 eigenvalues EBANDS = -2224.52132687 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52357453 eV energy without entropy = -383.55586591 energy(sigma->0) = -383.53433832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2196620E-01 (-0.1709707E-01) number of electron 184.0000002 magnetization augmentation part 6.1549831 magnetization Broyden mixing: rms(total) = 0.83682E-01 rms(broyden)= 0.83497E-01 rms(prec ) = 0.10012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1766 2.2401 1.4087 1.0745 1.0745 0.8854 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20467.52685215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18704641 PAW double counting = 19003.81012902 -18859.50313109 entropy T*S EENTRO = 0.03994504 eigenvalues EBANDS = -2216.66149398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50160833 eV energy without entropy = -383.54155336 energy(sigma->0) = -383.51492334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3226504E-01 (-0.7118882E-02) number of electron 184.0000002 magnetization augmentation part 6.1573290 magnetization Broyden mixing: rms(total) = 0.64945E-01 rms(broyden)= 0.64783E-01 rms(prec ) = 0.78453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 2.0474 2.0474 1.0935 1.0935 0.6883 0.6883 0.3526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20481.95736484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41217900 PAW double counting = 18982.90511534 -18838.54012589 entropy T*S EENTRO = 0.04541747 eigenvalues EBANDS = -2202.48731280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46934328 eV energy without entropy = -383.51476076 energy(sigma->0) = -383.48448244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1425182E-01 (-0.4565132E-02) number of electron 184.0000002 magnetization augmentation part 6.1569193 magnetization Broyden mixing: rms(total) = 0.41708E-01 rms(broyden)= 0.41541E-01 rms(prec ) = 0.55738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 2.3528 2.3528 1.0992 1.0992 0.7885 0.7885 0.4145 0.4145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20494.31848335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.61990748 PAW double counting = 18971.15436048 -18826.75608845 entropy T*S EENTRO = 0.05104913 eigenvalues EBANDS = -2190.35858519 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45509147 eV energy without entropy = -383.50614060 energy(sigma->0) = -383.47210784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8098800E-02 (-0.1218500E-02) number of electron 184.0000002 magnetization augmentation part 6.1524055 magnetization Broyden mixing: rms(total) = 0.60005E-01 rms(broyden)= 0.59846E-01 rms(prec ) = 0.69731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1793 2.4518 2.4518 1.1360 1.1360 0.9593 0.9593 0.8475 0.3560 0.3160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20507.54428771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85281410 PAW double counting = 18968.62984874 -18824.20883846 entropy T*S EENTRO = 0.05149035 eigenvalues EBANDS = -2177.38076812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44699267 eV energy without entropy = -383.49848302 energy(sigma->0) = -383.46415612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1003367E-02 (-0.6042364E-02) number of electron 184.0000002 magnetization augmentation part 6.1507146 magnetization Broyden mixing: rms(total) = 0.35173E-01 rms(broyden)= 0.34964E-01 rms(prec ) = 0.42002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 2.5800 2.5800 1.1747 1.1747 1.0576 1.0576 0.6758 0.6758 0.3698 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20517.77442457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98343150 PAW double counting = 18952.73739559 -18808.30393540 entropy T*S EENTRO = 0.04962868 eigenvalues EBANDS = -2167.29083352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44598930 eV energy without entropy = -383.49561798 energy(sigma->0) = -383.46253219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3688341E-02 (-0.8972684E-03) number of electron 184.0000002 magnetization augmentation part 6.1496920 magnetization Broyden mixing: rms(total) = 0.38429E-01 rms(broyden)= 0.38350E-01 rms(prec ) = 0.45885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 2.8451 2.6784 1.1837 1.1837 1.0326 1.0326 0.8479 0.6255 0.6255 0.3688 0.3059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20523.76560630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05723457 PAW double counting = 18945.66477184 -18801.22261330 entropy T*S EENTRO = 0.05235087 eigenvalues EBANDS = -2161.38856374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44967764 eV energy without entropy = -383.50202851 energy(sigma->0) = -383.46712793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3612413E-02 (-0.5026588E-03) number of electron 184.0000002 magnetization augmentation part 6.1494130 magnetization Broyden mixing: rms(total) = 0.20062E-01 rms(broyden)= 0.19889E-01 rms(prec ) = 0.24862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2133 3.4987 2.4623 1.3238 1.3238 1.2325 1.0864 1.0864 0.7174 0.7174 0.4390 0.3578 0.3144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20531.61597208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13464356 PAW double counting = 18933.02624277 -18788.57296720 entropy T*S EENTRO = 0.04871644 eigenvalues EBANDS = -2153.62670197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45329006 eV energy without entropy = -383.50200650 energy(sigma->0) = -383.46952887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8854111E-02 (-0.4623061E-03) number of electron 184.0000002 magnetization augmentation part 6.1491143 magnetization Broyden mixing: rms(total) = 0.24260E-01 rms(broyden)= 0.24215E-01 rms(prec ) = 0.27952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2179 3.8838 2.4846 1.2491 1.2491 1.1871 1.1871 1.0012 0.9035 0.9035 0.6527 0.4587 0.3623 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20538.78098913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19915727 PAW double counting = 18926.30272388 -18781.84415586 entropy T*S EENTRO = 0.04954882 eigenvalues EBANDS = -2146.54117757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46214417 eV energy without entropy = -383.51169299 energy(sigma->0) = -383.47866044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6514236E-02 (-0.3708854E-03) number of electron 184.0000002 magnetization augmentation part 6.1493558 magnetization Broyden mixing: rms(total) = 0.80791E-02 rms(broyden)= 0.80140E-02 rms(prec ) = 0.10440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 4.1983 2.4745 1.3081 1.3081 1.3401 1.1877 1.1877 0.9681 0.9681 0.8207 0.7510 0.4413 0.3606 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20543.10280927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21804561 PAW double counting = 18918.87043968 -18774.40868295 entropy T*S EENTRO = 0.04929908 eigenvalues EBANDS = -2142.24769897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46865840 eV energy without entropy = -383.51795748 energy(sigma->0) = -383.48509143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8803845E-02 (-0.1596403E-03) number of electron 184.0000002 magnetization augmentation part 6.1485339 magnetization Broyden mixing: rms(total) = 0.87956E-02 rms(broyden)= 0.87685E-02 rms(prec ) = 0.10181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 5.6743 2.5529 2.5529 1.2910 1.2910 1.2269 0.9340 0.9340 0.9910 0.9910 0.7412 0.7412 0.4425 0.3608 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20546.67273665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23444251 PAW double counting = 18920.07331674 -18775.61220543 entropy T*S EENTRO = 0.04952814 eigenvalues EBANDS = -2138.70255599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47746225 eV energy without entropy = -383.52699038 energy(sigma->0) = -383.49397163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8005280E-02 (-0.6076506E-04) number of electron 184.0000002 magnetization augmentation part 6.1483460 magnetization Broyden mixing: rms(total) = 0.51977E-02 rms(broyden)= 0.51885E-02 rms(prec ) = 0.59605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 6.2674 2.9338 2.4643 1.3364 1.3364 0.9984 0.9984 1.1175 1.1175 0.9322 0.8408 0.8408 0.6880 0.4450 0.3609 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20550.22495445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24234657 PAW double counting = 18921.20278747 -18776.74063845 entropy T*S EENTRO = 0.04972344 eigenvalues EBANDS = -2135.16748054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48546753 eV energy without entropy = -383.53519097 energy(sigma->0) = -383.50204201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3575015E-02 (-0.3077891E-04) number of electron 184.0000002 magnetization augmentation part 6.1487179 magnetization Broyden mixing: rms(total) = 0.31983E-02 rms(broyden)= 0.31897E-02 rms(prec ) = 0.37107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 6.5012 2.9771 2.4721 1.3686 1.3686 1.0048 1.0048 1.1671 1.0811 1.0811 0.8150 0.8150 0.6609 0.6609 0.4430 0.3608 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20551.01842980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23927400 PAW double counting = 18921.84053090 -18777.37815420 entropy T*S EENTRO = 0.04969743 eigenvalues EBANDS = -2134.37470930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48904254 eV energy without entropy = -383.53873997 energy(sigma->0) = -383.50560835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2882453E-02 (-0.1051561E-04) number of electron 184.0000002 magnetization augmentation part 6.1487276 magnetization Broyden mixing: rms(total) = 0.23080E-02 rms(broyden)= 0.23068E-02 rms(prec ) = 0.27631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 7.1438 3.3498 2.2178 2.2178 1.5402 1.2517 1.1367 1.1367 0.9675 0.9675 0.8831 0.8831 0.9000 0.7174 0.7174 0.4440 0.3608 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20551.35252623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23511546 PAW double counting = 18924.51410041 -18780.05184481 entropy T*S EENTRO = 0.04968812 eigenvalues EBANDS = -2134.03920639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49192500 eV energy without entropy = -383.54161312 energy(sigma->0) = -383.50848770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3126330E-02 (-0.1869528E-04) number of electron 184.0000002 magnetization augmentation part 6.1486451 magnetization Broyden mixing: rms(total) = 0.18470E-02 rms(broyden)= 0.18388E-02 rms(prec ) = 0.20653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5649 7.6719 3.7774 2.4956 2.4956 1.4152 1.4152 1.1251 1.1251 0.9888 0.9888 0.9442 0.9442 0.8592 0.8592 0.7561 0.7561 0.4441 0.3608 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20551.77096838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22913816 PAW double counting = 18926.66038813 -18782.19803937 entropy T*S EENTRO = 0.04951880 eigenvalues EBANDS = -2133.61783709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49505133 eV energy without entropy = -383.54457012 energy(sigma->0) = -383.51155759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1069735E-02 (-0.4581000E-05) number of electron 184.0000002 magnetization augmentation part 6.1485662 magnetization Broyden mixing: rms(total) = 0.10645E-02 rms(broyden)= 0.10629E-02 rms(prec ) = 0.12336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5756 7.8658 4.1878 2.5622 2.5622 1.3525 1.2005 1.2005 0.9471 0.9471 1.1618 1.1618 1.0012 1.0012 0.9049 0.9049 0.7172 0.7172 0.3107 0.3608 0.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20551.90113425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22778209 PAW double counting = 18926.85503476 -18782.39275900 entropy T*S EENTRO = 0.04961268 eigenvalues EBANDS = -2133.48740577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49612106 eV energy without entropy = -383.54573374 energy(sigma->0) = -383.51265862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4902456E-03 (-0.1458637E-05) number of electron 184.0000002 magnetization augmentation part 6.1485050 magnetization Broyden mixing: rms(total) = 0.86658E-03 rms(broyden)= 0.86638E-03 rms(prec ) = 0.98010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6127 8.0800 4.6151 2.5747 2.5747 1.6409 1.6409 1.2019 1.2019 0.9639 0.9639 1.0214 1.0214 0.9838 0.9838 0.8899 0.8899 0.7520 0.7520 0.3107 0.3608 0.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20551.95111891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22749270 PAW double counting = 18926.67310550 -18782.21099967 entropy T*S EENTRO = 0.04957688 eigenvalues EBANDS = -2133.43741624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49661131 eV energy without entropy = -383.54618818 energy(sigma->0) = -383.51313693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3277259E-03 (-0.1231272E-05) number of electron 184.0000002 magnetization augmentation part 6.1485007 magnetization Broyden mixing: rms(total) = 0.27704E-03 rms(broyden)= 0.27306E-03 rms(prec ) = 0.35099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6541 8.3091 5.0683 2.5744 2.5744 2.0136 2.0136 1.2774 1.2774 0.9608 0.9608 1.1314 1.0402 1.0402 0.9348 0.9348 0.8307 0.8307 0.7513 0.7513 0.3107 0.3608 0.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20551.96453422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22675308 PAW double counting = 18926.30375853 -18781.84161161 entropy T*S EENTRO = 0.04958871 eigenvalues EBANDS = -2133.42364195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49693903 eV energy without entropy = -383.54652774 energy(sigma->0) = -383.51346860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1981816E-03 (-0.9725627E-06) number of electron 184.0000002 magnetization augmentation part 6.1485478 magnetization Broyden mixing: rms(total) = 0.76244E-03 rms(broyden)= 0.76058E-03 rms(prec ) = 0.83181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6424 8.4144 5.2181 2.6717 2.6717 1.9212 1.9212 1.3505 1.3505 1.1652 0.9726 0.9726 0.9893 0.9893 1.0625 1.0625 0.8538 0.8538 0.7456 0.7369 0.7369 0.3107 0.3608 0.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20551.97315182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22619904 PAW double counting = 18925.92145795 -18781.45920520 entropy T*S EENTRO = 0.04959962 eigenvalues EBANDS = -2133.41478523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49713721 eV energy without entropy = -383.54673683 energy(sigma->0) = -383.51367042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5400420E-04 (-0.1626402E-06) number of electron 184.0000002 magnetization augmentation part 6.1485523 magnetization Broyden mixing: rms(total) = 0.44906E-03 rms(broyden)= 0.44877E-03 rms(prec ) = 0.50057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6763 8.5210 5.5108 2.7472 2.7472 2.1018 2.1018 1.4207 1.4207 1.2657 1.2657 0.9497 0.9497 1.0692 1.0692 0.9265 0.9265 0.9313 0.8521 0.8521 0.7440 0.7440 0.3107 0.3608 0.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20551.98057202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22619585 PAW double counting = 18925.87168990 -18781.40945174 entropy T*S EENTRO = 0.04958452 eigenvalues EBANDS = -2133.40738616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49719122 eV energy without entropy = -383.54677574 energy(sigma->0) = -383.51371939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.7079003E-04 (-0.3547504E-06) number of electron 184.0000002 magnetization augmentation part 6.1485316 magnetization Broyden mixing: rms(total) = 0.14987E-03 rms(broyden)= 0.14676E-03 rms(prec ) = 0.16536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6839 8.5788 6.0035 3.2092 2.4651 2.4651 1.6121 1.6121 1.3972 1.3972 1.0978 1.0978 0.9489 0.9489 1.1568 1.1568 0.9224 0.9224 0.8794 0.8159 0.8159 0.7398 0.7398 0.3107 0.3608 0.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20551.99598150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22643552 PAW double counting = 18925.87794211 -18781.41577780 entropy T*S EENTRO = 0.04959276 eigenvalues EBANDS = -2133.39222152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49726201 eV energy without entropy = -383.54685477 energy(sigma->0) = -383.51379293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1763190E-04 (-0.8162634E-07) number of electron 184.0000002 magnetization augmentation part 6.1485221 magnetization Broyden mixing: rms(total) = 0.12509E-03 rms(broyden)= 0.12496E-03 rms(prec ) = 0.13861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6916 8.6548 6.0833 3.2728 2.3649 2.3649 2.2175 1.3671 1.3671 1.5783 1.2385 1.2385 1.2306 1.0754 1.0754 0.9459 0.9459 0.9380 0.9380 0.8256 0.8256 0.8251 0.7465 0.7465 0.3107 0.3608 0.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20551.99972057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22644692 PAW double counting = 18925.87451332 -18781.41235333 entropy T*S EENTRO = 0.04959500 eigenvalues EBANDS = -2133.38850941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49727964 eV energy without entropy = -383.54687463 energy(sigma->0) = -383.51381130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1757127E-04 (-0.5284023E-07) number of electron 184.0000002 magnetization augmentation part 6.1485267 magnetization Broyden mixing: rms(total) = 0.13051E-03 rms(broyden)= 0.13040E-03 rms(prec ) = 0.14500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7491 8.7938 6.6505 4.1700 2.7136 2.4732 1.9956 1.9956 1.3307 1.3307 1.2562 1.2562 1.2448 0.9505 0.9505 1.0769 1.0769 0.9747 0.9747 0.3107 0.3608 0.4441 0.8503 0.8503 0.8520 0.8520 0.7450 0.7450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20552.00584734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22644294 PAW double counting = 18925.90949309 -18781.44733329 entropy T*S EENTRO = 0.04959308 eigenvalues EBANDS = -2133.38239413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49729721 eV energy without entropy = -383.54689030 energy(sigma->0) = -383.51382824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1251717E-04 (-0.4552316E-07) number of electron 184.0000002 magnetization augmentation part 6.1485271 magnetization Broyden mixing: rms(total) = 0.44605E-04 rms(broyden)= 0.44321E-04 rms(prec ) = 0.49617E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7265 8.8415 6.6702 4.3526 2.6210 2.4706 2.0893 2.0893 1.3439 1.3439 1.3915 1.2040 1.2040 0.9527 0.9527 0.9894 0.9894 1.0588 1.0588 0.3107 0.3608 0.4441 0.8533 0.8533 0.8098 0.8098 0.7432 0.7432 0.7900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20552.01078662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22645169 PAW double counting = 18925.88064835 -18781.41848230 entropy T*S EENTRO = 0.04959164 eigenvalues EBANDS = -2133.37748091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49730973 eV energy without entropy = -383.54690137 energy(sigma->0) = -383.51384028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1915434E-05 (-0.1248011E-07) number of electron 184.0000002 magnetization augmentation part 6.1485271 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14194.91104283 -Hartree energ DENC = -20552.01101650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22644793 PAW double counting = 18925.85405517 -18781.39187737 entropy T*S EENTRO = 0.04959320 eigenvalues EBANDS = -2133.37726251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49731164 eV energy without entropy = -383.54690485 energy(sigma->0) = -383.51384271 -------------------------------------------------------------------------------------------------------- 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 -57.5839 2 -57.4196 3 -57.9689 4 -57.6518 5 -57.5677 6 -58.0284 7 -93.0644 8 -93.5232 9 -93.0513 10 -92.7831 11 -92.7734 12 -93.1806 13 -93.5813 14 -93.1315 15 -92.8337 16 -92.7951 17 -79.3641 18 -79.7081 19 -80.4364 20 -80.2443 21 -79.5136 22 -79.8053 23 -80.5008 24 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-64.69992 -0.06534 -0.33425 -1.63928 augment 10.96317 10.20130 10.07455 -0.35719 1.46526 -0.03649 Kinetic 2746.26272 2742.19037 2721.96794 -7.54795 20.80907 3.63180 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.8237341 -10.8627302 -11.1272421 0.2027444 -0.0473181 -0.1559985 in kB -1.9268379 -1.9337800 -1.9808683 0.0360925 -0.0084235 -0.0277708 external PRESSURE = -1.9471621 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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0.497E-13 0.199E-12 0.441E-12 -.396E+02 0.591E+02 0.324E+02 -.622E-03 0.156E-02 0.104E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.22997 10.56486 4.71048 0.015195 -0.001271 -0.011833 7.78895 7.96202 3.97791 0.008309 -0.014356 0.009309 3.88310 9.14035 3.22926 0.004302 -0.003285 0.000152 19.57546 12.75133 7.47965 0.013041 0.037826 0.000750 16.68149 11.59804 7.50167 0.013512 0.032332 -0.020180 18.07780 15.49397 7.47789 -0.011874 -0.004094 -0.002496 7.84774 9.82519 4.08428 0.009699 -0.003085 -0.018101 4.82994 10.73431 3.49471 -0.004233 -0.002188 0.020698 10.59344 10.81025 5.22559 -0.026490 -0.043899 -0.019693 13.26465 9.51819 5.23258 0.023677 -0.022214 0.036586 11.02329 8.46689 7.09015 0.001392 -0.002455 0.005469 18.39204 11.47579 6.76130 0.010772 -0.018453 0.000682 19.50585 14.48508 6.80718 -0.039548 -0.027227 -0.022894 19.29870 8.42259 6.70655 0.063976 0.027925 0.050022 17.35370 6.39172 5.65011 -0.005355 0.126918 0.060159 17.19688 7.31174 8.56983 0.114910 0.041384 0.272344 8.22500 10.48582 2.61643 0.004414 -0.011345 -0.008739 9.04894 10.23014 5.14660 0.008600 0.007872 0.004432 5.56557 11.25086 2.08130 0.000730 0.001085 -0.004462 3.77016 11.95713 3.90021 -0.000261 -0.000578 0.002563 18.31955 11.64098 5.11547 -0.007290 0.016010 0.023867 18.98366 9.98091 7.12576 0.003214 0.007701 -0.015155 19.37827 14.26895 5.14913 0.017704 0.012606 0.007486 20.93251 15.31219 7.04210 0.033463 -0.001572 -0.014442 11.63512 9.55115 5.84877 -0.030756 -0.002273 0.013772 10.14904 9.22224 8.37153 0.001614 0.016013 0.013364 13.92099 11.11204 5.32403 0.000325 0.041653 -0.023039 17.94076 7.38025 6.98316 -0.023746 -0.081391 -0.200436 18.25823 7.68829 9.88189 -0.195819 -0.044314 -0.159787 18.40272 5.14152 5.09089 0.042256 -0.066175 -0.003959 5.88246 9.99242 5.58719 -0.008456 -0.002972 0.011086 6.46620 11.58130 5.07261 -0.001735 0.005851 -0.001253 7.46061 10.88958 2.15446 -0.004350 0.000038 -0.001979 7.63470 7.50147 4.96494 -0.006870 -0.006486 0.011359 8.74054 7.58045 3.57693 -0.004896 0.004814 0.000357 6.98623 7.61936 3.30788 -0.011620 0.001298 -0.008049 3.08785 9.26455 2.47841 -0.002846 0.001069 -0.002823 3.41700 8.78548 4.16227 -0.000155 0.006368 -0.006501 4.55559 8.34421 2.87515 -0.007385 -0.000062 -0.000149 5.00986 11.71285 1.43399 -0.004158 0.005316 -0.006067 2.91807 11.71018 4.29056 0.006808 -0.003722 -0.002081 11.08362 11.20850 3.87764 0.011376 0.011968 -0.011933 10.55822 11.98533 6.13954 -0.000402 0.031970 0.029847 13.98790 8.47252 6.02390 -0.005979 0.002505 -0.012393 13.33073 9.17254 3.78420 -0.008488 -0.023738 -0.051500 10.07900 7.48374 6.48643 0.000360 -0.000870 -0.005024 12.20724 7.78152 7.67965 -0.001281 0.000928 -0.003947 9.20067 9.55278 8.20765 -0.001595 -0.006407 -0.006754 10.62877 9.83118 9.03150 -0.007091 -0.010116 -0.011884 14.61219 11.41260 4.64054 0.007606 -0.014782 -0.043445 14.09705 11.55758 6.22093 -0.042199 0.001528 0.023844 19.45174 12.78257 8.57591 0.000614 -0.002667 -0.002530 20.59734 12.37708 7.29281 0.018863 -0.000660 -0.002635 18.69143 12.48783 4.78861 -0.007867 -0.013065 0.002962 16.68314 11.39992 8.58244 0.013489 0.003156 0.048783 16.02406 10.85768 7.02334 0.008310 -0.027995 0.009032 16.24606 12.59644 7.33516 0.010235 -0.013847 0.011168 18.05424 16.50233 7.03649 0.002564 0.002231 0.002165 18.13856 15.60443 8.57221 0.002263 0.003502 -0.005599 17.11512 15.01097 7.24987 0.012936 0.004445 0.003743 19.61664 15.01786 4.57958 -0.001674 -0.012248 0.007938 20.94343 16.01269 7.71074 0.001321 0.026934 0.023446 19.64622 8.32175 5.25573 -0.010357 -0.002641 -0.000296 20.47617 8.01527 7.52951 -0.019183 0.008074 -0.018707 16.10005 5.75526 6.14369 -0.008615 -0.003783 0.008325 17.10790 7.25201 4.45698 0.004272 -0.010101 0.023918 16.08403 8.30001 8.67037 -0.025371 0.005141 0.000466 16.68451 5.92333 8.75230 -0.006794 -0.011792 -0.006918 18.45330 8.66017 10.10433 0.015112 0.032909 0.008786 19.06707 7.10605 10.07757 0.056966 -0.025392 0.012842 19.14166 5.36209 4.42745 -0.005872 0.005800 -0.007758 18.68963 4.38537 5.70924 -0.013590 0.008349 -0.016279 ----------------------------------------------------------------------------------- total drift: 0.029218 -0.039347 0.016567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4973116431 eV energy without entropy= -383.5469048477 energy(sigma->0) = -383.51384271 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.506 0.017 2.196 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.905 10 0.679 0.985 0.239 1.904 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.980 0.235 1.894 16 0.679 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.242 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 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.211 27 0.964 2.236 0.014 3.214 28 0.975 2.196 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.234 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 0.155 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 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 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 0.158 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 0.163 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 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 730.220 User time (sec): 656.067 System time (sec): 74.152 Elapsed time (sec): 731.115 Maximum memory used (kb): 1305512. Average memory used (kb): N/A Minor page faults: 405788 Major page faults: 0 Voluntary context switches: 12079