vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:37:30 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 0.498- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.65 17 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 0.540 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 1.72 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 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 1.49 22 1.64 28 1.73 15 0.578 0.320 0.377- 66 1.49 65 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 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.511 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 1.65 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 1.72 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.73 16 1.76 15 1.76 29 0.609 0.384 0.659- 70 1.01 69 1.01 16 1.73 30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.373- 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 0.239- 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 0.585 0.286- 20 0.97 42 0.370 0.561 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 0.458 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 0.570 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 0.573- 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 0.570 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 1.49 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 0.584- 16 1.49 69 0.615 0.433 0.674- 29 1.01 70 0.635 0.355 0.672- 29 1.01 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) 0.207725070 0.528227130 0.314041910 0.259627520 0.398024990 0.265293890 0.129449700 0.457024200 0.215285210 0.652580170 0.637663850 0.498599210 0.556157620 0.579911010 0.500368350 0.602573300 0.774720630 0.498474620 0.261640300 0.491198270 0.272243440 0.161042980 0.536697990 0.233052040 0.353121230 0.540465550 0.348395820 0.442149210 0.475885620 0.348787220 0.367440130 0.423344730 0.472769530 0.613121080 0.573863240 0.450826740 0.650177420 0.724307020 0.453730180 0.643323790 0.421155290 0.447098460 0.578436800 0.319655370 0.376616600 0.573161450 0.365518580 0.571339180 0.274163140 0.524116710 0.174280910 0.301611820 0.511495250 0.343062710 0.185528500 0.562549590 0.138766950 0.125720490 0.597836830 0.260127100 0.610528660 0.582131080 0.341189080 0.632863980 0.499081900 0.475027090 0.646044370 0.713418650 0.343238950 0.697773180 0.765682320 0.469451310 0.387818840 0.477520370 0.390031620 0.338290620 0.461081740 0.558150480 0.463905430 0.555750100 0.354605870 0.598023260 0.369038670 0.465490220 0.608676390 0.384463740 0.658732050 0.613330870 0.257081070 0.339270500 0.196091200 0.499636560 0.372503750 0.215571040 0.579084970 0.338136470 0.248702660 0.544472540 0.143613360 0.254470140 0.374992320 0.331106070 0.291352760 0.378998030 0.238520320 0.232862110 0.380992930 0.220551060 0.102942680 0.463260400 0.165232620 0.113899140 0.439321550 0.277480460 0.151838820 0.417181240 0.191697940 0.166998080 0.585664460 0.095630950 0.097309050 0.585452820 0.286078540 0.369513050 0.560500410 0.258539930 0.351952890 0.599343770 0.409472560 0.466277300 0.423597050 0.401525850 0.444322910 0.458424450 0.252013150 0.335996170 0.374176860 0.432419720 0.406935160 0.389055790 0.511958570 0.306690910 0.477594480 0.547137440 0.354283510 0.491573940 0.602097620 0.487105310 0.570486390 0.309115440 0.469613920 0.577890320 0.414597070 0.648394370 0.639136340 0.571669470 0.686644600 0.618949350 0.486136070 0.622999440 0.624346000 0.319204540 0.556181100 0.570126990 0.572501230 0.534347570 0.542707700 0.468491650 0.541567370 0.629772860 0.489112200 0.601795910 0.825136430 0.469070180 0.604611660 0.780259690 0.571417330 0.570491130 0.750577090 0.483323360 0.653887880 0.750894730 0.305248130 0.698092090 0.800699230 0.514055380 0.654836690 0.416116530 0.350445920 0.682528930 0.400801190 0.501986840 0.536632900 0.287823300 0.409608560 0.570240500 0.362618200 0.297198010 0.536067660 0.414954440 0.578122120 0.556160840 0.296122050 0.583504800 0.615042990 0.432951990 0.673565280 0.635494860 0.355377080 0.671825500 0.637999920 0.268129390 0.295035950 0.622923340 0.219189550 0.380509440 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) 0.20772507 0.52822713 0.31404191 0.25962752 0.39802499 0.26529389 0.12944970 0.45702420 0.21528521 0.65258017 0.63766385 0.49859921 0.55615762 0.57991101 0.50036835 0.60257330 0.77472063 0.49847462 0.26164030 0.49119827 0.27224344 0.16104298 0.53669799 0.23305204 0.35312123 0.54046555 0.34839582 0.44214921 0.47588562 0.34878722 0.36744013 0.42334473 0.47276953 0.61312108 0.57386324 0.45082674 0.65017742 0.72430702 0.45373018 0.64332379 0.42115529 0.44709846 0.57843680 0.31965537 0.37661660 0.57316145 0.36551858 0.57133918 0.27416314 0.52411671 0.17428091 0.30161182 0.51149525 0.34306271 0.18552850 0.56254959 0.13876695 0.12572049 0.59783683 0.26012710 0.61052866 0.58213108 0.34118908 0.63286398 0.49908190 0.47502709 0.64604437 0.71341865 0.34323895 0.69777318 0.76568232 0.46945131 0.38781884 0.47752037 0.39003162 0.33829062 0.46108174 0.55815048 0.46390543 0.55575010 0.35460587 0.59802326 0.36903867 0.46549022 0.60867639 0.38446374 0.65873205 0.61333087 0.25708107 0.33927050 0.19609120 0.49963656 0.37250375 0.21557104 0.57908497 0.33813647 0.24870266 0.54447254 0.14361336 0.25447014 0.37499232 0.33110607 0.29135276 0.37899803 0.23852032 0.23286211 0.38099293 0.22055106 0.10294268 0.46326040 0.16523262 0.11389914 0.43932155 0.27748046 0.15183882 0.41718124 0.19169794 0.16699808 0.58566446 0.09563095 0.09730905 0.58545282 0.28607854 0.36951305 0.56050041 0.25853993 0.35195289 0.59934377 0.40947256 0.46627730 0.42359705 0.40152585 0.44432291 0.45842445 0.25201315 0.33599617 0.37417686 0.43241972 0.40693516 0.38905579 0.51195857 0.30669091 0.47759448 0.54713744 0.35428351 0.49157394 0.60209762 0.48710531 0.57048639 0.30911544 0.46961392 0.57789032 0.41459707 0.64839437 0.63913634 0.57166947 0.68664460 0.61894935 0.48613607 0.62299944 0.62434600 0.31920454 0.55618110 0.57012699 0.57250123 0.53434757 0.54270770 0.46849165 0.54156737 0.62977286 0.48911220 0.60179591 0.82513643 0.46907018 0.60461166 0.78025969 0.57141733 0.57049113 0.75057709 0.48332336 0.65388788 0.75089473 0.30524813 0.69809209 0.80069923 0.51405538 0.65483669 0.41611653 0.35044592 0.68252893 0.40080119 0.50198684 0.53663290 0.28782330 0.40960856 0.57024050 0.36261820 0.29719801 0.53606766 0.41495444 0.57812212 0.55616084 0.29612205 0.58350480 0.61504299 0.43295199 0.67356528 0.63549486 0.35537708 0.67182550 0.63799992 0.26812939 0.29503595 0.62292334 0.21918955 0.38050944 position of ions in cartesian coordinates (Angst): 6.23175210 10.56454260 4.71062865 7.78882560 7.96049980 3.97940835 3.88349100 9.14048400 3.22927815 19.57740510 12.75327700 7.47898815 16.68472860 11.59822020 7.50552525 18.07719900 15.49441260 7.47711930 7.84920900 9.82396540 4.08365160 4.83128940 10.73395980 3.49578060 10.59363690 10.80931100 5.22593730 13.26447630 9.51771240 5.23180830 11.02320390 8.46689460 7.09154295 18.39363240 11.47726480 6.76240110 19.50532260 14.48614040 6.80595270 19.29971370 8.42310580 6.70647690 17.35310400 6.39310740 5.64924900 17.19484350 7.31037160 8.57008770 8.22489420 10.48233420 2.61421365 9.04835460 10.22990500 5.14594065 5.56585500 11.25099180 2.08150425 3.77161470 11.95673660 3.90190650 18.31585980 11.64262160 5.11783620 18.98591940 9.98163800 7.12540635 19.38133110 14.26837300 5.14858425 20.93319540 15.31364640 7.04176965 11.63456520 9.55040740 5.85047430 10.14871860 9.22163480 8.37225720 13.91716290 11.11500200 5.31908805 17.94069780 7.38077340 6.98235330 18.26029170 7.68927480 9.88098075 18.39992610 5.14162140 5.08905750 5.88273600 9.99273120 5.58755625 6.46713120 11.58169940 5.07204705 7.46107980 10.88945080 2.15420040 7.63410420 7.49984640 4.96659105 8.74058280 7.57996060 3.57780480 6.98586330 7.61985860 3.30826590 3.08828040 9.26520800 2.47848930 3.41697420 8.78643100 4.16220690 4.55516460 8.34362480 2.87546910 5.00994240 11.71328920 1.43446425 2.91927150 11.70905640 4.29117810 11.08539150 11.21000820 3.87809895 10.55858670 11.98687540 6.14208840 13.98831900 8.47194100 6.02288775 13.32968730 9.16848900 3.78019725 10.07988510 7.48353720 6.48629580 12.20805480 7.78111580 7.67937855 9.20072730 9.55188960 8.20706160 10.62850530 9.83147880 9.03146430 14.61315930 11.40972780 4.63673160 14.08841760 11.55780640 6.21895605 19.45183110 12.78272680 8.57504205 20.59933800 12.37898700 7.29204105 18.68998320 12.48692000 4.78806810 16.68543300 11.40253980 8.58751845 16.03042710 10.85415400 7.02737475 16.24702110 12.59545720 7.33668300 18.05387730 16.50272860 7.03605270 18.13834980 15.60519380 8.57125995 17.11473390 15.01154180 7.24985040 19.61663640 15.01789460 4.57872195 20.94276270 16.01398460 7.71083070 19.64510070 8.32233060 5.25668880 20.47586790 8.01602380 7.52980260 16.09898700 5.75646600 6.14412840 17.10721500 7.25236400 4.45797015 16.08202980 8.29908880 8.67183180 16.68482520 5.92244100 8.75257200 18.45128970 8.65903980 10.10347920 19.06484580 7.10754160 10.07738250 19.13999760 5.36258780 4.42553925 18.68770020 4.38379100 5.70764160 -------------------------------------------------------------------------------------------------------- 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 2384 Maximum index for augmentation-charges 1422 (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) : 0.1448850E+04 (-0.4419510E+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 = 14192.48168252 -Hartree energ DENC = -19710.67756646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84649664 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00150845 eigenvalues EBANDS = -1102.65210763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.84996571 eV energy without entropy = 1448.84845726 energy(sigma->0) = 1448.84946289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224159E+04 (-0.1148327E+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 = 14192.48168252 -Hartree energ DENC = -19710.67756646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84649664 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03765774 eigenvalues EBANDS = -2326.84741762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.69080501 eV energy without entropy = 224.65314727 energy(sigma->0) = 224.67825243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871819E+03 (-0.5836091E+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 = 14192.48168252 -Hartree energ DENC = -19710.67756646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84649664 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02661381 eigenvalues EBANDS = -2914.01826876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.49109006 eV energy without entropy = -362.51770388 energy(sigma->0) = -362.49996133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7090667E+02 (-0.7067707E+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 = 14192.48168252 -Hartree energ DENC = -19710.67756646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84649664 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03943838 eigenvalues EBANDS = -2984.93775861 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.39775534 eV energy without entropy = -433.43719372 energy(sigma->0) = -433.41090147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1589966E+01 (-0.1587260E+01) number of electron 184.0000019 magnetization augmentation part 8.2862678 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -19710.67756646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84649664 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03957721 eigenvalues EBANDS = -2986.52786337 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98772127 eV energy without entropy = -435.02729848 energy(sigma->0) = -435.00091367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4593044E+02 (-0.1479397E+02) number of electron 184.0000019 magnetization augmentation part 6.3918141 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21188E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20139.22951670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.14800595 PAW double counting = 10120.66013360 -9975.16784030 entropy T*S EENTRO = 0.05387833 eigenvalues EBANDS = -2532.24532545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05727645 eV energy without entropy = -389.11115478 energy(sigma->0) = -389.07523589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3453636E+01 (-0.1353400E+01) number of electron 184.0000018 magnetization augmentation part 6.1004465 magnetization Broyden mixing: rms(total) = 0.10386E+01 rms(broyden)= 0.10383E+01 rms(prec ) = 0.10638E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 1.2856 1.2856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20282.02342601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34297590 PAW double counting = 15011.68865149 -14866.91674737 entropy T*S EENTRO = 0.03548393 eigenvalues EBANDS = -2393.45396673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60364067 eV energy without entropy = -385.63912460 energy(sigma->0) = -385.61546864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1474414E+01 (-0.2059387E+00) number of electron 184.0000017 magnetization augmentation part 6.1932398 magnetization Broyden mixing: rms(total) = 0.43239E+00 rms(broyden)= 0.43234E+00 rms(prec ) = 0.45144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.2597 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20355.13256769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.32712619 PAW double counting = 17219.65785757 -17075.09672723 entropy T*S EENTRO = 0.04739959 eigenvalues EBANDS = -2322.65570367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12922713 eV energy without entropy = -384.17662672 energy(sigma->0) = -384.14502699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5612911E+00 (-0.6651500E-01) number of electron 184.0000016 magnetization augmentation part 6.1699278 magnetization Broyden mixing: rms(total) = 0.12058E+00 rms(broyden)= 0.12038E+00 rms(prec ) = 0.14088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 2.3242 1.0623 1.0623 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20437.70246265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46267515 PAW double counting = 18891.62146474 -18747.35914876 entropy T*S EENTRO = 0.04700601 eigenvalues EBANDS = -2243.36085869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56793608 eV energy without entropy = -383.61494209 energy(sigma->0) = -383.58360475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5270226E-01 (-0.4114665E-01) number of electron 184.0000017 magnetization augmentation part 6.1585515 magnetization Broyden mixing: rms(total) = 0.10092E+00 rms(broyden)= 0.10069E+00 rms(prec ) = 0.11786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 2.2718 1.2887 1.0019 1.0019 0.5067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20456.38240829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.02546223 PAW double counting = 18995.67123904 -18851.39359076 entropy T*S EENTRO = 0.04695539 eigenvalues EBANDS = -2225.20627954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51523381 eV energy without entropy = -383.56218921 energy(sigma->0) = -383.53088561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2714219E-01 (-0.1627182E-01) number of electron 184.0000017 magnetization augmentation part 6.1582298 magnetization Broyden mixing: rms(total) = 0.95525E-01 rms(broyden)= 0.95320E-01 rms(prec ) = 0.11177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 2.2725 1.3228 0.9951 0.9951 0.4512 0.4512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20467.76266482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20283561 PAW double counting = 18976.81894850 -18832.49406511 entropy T*S EENTRO = 0.05621915 eigenvalues EBANDS = -2214.03275307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48809162 eV energy without entropy = -383.54431077 energy(sigma->0) = -383.50683134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1784399E-01 (-0.9107023E-02) number of electron 184.0000017 magnetization augmentation part 6.1551867 magnetization Broyden mixing: rms(total) = 0.55280E-01 rms(broyden)= 0.55039E-01 rms(prec ) = 0.70802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 2.0968 2.0968 1.1246 1.1246 0.8629 0.3754 0.3754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20473.06355235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31053542 PAW double counting = 18981.70013616 -18837.36114404 entropy T*S EENTRO = 0.04996434 eigenvalues EBANDS = -2208.82957527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47024763 eV energy without entropy = -383.52021197 energy(sigma->0) = -383.48690241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2029065E-01 (-0.2031971E-02) number of electron 184.0000017 magnetization augmentation part 6.1547886 magnetization Broyden mixing: rms(total) = 0.50828E-01 rms(broyden)= 0.50741E-01 rms(prec ) = 0.62681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 2.1833 2.1833 1.0862 1.0862 0.7011 0.7011 0.4463 0.3442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20493.30258928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64444003 PAW double counting = 18969.30780971 -18824.90520450 entropy T*S EENTRO = 0.04810548 eigenvalues EBANDS = -2188.96590653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44995698 eV energy without entropy = -383.49806246 energy(sigma->0) = -383.46599214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2282637E-02 (-0.1160376E-02) number of electron 184.0000017 magnetization augmentation part 6.1538783 magnetization Broyden mixing: rms(total) = 0.38906E-01 rms(broyden)= 0.38735E-01 rms(prec ) = 0.50614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 2.5706 2.5706 1.1166 1.1166 0.9455 0.6500 0.6500 0.3421 0.3421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20498.77944201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72879832 PAW double counting = 18963.28072081 -18818.87033374 entropy T*S EENTRO = 0.05141324 eigenvalues EBANDS = -2183.58221907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44767434 eV energy without entropy = -383.49908758 energy(sigma->0) = -383.46481209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5219825E-02 (-0.2121337E-02) number of electron 184.0000017 magnetization augmentation part 6.1519867 magnetization Broyden mixing: rms(total) = 0.26063E-01 rms(broyden)= 0.25942E-01 rms(prec ) = 0.34034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 2.9094 2.5616 1.1407 1.1407 1.0213 1.0213 0.6299 0.6299 0.3340 0.3340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20515.20506503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97739830 PAW double counting = 18948.05328740 -18803.61008960 entropy T*S EENTRO = 0.04964045 eigenvalues EBANDS = -2167.43101414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44245451 eV energy without entropy = -383.49209496 energy(sigma->0) = -383.45900133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5906806E-02 (-0.9510637E-03) number of electron 184.0000017 magnetization augmentation part 6.1482864 magnetization Broyden mixing: rms(total) = 0.25431E-01 rms(broyden)= 0.25322E-01 rms(prec ) = 0.30976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 3.3628 2.5006 1.2753 1.2753 0.9466 0.9466 0.9081 0.5792 0.5792 0.3315 0.3315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20525.49106534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10938884 PAW double counting = 18938.65013134 -18794.20132699 entropy T*S EENTRO = 0.04964406 eigenvalues EBANDS = -2157.28852134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44836132 eV energy without entropy = -383.49800538 energy(sigma->0) = -383.46490934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7185942E-02 (-0.4957587E-03) number of electron 184.0000017 magnetization augmentation part 6.1489320 magnetization Broyden mixing: rms(total) = 0.11155E-01 rms(broyden)= 0.11078E-01 rms(prec ) = 0.15586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 4.0021 2.4874 1.6229 1.1804 1.1804 0.9229 0.8836 0.8836 0.5877 0.5877 0.3312 0.3312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20533.17980516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16267300 PAW double counting = 18920.85557780 -18776.39669233 entropy T*S EENTRO = 0.04924309 eigenvalues EBANDS = -2149.66993177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45554726 eV energy without entropy = -383.50479035 energy(sigma->0) = -383.47196162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1070152E-01 (-0.3368067E-03) number of electron 184.0000017 magnetization augmentation part 6.1490627 magnetization Broyden mixing: rms(total) = 0.10871E-01 rms(broyden)= 0.10839E-01 rms(prec ) = 0.13066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3422 4.8452 2.5115 2.1459 1.2524 1.1025 1.1025 0.9911 0.8329 0.8329 0.5846 0.5846 0.3311 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20541.33964583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21366525 PAW double counting = 18906.09607522 -18761.63189399 entropy T*S EENTRO = 0.05011667 eigenvalues EBANDS = -2141.57795421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46624878 eV energy without entropy = -383.51636545 energy(sigma->0) = -383.48295434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.9356142E-02 (-0.1419069E-03) number of electron 184.0000017 magnetization augmentation part 6.1489540 magnetization Broyden mixing: rms(total) = 0.58556E-02 rms(broyden)= 0.58500E-02 rms(prec ) = 0.71758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 5.3759 2.4746 2.4746 1.2071 1.2071 1.0111 1.0111 0.8386 0.8386 0.8412 0.5871 0.5871 0.3311 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20545.63353661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22761911 PAW double counting = 18903.64380430 -18759.17872027 entropy T*S EENTRO = 0.04958021 eigenvalues EBANDS = -2137.30773977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47560492 eV energy without entropy = -383.52518513 energy(sigma->0) = -383.49213166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5414197E-02 (-0.4181369E-04) number of electron 184.0000017 magnetization augmentation part 6.1488612 magnetization Broyden mixing: rms(total) = 0.38256E-02 rms(broyden)= 0.38108E-02 rms(prec ) = 0.48892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 5.8413 2.7663 2.4041 1.3507 1.3507 1.1214 1.0706 1.0706 0.8954 0.8954 0.7691 0.5868 0.5868 0.3311 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20547.06630111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22908843 PAW double counting = 18908.05482339 -18763.59049764 entropy T*S EENTRO = 0.04945801 eigenvalues EBANDS = -2135.88097831 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48101912 eV energy without entropy = -383.53047713 energy(sigma->0) = -383.49750512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7164651E-02 (-0.3776783E-04) number of electron 184.0000017 magnetization augmentation part 6.1485339 magnetization Broyden mixing: rms(total) = 0.38243E-02 rms(broyden)= 0.38168E-02 rms(prec ) = 0.45968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4805 6.5644 3.1438 2.3823 1.8767 1.2438 1.2438 0.9573 0.9573 0.9462 0.9462 0.7948 0.7948 0.5876 0.5876 0.3311 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20548.32656958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22179768 PAW double counting = 18914.45445670 -18769.99035503 entropy T*S EENTRO = 0.04977689 eigenvalues EBANDS = -2134.62067855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48818377 eV energy without entropy = -383.53796066 energy(sigma->0) = -383.50477607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3876238E-02 (-0.1826311E-04) number of electron 184.0000017 magnetization augmentation part 6.1484062 magnetization Broyden mixing: rms(total) = 0.15239E-02 rms(broyden)= 0.15112E-02 rms(prec ) = 0.20123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 7.1292 3.4412 2.2416 2.2416 1.2176 1.2176 1.0299 1.0299 0.9341 0.9341 0.9647 0.8283 0.8283 0.5876 0.5876 0.3311 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20548.96821858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21594459 PAW double counting = 18917.20903512 -18772.74462938 entropy T*S EENTRO = 0.04948757 eigenvalues EBANDS = -2133.97706745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49206001 eV energy without entropy = -383.54154758 energy(sigma->0) = -383.50855587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2411792E-02 (-0.1082570E-04) number of electron 184.0000017 magnetization augmentation part 6.1485077 magnetization Broyden mixing: rms(total) = 0.93221E-03 rms(broyden)= 0.93093E-03 rms(prec ) = 0.12775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5559 7.4309 3.8003 2.3580 2.3580 1.3074 1.3074 1.0835 1.0835 1.0461 1.0461 0.8582 0.8582 0.8157 0.8157 0.5876 0.5876 0.3311 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20549.22887167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21056086 PAW double counting = 18917.20987792 -18772.74500377 entropy T*S EENTRO = 0.04954708 eigenvalues EBANDS = -2133.71397033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49447180 eV energy without entropy = -383.54401888 energy(sigma->0) = -383.51098750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1677563E-02 (-0.7299453E-05) number of electron 184.0000017 magnetization augmentation part 6.1484634 magnetization Broyden mixing: rms(total) = 0.10384E-02 rms(broyden)= 0.10368E-02 rms(prec ) = 0.12244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6137 7.8357 4.3230 2.5395 2.5395 1.4703 1.4703 1.0918 1.0918 1.0701 1.0701 0.8778 0.8778 0.9355 0.8145 0.8145 0.5875 0.5875 0.3311 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20549.38933162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20875028 PAW double counting = 18917.35838026 -18772.89367412 entropy T*S EENTRO = 0.04950839 eigenvalues EBANDS = -2133.55317067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49614937 eV energy without entropy = -383.54565776 energy(sigma->0) = -383.51265216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8960540E-03 (-0.3686756E-05) number of electron 184.0000017 magnetization augmentation part 6.1484394 magnetization Broyden mixing: rms(total) = 0.54667E-03 rms(broyden)= 0.54201E-03 rms(prec ) = 0.67005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6581 8.2259 4.9998 2.6374 2.6374 1.7522 1.3875 1.1220 1.1220 1.0812 1.0812 0.8854 0.8854 0.9268 0.9268 0.8270 0.8270 0.5875 0.5875 0.3311 0.3311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20549.47395934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20739739 PAW double counting = 18916.79170057 -18772.32703802 entropy T*S EENTRO = 0.04955976 eigenvalues EBANDS = -2133.46809389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49704542 eV energy without entropy = -383.54660518 energy(sigma->0) = -383.51356534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3748156E-03 (-0.1269209E-05) number of electron 184.0000017 magnetization augmentation part 6.1484132 magnetization Broyden mixing: rms(total) = 0.26976E-03 rms(broyden)= 0.26940E-03 rms(prec ) = 0.35102E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6735 8.4042 5.2364 2.8677 2.5243 2.0009 1.2927 1.2927 1.1230 1.1230 1.1516 1.1516 0.3311 0.3311 0.5875 0.5875 0.8925 0.8925 0.8521 0.8521 0.8249 0.8249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20549.51021967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20715114 PAW double counting = 18916.59965476 -18772.13509807 entropy T*S EENTRO = 0.04953937 eigenvalues EBANDS = -2133.43183589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49742023 eV energy without entropy = -383.54695960 energy(sigma->0) = -383.51393336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1596724E-03 (-0.4700374E-06) number of electron 184.0000017 magnetization augmentation part 6.1484183 magnetization Broyden mixing: rms(total) = 0.20134E-03 rms(broyden)= 0.20081E-03 rms(prec ) = 0.25821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7036 8.4899 5.5637 3.0161 2.5997 2.0032 1.5582 1.5582 1.2260 1.2260 1.0593 1.0593 0.3311 0.3311 0.5875 0.5875 0.8919 0.8919 0.9648 0.9648 0.8542 0.8542 0.8598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20549.52943193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20714128 PAW double counting = 18916.36385603 -18771.89924594 entropy T*S EENTRO = 0.04954031 eigenvalues EBANDS = -2133.41282778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49757991 eV energy without entropy = -383.54712022 energy(sigma->0) = -383.51409334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1231674E-03 (-0.4324850E-06) number of electron 184.0000017 magnetization augmentation part 6.1484405 magnetization Broyden mixing: rms(total) = 0.21387E-03 rms(broyden)= 0.21345E-03 rms(prec ) = 0.24175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7242 8.6105 5.8717 3.4424 2.5102 2.3533 1.6773 1.2133 1.2133 1.2787 1.2787 1.0998 1.0998 0.3311 0.3311 0.5875 0.5875 0.8939 0.8939 0.8985 0.8985 0.9077 0.8389 0.8389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20549.53824999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20685569 PAW double counting = 18916.23268570 -18771.76800303 entropy T*S EENTRO = 0.04952635 eigenvalues EBANDS = -2133.40390591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49770307 eV energy without entropy = -383.54722942 energy(sigma->0) = -383.51421186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4244631E-04 (-0.1773323E-06) number of electron 184.0000017 magnetization augmentation part 6.1484348 magnetization Broyden mixing: rms(total) = 0.11586E-03 rms(broyden)= 0.11575E-03 rms(prec ) = 0.13519E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7512 8.6698 6.1440 3.8273 2.5412 2.3944 1.5030 1.5030 1.4252 1.4252 1.3662 0.3311 0.3311 0.5875 0.5875 1.0491 1.0491 1.0656 1.0656 0.8912 0.8912 0.8471 0.8471 0.8730 0.8126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20549.55171501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20707849 PAW double counting = 18916.30135052 -18771.83670538 entropy T*S EENTRO = 0.04953194 eigenvalues EBANDS = -2133.39067420 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49774552 eV energy without entropy = -383.54727746 energy(sigma->0) = -383.51425617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2629691E-04 (-0.1788686E-06) number of electron 184.0000017 magnetization augmentation part 6.1484103 magnetization Broyden mixing: rms(total) = 0.13948E-03 rms(broyden)= 0.13925E-03 rms(prec ) = 0.15020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7530 8.7017 6.4716 4.0833 2.6416 2.4558 1.6306 1.6306 1.2678 1.2678 1.2962 1.2962 0.3311 0.3311 0.5875 0.5875 1.0374 1.0374 0.8902 0.8902 0.8804 0.8804 0.9488 0.9488 0.8658 0.8658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20549.56206391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20723193 PAW double counting = 18916.31023673 -18771.84563032 entropy T*S EENTRO = 0.04953894 eigenvalues EBANDS = -2133.38047331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49777182 eV energy without entropy = -383.54731076 energy(sigma->0) = -383.51428480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9814477E-05 (-0.5155771E-07) number of electron 184.0000017 magnetization augmentation part 6.1484103 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14192.48168252 -Hartree energ DENC = -20549.56195479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20709390 PAW double counting = 18916.29047523 -18771.82583358 entropy T*S EENTRO = 0.04953876 eigenvalues EBANDS = -2133.38048926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49778163 eV energy without entropy = -383.54732039 energy(sigma->0) = -383.51429455 -------------------------------------------------------------------------------------------------------- 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 -57.5807 2 -57.4185 3 -57.9654 4 -57.6512 5 -57.5700 6 -58.0324 7 -93.0615 8 -93.5189 9 -93.0569 10 -92.7916 11 -92.7715 12 -93.1801 13 -93.5822 14 -93.1306 15 -92.8329 16 -92.8078 17 -79.3637 18 -79.7119 19 -80.4296 20 -80.2404 21 -79.5214 22 -79.8031 23 -80.5056 24 -80.3007 25 -71.9799 26 -72.2255 27 -72.2477 28 -71.9410 29 -72.1580 30 -72.3295 31 -41.6997 32 -41.6034 33 -43.4089 34 -41.2154 35 -41.1701 36 -41.2773 37 -41.7639 38 -41.7974 39 -41.7310 40 -44.7525 41 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0.341E-06 -.510E-05 0.374E+02 -.280E+01 -.277E+02 -.397E+02 0.482E+01 0.280E+02 0.231E+01 -.202E+01 -.214E+00 -.479E-04 0.182E-04 -.375E-04 0.185E+02 0.570E+02 -.251E+02 -.196E+02 -.599E+02 0.255E+02 0.109E+01 0.287E+01 -.409E+00 -.178E-04 -.257E-04 -.613E-04 -.279E+02 -.583E+02 -.550E+02 0.292E+02 0.654E+02 0.568E+02 -.130E+01 -.696E+01 -.168E+01 0.221E-04 0.129E-03 0.818E-05 -.758E+02 0.576E+02 -.449E+02 0.817E+02 -.619E+02 0.464E+02 -.575E+01 0.423E+01 -.150E+01 0.104E-03 -.667E-04 -.186E-04 -.702E+02 0.117E+02 0.647E+02 0.753E+02 -.101E+02 -.694E+02 -.514E+01 -.152E+01 0.476E+01 -.800E-05 0.288E-04 0.311E-04 -.350E+02 0.831E+02 -.329E+02 0.369E+02 -.883E+02 0.371E+02 -.194E+01 0.536E+01 -.427E+01 -.828E-05 0.536E-04 -.403E-05 ----------------------------------------------------------------------------------------------- 0.397E+02 -.590E+02 -.326E+02 0.313E-12 0.384E-12 0.277E-12 -.396E+02 0.590E+02 0.326E+02 0.525E-03 -.396E-03 -.172E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23175 10.56454 4.71063 0.006144 0.001859 -0.008546 7.78883 7.96050 3.97941 0.007550 -0.004715 0.004831 3.88349 9.14048 3.22928 0.005924 0.001263 0.001996 19.57741 12.75328 7.47899 0.005391 0.018138 0.001063 16.68473 11.59822 7.50553 -0.006171 0.023168 -0.007714 18.07720 15.49441 7.47712 -0.003736 0.000251 -0.004319 7.84921 9.82397 4.08365 -0.032310 -0.011199 -0.024542 4.83129 10.73396 3.49578 -0.006257 0.003944 0.000792 10.59364 10.80931 5.22594 -0.031238 0.008061 0.000891 13.26448 9.51771 5.23181 0.009609 -0.013898 -0.018754 11.02320 8.46689 7.09154 0.008253 -0.027744 -0.005188 18.39363 11.47726 6.76240 0.019706 -0.036508 0.027303 19.50532 14.48614 6.80595 0.008159 -0.014238 0.002250 19.29971 8.42311 6.70648 0.030193 0.027119 0.072957 17.35310 6.39311 5.64925 -0.020148 0.100408 0.095423 17.19484 7.31037 8.57009 0.179102 0.083448 0.268811 8.22489 10.48233 2.61421 0.007221 -0.014243 -0.001856 9.04835 10.22991 5.14594 0.055399 0.021023 0.020041 5.56585 11.25099 2.08150 0.000294 0.001071 0.000122 3.77161 11.95674 3.90191 -0.000039 -0.001240 0.004062 18.31586 11.64262 5.11784 -0.010323 0.006555 -0.001995 18.98592 9.98164 7.12541 -0.001268 0.024981 -0.016930 19.38133 14.26837 5.14858 0.006783 0.012104 -0.005126 20.93320 15.31365 7.04177 0.003440 -0.006117 -0.013996 11.63457 9.55041 5.85047 0.000960 0.014739 -0.014082 10.14872 9.22163 8.37226 0.008515 0.018416 0.024183 13.91716 11.11500 5.31909 -0.009775 -0.007109 -0.020496 17.94070 7.38077 6.98235 -0.033835 -0.076666 -0.164714 18.26029 7.68927 9.88098 -0.383406 -0.086458 -0.257403 18.39993 5.14162 5.08906 0.097040 -0.110292 0.006949 5.88274 9.99273 5.58756 0.001064 0.001160 0.004424 6.46713 11.58170 5.07205 0.000177 -0.002818 -0.002240 7.46108 10.88945 2.15420 -0.005463 -0.002664 -0.001860 7.63410 7.49985 4.96659 -0.004715 -0.002079 0.000506 8.74058 7.57996 3.57780 -0.006949 -0.003123 0.002069 6.98586 7.61986 3.30827 -0.004885 -0.002641 -0.001383 3.08828 9.26521 2.47849 -0.001744 0.002669 -0.003642 3.41697 8.78643 4.16221 -0.002470 0.002439 -0.001985 4.55516 8.34362 2.87547 -0.005378 -0.000898 -0.000804 5.00994 11.71329 1.43446 -0.002563 0.002583 -0.001077 2.91927 11.70906 4.29118 0.005035 -0.002964 -0.001290 11.08539 11.21001 3.87810 0.002084 0.001300 0.004333 10.55859 11.98688 6.14209 -0.002414 -0.012043 -0.003444 13.98832 8.47194 6.02289 -0.003933 0.010321 -0.012444 13.32969 9.16849 3.78020 -0.011975 -0.008030 0.011759 10.07989 7.48354 6.48630 -0.000861 -0.000407 -0.000292 12.20805 7.78112 7.67938 -0.005328 0.003084 -0.000860 9.20073 9.55189 8.20706 -0.010806 -0.001659 -0.004696 10.62851 9.83148 9.03146 -0.011566 -0.010913 -0.012641 14.61316 11.40973 4.63673 -0.006637 -0.007394 0.000433 14.08842 11.55781 6.21896 -0.020321 0.009589 -0.012362 19.45183 12.78273 8.57504 0.007746 0.002766 -0.001104 20.59934 12.37899 7.29204 0.016352 0.004278 0.000117 18.68998 12.48692 4.78807 -0.003150 -0.001758 0.001400 16.68543 11.40254 8.58752 0.018002 0.003751 0.021953 16.03043 10.85415 7.02737 0.005510 -0.011038 0.019445 16.24702 12.59546 7.33668 0.008906 -0.023138 0.008703 18.05388 16.50273 7.03605 0.000051 0.007065 -0.001590 18.13835 15.60519 8.57126 0.005252 0.001417 -0.001612 17.11473 15.01154 7.24985 0.002364 -0.000015 -0.000572 19.61664 15.01789 4.57872 0.000025 -0.009154 0.005029 20.94276 16.01398 7.71083 0.002027 0.022747 0.019304 19.64510 8.32233 5.25669 -0.000288 -0.005697 -0.024049 20.47587 8.01602 7.52980 -0.006672 0.001269 -0.013793 16.09899 5.75647 6.14413 0.001747 0.002915 0.002806 17.10721 7.25236 4.45797 -0.000829 0.009535 -0.004574 16.08203 8.29909 8.67183 -0.020832 -0.002120 -0.001261 16.68483 5.92244 8.75257 -0.013638 -0.027984 -0.004126 18.45129 8.65904 10.10348 0.043631 0.141224 0.038886 19.06485 7.10754 10.07738 0.179943 -0.105021 0.045396 19.14000 5.36259 4.42554 -0.033221 -0.003667 0.017204 18.68770 4.38379 5.70764 -0.034450 0.060990 -0.056081 ----------------------------------------------------------------------------------- total drift: 0.015791 -0.037751 0.018761 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4977816325 eV energy without entropy= -383.5473203915 energy(sigma->0) = -383.51429455 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.193 4 0.672 1.494 0.013 2.178 5 0.673 1.506 0.017 2.196 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.317 1.948 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.335 1.962 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.235 1.895 16 0.679 0.978 0.235 1.892 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 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.195 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 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 0.162 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 0.153 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 0.153 69 0.162 0.004 0.000 0.166 70 0.163 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 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): 708.418 User time (sec): 639.760 System time (sec): 68.658 Elapsed time (sec): 711.018 Maximum memory used (kb): 1295284. Average memory used (kb): N/A Minor page faults: 370609 Major page faults: 0 Voluntary context switches: 12527