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 09:23:10 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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.456 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.556 0.581 0.502- 55 1.10 56 1.10 57 1.11 12 1.86 6 0.600 0.776 0.493- 58 1.10 60 1.10 59 1.10 13 1.88 7 0.265 0.490 0.277- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.444 0.474 0.350- 44 1.49 45 1.49 27 1.73 25 1.74 11 0.370 0.423 0.478- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.612 0.575 0.448- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.647 0.725 0.448- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.575 0.321 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.77 17 0.277 0.522 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.65 7 1.65 19 0.188 0.562 0.144- 40 0.97 8 1.68 20 0.129 0.597 0.266- 41 0.97 8 1.67 21 0.606 0.583 0.339- 54 0.98 12 1.66 22 0.631 0.500 0.471- 12 1.64 14 1.65 23 0.644 0.714 0.338- 61 0.97 13 1.68 24 0.695 0.768 0.464- 62 0.97 13 1.67 25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.75 26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73 28 0.595 0.370 0.460- 14 1.74 15 1.75 16 1.77 29 0.605 0.385 0.654- 70 1.02 69 1.02 16 1.72 30 0.610 0.258 0.334- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.219 0.579 0.342- 1 1.10 33 0.252 0.544 0.148- 17 0.98 34 0.257 0.374 0.336- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.585 0.101- 19 0.97 41 0.100 0.584 0.292- 20 0.97 42 0.372 0.560 0.264- 9 1.49 43 0.355 0.599 0.415- 9 1.49 44 0.469 0.425 0.404- 10 1.49 45 0.446 0.454 0.255- 10 1.49 46 0.339 0.373 0.437- 11 1.49 47 0.410 0.388 0.517- 11 1.49 48 0.310 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.568 0.312- 27 1.02 51 0.466 0.579 0.411- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.685 0.621 0.481- 4 1.10 54 0.619 0.624 0.315- 21 0.98 55 0.556 0.573 0.574- 5 1.10 56 0.537 0.540 0.471- 5 1.10 57 0.540 0.629 0.487- 5 1.11 58 0.599 0.826 0.464- 6 1.10 59 0.602 0.781 0.566- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.751 0.300- 23 0.97 62 0.695 0.802 0.509- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.289 0.404- 15 1.49 66 0.567 0.363 0.292- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.49 69 0.612 0.434 0.668- 29 1.02 70 0.633 0.356 0.667- 29 1.02 71 0.635 0.269 0.289- 30 1.02 72 0.619 0.220 0.375- 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) 0.210821040 0.527725350 0.318500110 0.262576850 0.397133610 0.270589340 0.132488700 0.456474390 0.220328490 0.651137300 0.638985180 0.493607970 0.556047720 0.580652690 0.502088990 0.599578300 0.775502960 0.493032880 0.264565250 0.490294480 0.276888020 0.164119380 0.536057440 0.237832560 0.355796700 0.540208770 0.353285400 0.443686600 0.474477180 0.350289910 0.370318210 0.422609840 0.477638950 0.611696990 0.575002280 0.448263820 0.647499430 0.725336420 0.448413590 0.640662580 0.421730930 0.442809040 0.575442900 0.320724880 0.371736850 0.570313710 0.365934870 0.567093540 0.276783210 0.521668210 0.177922530 0.304350630 0.511605210 0.347617490 0.188384930 0.562300340 0.143510210 0.128751120 0.596793000 0.266090640 0.605909240 0.583432160 0.338943310 0.631198620 0.500054050 0.470574990 0.643784660 0.713801560 0.337950260 0.694744340 0.767553190 0.463964090 0.390103370 0.476715910 0.394565850 0.341074560 0.460258950 0.563247210 0.462387300 0.556328570 0.350955640 0.594958340 0.369961020 0.460338310 0.605487070 0.384923740 0.653864040 0.610221900 0.257828920 0.334001440 0.199199570 0.499292640 0.377026570 0.218882040 0.578531830 0.342396290 0.251693020 0.543700210 0.148005830 0.257276990 0.373826150 0.336165470 0.294264870 0.377891240 0.243829020 0.235832080 0.380380400 0.225618160 0.106019320 0.463001930 0.170251550 0.116845780 0.439099960 0.282557710 0.154653840 0.416339950 0.196812340 0.169730490 0.585440570 0.100576930 0.100317640 0.583955720 0.291567330 0.372341040 0.560240720 0.263880320 0.354873410 0.598833160 0.414783800 0.469206500 0.424913860 0.404486860 0.446204290 0.454334440 0.254519510 0.338957600 0.373242060 0.437498380 0.410025260 0.388462980 0.516568680 0.309515340 0.476770580 0.551862730 0.356895880 0.491136630 0.606963230 0.489141770 0.567934670 0.312116360 0.466061910 0.578679390 0.411354970 0.646245550 0.640062830 0.566561850 0.685406250 0.621194120 0.481498030 0.619332180 0.624230280 0.314782760 0.555940030 0.573209220 0.574412060 0.536513500 0.540475130 0.471324780 0.539761650 0.628964370 0.486981840 0.598785040 0.825940820 0.463814520 0.601712720 0.781090890 0.566010400 0.567359460 0.751570190 0.478295730 0.650991910 0.751437370 0.299741680 0.695085000 0.801866740 0.509480990 0.651948160 0.416827150 0.345863390 0.679765820 0.401122330 0.497652620 0.533619420 0.288720370 0.404474690 0.567169970 0.363456960 0.292007750 0.532880800 0.414834950 0.574008930 0.553490300 0.296262870 0.578412940 0.612007850 0.433774080 0.668378190 0.632683870 0.356050330 0.667260510 0.634700000 0.268616030 0.289483240 0.619448750 0.219510650 0.374573760 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) 0.21082104 0.52772535 0.31850011 0.26257685 0.39713361 0.27058934 0.13248870 0.45647439 0.22032849 0.65113730 0.63898518 0.49360797 0.55604772 0.58065269 0.50208899 0.59957830 0.77550296 0.49303288 0.26456525 0.49029448 0.27688802 0.16411938 0.53605744 0.23783256 0.35579670 0.54020877 0.35328540 0.44368660 0.47447718 0.35028991 0.37031821 0.42260984 0.47763895 0.61169699 0.57500228 0.44826382 0.64749943 0.72533642 0.44841359 0.64066258 0.42173093 0.44280904 0.57544290 0.32072488 0.37173685 0.57031371 0.36593487 0.56709354 0.27678321 0.52166821 0.17792253 0.30435063 0.51160521 0.34761749 0.18838493 0.56230034 0.14351021 0.12875112 0.59679300 0.26609064 0.60590924 0.58343216 0.33894331 0.63119862 0.50005405 0.47057499 0.64378466 0.71380156 0.33795026 0.69474434 0.76755319 0.46396409 0.39010337 0.47671591 0.39456585 0.34107456 0.46025895 0.56324721 0.46238730 0.55632857 0.35095564 0.59495834 0.36996102 0.46033831 0.60548707 0.38492374 0.65386404 0.61022190 0.25782892 0.33400144 0.19919957 0.49929264 0.37702657 0.21888204 0.57853183 0.34239629 0.25169302 0.54370021 0.14800583 0.25727699 0.37382615 0.33616547 0.29426487 0.37789124 0.24382902 0.23583208 0.38038040 0.22561816 0.10601932 0.46300193 0.17025155 0.11684578 0.43909996 0.28255771 0.15465384 0.41633995 0.19681234 0.16973049 0.58544057 0.10057693 0.10031764 0.58395572 0.29156733 0.37234104 0.56024072 0.26388032 0.35487341 0.59883316 0.41478380 0.46920650 0.42491386 0.40448686 0.44620429 0.45433444 0.25451951 0.33895760 0.37324206 0.43749838 0.41002526 0.38846298 0.51656868 0.30951534 0.47677058 0.55186273 0.35689588 0.49113663 0.60696323 0.48914177 0.56793467 0.31211636 0.46606191 0.57867939 0.41135497 0.64624555 0.64006283 0.56656185 0.68540625 0.62119412 0.48149803 0.61933218 0.62423028 0.31478276 0.55594003 0.57320922 0.57441206 0.53651350 0.54047513 0.47132478 0.53976165 0.62896437 0.48698184 0.59878504 0.82594082 0.46381452 0.60171272 0.78109089 0.56601040 0.56735946 0.75157019 0.47829573 0.65099191 0.75143737 0.29974168 0.69508500 0.80186674 0.50948099 0.65194816 0.41682715 0.34586339 0.67976582 0.40112233 0.49765262 0.53361942 0.28872037 0.40447469 0.56716997 0.36345696 0.29200775 0.53288080 0.41483495 0.57400893 0.55349030 0.29626287 0.57841294 0.61200785 0.43377408 0.66837819 0.63268387 0.35605033 0.66726051 0.63470000 0.26861603 0.28948324 0.61944875 0.21951065 0.37457376 position of ions in cartesian coordinates (Angst): 6.32463120 10.55450700 4.77750165 7.87730550 7.94267220 4.05884010 3.97466100 9.12948780 3.30492735 19.53411900 12.77970360 7.40411955 16.68143160 11.61305380 7.53133485 17.98734900 15.51005920 7.39549320 7.93695750 9.80588960 4.15332030 4.92358140 10.72114880 3.56748840 10.67390100 10.80417540 5.29928100 13.31059800 9.48954360 5.25434865 11.10954630 8.45219680 7.16458425 18.35090970 11.50004560 6.72395730 19.42498290 14.50672840 6.72620385 19.21987740 8.43461860 6.64213560 17.26328700 6.41449760 5.57605275 17.10941130 7.31869740 8.50640310 8.30349630 10.43336420 2.66883795 9.13051890 10.23210420 5.21426235 5.65154790 11.24600680 2.15265315 3.86253360 11.93586000 3.99135960 18.17727720 11.66864320 5.08414965 18.93595860 10.00108100 7.05862485 19.31353980 14.27603120 5.06925390 20.84233020 15.35106380 6.95946135 11.70310110 9.53431820 5.91848775 10.23223680 9.20517900 8.44870815 13.87161900 11.12657140 5.26433460 17.84875020 7.39922040 6.90507465 18.16461210 7.69847480 9.80796060 18.30665700 5.15657840 5.01002160 5.97598710 9.98585280 5.65539855 6.56646120 11.57063660 5.13594435 7.55079060 10.87400420 2.22008745 7.71830970 7.47652300 5.04248205 8.82794610 7.55782480 3.65743530 7.07496240 7.60760800 3.38427240 3.18057960 9.26003860 2.55377325 3.50537340 8.78199920 4.23836565 4.63961520 8.32679900 2.95218510 5.09191470 11.70881140 1.50865395 3.00952920 11.67911440 4.37350995 11.17023120 11.20481440 3.95820480 10.64620230 11.97666320 6.22175700 14.07619500 8.49827720 6.06730290 13.38612870 9.08668880 3.81779265 10.16872800 7.46484120 6.56247570 12.30075780 7.76925960 7.74853020 9.28546020 9.53541160 8.27794095 10.70687640 9.82273260 9.10444845 14.67425310 11.35869340 4.68174540 13.98185730 11.57358780 6.17032455 19.38736650 12.80125660 8.49842775 20.56218750 12.42388240 7.22247045 18.57996540 12.48460560 4.72174140 16.67820090 11.46418440 8.61618090 16.09540500 10.80950260 7.06987170 16.19284950 12.57928740 7.30472760 17.96355120 16.51881640 6.95721780 18.05138160 15.62181780 8.49015600 17.02078380 15.03140380 7.17443595 19.52975730 15.02874740 4.49612520 20.85255000 16.03733480 7.64221485 19.55844480 8.33654300 5.18795085 20.39297460 8.02244660 7.46478930 16.00858260 5.77440740 6.06712035 17.01509910 7.26913920 4.38011625 15.98642400 8.29669900 8.61013395 16.60470900 5.92525740 8.67619410 18.36023550 8.67548160 10.02567285 18.98051610 7.12100660 10.00890765 19.04100000 5.37232060 4.34224860 18.58346250 4.39021300 5.61860640 -------------------------------------------------------------------------------------------------------- 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 563030. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. 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 2397 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449116E+04 (-0.4420865E+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 = 14391.34873441 -Hartree energ DENC = -19908.45508421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93619144 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01238104 eigenvalues EBANDS = -1103.57610325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.11607161 eV energy without entropy = 1449.10369057 energy(sigma->0) = 1449.11194459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221209E+04 (-0.1145080E+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 = 14391.34873441 -Hartree energ DENC = -19908.45508421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93619144 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04474882 eigenvalues EBANDS = -2324.81705983 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.90748282 eV energy without entropy = 227.86273400 energy(sigma->0) = 227.89256655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5929976E+03 (-0.5896594E+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 = 14391.34873441 -Hartree energ DENC = -19908.45508421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93619144 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03475347 eigenvalues EBANDS = -2917.80461788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.09007059 eV energy without entropy = -365.12482405 energy(sigma->0) = -365.10165507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6836658E+02 (-0.6813741E+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 = 14391.34873441 -Hartree energ DENC = -19908.45508421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93619144 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03841697 eigenvalues EBANDS = -2986.17485855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.45664775 eV energy without entropy = -433.49506472 energy(sigma->0) = -433.46945341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1531949E+01 (-0.1529158E+01) number of electron 184.0000032 magnetization augmentation part 8.2861750 magnetization Broyden mixing: rms(total) = 0.42662E+01 rms(broyden)= 0.42637E+01 rms(prec ) = 0.44262E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -19908.45508421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93619144 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03884128 eigenvalues EBANDS = -2987.70723170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98859660 eV energy without entropy = -435.02743788 energy(sigma->0) = -435.00154369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4595417E+02 (-0.1486351E+02) number of electron 184.0000028 magnetization augmentation part 6.3857760 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21193E+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 = 14391.34873441 -Hartree energ DENC = -20337.29483830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24641224 PAW double counting = 10135.33881336 -9989.85353831 entropy T*S EENTRO = 0.04132585 eigenvalues EBANDS = -2533.10303919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.03442434 eV energy without entropy = -389.07575018 energy(sigma->0) = -389.04819962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468499E+01 (-0.1322906E+01) number of electron 184.0000027 magnetization augmentation part 6.0981350 magnetization Broyden mixing: rms(total) = 0.10390E+01 rms(broyden)= 0.10388E+01 rms(prec ) = 0.10640E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 1.2898 1.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20479.81694046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43747564 PAW double counting = 15034.47846446 -14889.71065829 entropy T*S EENTRO = 0.01700918 eigenvalues EBANDS = -2394.56171563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56592511 eV energy without entropy = -385.58293428 energy(sigma->0) = -385.57159483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1489052E+01 (-0.1798480E+00) number of electron 184.0000026 magnetization augmentation part 6.1906962 magnetization Broyden mixing: rms(total) = 0.42503E+00 rms(broyden)= 0.42499E+00 rms(prec ) = 0.44411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4778 2.2861 1.0737 1.0737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20553.83384652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.46066858 PAW double counting = 17274.81620036 -17130.26429179 entropy T*S EENTRO = 0.04618842 eigenvalues EBANDS = -2322.89223215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.07687309 eV energy without entropy = -384.12306151 energy(sigma->0) = -384.09226923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5401245E+00 (-0.8876129E-01) number of electron 184.0000026 magnetization augmentation part 6.1663310 magnetization Broyden mixing: rms(total) = 0.10496E+00 rms(broyden)= 0.10485E+00 rms(prec ) = 0.12466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3299 2.3108 1.0156 1.0156 0.9776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20637.91802723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.63997338 PAW double counting = 18968.36844256 -18824.11860333 entropy T*S EENTRO = 0.02953822 eigenvalues EBANDS = -2242.12851223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53674862 eV energy without entropy = -383.56628684 energy(sigma->0) = -383.54659469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5384755E-01 (-0.1906708E-01) number of electron 184.0000027 magnetization augmentation part 6.1536428 magnetization Broyden mixing: rms(total) = 0.90353E-01 rms(broyden)= 0.90235E-01 rms(prec ) = 0.10788E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1925 2.3029 1.1719 0.8328 0.8275 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20656.18889989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13197275 PAW double counting = 19032.80022795 -18888.52262860 entropy T*S EENTRO = 0.03898005 eigenvalues EBANDS = -2224.33299333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48290107 eV energy without entropy = -383.52188112 energy(sigma->0) = -383.49589442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2872865E-01 (-0.1090097E-01) number of electron 184.0000026 magnetization augmentation part 6.1526814 magnetization Broyden mixing: rms(total) = 0.69665E-01 rms(broyden)= 0.69553E-01 rms(prec ) = 0.85468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2187 2.1891 1.6290 1.1084 1.1084 0.8461 0.4309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20664.63309562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28256767 PAW double counting = 19035.18893482 -18890.87932504 entropy T*S EENTRO = 0.04433051 eigenvalues EBANDS = -2216.04802477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45417242 eV energy without entropy = -383.49850293 energy(sigma->0) = -383.46894926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1465317E-01 (-0.1663210E-01) number of electron 184.0000025 magnetization augmentation part 6.1518454 magnetization Broyden mixing: rms(total) = 0.96407E-01 rms(broyden)= 0.96232E-01 rms(prec ) = 0.11095E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1369 2.0510 2.0510 1.0767 1.0767 0.6350 0.6350 0.4331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20682.61711153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57003193 PAW double counting = 19015.38704774 -18871.00901629 entropy T*S EENTRO = 0.04459876 eigenvalues EBANDS = -2198.40550987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43951925 eV energy without entropy = -383.48411801 energy(sigma->0) = -383.45438551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1925414E-01 (-0.1741566E-01) number of electron 184.0000026 magnetization augmentation part 6.1521810 magnetization Broyden mixing: rms(total) = 0.45360E-01 rms(broyden)= 0.44964E-01 rms(prec ) = 0.58734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1945 2.4445 2.4445 1.0818 1.0818 0.8360 0.8360 0.4158 0.4158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20689.32641901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.68131129 PAW double counting = 19007.81318097 -18863.42134409 entropy T*S EENTRO = 0.04610907 eigenvalues EBANDS = -2191.80354335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42026511 eV energy without entropy = -383.46637419 energy(sigma->0) = -383.43563481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1035121E-01 (-0.4811336E-02) number of electron 184.0000026 magnetization augmentation part 6.1485663 magnetization Broyden mixing: rms(total) = 0.32717E-01 rms(broyden)= 0.32576E-01 rms(prec ) = 0.42071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2128 2.6477 2.6477 1.1048 1.1048 0.9031 0.8671 0.8671 0.3864 0.3864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20707.76411486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99603057 PAW double counting = 19003.90721945 -18859.48133031 entropy T*S EENTRO = 0.04703180 eigenvalues EBANDS = -2173.70519055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40991390 eV energy without entropy = -383.45694570 energy(sigma->0) = -383.42559117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1042281E-02 (-0.1257141E-02) number of electron 184.0000026 magnetization augmentation part 6.1462317 magnetization Broyden mixing: rms(total) = 0.21012E-01 rms(broyden)= 0.20991E-01 rms(prec ) = 0.28086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 2.9504 2.5910 1.1559 1.1559 0.9328 0.9328 0.9393 0.7196 0.3941 0.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20718.74463810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13735296 PAW double counting = 18990.56047123 -18846.12058018 entropy T*S EENTRO = 0.04909818 eigenvalues EBANDS = -2162.88310027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41095618 eV energy without entropy = -383.46005437 energy(sigma->0) = -383.42732224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6601758E-02 (-0.4801529E-03) number of electron 184.0000026 magnetization augmentation part 6.1464035 magnetization Broyden mixing: rms(total) = 0.16008E-01 rms(broyden)= 0.15975E-01 rms(prec ) = 0.21501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 3.2776 2.6848 1.7340 1.2927 1.0447 1.0447 0.8593 0.8593 0.6042 0.3938 0.3938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20726.84796716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19856799 PAW double counting = 18972.70777940 -18828.25649469 entropy T*S EENTRO = 0.05144468 eigenvalues EBANDS = -2154.86132817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41755794 eV energy without entropy = -383.46900262 energy(sigma->0) = -383.43470617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1562708E-01 (-0.1222729E-02) number of electron 184.0000026 magnetization augmentation part 6.1454954 magnetization Broyden mixing: rms(total) = 0.45986E-01 rms(broyden)= 0.45874E-01 rms(prec ) = 0.49703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2216 3.6612 2.5456 1.7395 1.2535 1.0116 1.0116 0.8838 0.8838 0.5970 0.3947 0.3947 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20737.33791161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26788746 PAW double counting = 18955.68299609 -18811.22763677 entropy T*S EENTRO = 0.04957851 eigenvalues EBANDS = -2144.45853871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43318502 eV energy without entropy = -383.48276353 energy(sigma->0) = -383.44971119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1998597E-02 (-0.3501391E-03) number of electron 184.0000026 magnetization augmentation part 6.1463971 magnetization Broyden mixing: rms(total) = 0.28585E-01 rms(broyden)= 0.28574E-01 rms(prec ) = 0.31000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2186 3.9573 2.5335 2.0177 1.1306 1.1213 1.1213 0.8971 0.8971 0.4726 0.3883 0.3883 0.4583 0.4583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20738.80303206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28406849 PAW double counting = 18955.15070746 -18810.69291981 entropy T*S EENTRO = 0.04973472 eigenvalues EBANDS = -2143.01018522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43118642 eV energy without entropy = -383.48092114 energy(sigma->0) = -383.44776466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4070163E-02 (-0.6438974E-04) number of electron 184.0000026 magnetization augmentation part 6.1458871 magnetization Broyden mixing: rms(total) = 0.26229E-01 rms(broyden)= 0.26228E-01 rms(prec ) = 0.28533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 5.0544 2.5560 2.3909 1.0401 1.0401 1.1246 1.0675 1.0675 0.7346 0.7346 0.7318 0.3928 0.3928 0.3538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20741.02150145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29921764 PAW double counting = 18957.65796703 -18813.20117442 entropy T*S EENTRO = 0.04974087 eigenvalues EBANDS = -2140.80994626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43525658 eV energy without entropy = -383.48499745 energy(sigma->0) = -383.45183687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7484529E-02 (-0.1872357E-03) number of electron 184.0000026 magnetization augmentation part 6.1452809 magnetization Broyden mixing: rms(total) = 0.10897E-01 rms(broyden)= 0.10853E-01 rms(prec ) = 0.12160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 5.2549 2.6023 2.2647 1.2394 1.2394 1.2580 1.0439 1.0439 0.8416 0.8416 0.6289 0.6289 0.3923 0.3923 0.3660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20744.83449246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31683553 PAW double counting = 18962.00207370 -18817.54496622 entropy T*S EENTRO = 0.04979711 eigenvalues EBANDS = -2137.02242877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44274111 eV energy without entropy = -383.49253823 energy(sigma->0) = -383.45934015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5274363E-02 (-0.6430947E-04) number of electron 184.0000026 magnetization augmentation part 6.1454238 magnetization Broyden mixing: rms(total) = 0.64401E-02 rms(broyden)= 0.64132E-02 rms(prec ) = 0.73589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 5.7771 2.6971 2.3656 1.4471 1.4471 1.1753 1.0647 1.0647 0.8861 0.8861 0.6508 0.6508 0.6770 0.3922 0.3922 0.3629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20745.85781540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31291004 PAW double counting = 18961.74593136 -18817.28762230 entropy T*S EENTRO = 0.05036183 eigenvalues EBANDS = -2136.00222101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44801548 eV energy without entropy = -383.49837730 energy(sigma->0) = -383.46480275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5132988E-02 (-0.2363003E-04) number of electron 184.0000026 magnetization augmentation part 6.1451919 magnetization Broyden mixing: rms(total) = 0.36412E-02 rms(broyden)= 0.36336E-02 rms(prec ) = 0.42228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 6.3348 2.8320 2.3904 1.7176 1.4626 1.1246 1.1246 1.1117 1.1117 0.8272 0.8272 0.8143 0.6116 0.6116 0.3922 0.3922 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20747.09447149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31163653 PAW double counting = 18963.86326736 -18819.40496013 entropy T*S EENTRO = 0.05038350 eigenvalues EBANDS = -2134.76944424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45314846 eV energy without entropy = -383.50353196 energy(sigma->0) = -383.46994296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4034973E-02 (-0.2130690E-04) number of electron 184.0000026 magnetization augmentation part 6.1451974 magnetization Broyden mixing: rms(total) = 0.39824E-02 rms(broyden)= 0.39722E-02 rms(prec ) = 0.43793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 6.9868 3.2806 2.3057 1.9972 1.2612 1.2612 1.3039 1.3039 0.9887 0.9887 0.8526 0.7920 0.7920 0.6528 0.6528 0.3923 0.3923 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20747.79425316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30831502 PAW double counting = 18965.70204625 -18821.24336900 entropy T*S EENTRO = 0.05063955 eigenvalues EBANDS = -2134.07100211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45718344 eV energy without entropy = -383.50782299 energy(sigma->0) = -383.47406329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2598362E-02 (-0.1129417E-04) number of electron 184.0000026 magnetization augmentation part 6.1451404 magnetization Broyden mixing: rms(total) = 0.27001E-02 rms(broyden)= 0.27000E-02 rms(prec ) = 0.29874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 7.4358 3.7272 2.3678 2.3678 1.5357 1.5357 1.0451 1.0451 1.1230 1.1230 1.0112 0.7920 0.7920 0.8083 0.6242 0.6242 0.3923 0.3923 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20748.23454569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30392683 PAW double counting = 18965.94143995 -18821.48238900 entropy T*S EENTRO = 0.05059807 eigenvalues EBANDS = -2133.62925197 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45978180 eV energy without entropy = -383.51037987 energy(sigma->0) = -383.47664782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1443165E-02 (-0.7637220E-05) number of electron 184.0000026 magnetization augmentation part 6.1451153 magnetization Broyden mixing: rms(total) = 0.11330E-02 rms(broyden)= 0.11298E-02 rms(prec ) = 0.12934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 7.7404 3.9836 2.4158 2.4158 1.7213 1.7213 1.0508 1.0508 1.1562 1.1562 1.0276 0.8292 0.8292 0.7723 0.7723 0.6310 0.6310 0.3923 0.3923 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20748.39709548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30109080 PAW double counting = 18966.11581367 -18821.65644101 entropy T*S EENTRO = 0.05049847 eigenvalues EBANDS = -2133.46553142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46122496 eV energy without entropy = -383.51172344 energy(sigma->0) = -383.47805779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5892693E-03 (-0.1624482E-05) number of electron 184.0000026 magnetization augmentation part 6.1451275 magnetization Broyden mixing: rms(total) = 0.78891E-03 rms(broyden)= 0.78803E-03 rms(prec ) = 0.90443E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5865 7.9653 4.2493 2.4753 2.4753 1.8326 1.8326 1.3248 1.3248 1.0701 1.0701 0.9934 0.9934 0.8106 0.8106 0.8404 0.8404 0.6295 0.6295 0.3923 0.3923 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20748.43165776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29943577 PAW double counting = 18966.26076253 -18821.80132883 entropy T*S EENTRO = 0.05047723 eigenvalues EBANDS = -2133.42994318 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46181423 eV energy without entropy = -383.51229146 energy(sigma->0) = -383.47863998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4507454E-03 (-0.1925217E-05) number of electron 184.0000026 magnetization augmentation part 6.1451414 magnetization Broyden mixing: rms(total) = 0.56996E-03 rms(broyden)= 0.56673E-03 rms(prec ) = 0.63077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6437 8.2207 5.1088 2.6102 2.6102 2.0453 2.0453 1.2882 1.2882 1.0954 1.0954 1.0658 1.0658 0.8140 0.8140 0.8690 0.8690 0.8496 0.6297 0.6297 0.3923 0.3923 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20748.46313248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29831773 PAW double counting = 18966.08711122 -18821.62765275 entropy T*S EENTRO = 0.05042895 eigenvalues EBANDS = -2133.39777765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46226498 eV energy without entropy = -383.51269392 energy(sigma->0) = -383.47907463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2102779E-03 (-0.6511553E-06) number of electron 184.0000026 magnetization augmentation part 6.1451137 magnetization Broyden mixing: rms(total) = 0.42638E-03 rms(broyden)= 0.42613E-03 rms(prec ) = 0.46524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6625 8.3805 5.2799 2.6836 2.6836 2.1757 2.1757 1.4879 1.4879 1.0839 1.0839 1.1197 1.1197 0.8145 0.8145 0.8592 0.8592 0.9070 0.8137 0.6293 0.6293 0.3923 0.3923 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20748.48254014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29824130 PAW double counting = 18966.36187829 -18821.90259631 entropy T*S EENTRO = 0.05044564 eigenvalues EBANDS = -2133.37834405 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46247526 eV energy without entropy = -383.51292090 energy(sigma->0) = -383.47929047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1038402E-03 (-0.5040861E-06) number of electron 184.0000026 magnetization augmentation part 6.1450922 magnetization Broyden mixing: rms(total) = 0.24502E-03 rms(broyden)= 0.24472E-03 rms(prec ) = 0.27336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6545 8.4111 5.6823 2.7621 2.5824 2.0422 2.0422 1.3390 1.3390 1.2385 1.2385 1.2772 1.1376 1.1376 0.8214 0.8214 0.8719 0.8719 0.8420 0.8420 0.6296 0.6296 0.3923 0.3923 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20748.51010582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29857371 PAW double counting = 18966.29501390 -18821.83584176 entropy T*S EENTRO = 0.05045068 eigenvalues EBANDS = -2133.35110981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46257910 eV energy without entropy = -383.51302977 energy(sigma->0) = -383.47939599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2989723E-04 (-0.1103430E-06) number of electron 184.0000026 magnetization augmentation part 6.1450945 magnetization Broyden mixing: rms(total) = 0.16095E-03 rms(broyden)= 0.16057E-03 rms(prec ) = 0.18232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6787 8.4927 5.7489 2.9291 2.5008 2.3282 2.3282 1.6375 1.6375 1.3336 1.2003 1.2003 1.1015 1.1015 0.9441 0.9441 0.8135 0.8135 0.8511 0.8511 0.8027 0.6294 0.6294 0.3923 0.3923 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20748.50829171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29841646 PAW double counting = 18966.23181665 -18821.77263615 entropy T*S EENTRO = 0.05044136 eigenvalues EBANDS = -2133.35279561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46260899 eV energy without entropy = -383.51305036 energy(sigma->0) = -383.47942278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4345779E-04 (-0.1640978E-06) number of electron 184.0000026 magnetization augmentation part 6.1451115 magnetization Broyden mixing: rms(total) = 0.18310E-03 rms(broyden)= 0.18291E-03 rms(prec ) = 0.20375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7027 8.7229 6.2037 3.7101 2.5236 2.1988 2.0777 2.0777 1.4399 1.2198 1.2198 1.1222 1.1222 1.1286 1.1286 0.9458 0.8170 0.8170 0.8758 0.8758 0.8183 0.8183 0.6295 0.6295 0.3923 0.3923 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20748.52041448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29844396 PAW double counting = 18966.07645499 -18821.61724907 entropy T*S EENTRO = 0.05043581 eigenvalues EBANDS = -2133.34076366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46265245 eV energy without entropy = -383.51308826 energy(sigma->0) = -383.47946439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1629719E-04 (-0.6878004E-07) number of electron 184.0000026 magnetization augmentation part 6.1451080 magnetization Broyden mixing: rms(total) = 0.85638E-04 rms(broyden)= 0.85447E-04 rms(prec ) = 0.93156E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7012 8.7690 6.3257 3.9539 2.4453 2.4453 2.1372 2.1372 1.2781 1.2781 1.3947 1.1172 1.1172 1.1854 1.1854 0.9175 0.9175 0.8143 0.8143 0.8255 0.8255 0.8721 0.7688 0.6295 0.6295 0.3923 0.3923 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20748.52719725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29854575 PAW double counting = 18966.03418355 -18821.57500870 entropy T*S EENTRO = 0.05044358 eigenvalues EBANDS = -2133.33407569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46266875 eV energy without entropy = -383.51311233 energy(sigma->0) = -383.47948328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5628552E-05 (-0.4838249E-07) number of electron 184.0000026 magnetization augmentation part 6.1451080 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14391.34873441 -Hartree energ DENC = -20748.53076252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29861548 PAW double counting = 18966.05627520 -18821.59710231 entropy T*S EENTRO = 0.05044628 eigenvalues EBANDS = -2133.33058651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46267438 eV energy without entropy = -383.51312066 energy(sigma->0) = -383.47948980 -------------------------------------------------------------------------------------------------------- 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 -57.5562 2 -57.4049 3 -57.9566 4 -57.6529 5 -57.5345 6 -58.0388 7 -93.0438 8 -93.4968 9 -93.0216 10 -92.7578 11 -92.7832 12 -93.1503 13 -93.5888 14 -93.1620 15 -92.8422 16 -92.8121 17 -79.3517 18 -79.6991 19 -80.4211 20 -80.2226 21 -79.5509 22 -79.8328 23 -80.4915 24 -80.2876 25 -71.9840 26 -72.2452 27 -72.1843 28 -71.9654 29 -72.1837 30 -72.3550 31 -41.6956 32 -41.5936 33 -43.3952 34 -41.2006 35 -41.1547 36 -41.2648 37 -41.7586 38 -41.7989 39 -41.7233 40 -44.7404 41 -44.6679 42 -39.7210 43 -39.7370 44 -39.7147 45 -39.7487 46 -39.7122 47 -39.8029 48 -42.9357 49 -42.9430 50 -42.8347 51 -42.9120 52 -41.7947 53 -41.7071 54 -43.5976 55 -41.4282 56 -41.3622 57 -41.4099 58 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-5.8763 2.00003 89 -5.4272 2.06335 90 -5.4181 2.05696 91 -5.3703 1.97864 92 -5.3457 1.90102 93 -0.8318 -0.00000 94 -0.7554 -0.00000 95 -0.3854 -0.00000 96 -0.3218 -0.00000 97 -0.2043 -0.00000 98 -0.1087 -0.00000 99 -0.0410 -0.00000 100 -0.0221 -0.00000 101 0.1542 0.00000 102 0.2448 0.00000 103 0.2740 0.00000 104 0.3357 0.00000 105 0.3879 0.00000 106 0.4001 0.00000 107 0.5168 0.00000 108 0.5270 0.00000 109 0.5496 0.00000 110 0.6145 0.00000 111 0.6345 0.00000 112 0.6681 0.00000 113 0.6821 0.00000 114 0.7036 0.00000 115 0.7550 0.00000 116 0.7834 0.00000 117 0.8031 0.00000 118 0.8214 0.00000 119 0.8406 0.00000 120 0.8597 0.00000 121 0.9048 0.00000 122 0.9211 0.00000 123 0.9435 0.00000 124 1.0510 0.00000 125 1.0721 0.00000 126 1.0825 0.00000 127 1.0915 0.00000 128 1.1154 0.00000 129 1.1581 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.535 17.997 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.005 8.443 -0.003 0.005 -18.656 0.005 -0.010 -0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.003 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634 total augmentation occupancy for first ion, spin component: 1 7.274 -3.085 0.100 0.201 -0.036 0.015 0.031 -0.006 -3.085 1.336 -0.075 -0.159 0.035 -0.008 -0.017 0.004 0.100 -0.075 1.592 -0.001 -0.005 0.137 -0.003 0.006 0.201 -0.159 -0.001 1.589 0.002 -0.003 0.131 -0.002 -0.036 0.035 -0.005 0.002 1.604 0.006 -0.002 0.125 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4949.28779 3997.95726 5444.09104 633.89617 -458.15500 1316.19776 Hartree 6933.44050 6124.85167 7690.23780 542.84419 -389.19166 1278.09242 E(xc) -723.92245 -724.21266 -724.03977 0.22957 -0.29215 -0.13315 Local -13872.74967-12112.02940-15103.35367 -1170.67031 826.67088 -2598.06268 n-local -65.39231 -62.31496 -64.22638 -0.25561 0.03390 -1.42931 augment 10.91612 10.17142 10.02756 -0.31854 1.43086 -0.01859 Kinetic 2746.33322 2742.09896 2723.32912 -4.94327 19.31063 5.85956 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.3240572 -10.7149693 -11.1715486 0.7822001 -0.1925378 0.5060024 in kB -1.6598659 -1.9074757 -1.9887558 0.1392470 -0.0342755 0.0900784 external PRESSURE = -1.8520324 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 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.977E+02 -.318E+02 -.106E+03 -.965E+02 0.304E+02 0.103E+03 -.111E+01 0.134E+01 0.328E+01 0.109E-04 -.243E-04 0.416E-04 0.569E+02 0.183E+03 0.259E+02 -.566E+02 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-.284E+02 -.576E+02 -.549E+02 0.297E+02 0.643E+02 0.564E+02 -.130E+01 -.681E+01 -.160E+01 0.194E-04 0.994E-04 -.414E-05 -.761E+02 0.569E+02 -.451E+02 0.816E+02 -.609E+02 0.465E+02 -.565E+01 0.407E+01 -.149E+01 0.783E-04 -.444E-04 -.235E-04 -.702E+02 0.120E+02 0.652E+02 0.754E+02 -.104E+02 -.701E+02 -.516E+01 -.151E+01 0.484E+01 -.647E-04 0.695E-05 0.803E-04 -.345E+02 0.839E+02 -.323E+02 0.364E+02 -.894E+02 0.366E+02 -.188E+01 0.548E+01 -.426E+01 -.334E-04 0.101E-03 -.439E-04 ----------------------------------------------------------------------------------------------- 0.355E+02 -.567E+02 -.324E+02 -.711E-13 -.355E-12 -.142E-13 -.354E+02 0.566E+02 0.324E+02 0.378E-03 -.893E-03 0.123E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.32463 10.55451 4.77750 0.025123 -0.008495 -0.022031 7.87731 7.94267 4.05884 0.027126 -0.030687 0.010123 3.97466 9.12949 3.30493 -0.002572 -0.003889 -0.027869 19.53412 12.77970 7.40412 0.035540 0.030777 0.056549 16.68143 11.61305 7.53133 -0.125938 0.199078 -0.228338 17.98735 15.51006 7.39549 0.003065 -0.060539 0.019006 7.93696 9.80589 4.15332 -0.021249 -0.021939 -0.012858 4.92358 10.72115 3.56749 -0.004348 0.015537 0.013513 10.67390 10.80418 5.29928 0.005891 0.026642 -0.010357 13.31060 9.48954 5.25435 0.026174 0.079441 -0.041483 11.10955 8.45220 7.16458 -0.027199 -0.049050 0.055154 18.35091 11.50005 6.72396 -0.048238 0.064655 -0.033735 19.42498 14.50673 6.72620 0.011526 0.024325 -0.030905 19.21988 8.43462 6.64214 -0.005645 0.028991 -0.026203 17.26329 6.41450 5.57605 -0.032771 0.004317 -0.038221 17.10941 7.31870 8.50640 0.015141 -0.011988 -0.064058 8.30350 10.43336 2.66884 -0.000574 0.044782 -0.026008 9.13052 10.23210 5.21426 -0.078720 -0.017393 0.004536 5.65155 11.24601 2.15265 -0.026595 0.014782 -0.007237 3.86253 11.93586 3.99136 -0.028161 0.007653 -0.009453 18.17728 11.66864 5.08415 0.018309 -0.044032 0.055700 18.93596 10.00108 7.05862 0.079975 -0.151335 0.005163 19.31354 14.27603 5.06925 -0.013106 0.014157 0.025845 20.84233 15.35106 6.95946 0.016210 0.014628 -0.024678 11.70310 9.53432 5.91849 -0.003285 -0.020049 -0.039700 10.23224 9.20518 8.44871 0.050970 0.006150 -0.023708 13.87162 11.12657 5.26433 0.128007 -0.067748 0.016529 17.84875 7.39922 6.90507 0.019745 0.042164 0.055766 18.16461 7.69847 9.80796 0.138248 0.080346 0.083503 18.30666 5.15658 5.01002 -0.054986 0.022450 0.046365 5.97599 9.98585 5.65540 -0.009490 -0.007940 0.033885 6.56646 11.57064 5.13594 -0.008025 0.009805 0.002080 7.55079 10.87400 2.22009 0.021051 -0.040088 0.026667 7.71831 7.47652 5.04248 -0.006071 0.011932 0.012314 8.82795 7.55782 3.65744 -0.016579 0.010837 0.003206 7.07496 7.60761 3.38427 -0.008853 -0.008584 -0.007053 3.18058 9.26004 2.55377 -0.008469 -0.011327 -0.002601 3.50537 8.78200 4.23837 -0.008248 -0.004345 0.010277 4.63962 8.32680 2.95219 -0.001617 0.001848 -0.000585 5.09191 11.70881 1.50865 0.008459 -0.005540 0.009694 3.00953 11.67911 4.37351 0.009156 0.001577 -0.006987 11.17023 11.20481 3.95820 -0.016999 0.013844 -0.059131 10.64620 11.97666 6.22176 -0.003089 -0.008493 0.007644 14.07619 8.49828 6.06730 0.054391 -0.054062 0.034826 13.38613 9.08669 3.81779 -0.069448 -0.053443 -0.004720 10.16873 7.46484 6.56248 -0.010418 -0.013351 0.014322 12.30076 7.76926 7.74853 -0.034437 0.029428 -0.012342 9.28546 9.53541 8.27794 -0.036200 -0.006560 -0.012675 10.70688 9.82273 9.10445 0.011349 -0.017046 -0.010421 14.67425 11.35869 4.68175 0.028507 0.043033 -0.107969 13.98186 11.57359 6.17032 0.002288 0.100421 0.132790 19.38737 12.80126 8.49843 0.081709 0.037312 -0.009156 20.56219 12.42388 7.22247 0.044218 0.018609 0.014186 18.57997 12.48461 4.72174 -0.009441 0.033991 0.015867 16.67820 11.46418 8.61618 0.076004 -0.030253 0.110012 16.09540 10.80950 7.06987 -0.288782 -0.061286 0.046944 16.19285 12.57929 7.30473 0.035994 -0.170415 0.046980 17.96355 16.51882 6.95722 0.010859 0.023476 -0.021833 18.05138 15.62182 8.49016 0.013003 -0.003435 -0.017935 17.02078 15.03140 7.17444 0.031190 -0.011054 -0.012612 19.52976 15.02875 4.49613 0.000292 -0.003196 0.006376 20.85255 16.03733 7.64221 0.002548 0.043080 0.034074 19.55844 8.33654 5.18795 0.011717 -0.010355 0.018230 20.39297 8.02245 7.46479 -0.003540 -0.034454 -0.004056 16.00858 5.77441 6.06712 0.014069 0.011732 0.007200 17.01510 7.26914 4.38012 0.010978 0.004850 0.018721 15.98642 8.29670 8.61013 -0.003327 -0.002163 -0.014322 16.60471 5.92526 8.67619 0.008014 -0.003466 0.000287 18.36024 8.67548 10.02567 -0.026875 -0.121611 -0.020979 18.98052 7.12101 10.00891 -0.084928 0.056399 -0.027201 19.04100 5.37232 4.34225 0.046634 0.012313 -0.043621 18.58346 4.39021 5.61861 0.004747 -0.015752 0.008705 ----------------------------------------------------------------------------------- total drift: 0.039945 -0.046371 0.003938 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4626743764 eV energy without entropy= -383.5131206587 energy(sigma->0) = -383.47948980 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.193 4 0.672 1.498 0.013 2.183 5 0.673 1.511 0.017 2.201 6 0.671 1.503 0.017 2.191 7 0.667 0.961 0.334 1.962 8 0.673 0.960 0.318 1.951 9 0.678 0.964 0.268 1.910 10 0.681 0.988 0.238 1.907 11 0.679 0.981 0.235 1.895 12 0.667 0.968 0.340 1.976 13 0.672 0.958 0.318 1.948 14 0.673 0.964 0.273 1.910 15 0.678 0.980 0.235 1.894 16 0.680 0.979 0.236 1.895 17 1.243 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.243 2.948 0.010 4.202 22 1.234 2.979 0.005 4.218 23 1.242 2.952 0.010 4.203 24 1.245 2.945 0.010 4.201 25 0.974 2.198 0.006 3.178 26 0.964 2.232 0.014 3.210 27 0.970 2.227 0.015 3.212 28 0.975 2.192 0.006 3.173 29 0.961 2.238 0.014 3.214 30 0.964 2.233 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.153 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.162 0.002 0.000 0.164 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 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 0.151 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 0.160 0.004 0.000 0.164 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563030. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7998. 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): 703.232 User time (sec): 610.952 System time (sec): 92.280 Elapsed time (sec): 703.965 Maximum memory used (kb): 1305492. Average memory used (kb): N/A Minor page faults: 385910 Major page faults: 0 Voluntary context switches: 13275