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 01:06:44 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.354 0.435 0.559- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.420 0.558 0.410- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.590 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.385- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.348 0.577 0.601- 33 0.98 7 1.66 18 0.280 0.518 0.518- 9 1.64 7 1.65 19 0.433 0.592 0.509- 40 0.97 8 1.68 20 0.433 0.609 0.327- 41 0.98 8 1.66 21 0.539 0.619 0.381- 54 0.99 12 1.67 22 0.590 0.519 0.319- 12 1.64 14 1.64 23 0.572 0.749 0.374- 61 0.97 13 1.68 24 0.655 0.784 0.316- 62 0.97 13 1.66 25 0.210 0.445 0.593- 9 1.75 10 1.76 11 1.76 26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72 27 0.137 0.475 0.721- 50 1.02 51 1.02 10 1.73 28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76 29 0.692 0.401 0.263- 69 1.02 70 1.02 16 1.72 30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72 31 0.348 0.511 0.362- 1 1.10 32 0.342 0.595 0.397- 1 1.10 33 0.378 0.595 0.591- 17 0.98 34 0.345 0.396 0.510- 2 1.10 35 0.338 0.421 0.623- 2 1.10 36 0.390 0.434 0.569- 2 1.10 37 0.487 0.487 0.392- 3 1.10 38 0.441 0.453 0.332- 3 1.10 39 0.445 0.442 0.450- 3 1.10 40 0.463 0.607 0.515- 19 0.97 41 0.465 0.612 0.315- 20 0.98 42 0.228 0.567 0.639- 9 1.49 43 0.201 0.551 0.487- 9 1.49 44 0.181 0.363 0.715- 10 1.49 45 0.219 0.466 0.767- 10 1.49 46 0.254 0.340 0.524- 11 1.49 47 0.173 0.332 0.545- 11 1.49 48 0.231 0.413 0.372- 26 1.02 49 0.176 0.422 0.385- 26 1.02 50 0.136 0.525 0.736- 27 1.02 51 0.109 0.462 0.687- 27 1.02 52 0.666 0.628 0.368- 4 1.10 53 0.632 0.647 0.275- 4 1.11 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.575 0.516 0.522- 5 1.10 57 0.602 0.592 0.551- 5 1.10 58 0.640 0.804 0.521- 6 1.10 59 0.681 0.740 0.512- 6 1.10 60 0.626 0.721 0.550- 6 1.10 61 0.562 0.795 0.371- 23 0.97 62 0.673 0.820 0.341- 24 0.97 63 0.536 0.457 0.218- 14 1.49 64 0.613 0.475 0.169- 14 1.49 65 0.573 0.273 0.374- 15 1.49 66 0.516 0.362 0.356- 15 1.49 67 0.660 0.361 0.412- 16 1.49 68 0.655 0.284 0.286- 16 1.49 69 0.705 0.442 0.294- 29 1.02 70 0.695 0.404 0.196- 29 1.02 71 0.507 0.304 0.185- 30 1.02 72 0.546 0.246 0.192- 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) 0.358093500 0.546655310 0.414080660 0.353728590 0.434844220 0.559433390 0.450993160 0.477328080 0.395026800 0.632700060 0.645997450 0.348969030 0.600654810 0.551534110 0.501260300 0.645221780 0.751513890 0.502657960 0.334766410 0.520048200 0.524744700 0.419748480 0.557509240 0.409640640 0.229391190 0.522807150 0.558999320 0.187277620 0.436415110 0.700646610 0.210293840 0.377002310 0.518119590 0.589602730 0.583488250 0.386371240 0.627069350 0.734461020 0.385469620 0.583995490 0.458628760 0.246299610 0.552894100 0.324198090 0.312772090 0.651059080 0.355168430 0.314557390 0.347941680 0.576824940 0.600744020 0.279859270 0.518356060 0.517719510 0.432740000 0.592346240 0.508552150 0.432888250 0.608861920 0.326633660 0.539292820 0.619000530 0.380800670 0.590389400 0.518980920 0.319300080 0.572235530 0.749304960 0.373906870 0.654871890 0.783783050 0.315621220 0.209728980 0.444713960 0.593165790 0.204230170 0.398304440 0.407709520 0.136855360 0.475497200 0.720725170 0.596531820 0.380549450 0.289219180 0.692148730 0.401344360 0.263428720 0.528927720 0.281082770 0.225959880 0.348104520 0.510917730 0.361727570 0.342499420 0.595008570 0.397031700 0.377841200 0.595214570 0.591164300 0.345031610 0.396248480 0.510130020 0.338025580 0.421006840 0.623114690 0.390056170 0.433592780 0.569414570 0.487107730 0.486814220 0.391904320 0.441430460 0.452981880 0.332035720 0.444873670 0.441725450 0.449501520 0.463453690 0.607158170 0.514823380 0.464858570 0.611890080 0.315226360 0.227707570 0.567004120 0.639246960 0.200536580 0.550942750 0.487334980 0.180582270 0.363326870 0.714898280 0.218830900 0.465606030 0.766653850 0.253588490 0.340473850 0.523930200 0.172711940 0.332357730 0.544704550 0.231214650 0.412851510 0.371616520 0.176211880 0.421601880 0.385492770 0.136075740 0.525085690 0.735799730 0.108811830 0.461694360 0.687244040 0.666116980 0.627623910 0.367703900 0.631954550 0.646771820 0.275292390 0.541480680 0.668058530 0.375953150 0.632774990 0.524952120 0.503985470 0.574554110 0.516000540 0.521578490 0.601557640 0.592068190 0.550831320 0.639961840 0.804286120 0.520816140 0.680813230 0.740111530 0.512009030 0.626233840 0.720956360 0.550387360 0.561792360 0.795162740 0.371038050 0.672743620 0.819511060 0.340681190 0.536333340 0.456661320 0.217579320 0.613205090 0.474664530 0.168746250 0.572834800 0.273441400 0.374011380 0.516094710 0.362112250 0.356099560 0.660334310 0.361260370 0.412104400 0.654847960 0.283723870 0.286469040 0.705348290 0.442189540 0.293765310 0.695079480 0.404317980 0.196083320 0.506796620 0.304354690 0.184924730 0.546377590 0.245653370 0.191960430 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) 0.35809350 0.54665531 0.41408066 0.35372859 0.43484422 0.55943339 0.45099316 0.47732808 0.39502680 0.63270006 0.64599745 0.34896903 0.60065481 0.55153411 0.50126030 0.64522178 0.75151389 0.50265796 0.33476641 0.52004820 0.52474470 0.41974848 0.55750924 0.40964064 0.22939119 0.52280715 0.55899932 0.18727762 0.43641511 0.70064661 0.21029384 0.37700231 0.51811959 0.58960273 0.58348825 0.38637124 0.62706935 0.73446102 0.38546962 0.58399549 0.45862876 0.24629961 0.55289410 0.32419809 0.31277209 0.65105908 0.35516843 0.31455739 0.34794168 0.57682494 0.60074402 0.27985927 0.51835606 0.51771951 0.43274000 0.59234624 0.50855215 0.43288825 0.60886192 0.32663366 0.53929282 0.61900053 0.38080067 0.59038940 0.51898092 0.31930008 0.57223553 0.74930496 0.37390687 0.65487189 0.78378305 0.31562122 0.20972898 0.44471396 0.59316579 0.20423017 0.39830444 0.40770952 0.13685536 0.47549720 0.72072517 0.59653182 0.38054945 0.28921918 0.69214873 0.40134436 0.26342872 0.52892772 0.28108277 0.22595988 0.34810452 0.51091773 0.36172757 0.34249942 0.59500857 0.39703170 0.37784120 0.59521457 0.59116430 0.34503161 0.39624848 0.51013002 0.33802558 0.42100684 0.62311469 0.39005617 0.43359278 0.56941457 0.48710773 0.48681422 0.39190432 0.44143046 0.45298188 0.33203572 0.44487367 0.44172545 0.44950152 0.46345369 0.60715817 0.51482338 0.46485857 0.61189008 0.31522636 0.22770757 0.56700412 0.63924696 0.20053658 0.55094275 0.48733498 0.18058227 0.36332687 0.71489828 0.21883090 0.46560603 0.76665385 0.25358849 0.34047385 0.52393020 0.17271194 0.33235773 0.54470455 0.23121465 0.41285151 0.37161652 0.17621188 0.42160188 0.38549277 0.13607574 0.52508569 0.73579973 0.10881183 0.46169436 0.68724404 0.66611698 0.62762391 0.36770390 0.63195455 0.64677182 0.27529239 0.54148068 0.66805853 0.37595315 0.63277499 0.52495212 0.50398547 0.57455411 0.51600054 0.52157849 0.60155764 0.59206819 0.55083132 0.63996184 0.80428612 0.52081614 0.68081323 0.74011153 0.51200903 0.62623384 0.72095636 0.55038736 0.56179236 0.79516274 0.37103805 0.67274362 0.81951106 0.34068119 0.53633334 0.45666132 0.21757932 0.61320509 0.47466453 0.16874625 0.57283480 0.27344140 0.37401138 0.51609471 0.36211225 0.35609956 0.66033431 0.36126037 0.41210440 0.65484796 0.28372387 0.28646904 0.70534829 0.44218954 0.29376531 0.69507948 0.40431798 0.19608332 0.50679662 0.30435469 0.18492473 0.54637759 0.24565337 0.19196043 position of ions in cartesian coordinates (Angst): 10.74280500 10.93310620 6.21120990 10.61185770 8.69688440 8.39150085 13.52979480 9.54656160 5.92540200 18.98100180 12.91994900 5.23453545 18.01964430 11.03068220 7.51890450 19.35665340 15.03027780 7.53986940 10.04299230 10.40096400 7.87117050 12.59245440 11.15018480 6.14460960 6.88173570 10.45614300 8.38498980 5.61832860 8.72830220 10.50969915 6.30881520 7.54004620 7.77179385 17.68808190 11.66976500 5.79556860 18.81208050 14.68922040 5.78204430 17.51986470 9.17257520 3.69449415 16.58682300 6.48396180 4.69158135 19.53177240 7.10336860 4.71836085 10.43825040 11.53649880 9.01116030 8.39577810 10.36712120 7.76579265 12.98220000 11.84692480 7.62828225 12.98664750 12.17723840 4.89950490 16.17878460 12.38001060 5.71201005 17.71168200 10.37961840 4.78950120 17.16706590 14.98609920 5.60860305 19.64615670 15.67566100 4.73431830 6.29186940 8.89427920 8.89748685 6.12690510 7.96608880 6.11564280 4.10566080 9.50994400 10.81087755 17.89595460 7.61098900 4.33828770 20.76446190 8.02688720 3.95143080 15.86783160 5.62165540 3.38939820 10.44313560 10.21835460 5.42591355 10.27498260 11.90017140 5.95547550 11.33523600 11.90429140 8.86746450 10.35094830 7.92496960 7.65195030 10.14076740 8.42013680 9.34672035 11.70168510 8.67185560 8.54121855 14.61323190 9.73628440 5.87856480 13.24291380 9.05963760 4.98053580 13.34621010 8.83450900 6.74252280 13.90361070 12.14316340 7.72235070 13.94575710 12.23780160 4.72839540 6.83122710 11.34008240 9.58870440 6.01609740 11.01885500 7.31002470 5.41746810 7.26653740 10.72347420 6.56492700 9.31212060 11.49980775 7.60765470 6.80947700 7.85895300 5.18135820 6.64715460 8.17056825 6.93643950 8.25703020 5.57424780 5.28635640 8.43203760 5.78239155 4.08227220 10.50171380 11.03699595 3.26435490 9.23388720 10.30866060 19.98350940 12.55247820 5.51555850 18.95863650 12.93543640 4.12938585 16.24442040 13.36117060 5.63929725 18.98324970 10.49904240 7.55978205 17.23662330 10.32001080 7.82367735 18.04672920 11.84136380 8.26246980 19.19885520 16.08572240 7.81224210 20.42439690 14.80223060 7.68013545 18.78701520 14.41912720 8.25581040 16.85377080 15.90325480 5.56557075 20.18230860 16.39022120 5.11021785 16.09000020 9.13322640 3.26368980 18.39615270 9.49329060 2.53119375 17.18504400 5.46882800 5.61017070 15.48284130 7.24224500 5.34149340 19.81002930 7.22520740 6.18156600 19.64543880 5.67447740 4.29703560 21.16044870 8.84379080 4.40647965 20.85238440 8.08635960 2.94124980 15.20389860 6.08709380 2.77387095 16.39132770 4.91306740 2.87940645 -------------------------------------------------------------------------------------------------------- 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 1508471. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2398 Maximum index for augmentation-charges 4247 (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 : 322 total energy-change (2. order) : 0.1509454E+04 (-0.4351513E+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 = 15401.11024295 -Hartree energ DENC = -20919.57417004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78844821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00110943 eigenvalues EBANDS = -1041.71902075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.45434313 eV energy without entropy = 1509.45545255 energy(sigma->0) = 1509.45471293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256520E+04 (-0.1178759E+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 = 15401.11024295 -Hartree energ DENC = -20919.57417004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78844821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04066185 eigenvalues EBANDS = -2298.28102266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.93411249 eV energy without entropy = 252.89345065 energy(sigma->0) = 252.92055854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6081183E+03 (-0.6042826E+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 = 15401.11024295 -Hartree energ DENC = -20919.57417004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78844821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01936715 eigenvalues EBANDS = -2906.37804681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.18420636 eV energy without entropy = -355.20357351 energy(sigma->0) = -355.19066208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7808585E+02 (-0.7776124E+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 = 15401.11024295 -Hartree energ DENC = -20919.57417004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78844821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03368173 eigenvalues EBANDS = -2984.47821618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27006114 eV energy without entropy = -433.30374288 energy(sigma->0) = -433.28128839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1840440E+01 (-0.1837411E+01) number of electron 183.9999995 magnetization augmentation part 8.2891250 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -20919.57417004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78844821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03414131 eigenvalues EBANDS = -2986.31911532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.11050070 eV energy without entropy = -435.14464201 energy(sigma->0) = -435.12188114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4591218E+02 (-0.1491392E+02) number of electron 183.9999996 magnetization augmentation part 6.4038672 magnetization Broyden mixing: rms(total) = 0.20820E+01 rms(broyden)= 0.20813E+01 rms(prec ) = 0.21197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21345.98990740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11582029 PAW double counting = 10127.86128225 -9982.37002185 entropy T*S EENTRO = 0.04375565 eigenvalues EBANDS = -2534.21120312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19832563 eV energy without entropy = -389.24208128 energy(sigma->0) = -389.21291084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3448955E+01 (-0.1263855E+01) number of electron 183.9999998 magnetization augmentation part 6.1071284 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 1.2881 1.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21486.22614087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32199329 PAW double counting = 15047.06662770 -14902.30610895 entropy T*S EENTRO = 0.05114785 eigenvalues EBANDS = -2398.00883813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74937056 eV energy without entropy = -385.80051841 energy(sigma->0) = -385.76641984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1410116E+01 (-0.2902653E+00) number of electron 183.9999997 magnetization augmentation part 6.2044971 magnetization Broyden mixing: rms(total) = 0.42817E+00 rms(broyden)= 0.42812E+00 rms(prec ) = 0.44665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 2.2779 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21556.24078563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.26322638 PAW double counting = 17250.05372614 -17105.50656800 entropy T*S EENTRO = 0.01705053 eigenvalues EBANDS = -2330.27785214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.33925418 eV energy without entropy = -384.35630471 energy(sigma->0) = -384.34493769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5687377E+00 (-0.6701255E-01) number of electron 183.9999997 magnetization augmentation part 6.1756716 magnetization Broyden mixing: rms(total) = 0.96182E-01 rms(broyden)= 0.96100E-01 rms(prec ) = 0.11579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 2.2801 1.0197 1.0197 1.2186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21638.43281448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49697136 PAW double counting = 18944.21550760 -18799.97812821 entropy T*S EENTRO = 0.02659690 eigenvalues EBANDS = -2251.45059823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77051651 eV energy without entropy = -383.79711341 energy(sigma->0) = -383.77938214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5477756E-01 (-0.1439988E-01) number of electron 183.9999997 magnetization augmentation part 6.1646611 magnetization Broyden mixing: rms(total) = 0.75209E-01 rms(broyden)= 0.75116E-01 rms(prec ) = 0.90948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2631 2.2734 1.3112 0.9886 0.9886 0.7536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21659.40030133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04149575 PAW double counting = 19002.99960691 -18858.71882852 entropy T*S EENTRO = 0.03057217 eigenvalues EBANDS = -2231.02023249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71573895 eV energy without entropy = -383.74631112 energy(sigma->0) = -383.72592968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1647018E-01 (-0.7356601E-02) number of electron 183.9999997 magnetization augmentation part 6.1623878 magnetization Broyden mixing: rms(total) = 0.57713E-01 rms(broyden)= 0.57602E-01 rms(prec ) = 0.73322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2956 2.0619 2.0619 1.1264 1.1264 0.8874 0.5094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21669.14184447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.22468177 PAW double counting = 19007.22851912 -18862.91061394 entropy T*S EENTRO = 0.03100145 eigenvalues EBANDS = -2221.48296124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69926877 eV energy without entropy = -383.73027021 energy(sigma->0) = -383.70960258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2582109E-01 (-0.2583400E-02) number of electron 183.9999997 magnetization augmentation part 6.1641703 magnetization Broyden mixing: rms(total) = 0.28249E-01 rms(broyden)= 0.28190E-01 rms(prec ) = 0.43153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 2.5238 2.5238 1.0563 1.0563 0.9812 0.9812 0.4592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21688.32897101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54290742 PAW double counting = 18985.61361076 -18841.22681305 entropy T*S EENTRO = 0.03081318 eigenvalues EBANDS = -2202.65694352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67344768 eV energy without entropy = -383.70426085 energy(sigma->0) = -383.68371874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.9931138E-02 (-0.1545336E-02) number of electron 183.9999997 magnetization augmentation part 6.1606759 magnetization Broyden mixing: rms(total) = 0.20788E-01 rms(broyden)= 0.20772E-01 rms(prec ) = 0.31014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.8198 2.6812 1.1159 1.1159 1.0779 1.0779 0.8012 0.4743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21707.24261731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87476543 PAW double counting = 18976.74661901 -18832.32582123 entropy T*S EENTRO = 0.03515119 eigenvalues EBANDS = -2184.10356218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66351654 eV energy without entropy = -383.69866773 energy(sigma->0) = -383.67523360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2703091E-02 (-0.1584015E-02) number of electron 183.9999997 magnetization augmentation part 6.1564724 magnetization Broyden mixing: rms(total) = 0.17709E-01 rms(broyden)= 0.17679E-01 rms(prec ) = 0.25327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 3.0826 2.5865 1.1508 1.1508 1.0125 1.0125 0.9548 0.9548 0.4662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21719.81919475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02454562 PAW double counting = 18951.28886254 -18806.85558189 entropy T*S EENTRO = 0.04074120 eigenvalues EBANDS = -2171.69754090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66621963 eV energy without entropy = -383.70696083 energy(sigma->0) = -383.67980003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.8391881E-02 (-0.2194063E-02) number of electron 183.9999997 magnetization augmentation part 6.1571844 magnetization Broyden mixing: rms(total) = 0.49864E-01 rms(broyden)= 0.49751E-01 rms(prec ) = 0.55413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 3.3208 2.4887 1.2007 1.2007 1.1238 0.9190 0.9190 0.8079 0.4720 0.3238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21725.15003531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05789246 PAW double counting = 18941.13081226 -18796.69027872 entropy T*S EENTRO = 0.03943507 eigenvalues EBANDS = -2166.41438581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67461151 eV energy without entropy = -383.71404658 energy(sigma->0) = -383.68775654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.3212509E-03 (-0.3469634E-03) number of electron 183.9999997 magnetization augmentation part 6.1573474 magnetization Broyden mixing: rms(total) = 0.17268E-01 rms(broyden)= 0.17153E-01 rms(prec ) = 0.20901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2787 3.4948 2.4775 1.0227 1.0227 1.3263 1.1642 1.1642 0.9526 0.6073 0.4165 0.4165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21728.48389511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09876513 PAW double counting = 18940.88227440 -18796.44038778 entropy T*S EENTRO = 0.04066313 eigenvalues EBANDS = -2163.12365858 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67429026 eV energy without entropy = -383.71495339 energy(sigma->0) = -383.68784464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.9313678E-02 (-0.3630194E-03) number of electron 183.9999997 magnetization augmentation part 6.1571593 magnetization Broyden mixing: rms(total) = 0.15041E-01 rms(broyden)= 0.15022E-01 rms(prec ) = 0.18051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 4.5982 2.6065 2.2024 0.9973 0.9973 1.1692 1.0583 1.0583 0.7865 0.7865 0.4516 0.3329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21733.54477765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12940886 PAW double counting = 18938.47014444 -18794.02627485 entropy T*S EENTRO = 0.04063393 eigenvalues EBANDS = -2158.10468721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68360394 eV energy without entropy = -383.72423787 energy(sigma->0) = -383.69714858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1094282E-01 (-0.2701441E-03) number of electron 183.9999997 magnetization augmentation part 6.1568640 magnetization Broyden mixing: rms(total) = 0.20427E-01 rms(broyden)= 0.20414E-01 rms(prec ) = 0.23222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 4.7949 2.5755 2.3032 0.9977 0.9977 1.2819 1.0762 1.0762 0.9751 0.9751 0.5442 0.3962 0.3962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21740.60035852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16296475 PAW double counting = 18928.13935119 -18783.69223790 entropy T*S EENTRO = 0.04194744 eigenvalues EBANDS = -2151.09816226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69454676 eV energy without entropy = -383.73649419 energy(sigma->0) = -383.70852923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5289739E-02 (-0.1612184E-03) number of electron 183.9999997 magnetization augmentation part 6.1571954 magnetization Broyden mixing: rms(total) = 0.12139E-01 rms(broyden)= 0.12123E-01 rms(prec ) = 0.13836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 5.4586 2.7233 2.4293 1.4386 1.1580 1.1580 1.0677 1.0677 0.9729 0.9729 0.5798 0.5798 0.4254 0.3645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21742.02001212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16286609 PAW double counting = 18930.08623735 -18785.63871392 entropy T*S EENTRO = 0.04257573 eigenvalues EBANDS = -2149.68473817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69983649 eV energy without entropy = -383.74241222 energy(sigma->0) = -383.71402840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6352499E-02 (-0.5287533E-04) number of electron 183.9999997 magnetization augmentation part 6.1569010 magnetization Broyden mixing: rms(total) = 0.42409E-02 rms(broyden)= 0.41847E-02 rms(prec ) = 0.50468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 6.2761 3.1592 2.4864 2.0256 1.0714 1.0714 1.1378 1.0541 1.0541 0.8982 0.8174 0.8174 0.5737 0.4230 0.3680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21743.85254912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16315291 PAW double counting = 18932.45967613 -18788.01269252 entropy T*S EENTRO = 0.04392688 eigenvalues EBANDS = -2147.85965183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70618899 eV energy without entropy = -383.75011588 energy(sigma->0) = -383.72083129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5558475E-02 (-0.5570880E-04) number of electron 183.9999997 magnetization augmentation part 6.1568758 magnetization Broyden mixing: rms(total) = 0.92271E-02 rms(broyden)= 0.91880E-02 rms(prec ) = 0.10442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5672 6.6942 3.4375 2.5804 2.1187 1.1096 1.1096 1.2127 1.0388 1.0388 0.8674 0.8674 0.8717 0.8104 0.5303 0.4157 0.3715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21744.95762119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15956899 PAW double counting = 18936.37203354 -18791.92468706 entropy T*S EENTRO = 0.04538127 eigenvalues EBANDS = -2146.75837157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71174747 eV energy without entropy = -383.75712874 energy(sigma->0) = -383.72687456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2255636E-02 (-0.2558462E-04) number of electron 183.9999997 magnetization augmentation part 6.1567706 magnetization Broyden mixing: rms(total) = 0.80624E-02 rms(broyden)= 0.80606E-02 rms(prec ) = 0.91584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5387 6.9697 3.4496 2.5320 2.2432 1.1478 1.1478 1.1783 1.0411 1.0411 0.9004 0.9004 0.7511 0.7286 0.7286 0.6074 0.4211 0.3694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.32282629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15639480 PAW double counting = 18938.88806463 -18794.44041210 entropy T*S EENTRO = 0.04615286 eigenvalues EBANDS = -2146.39332557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71400310 eV energy without entropy = -383.76015597 energy(sigma->0) = -383.72938739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.5684828E-03 (-0.6578186E-05) number of electron 183.9999997 magnetization augmentation part 6.1568182 magnetization Broyden mixing: rms(total) = 0.54350E-02 rms(broyden)= 0.54319E-02 rms(prec ) = 0.62664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 6.9914 3.4567 2.5246 2.2436 1.1464 1.1464 1.1665 1.0463 1.0463 0.8945 0.8945 0.7154 0.7154 0.6189 0.6189 0.4367 0.3770 0.3770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.44158356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15432862 PAW double counting = 18938.41241252 -18793.96418370 entropy T*S EENTRO = 0.04650659 eigenvalues EBANDS = -2146.27400061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71457159 eV energy without entropy = -383.76107818 energy(sigma->0) = -383.73007379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.1604911E-03 (-0.1293430E-05) number of electron 183.9999997 magnetization augmentation part 6.1567847 magnetization Broyden mixing: rms(total) = 0.49426E-02 rms(broyden)= 0.49421E-02 rms(prec ) = 0.57447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 6.9922 3.4443 2.5252 2.2336 1.1432 1.1432 1.1648 1.0464 1.0464 0.8923 0.8923 0.6817 0.6817 0.7105 0.7105 0.3712 0.4134 0.4785 0.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.46324563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15399737 PAW double counting = 18938.43210071 -18793.98391569 entropy T*S EENTRO = 0.04667367 eigenvalues EBANDS = -2146.25229106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71473208 eV energy without entropy = -383.76140575 energy(sigma->0) = -383.73028997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4308153E-04 (-0.1808281E-06) number of electron 183.9999997 magnetization augmentation part 6.1567796 magnetization Broyden mixing: rms(total) = 0.49952E-02 rms(broyden)= 0.49952E-02 rms(prec ) = 0.58045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 7.0662 3.4321 2.5001 2.1924 0.9743 1.1265 1.1265 0.8301 0.8301 1.1558 1.0475 1.0475 0.9548 0.9548 0.7894 0.7894 0.5348 0.3698 0.4224 0.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.46559266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15388988 PAW double counting = 18938.43398674 -18793.98578122 entropy T*S EENTRO = 0.04671460 eigenvalues EBANDS = -2146.24994104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71477516 eV energy without entropy = -383.76148976 energy(sigma->0) = -383.73034669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) : 0.7007005E-04 (-0.3562120E-06) number of electron 183.9999997 magnetization augmentation part 6.1567496 magnetization Broyden mixing: rms(total) = 0.43140E-02 rms(broyden)= 0.43136E-02 rms(prec ) = 0.50440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 7.1116 2.8177 3.5064 2.5204 2.2429 1.1588 1.1588 0.9555 0.9555 1.1933 1.0732 1.0732 0.9534 0.9534 0.7316 0.7316 0.5977 0.5977 0.3701 0.4185 0.4961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.48246061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15430532 PAW double counting = 18938.36347087 -18793.91544728 entropy T*S EENTRO = 0.04657151 eigenvalues EBANDS = -2146.23309344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71470509 eV energy without entropy = -383.76127660 energy(sigma->0) = -383.73022893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) : 0.1442046E-03 (-0.5020671E-05) number of electron 183.9999997 magnetization augmentation part 6.1567402 magnetization Broyden mixing: rms(total) = 0.50249E-02 rms(broyden)= 0.50233E-02 rms(prec ) = 0.57288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 7.1031 4.1448 3.3354 2.5002 2.1869 1.1896 1.1896 0.8717 0.8717 1.1662 1.1132 1.1132 0.9718 0.9718 0.7875 0.7875 0.7629 0.7629 0.5436 0.3700 0.4192 0.4697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.43090497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15463915 PAW double counting = 18938.86304063 -18794.41523489 entropy T*S EENTRO = 0.04551298 eigenvalues EBANDS = -2146.28356234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71456089 eV energy without entropy = -383.76007386 energy(sigma->0) = -383.72973188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1847059E-03 (-0.6567617E-05) number of electron 183.9999997 magnetization augmentation part 6.1567601 magnetization Broyden mixing: rms(total) = 0.46489E-02 rms(broyden)= 0.46485E-02 rms(prec ) = 0.52816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 7.1232 4.8696 3.3605 2.4976 2.2379 1.1937 1.1937 1.1424 1.1056 1.1056 0.9718 0.9718 0.7875 0.7875 0.8072 0.8072 0.7516 0.7516 0.5385 0.3701 0.4183 0.4387 0.4387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.41081394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15507318 PAW double counting = 18938.63520830 -18794.18729393 entropy T*S EENTRO = 0.04501332 eigenvalues EBANDS = -2146.30351166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71437618 eV energy without entropy = -383.75938950 energy(sigma->0) = -383.72938062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) : 0.6591148E-04 (-0.1142644E-05) number of electron 183.9999997 magnetization augmentation part 6.1567700 magnetization Broyden mixing: rms(total) = 0.48776E-02 rms(broyden)= 0.48774E-02 rms(prec ) = 0.55192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 7.2139 3.4018 2.4503 2.4503 2.5106 2.2972 0.9244 0.9244 1.1522 1.1522 0.9082 0.9082 0.9983 0.9983 1.1345 1.1345 1.0506 0.7933 0.7933 0.3700 0.4190 0.5500 0.5500 0.5322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.38953811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15522510 PAW double counting = 18938.79067666 -18794.34279508 entropy T*S EENTRO = 0.04468215 eigenvalues EBANDS = -2146.32450952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71431027 eV energy without entropy = -383.75899242 energy(sigma->0) = -383.72920432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.6396389E-03 (-0.8973921E-05) number of electron 183.9999997 magnetization augmentation part 6.1567652 magnetization Broyden mixing: rms(total) = 0.44857E-02 rms(broyden)= 0.44815E-02 rms(prec ) = 0.52240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5979 7.2642 4.0562 4.0562 3.6754 2.4368 2.4368 1.2640 1.2640 0.9350 0.9350 1.1398 1.1398 0.9435 0.9179 0.9179 0.9025 0.9025 0.7999 0.7999 0.6650 0.6650 0.3700 0.4191 0.5387 0.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.54627720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15451542 PAW double counting = 18938.73679798 -18794.28900222 entropy T*S EENTRO = 0.04643317 eigenvalues EBANDS = -2146.16936561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71494991 eV energy without entropy = -383.76138308 energy(sigma->0) = -383.73042763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.3117209E-03 (-0.4062764E-04) number of electron 183.9999997 magnetization augmentation part 6.1565846 magnetization Broyden mixing: rms(total) = 0.78508E-02 rms(broyden)= 0.78459E-02 rms(prec ) = 0.88966E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 7.2912 3.2797 3.2797 3.6930 2.4133 2.4133 0.5595 1.2295 1.2295 1.0054 1.0054 0.8146 0.8146 1.1207 1.1207 0.9793 0.9144 0.9144 0.8934 0.8934 0.6711 0.6711 0.3700 0.4191 0.5413 0.5050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.69152198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15526268 PAW double counting = 18939.29347965 -18794.84692699 entropy T*S EENTRO = 0.04848991 eigenvalues EBANDS = -2146.02599345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71526163 eV energy without entropy = -383.76375154 energy(sigma->0) = -383.73142493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9691719E-04 (-0.9396528E-05) number of electron 183.9999997 magnetization augmentation part 6.1564909 magnetization Broyden mixing: rms(total) = 0.69670E-02 rms(broyden)= 0.69667E-02 rms(prec ) = 0.78917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 7.2862 3.7266 2.7154 2.3389 2.3389 2.4083 2.4083 1.1973 1.1973 0.9941 0.9941 0.8598 0.8598 1.1362 1.1362 0.9403 0.9430 0.9430 0.8607 0.8607 0.6910 0.6910 0.3700 0.4191 0.5436 0.4956 0.3268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.65763032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15448935 PAW double counting = 18938.71959724 -18794.27259572 entropy T*S EENTRO = 0.04785489 eigenvalues EBANDS = -2146.05902253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71535855 eV energy without entropy = -383.76321343 energy(sigma->0) = -383.73131017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.3732491E-03 (-0.1663099E-04) number of electron 183.9999997 magnetization augmentation part 6.1565672 magnetization Broyden mixing: rms(total) = 0.45085E-02 rms(broyden)= 0.45044E-02 rms(prec ) = 0.52163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6720 8.6858 7.6717 4.1288 2.4466 2.4466 1.6757 1.6757 1.3845 1.3845 0.9470 0.9470 0.9942 0.9942 1.0951 1.0951 1.1006 1.1006 0.7772 0.7772 0.8352 0.8119 0.8119 0.6920 0.3700 0.4190 0.5476 0.4996 0.4996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.56119211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15226707 PAW double counting = 18938.07514831 -18793.62710187 entropy T*S EENTRO = 0.04625289 eigenvalues EBANDS = -2146.15305463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71573179 eV energy without entropy = -383.76198468 energy(sigma->0) = -383.73114942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.9227768E-03 (-0.1667979E-03) number of electron 183.9999997 magnetization augmentation part 6.1567000 magnetization Broyden mixing: rms(total) = 0.47928E-02 rms(broyden)= 0.47709E-02 rms(prec ) = 0.49622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 7.7279 6.9801 4.1546 2.4616 2.4616 1.7321 1.7321 0.5698 1.2918 1.2918 0.9563 0.9563 1.1259 1.1259 1.0187 1.0187 1.0917 1.0244 0.7624 0.7624 0.8423 0.8423 0.7705 0.7705 0.3700 0.4190 0.5470 0.5049 0.5049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.32366666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14644957 PAW double counting = 18936.42503415 -18791.97443776 entropy T*S EENTRO = 0.04191708 eigenvalues EBANDS = -2146.38389950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71665457 eV energy without entropy = -383.75857165 energy(sigma->0) = -383.73062693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1304764E-03 (-0.7160624E-04) number of electron 183.9999997 magnetization augmentation part 6.1568948 magnetization Broyden mixing: rms(total) = 0.73360E-02 rms(broyden)= 0.73336E-02 rms(prec ) = 0.75491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 7.7226 7.1463 4.2054 2.4692 2.4692 1.6960 1.6960 0.7455 1.3003 1.3003 0.9378 0.9378 1.0411 1.0411 1.1810 1.0888 1.0888 0.7831 0.7831 0.9250 0.8272 0.8272 0.7963 0.7237 0.3700 0.4190 0.5472 0.4993 0.4993 0.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.37831898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14619757 PAW double counting = 18936.30070304 -18791.84987040 entropy T*S EENTRO = 0.04261690 eigenvalues EBANDS = -2146.33006172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71678505 eV energy without entropy = -383.75940195 energy(sigma->0) = -383.73099068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9979303E-06 (-0.3921062E-05) number of electron 183.9999997 magnetization augmentation part 6.1568948 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15401.11024295 -Hartree energ DENC = -21745.37313333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14631567 PAW double counting = 18936.30385334 -18791.85306807 entropy T*S EENTRO = 0.04256908 eigenvalues EBANDS = -2146.33527128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71678605 eV energy without entropy = -383.75935512 energy(sigma->0) = -383.73097574 -------------------------------------------------------------------------------------------------------- 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 -57.2834 2 -57.2917 3 -57.4201 4 -57.9393 5 -57.8468 6 -58.2613 7 -92.9319 8 -92.9941 9 -93.1654 10 -92.9683 11 -92.9402 12 -93.5437 13 -93.8282 14 -93.3888 15 -93.0110 16 -93.1351 17 -79.2345 18 -79.7409 19 -79.9373 20 -79.5747 21 -79.9826 22 -80.1150 23 -80.7672 24 -80.5194 25 -72.1064 26 -72.3193 27 -72.4782 28 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9.82678 13.58165 -1.44777 -1.08392 -0.18715 Kinetic 2689.41909 2729.83613 2789.84872 -26.80384 -26.67304 -4.88286 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.9391310 -11.2411424 -11.6103805 -0.0638403 0.2306366 0.1473532 in kB -2.1254006 -2.0011448 -2.0668765 -0.0113648 0.0410579 0.0262318 external PRESSURE = -2.0644740 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 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-.577E+01 -.228E+00 -.801E-01 -.239E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.74281 10.93311 6.21121 0.018436 0.001692 -0.026171 10.61186 8.69688 8.39150 -0.002579 -0.000857 -0.000417 13.52979 9.54656 5.92540 0.014058 -0.015983 -0.007758 18.98100 12.91995 5.23454 0.016226 -0.009856 -0.007579 18.01964 11.03068 7.51890 0.006625 0.002031 0.000658 19.35665 15.03028 7.53987 0.000446 -0.005725 -0.006798 10.04299 10.40096 7.87117 0.048499 0.022712 0.021166 12.59245 11.15018 6.14461 0.008528 -0.005934 0.014371 6.88174 10.45614 8.38499 0.046778 0.002968 -0.023232 5.61833 8.72830 10.50970 0.007425 0.001391 0.000899 6.30882 7.54005 7.77179 0.006669 -0.001678 -0.013246 17.68808 11.66977 5.79557 -0.029136 0.013475 0.006727 18.81208 14.68922 5.78204 -0.018183 0.002356 0.009597 17.51986 9.17258 3.69449 0.009736 0.010699 0.005698 16.58682 6.48396 4.69158 0.011290 0.001753 -0.010110 19.53177 7.10337 4.71836 -0.001006 0.011557 0.006166 10.43825 11.53650 9.01116 0.023458 0.005034 -0.016424 8.39578 10.36712 7.76579 -0.102043 0.013892 0.010301 12.98220 11.84692 7.62828 0.024559 -0.002006 0.011472 12.98665 12.17724 4.89950 0.036615 0.011012 -0.004765 16.17878 12.38001 5.71201 0.004247 -0.017061 -0.006712 17.71168 10.37962 4.78950 -0.001819 -0.028846 -0.024925 17.16707 14.98610 5.60860 -0.003799 0.001172 0.003897 19.64616 15.67566 4.73432 -0.003753 0.003393 -0.006386 6.29187 8.89428 8.89749 0.001373 0.002143 -0.002160 6.12691 7.96609 6.11564 -0.013318 -0.010805 0.012306 4.10566 9.50994 10.81088 0.003204 0.000422 -0.004393 17.89595 7.61099 4.33829 -0.009448 -0.007660 0.014777 20.76446 8.02689 3.95143 -0.003260 -0.003434 0.018780 15.86783 5.62166 3.38940 -0.018445 -0.025612 -0.043989 10.44314 10.21835 5.42591 0.003529 0.000047 0.005043 10.27498 11.90017 5.95548 0.001562 -0.002614 -0.000756 11.33524 11.90429 8.86746 -0.024701 -0.016245 0.004705 10.35095 7.92497 7.65195 -0.004911 -0.004085 -0.007358 10.14077 8.42014 9.34672 -0.009256 -0.003606 0.008147 11.70169 8.67186 8.54122 0.001074 0.001998 0.000831 14.61323 9.73628 5.87856 -0.004673 -0.006977 0.007575 13.24291 9.05964 4.98054 0.005596 -0.003224 0.008579 13.34621 8.83451 6.74252 -0.003331 -0.001787 0.007556 13.90361 12.14316 7.72235 -0.021506 -0.006761 0.001397 13.94576 12.23780 4.72840 -0.012858 0.009049 0.015616 6.83123 11.34008 9.58870 0.002117 0.006261 0.001409 6.01610 11.01885 7.31002 -0.002638 0.002222 -0.004779 5.41747 7.26654 10.72347 0.004163 0.003898 -0.001737 6.56493 9.31212 11.49981 0.004914 0.001585 -0.001472 7.60765 6.80948 7.85895 -0.002281 0.000851 -0.000620 5.18136 6.64715 8.17057 -0.002601 0.004585 0.000200 6.93644 8.25703 5.57425 0.016365 0.005108 -0.011168 5.28636 8.43204 5.78239 0.002681 0.002952 -0.000988 4.08227 10.50171 11.03700 0.002049 0.005365 -0.000604 3.26435 9.23389 10.30866 0.006541 0.003199 0.005630 19.98351 12.55248 5.51556 -0.017057 0.002447 -0.003420 18.95864 12.93544 4.12939 -0.006972 0.000545 0.010663 16.24442 13.36117 5.63930 -0.014964 -0.006082 -0.002306 18.98325 10.49904 7.55978 -0.013231 0.006123 0.006296 17.23662 10.32001 7.82368 -0.010284 0.000589 0.002759 18.04673 11.84136 8.26247 -0.007284 0.006075 0.002492 19.19886 16.08572 7.81224 -0.001338 0.003205 0.002369 20.42440 14.80223 7.68014 0.000702 -0.002349 0.002538 18.78702 14.41913 8.25581 -0.002840 -0.003039 0.002023 16.85377 15.90325 5.56557 0.002704 -0.004104 0.001010 20.18231 16.39022 5.11022 0.000234 0.000671 -0.001164 16.09000 9.13323 3.26369 0.000256 -0.000483 0.000790 18.39615 9.49329 2.53119 -0.006341 0.004660 0.002743 17.18504 5.46883 5.61017 0.002616 0.007700 -0.003784 15.48284 7.24225 5.34149 0.012184 -0.006002 -0.000652 19.81003 7.22521 6.18157 0.002052 0.001456 -0.006074 19.64544 5.67448 4.29704 0.008235 0.006949 0.000207 21.16045 8.84379 4.40648 0.001521 -0.007216 -0.009856 20.85238 8.08636 2.94125 -0.000180 0.006185 -0.008854 15.20390 6.08709 2.77387 0.011216 -0.005991 0.018252 16.39133 4.91307 2.87941 -0.004446 0.014593 0.015019 ----------------------------------------------------------------------------------- total drift: 0.005879 0.084740 0.019462 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7167860454 eV energy without entropy= -383.7593551233 energy(sigma->0) = -383.73097574 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.666 0.958 0.333 1.957 8 0.673 0.961 0.317 1.950 9 0.673 0.965 0.274 1.912 10 0.679 0.981 0.236 1.896 11 0.680 0.981 0.236 1.896 12 0.664 0.956 0.334 1.954 13 0.672 0.959 0.317 1.949 14 0.671 0.965 0.278 1.914 15 0.678 0.982 0.237 1.898 16 0.679 0.979 0.239 1.896 17 1.245 2.946 0.011 4.201 18 1.233 2.980 0.004 4.218 19 1.244 2.945 0.010 4.199 20 1.246 2.941 0.011 4.198 21 1.243 2.944 0.010 4.197 22 1.230 2.991 0.004 4.225 23 1.241 2.954 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.976 2.187 0.006 3.168 26 0.961 2.240 0.014 3.215 27 0.964 2.231 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.960 2.245 0.014 3.218 30 0.963 2.236 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 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 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 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 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 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 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 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 0.161 0.004 0.000 0.165 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 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508471. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 323.276 User time (sec): 317.038 System time (sec): 6.238 Elapsed time (sec): 323.488 Maximum memory used (kb): 2903748. Average memory used (kb): N/A Minor page faults: 268709 Major page faults: 0 Voluntary context switches: 4521