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 13:21:26 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 0.202 0.529 0.310- 31 1.11 32 1.11 8 1.86 7 1.88 2 0.256 0.401 0.255- 36 1.09 34 1.09 35 1.10 7 1.87 3 0.125 0.457 0.206- 38 1.11 37 1.11 39 1.12 8 1.90 4 0.658 0.633 0.506- 53 1.10 52 1.11 13 1.84 12 1.89 5 0.562 0.580 0.504- 55 1.10 56 1.10 57 1.10 12 1.84 6 0.609 0.772 0.511- 58 1.11 59 1.11 60 1.12 13 1.88 7 0.256 0.495 0.266- 17 1.67 18 1.67 2 1.87 1 1.88 8 0.156 0.539 0.227- 19 1.68 20 1.71 1 1.86 3 1.90 9 0.347 0.543 0.340- 43 1.49 42 1.50 18 1.68 25 1.79 10 0.436 0.478 0.339- 44 1.51 45 1.54 27 1.76 25 1.77 11 0.361 0.423 0.467- 47 1.45 46 1.45 26 1.70 25 1.78 12 0.617 0.572 0.454- 21 1.66 22 1.67 5 1.84 4 1.89 13 0.655 0.719 0.464- 24 1.66 23 1.69 4 1.84 6 1.88 14 0.647 0.417 0.450- 63 1.49 64 1.49 22 1.64 28 1.71 15 0.584 0.315 0.386- 65 1.48 66 1.52 30 1.71 28 1.78 16 0.578 0.368 0.576- 67 1.49 68 1.50 28 1.68 29 1.81 17 0.271 0.535 0.173- 33 1.01 7 1.67 18 0.294 0.516 0.343- 7 1.67 9 1.68 19 0.181 0.566 0.134- 40 0.96 8 1.68 20 0.117 0.600 0.243- 41 0.92 8 1.71 21 0.616 0.582 0.345- 54 0.98 12 1.66 22 0.634 0.494 0.478- 14 1.64 12 1.67 23 0.643 0.714 0.354- 61 0.99 13 1.69 24 0.704 0.755 0.480- 62 1.01 13 1.66 25 0.381 0.476 0.379- 10 1.77 11 1.78 9 1.79 26 0.335 0.465 0.550- 49 1.00 48 1.04 11 1.70 27 0.456 0.560 0.342- 50 0.99 51 1.09 10 1.76 28 0.603 0.366 0.475- 16 1.68 14 1.71 15 1.78 29 0.616 0.385 0.666- 69 0.98 70 1.00 16 1.81 30 0.620 0.254 0.350- 72 1.03 71 1.08 15 1.71 31 0.190 0.497 0.366- 1 1.11 32 0.209 0.580 0.335- 1 1.11 33 0.243 0.546 0.137- 17 1.01 34 0.251 0.380 0.322- 2 1.09 35 0.288 0.384 0.229- 2 1.10 36 0.229 0.384 0.212- 2 1.09 37 0.098 0.461 0.156- 3 1.11 38 0.111 0.437 0.269- 3 1.11 39 0.150 0.420 0.182- 3 1.12 40 0.164 0.585 0.087- 19 0.96 41 0.092 0.592 0.275- 20 0.92 42 0.362 0.559 0.247- 9 1.50 43 0.348 0.602 0.402- 9 1.49 44 0.461 0.429 0.395- 10 1.51 45 0.439 0.459 0.240- 10 1.54 46 0.330 0.376 0.428- 11 1.45 47 0.400 0.392 0.505- 11 1.45 48 0.303 0.483 0.543- 26 1.04 49 0.352 0.491 0.596- 26 1.00 50 0.480 0.572 0.299- 27 0.99 51 0.461 0.580 0.409- 27 1.09 52 0.652 0.634 0.579- 4 1.11 53 0.691 0.612 0.498- 4 1.10 54 0.628 0.626 0.326- 21 0.98 55 0.564 0.567 0.576- 5 1.10 56 0.539 0.544 0.471- 5 1.10 57 0.548 0.631 0.497- 5 1.10 58 0.608 0.821 0.478- 6 1.11 59 0.608 0.778 0.585- 6 1.11 60 0.577 0.746 0.490- 6 1.12 61 0.656 0.750 0.316- 23 0.99 62 0.705 0.796 0.519- 24 1.01 63 0.659 0.413 0.354- 14 1.49 64 0.687 0.401 0.506- 14 1.49 65 0.543 0.281 0.417- 15 1.48 66 0.576 0.359 0.305- 15 1.52 67 0.544 0.422 0.584- 16 1.49 68 0.558 0.301 0.594- 16 1.50 69 0.622 0.430 0.686- 29 0.98 70 0.641 0.353 0.678- 29 1.00 71 0.648 0.267 0.308- 30 1.08 72 0.632 0.220 0.397- 30 1.03 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) 0.201524590 0.529018210 0.309636920 0.255640250 0.401465720 0.255364970 0.124965990 0.457320770 0.206006990 0.657509270 0.632917410 0.506218000 0.561656790 0.579769580 0.504471890 0.608527890 0.771528580 0.511059810 0.255801870 0.494762990 0.266249720 0.155887680 0.538599720 0.226564440 0.346851530 0.543036010 0.339953430 0.436113820 0.477857340 0.338704010 0.360989040 0.422867990 0.466993360 0.617265060 0.571646530 0.454217540 0.654774320 0.719309600 0.463814890 0.647203120 0.417405140 0.450159030 0.584398030 0.314591390 0.385667630 0.578016490 0.367893800 0.575541690 0.270634080 0.535135530 0.173425430 0.293806330 0.515683950 0.342744560 0.181472220 0.565512030 0.133612020 0.117484310 0.600289990 0.243365380 0.615727380 0.582157520 0.344785760 0.634483220 0.494334200 0.478105760 0.643103470 0.713955100 0.353891870 0.704286660 0.754515930 0.479960560 0.380738610 0.475520140 0.379448280 0.334765200 0.465411900 0.549951910 0.456029740 0.560458030 0.341823220 0.603084990 0.366269650 0.475153170 0.616356360 0.384655590 0.665593980 0.620340750 0.253504860 0.350092310 0.190434010 0.497315600 0.366026650 0.208877750 0.579946630 0.335382980 0.243067920 0.546354090 0.137285110 0.251200350 0.379984910 0.321674940 0.287672720 0.384154950 0.228556290 0.229066080 0.384079270 0.211718310 0.097648440 0.460945240 0.156170030 0.110597740 0.437466890 0.268852570 0.149663730 0.419519550 0.182406310 0.163604760 0.584639350 0.087268970 0.091826720 0.591853570 0.274545190 0.362362050 0.559344770 0.247196320 0.348226930 0.601587230 0.401698790 0.461443640 0.428788610 0.395465430 0.439467300 0.459197880 0.239557180 0.329538510 0.375715230 0.428316180 0.400340090 0.391594070 0.504666180 0.302524140 0.483192260 0.543477480 0.352285330 0.490943810 0.595656520 0.479750700 0.572438070 0.299288570 0.461291520 0.579857170 0.408705670 0.651651220 0.634043940 0.579153990 0.691238440 0.611524060 0.498477900 0.627815550 0.625585260 0.325916090 0.564296470 0.566963490 0.575602520 0.539145890 0.544485940 0.470525840 0.548433020 0.631003440 0.497207670 0.608279630 0.821185120 0.477863660 0.608354890 0.777583650 0.584914520 0.577066530 0.745884420 0.489743720 0.655577270 0.749688580 0.315858700 0.704715830 0.795895550 0.518763650 0.659266220 0.413482020 0.354245180 0.686712860 0.400651210 0.505810660 0.543140470 0.281282170 0.416835760 0.575815100 0.359057230 0.305132290 0.544170740 0.422083710 0.584165240 0.558219450 0.300729310 0.594438600 0.622103500 0.430213550 0.686123310 0.641121970 0.352626140 0.677826190 0.647982980 0.266904410 0.307884590 0.632240230 0.220114560 0.396823000 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) 0.20152459 0.52901821 0.30963692 0.25564025 0.40146572 0.25536497 0.12496599 0.45732077 0.20600699 0.65750927 0.63291741 0.50621800 0.56165679 0.57976958 0.50447189 0.60852789 0.77152858 0.51105981 0.25580187 0.49476299 0.26624972 0.15588768 0.53859972 0.22656444 0.34685153 0.54303601 0.33995343 0.43611382 0.47785734 0.33870401 0.36098904 0.42286799 0.46699336 0.61726506 0.57164653 0.45421754 0.65477432 0.71930960 0.46381489 0.64720312 0.41740514 0.45015903 0.58439803 0.31459139 0.38566763 0.57801649 0.36789380 0.57554169 0.27063408 0.53513553 0.17342543 0.29380633 0.51568395 0.34274456 0.18147222 0.56551203 0.13361202 0.11748431 0.60028999 0.24336538 0.61572738 0.58215752 0.34478576 0.63448322 0.49433420 0.47810576 0.64310347 0.71395510 0.35389187 0.70428666 0.75451593 0.47996056 0.38073861 0.47552014 0.37944828 0.33476520 0.46541190 0.54995191 0.45602974 0.56045803 0.34182322 0.60308499 0.36626965 0.47515317 0.61635636 0.38465559 0.66559398 0.62034075 0.25350486 0.35009231 0.19043401 0.49731560 0.36602665 0.20887775 0.57994663 0.33538298 0.24306792 0.54635409 0.13728511 0.25120035 0.37998491 0.32167494 0.28767272 0.38415495 0.22855629 0.22906608 0.38407927 0.21171831 0.09764844 0.46094524 0.15617003 0.11059774 0.43746689 0.26885257 0.14966373 0.41951955 0.18240631 0.16360476 0.58463935 0.08726897 0.09182672 0.59185357 0.27454519 0.36236205 0.55934477 0.24719632 0.34822693 0.60158723 0.40169879 0.46144364 0.42878861 0.39546543 0.43946730 0.45919788 0.23955718 0.32953851 0.37571523 0.42831618 0.40034009 0.39159407 0.50466618 0.30252414 0.48319226 0.54347748 0.35228533 0.49094381 0.59565652 0.47975070 0.57243807 0.29928857 0.46129152 0.57985717 0.40870567 0.65165122 0.63404394 0.57915399 0.69123844 0.61152406 0.49847790 0.62781555 0.62558526 0.32591609 0.56429647 0.56696349 0.57560252 0.53914589 0.54448594 0.47052584 0.54843302 0.63100344 0.49720767 0.60827963 0.82118512 0.47786366 0.60835489 0.77758365 0.58491452 0.57706653 0.74588442 0.48974372 0.65557727 0.74968858 0.31585870 0.70471583 0.79589555 0.51876365 0.65926622 0.41348202 0.35424518 0.68671286 0.40065121 0.50581066 0.54314047 0.28128217 0.41683576 0.57581510 0.35905723 0.30513229 0.54417074 0.42208371 0.58416524 0.55821945 0.30072931 0.59443860 0.62210350 0.43021355 0.68612331 0.64112197 0.35262614 0.67782619 0.64798298 0.26690441 0.30788459 0.63224023 0.22011456 0.39682300 position of ions in cartesian coordinates (Angst): 6.04573770 10.58036420 4.64455380 7.66920750 8.02931440 3.83047455 3.74897970 9.14641540 3.09010485 19.72527810 12.65834820 7.59327000 16.84970370 11.59539160 7.56707835 18.25583670 15.43057160 7.66589715 7.67405610 9.89525980 3.99374580 4.67663040 10.77199440 3.39846660 10.40554590 10.86072020 5.09930145 13.08341460 9.55714680 5.08056015 10.82967120 8.45735980 7.00490040 18.51795180 11.43293060 6.81326310 19.64322960 14.38619200 6.95722335 19.41609360 8.34810280 6.75238545 17.53194090 6.29182780 5.78501445 17.34049470 7.35787600 8.63312535 8.11902240 10.70271060 2.60138145 8.81418990 10.31367900 5.14116840 5.44416660 11.31024060 2.00418030 3.52452930 12.00579980 3.65048070 18.47182140 11.64315040 5.17178640 19.03449660 9.88668400 7.17158640 19.29310410 14.27910200 5.30837805 21.12859980 15.09031860 7.19940840 11.42215830 9.51040280 5.69172420 10.04295600 9.30823800 8.24927865 13.68089220 11.20916060 5.12734830 18.09254970 7.32539300 7.12729755 18.49069080 7.69311180 9.98390970 18.61022250 5.07009720 5.25138465 5.71302030 9.94631200 5.49039975 6.26633250 11.59893260 5.03074470 7.29203760 10.92708180 2.05927665 7.53601050 7.59969820 4.82512410 8.63018160 7.68309900 3.42834435 6.87198240 7.68158540 3.17577465 2.92945320 9.21890480 2.34255045 3.31793220 8.74933780 4.03278855 4.48991190 8.39039100 2.73609465 4.90814280 11.69278700 1.30903455 2.75480160 11.83707140 4.11817785 10.87086150 11.18689540 3.70794480 10.44680790 12.03174460 6.02548185 13.84330920 8.57577220 5.93198145 13.18401900 9.18395760 3.59335770 9.88615530 7.51430460 6.42474270 12.01020270 7.83188140 7.56999270 9.07572420 9.66384520 8.15216220 10.56855990 9.81887620 8.93484780 14.39252100 11.44876140 4.48932855 13.83874560 11.59714340 6.13058505 19.54953660 12.68087880 8.68730985 20.73715320 12.23048120 7.47716850 18.83446650 12.51170520 4.88874135 16.92889410 11.33926980 8.63403780 16.17437670 10.88971880 7.05788760 16.45299060 12.62006880 7.45811505 18.24838890 16.42370240 7.16795490 18.25064670 15.55167300 8.77371780 17.31199590 14.91768840 7.34615580 19.66731810 14.99377160 4.73788050 21.14147490 15.91791100 7.78145475 19.77798660 8.26964040 5.31367770 20.60138580 8.01302420 7.58715990 16.29421410 5.62564340 6.25253640 17.27445300 7.18114460 4.57698435 16.32512220 8.44167420 8.76247860 16.74658350 6.01458620 8.91657900 18.66310500 8.60427100 10.29184965 19.23365910 7.05252280 10.16739285 19.43948940 5.33808820 4.61826885 18.96720690 4.40229120 5.95234500 -------------------------------------------------------------------------------------------------------- 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 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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 2391 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1439903E+04 (-0.4414772E+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 = 13822.73391898 -Hartree energ DENC = -19352.69151577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.22530340 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03193326 eigenvalues EBANDS = -1099.24676931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1439.90282276 eV energy without entropy = 1439.87088949 energy(sigma->0) = 1439.89217834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1212058E+04 (-0.1135012E+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 = 13822.73391898 -Hartree energ DENC = -19352.69151577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.22530340 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03375145 eigenvalues EBANDS = -2311.30678273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.84462752 eV energy without entropy = 227.81087607 energy(sigma->0) = 227.83337704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5905321E+03 (-0.5868326E+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 = 13822.73391898 -Hartree energ DENC = -19352.69151577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.22530340 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01708798 eigenvalues EBANDS = -2901.82217021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.68742343 eV energy without entropy = -362.70451141 energy(sigma->0) = -362.69311942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6929628E+02 (-0.6901419E+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 = 13822.73391898 -Hartree energ DENC = -19352.69151577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.22530340 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02561193 eigenvalues EBANDS = -2971.12697574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.98370500 eV energy without entropy = -432.00931694 energy(sigma->0) = -431.99224232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1540281E+01 (-0.1537562E+01) number of electron 184.0000069 magnetization augmentation part 8.2485585 magnetization Broyden mixing: rms(total) = 0.42262E+01 rms(broyden)= 0.42237E+01 rms(prec ) = 0.43869E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -19352.69151577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.22530340 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02655574 eigenvalues EBANDS = -2972.66820042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52398588 eV energy without entropy = -433.55054162 energy(sigma->0) = -433.53283779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4554220E+02 (-0.1482823E+02) number of electron 184.0000047 magnetization augmentation part 6.3439993 magnetization Broyden mixing: rms(total) = 0.20677E+01 rms(broyden)= 0.20670E+01 rms(prec ) = 0.21056E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1402 1.1402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -19779.05219937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.37900449 PAW double counting = 10029.44622182 -9883.88219708 entropy T*S EENTRO = 0.03217393 eigenvalues EBANDS = -2520.88041613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.98178778 eV energy without entropy = -388.01396170 energy(sigma->0) = -387.99251242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3358932E+01 (-0.1280292E+01) number of electron 184.0000046 magnetization augmentation part 6.0593815 magnetization Broyden mixing: rms(total) = 0.10378E+01 rms(broyden)= 0.10375E+01 rms(prec ) = 0.10631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 1.2722 1.2722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -19917.40256350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.32691788 PAW double counting = 14784.21652525 -14639.31237602 entropy T*S EENTRO = 0.02340513 eigenvalues EBANDS = -2386.45038933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.62285602 eV energy without entropy = -384.64626115 energy(sigma->0) = -384.63065773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1458111E+01 (-0.1994024E+00) number of electron 184.0000046 magnetization augmentation part 6.1506229 magnetization Broyden mixing: rms(total) = 0.43756E+00 rms(broyden)= 0.43752E+00 rms(prec ) = 0.45640E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 2.2912 1.0705 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -19989.53742942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.25192192 PAW double counting = 16873.97007282 -16729.26717058 entropy T*S EENTRO = 0.01737545 eigenvalues EBANDS = -2316.57513991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16474514 eV energy without entropy = -383.18212059 energy(sigma->0) = -383.17053696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6029103E+00 (-0.6546426E-01) number of electron 184.0000046 magnetization augmentation part 6.1241510 magnetization Broyden mixing: rms(total) = 0.91218E-01 rms(broyden)= 0.91145E-01 rms(prec ) = 0.11158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 2.2897 1.0045 1.0045 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20074.90660518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.53462757 PAW double counting = 18564.78504823 -18420.38148836 entropy T*S EENTRO = 0.02988149 eigenvalues EBANDS = -2234.59892313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56183480 eV energy without entropy = -382.59171630 energy(sigma->0) = -382.57179530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4941000E-01 (-0.9839682E-02) number of electron 184.0000046 magnetization augmentation part 6.1119779 magnetization Broyden mixing: rms(total) = 0.71049E-01 rms(broyden)= 0.71027E-01 rms(prec ) = 0.88026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3498 2.1822 1.5688 1.0889 1.0889 0.8203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20094.92566429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.04260984 PAW double counting = 18604.62585904 -18460.17988863 entropy T*S EENTRO = 0.03016692 eigenvalues EBANDS = -2215.08113226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51242481 eV energy without entropy = -382.54259173 energy(sigma->0) = -382.52248045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2885409E-01 (-0.4142911E-02) number of electron 184.0000046 magnetization augmentation part 6.1128775 magnetization Broyden mixing: rms(total) = 0.64460E-01 rms(broyden)= 0.64326E-01 rms(prec ) = 0.79160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 2.1493 1.8927 1.1902 1.1902 0.9789 0.4979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20113.18646903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.33508223 PAW double counting = 18587.76552505 -18443.24011102 entropy T*S EENTRO = 0.03695336 eigenvalues EBANDS = -2197.17017588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.48357072 eV energy without entropy = -382.52052407 energy(sigma->0) = -382.49588850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1203827E-01 (-0.2071578E-01) number of electron 184.0000045 magnetization augmentation part 6.1113339 magnetization Broyden mixing: rms(total) = 0.74261E-01 rms(broyden)= 0.73957E-01 rms(prec ) = 0.87029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3208 2.4614 2.4614 1.0936 1.0936 0.9185 0.9185 0.2987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20127.84624264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.62036967 PAW double counting = 18600.89274026 -18456.33182661 entropy T*S EENTRO = 0.03287848 eigenvalues EBANDS = -2182.81507619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.47153245 eV energy without entropy = -382.50441093 energy(sigma->0) = -382.48249195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1807812E-01 (-0.5008164E-02) number of electron 184.0000046 magnetization augmentation part 6.1089957 magnetization Broyden mixing: rms(total) = 0.20775E-01 rms(broyden)= 0.20515E-01 rms(prec ) = 0.31843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3633 2.8131 2.6297 1.0491 1.0491 1.0998 1.0998 0.8731 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20142.86735876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87594124 PAW double counting = 18590.48733130 -18445.89584617 entropy T*S EENTRO = 0.03569865 eigenvalues EBANDS = -2168.06484516 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45345433 eV energy without entropy = -382.48915298 energy(sigma->0) = -382.46535388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4528260E-02 (-0.1327144E-02) number of electron 184.0000046 magnetization augmentation part 6.1049496 magnetization Broyden mixing: rms(total) = 0.21229E-01 rms(broyden)= 0.21169E-01 rms(prec ) = 0.27843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 3.1336 2.5452 1.3433 1.3433 0.9559 0.9559 0.9418 0.9418 0.2968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20157.06360856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04927667 PAW double counting = 18566.33493409 -18421.72429836 entropy T*S EENTRO = 0.03688630 eigenvalues EBANDS = -2154.06679731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.45798259 eV energy without entropy = -382.49486889 energy(sigma->0) = -382.47027803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1043322E-01 (-0.4889127E-03) number of electron 184.0000045 magnetization augmentation part 6.1048680 magnetization Broyden mixing: rms(total) = 0.14251E-01 rms(broyden)= 0.14187E-01 rms(prec ) = 0.19001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 3.7342 2.4653 1.8788 1.1946 1.1946 1.0088 1.0088 0.8752 0.8752 0.2971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20166.50965754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12287518 PAW double counting = 18550.10123794 -18405.48444473 entropy T*S EENTRO = 0.03581029 eigenvalues EBANDS = -2144.70986153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.46841581 eV energy without entropy = -382.50422610 energy(sigma->0) = -382.48035257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1055406E-01 (-0.3070236E-03) number of electron 184.0000046 magnetization augmentation part 6.1048753 magnetization Broyden mixing: rms(total) = 0.11490E-01 rms(broyden)= 0.11439E-01 rms(prec ) = 0.14172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4957 4.5294 2.5113 2.2742 1.1554 1.1554 1.0250 1.0250 0.9243 0.7780 0.7780 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20175.44126307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18890675 PAW double counting = 18538.77711625 -18394.15698487 entropy T*S EENTRO = 0.03725028 eigenvalues EBANDS = -2135.85961979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.47896987 eV energy without entropy = -382.51622014 energy(sigma->0) = -382.49138663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6349378E-02 (-0.1352900E-03) number of electron 184.0000045 magnetization augmentation part 6.1051089 magnetization Broyden mixing: rms(total) = 0.69743E-02 rms(broyden)= 0.69387E-02 rms(prec ) = 0.86809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 5.0467 2.4844 2.3373 1.1471 1.1471 0.9818 0.9818 0.9789 0.8522 0.8005 0.8005 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20179.43130351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20381848 PAW double counting = 18533.54264623 -18388.92007324 entropy T*S EENTRO = 0.03612843 eigenvalues EBANDS = -2131.89216021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.48531925 eV energy without entropy = -382.52144768 energy(sigma->0) = -382.49736206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5136114E-02 (-0.3703450E-04) number of electron 184.0000046 magnetization augmentation part 6.1051807 magnetization Broyden mixing: rms(total) = 0.42851E-02 rms(broyden)= 0.42822E-02 rms(prec ) = 0.57063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5568 5.4985 2.5500 2.3551 1.4677 1.4677 1.2831 0.9930 0.9930 0.9548 0.9548 0.7115 0.7115 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20181.35664831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20995101 PAW double counting = 18535.43763988 -18390.81400306 entropy T*S EENTRO = 0.03640199 eigenvalues EBANDS = -2129.97942145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.49045536 eV energy without entropy = -382.52685735 energy(sigma->0) = -382.50258936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1066866E-01 (-0.7873270E-04) number of electron 184.0000045 magnetization augmentation part 6.1042805 magnetization Broyden mixing: rms(total) = 0.27521E-02 rms(broyden)= 0.27507E-02 rms(prec ) = 0.35566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6292 6.4887 3.0742 2.3444 1.9480 1.2481 1.2481 0.9933 0.9933 0.8992 0.8992 0.8849 0.7451 0.7451 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20183.33227450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20500685 PAW double counting = 18545.04914953 -18400.42614871 entropy T*S EENTRO = 0.03623494 eigenvalues EBANDS = -2128.00871670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.50112402 eV energy without entropy = -382.53735896 energy(sigma->0) = -382.51320233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3977940E-02 (-0.1630183E-04) number of electron 184.0000046 magnetization augmentation part 6.1043391 magnetization Broyden mixing: rms(total) = 0.19938E-02 rms(broyden)= 0.19936E-02 rms(prec ) = 0.25025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6584 6.9347 3.2776 2.3623 1.9811 1.1323 1.1323 1.2620 1.2620 0.9619 0.9619 0.9468 0.9468 0.7084 0.7084 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20184.33259336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20009431 PAW double counting = 18545.58422047 -18400.96060361 entropy T*S EENTRO = 0.03617991 eigenvalues EBANDS = -2127.00802424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.50510196 eV energy without entropy = -382.54128187 energy(sigma->0) = -382.51716193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3166563E-02 (-0.2276636E-04) number of electron 184.0000046 magnetization augmentation part 6.1047931 magnetization Broyden mixing: rms(total) = 0.13397E-02 rms(broyden)= 0.13383E-02 rms(prec ) = 0.16787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6811 7.3951 3.6487 2.3038 2.3038 1.1081 1.1081 1.2142 1.2142 0.2972 1.0617 1.0617 0.9473 0.9473 0.8556 0.7155 0.7155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20184.62519107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19314032 PAW double counting = 18545.22486766 -18400.60071022 entropy T*S EENTRO = 0.03617225 eigenvalues EBANDS = -2126.71217204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.50826852 eV energy without entropy = -382.54444077 energy(sigma->0) = -382.52032594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1519279E-02 (-0.4409172E-05) number of electron 184.0000046 magnetization augmentation part 6.1046138 magnetization Broyden mixing: rms(total) = 0.10175E-02 rms(broyden)= 0.10164E-02 rms(prec ) = 0.12597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7500 7.8843 3.9959 2.4954 2.4954 1.4765 1.4765 1.1452 1.1452 1.0578 1.0578 0.9565 0.9565 0.9303 0.9303 0.7246 0.7246 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20184.82612667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19215245 PAW double counting = 18546.64849361 -18402.02473899 entropy T*S EENTRO = 0.03622249 eigenvalues EBANDS = -2126.51141527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.50978780 eV energy without entropy = -382.54601029 energy(sigma->0) = -382.52186196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1406062E-02 (-0.8870176E-05) number of electron 184.0000046 magnetization augmentation part 6.1045121 magnetization Broyden mixing: rms(total) = 0.58916E-03 rms(broyden)= 0.58781E-03 rms(prec ) = 0.72236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7870 8.1123 4.8025 2.5427 2.5427 1.9244 1.0968 1.0968 1.2838 1.2838 0.2972 1.0262 1.0262 0.9567 0.9567 0.8866 0.8866 0.7223 0.7223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20184.91627697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18927877 PAW double counting = 18546.09525124 -18401.47109015 entropy T*S EENTRO = 0.03621835 eigenvalues EBANDS = -2126.42019967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51119386 eV energy without entropy = -382.54741221 energy(sigma->0) = -382.52326664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5044846E-03 (-0.1719950E-05) number of electron 184.0000046 magnetization augmentation part 6.1044961 magnetization Broyden mixing: rms(total) = 0.33566E-03 rms(broyden)= 0.33537E-03 rms(prec ) = 0.43487E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8030 8.4073 4.9452 2.6882 2.6882 1.8830 1.1582 1.1582 1.3143 1.2492 1.2492 0.2972 1.0846 1.0846 0.9182 0.9182 0.8827 0.8827 0.7240 0.7240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20184.94583466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18862611 PAW double counting = 18545.99007712 -18401.36622677 entropy T*S EENTRO = 0.03622979 eigenvalues EBANDS = -2126.39019452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51169835 eV energy without entropy = -382.54792814 energy(sigma->0) = -382.52377494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2391524E-03 (-0.1327459E-05) number of electron 184.0000046 magnetization augmentation part 6.1045718 magnetization Broyden mixing: rms(total) = 0.47862E-03 rms(broyden)= 0.47810E-03 rms(prec ) = 0.52486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8072 8.3884 5.4378 2.9129 2.6376 2.0079 1.0809 1.0809 1.4617 1.3033 1.3033 0.2972 1.0241 1.0241 1.0831 0.9467 0.9467 0.8792 0.8792 0.7246 0.7246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20184.96752174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18817337 PAW double counting = 18545.32351809 -18400.69949204 entropy T*S EENTRO = 0.03620499 eigenvalues EBANDS = -2126.36844473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51193750 eV energy without entropy = -382.54814248 energy(sigma->0) = -382.52400583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1227028E-03 (-0.3513528E-06) number of electron 184.0000046 magnetization augmentation part 6.1045475 magnetization Broyden mixing: rms(total) = 0.28706E-03 rms(broyden)= 0.28686E-03 rms(prec ) = 0.32008E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8329 8.5716 5.7018 3.1627 2.4590 2.4590 1.7019 1.1076 1.1076 1.2858 1.2858 1.1160 1.1160 0.2972 1.0435 1.0435 0.9380 0.9380 0.8527 0.8527 0.7248 0.7248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20184.98326345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18854282 PAW double counting = 18545.41514601 -18400.79121282 entropy T*S EENTRO = 0.03621805 eigenvalues EBANDS = -2126.35311537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51206020 eV energy without entropy = -382.54827825 energy(sigma->0) = -382.52413288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7560433E-04 (-0.6961394E-06) number of electron 184.0000046 magnetization augmentation part 6.1044662 magnetization Broyden mixing: rms(total) = 0.26354E-03 rms(broyden)= 0.26318E-03 rms(prec ) = 0.28188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8278 8.5657 5.9539 3.3452 2.4856 2.2971 1.9217 1.0828 1.0828 1.2223 1.2223 0.2972 1.3014 1.3014 1.0633 1.0633 0.9562 0.9562 0.7250 0.7250 0.9486 0.8475 0.8475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20185.00415053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18906005 PAW double counting = 18545.70733259 -18401.08349421 entropy T*S EENTRO = 0.03621801 eigenvalues EBANDS = -2126.33272630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51213581 eV energy without entropy = -382.54835382 energy(sigma->0) = -382.52420848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3200971E-04 (-0.1674656E-06) number of electron 184.0000046 magnetization augmentation part 6.1044735 magnetization Broyden mixing: rms(total) = 0.17131E-03 rms(broyden)= 0.17128E-03 rms(prec ) = 0.18444E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8856 8.7239 6.3906 4.0038 2.6337 2.6337 2.1802 1.0844 1.0844 0.2972 1.3265 1.3265 1.1933 1.1933 1.1563 1.1563 0.9472 0.9472 0.7247 0.7247 0.9195 0.9195 0.9164 0.8850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20185.00620576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18887026 PAW double counting = 18545.67887739 -18401.05497229 entropy T*S EENTRO = 0.03622314 eigenvalues EBANDS = -2126.33058513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51216782 eV energy without entropy = -382.54839096 energy(sigma->0) = -382.52424220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2714045E-04 (-0.1916465E-06) number of electron 184.0000046 magnetization augmentation part 6.1045033 magnetization Broyden mixing: rms(total) = 0.66446E-04 rms(broyden)= 0.66218E-04 rms(prec ) = 0.74425E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8617 8.7852 6.5192 4.1765 2.6165 2.6165 2.0098 1.0785 1.0785 1.2098 1.2098 1.3639 1.3639 0.2972 1.2826 1.0289 1.0289 1.0140 1.0140 0.9314 0.9314 0.7247 0.7247 0.8377 0.8377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20185.01113118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18876409 PAW double counting = 18545.68785270 -18401.06390281 entropy T*S EENTRO = 0.03622136 eigenvalues EBANDS = -2126.32562369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51219496 eV energy without entropy = -382.54841632 energy(sigma->0) = -382.52426874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4847499E-05 (-0.3690347E-07) number of electron 184.0000046 magnetization augmentation part 6.1045033 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13822.73391898 -Hartree energ DENC = -20185.01222747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18877198 PAW double counting = 18545.63395881 -18401.01002605 entropy T*S EENTRO = 0.03621904 eigenvalues EBANDS = -2126.32452068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51219980 eV energy without entropy = -382.54841885 energy(sigma->0) = -382.52427282 -------------------------------------------------------------------------------------------------------- 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 -57.7409 2 -57.5261 3 -57.9872 4 -57.6214 5 -57.5215 6 -58.0457 7 -93.1194 8 -93.6526 9 -93.0507 10 -92.7607 11 -92.6702 12 -93.1197 13 -93.5748 14 -93.1615 15 -93.0828 16 -92.8870 17 -79.3182 18 -79.5161 19 -80.4568 20 -80.1235 21 -79.4682 22 -79.6967 23 -80.5363 24 -80.3375 25 -71.7378 26 -72.2462 27 -72.0961 28 -72.1745 29 -72.0181 30 -72.5801 31 -41.7899 32 -41.6626 33 -43.0175 34 -41.4082 35 -41.2938 36 -41.4894 37 -41.6258 38 -41.6817 39 -41.5977 40 -44.9156 41 -45.3307 42 -39.7015 43 -39.7505 44 -39.6166 45 -39.5308 46 -39.9423 47 -40.0194 48 -42.7867 49 -43.1279 50 -43.1477 51 -42.2419 52 -41.7305 53 -41.6534 54 -43.4639 55 -41.3888 56 -41.3066 57 -41.4208 58 -41.7506 59 -41.6933 60 -41.6401 61 -44.6728 62 -44.3356 63 -40.1598 64 -39.8042 65 -40.1130 66 -39.8628 67 -39.8309 68 -39.8529 69 -43.2052 70 -42.9696 71 -42.7331 72 -43.1150 E-fermi : -5.0042 XC(G=0): -1.0401 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0584 2.00000 2 -24.9683 2.00000 3 -24.5151 2.00000 4 -24.4141 2.00000 5 -24.0534 2.00000 6 -23.8369 2.00000 7 -23.5656 2.00000 8 -23.2636 2.00000 9 -20.6406 2.00000 10 -20.4020 2.00000 11 -20.2827 2.00000 12 -20.0955 2.00000 13 -19.8095 2.00000 14 -19.1232 2.00000 15 -17.2514 2.00000 16 -17.2236 2.00000 17 -16.7645 2.00000 18 -16.6937 2.00000 19 -16.3636 2.00000 20 -16.3569 2.00000 21 -13.6438 2.00000 22 -13.6199 2.00000 23 -13.2835 2.00000 24 -12.9730 2.00000 25 -12.9514 2.00000 26 -12.6954 2.00000 27 -12.5550 2.00000 28 -12.5105 2.00000 29 -12.2851 2.00000 30 -11.8477 2.00000 31 -11.6660 2.00000 32 -11.4417 2.00000 33 -11.4400 2.00000 34 -11.4042 2.00000 35 -11.2855 2.00000 36 -11.1794 2.00000 37 -10.5692 2.00000 38 -10.3890 2.00000 39 -10.1872 2.00000 40 -10.1828 2.00000 41 -10.0245 2.00000 42 -9.8651 2.00000 43 -9.8549 2.00000 44 -9.8493 2.00000 45 -9.6740 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98 -0.1674 -0.00000 99 -0.0715 -0.00000 100 -0.0220 -0.00000 101 0.1379 -0.00000 102 0.2079 -0.00000 103 0.2544 -0.00000 104 0.3225 0.00000 105 0.3490 0.00000 106 0.3688 0.00000 107 0.4301 0.00000 108 0.4933 0.00000 109 0.5089 0.00000 110 0.5683 0.00000 111 0.6103 0.00000 112 0.6359 0.00000 113 0.6600 0.00000 114 0.6802 0.00000 115 0.7355 0.00000 116 0.7603 0.00000 117 0.7797 0.00000 118 0.8056 0.00000 119 0.8234 0.00000 120 0.8455 0.00000 121 0.8815 0.00000 122 0.9066 0.00000 123 0.9118 0.00000 124 0.9793 0.00000 125 1.0365 0.00000 126 1.0596 0.00000 127 1.0805 0.00000 128 1.0940 0.00000 129 1.1172 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 10.189 13.549 0.001 0.003 -0.001 -0.003 -0.009 0.004 13.549 18.016 0.001 0.004 -0.002 -0.004 -0.012 0.006 0.001 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5093.14828 3586.12041 5143.45272 526.81686 -490.10685 1396.34817 Hartree 7077.26882 5725.99674 7381.74796 438.99938 -410.24764 1363.37449 E(xc) -722.63721 -722.96605 -722.73291 0.27214 -0.27773 0.03442 Local -14156.00894-11308.52386-14491.79841 -955.48195 880.08026 -2762.69143 n-local -63.68878 -62.39442 -62.78547 -0.66123 -0.33362 -2.81053 augment 10.39682 10.30012 9.76491 -0.60134 1.41607 -0.00753 Kinetic 2736.81215 2744.04436 2712.15637 -7.92969 19.97235 1.36119 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.9461225 -14.6599596 -17.4320775 1.4141782 0.5028396 -4.3912192 in kB -2.1266452 -2.6097617 -3.1032533 0.2517516 0.0895154 -0.7817235 external PRESSURE = -2.6132200 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.704559 0.493040 0.140792 4.67663 10.77199 3.39847 -1.118535 0.351712 -0.391399 10.40555 10.86072 5.09930 -0.077173 -1.034370 0.260922 13.08341 9.55715 5.08056 -0.324272 0.168743 -0.244439 10.82967 8.45736 7.00490 0.326013 1.128716 -0.973526 18.51795 11.43293 6.81326 0.590928 -0.489542 0.020925 19.64323 14.38619 6.95722 -0.154787 0.234754 0.095485 19.41609 8.34810 6.75239 0.482308 0.748655 0.500519 17.53194 6.29183 5.78501 -0.166800 0.848019 -0.148410 17.34049 7.35788 8.63313 0.509688 0.315342 2.870904 8.11902 10.70271 2.60138 -1.286096 -0.173734 -0.411996 8.81419 10.31368 5.14117 0.420772 0.103285 -0.386593 5.44417 11.31024 2.00418 0.438133 -0.431593 0.591464 3.52453 12.00580 3.65048 3.480434 0.020647 -1.612423 18.47182 11.64315 5.17179 0.087263 -0.116897 0.096412 19.03450 9.88668 7.17159 -0.091466 0.718803 -0.285606 19.29310 14.27910 5.30838 0.729224 0.605983 -0.378260 21.12860 15.09032 7.19941 0.184359 1.686261 0.903308 11.42216 9.51040 5.69172 0.211831 0.580453 -0.228958 10.04296 9.30824 8.24928 -1.298948 0.078846 0.012893 13.68089 11.20916 5.12735 -1.401818 -0.419504 3.213624 18.09255 7.32539 7.12730 0.068328 -0.884011 -1.991428 18.49069 7.69311 9.98391 -2.089700 -1.603217 -1.925087 18.61022 5.07010 5.25138 2.101361 -0.112390 -0.901113 5.71302 9.94631 5.49040 -0.006371 0.194985 -0.096662 6.26633 11.59893 5.03074 0.014243 -0.271031 0.019368 7.29204 10.92708 2.05928 1.022403 -0.096749 0.616450 7.53601 7.59970 4.82512 -0.055415 -0.235735 0.211123 8.63018 7.68310 3.42834 0.041736 -0.028686 -0.019486 6.87198 7.68159 3.17577 -0.251253 -0.178112 -0.202745 2.92945 9.21890 2.34255 0.343516 0.054650 0.226208 3.31793 8.74934 4.03279 0.074090 0.102437 -0.214250 4.48991 8.39039 2.73609 -0.375854 0.226143 0.079038 4.90814 11.69279 1.30903 -0.409846 0.269983 -0.421197 2.75480 11.83707 4.11818 -2.659753 -0.688661 1.674938 10.87086 11.18690 3.70794 -0.159454 0.034750 0.256292 10.44681 12.03174 6.02548 0.026196 -0.014683 -0.107718 13.84331 8.57577 5.93198 -0.032651 0.025667 -0.150172 13.18402 9.18396 3.59336 -0.037569 0.085721 0.634591 9.88616 7.51430 6.42474 -0.431849 -0.484744 -0.151746 12.01020 7.83188 7.56999 0.549643 -0.429015 0.282696 9.07572 9.66385 8.15216 0.768507 -0.242575 0.070344 10.56856 9.81888 8.93485 0.215584 0.331620 0.406020 14.39252 11.44876 4.48933 1.240187 0.557471 -0.817716 13.83875 11.59714 6.13059 -0.092352 -0.644610 -2.305196 19.54954 12.68088 8.68731 -0.043371 0.013034 -0.127996 20.73715 12.23048 7.47717 0.012791 0.197625 -0.140035 18.83447 12.51171 4.88874 -0.077226 -0.016120 -0.012431 16.92889 11.33927 8.63404 -0.235152 0.007561 0.005198 16.17438 10.88972 7.05789 -0.118559 0.053638 0.168010 16.45299 12.62007 7.45812 -0.026964 -0.163206 0.064299 18.24839 16.42370 7.16795 -0.001174 -0.207300 0.269466 18.25065 15.55167 8.77372 -0.012737 -0.023204 -0.511528 17.31200 14.91769 7.34616 0.360883 0.341310 0.328308 19.66732 14.99377 4.73788 -0.319766 -0.585646 0.431011 21.14147 15.91791 7.78145 -0.030862 -1.447309 -1.106028 19.77799 8.26964 5.31368 -0.096215 -0.165459 -0.162465 20.60139 8.01302 7.58716 0.105038 -0.124164 -0.061105 16.29421 5.62564 6.25254 -0.107727 -0.033683 0.100579 17.27445 7.18114 4.57698 0.080677 -0.336165 0.396124 16.32512 8.44167 8.76248 -0.067050 -0.023329 -0.033081 16.74658 6.01459 8.91658 -0.044804 0.060965 -0.141469 18.66311 8.60427 10.29185 0.399022 1.703491 0.550844 19.23366 7.05252 10.16739 0.658092 -0.409582 0.204496 19.43949 5.33809 4.61827 -1.638767 -0.402390 1.147514 18.96721 4.40229 5.95234 -0.226385 0.214440 -0.319637 ----------------------------------------------------------------------------------- total drift: 0.044467 0.023861 -0.002045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.5121998031 eV energy without entropy= -382.5484188456 energy(sigma->0) = -382.52427282 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.487 0.013 2.170 2 0.673 1.513 0.018 2.203 3 0.669 1.482 0.016 2.167 4 0.671 1.496 0.013 2.180 5 0.673 1.513 0.017 2.203 6 0.669 1.485 0.016 2.170 7 0.669 0.948 0.319 1.936 8 0.669 0.931 0.297 1.897 9 0.676 0.929 0.239 1.845 10 0.675 0.951 0.219 1.845 11 0.684 1.001 0.242 1.927 12 0.668 0.960 0.331 1.959 13 0.675 0.962 0.318 1.954 14 0.677 0.980 0.284 1.941 15 0.680 0.973 0.229 1.882 16 0.679 0.977 0.238 1.894 17 1.248 2.919 0.010 4.177 18 1.239 2.946 0.005 4.191 19 1.240 2.962 0.010 4.212 20 1.244 2.964 0.011 4.219 21 1.244 2.947 0.010 4.201 22 1.234 2.972 0.004 4.211 23 1.244 2.938 0.009 4.191 24 1.247 2.920 0.010 4.176 25 0.973 2.160 0.006 3.139 26 0.959 2.249 0.013 3.222 27 0.966 2.204 0.014 3.183 28 0.977 2.223 0.006 3.206 29 0.959 2.247 0.015 3.221 30 0.969 2.193 0.013 3.175 31 0.158 0.002 0.000 0.160 32 0.157 0.002 0.000 0.159 33 0.140 0.005 0.000 0.145 34 0.163 0.002 0.000 0.166 35 0.161 0.002 0.000 0.164 36 0.164 0.002 0.000 0.167 37 0.159 0.002 0.000 0.161 38 0.160 0.002 0.000 0.162 39 0.159 0.002 0.000 0.161 40 0.158 0.006 0.000 0.164 41 0.173 0.008 0.001 0.181 42 0.149 0.001 0.000 0.150 43 0.151 0.001 0.000 0.152 44 0.150 0.001 0.000 0.151 45 0.146 0.001 0.000 0.147 46 0.156 0.001 0.000 0.157 47 0.156 0.001 0.000 0.157 48 0.156 0.004 0.000 0.159 49 0.164 0.004 0.000 0.169 50 0.169 0.005 0.000 0.174 51 0.145 0.003 0.000 0.148 52 0.158 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.147 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.160 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 58 0.159 0.002 0.000 0.161 59 0.158 0.002 0.000 0.161 60 0.157 0.002 0.000 0.159 61 0.149 0.005 0.000 0.155 62 0.143 0.005 0.000 0.148 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.148 0.001 0.000 0.148 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.172 0.005 0.000 0.177 70 0.167 0.004 0.000 0.171 71 0.147 0.003 0.000 0.150 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.08 55.54 2.95 91.57 total amount of memory used by VASP MPI-rank0 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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): 710.018 User time (sec): 644.028 System time (sec): 65.990 Elapsed time (sec): 711.946 Maximum memory used (kb): 1292184. Average memory used (kb): N/A Minor page faults: 358111 Major page faults: 0 Voluntary context switches: 12429