vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 09:11:19 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 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.276 0.395 0.293- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.146 0.454 0.242- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.649 0.644 0.472- 53 1.10 52 1.10 12 1.84 13 1.88 5 0.561 0.583 0.515- 55 1.07 56 1.09 57 1.16 12 1.84 6 0.587 0.777 0.471- 59 1.10 60 1.11 58 1.11 13 1.91 7 0.277 0.488 0.299- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.178 0.534 0.260- 20 1.67 19 1.67 1 1.85 3 1.87 9 0.366 0.536 0.373- 42 1.49 43 1.52 18 1.63 25 1.75 10 0.447 0.468 0.349- 45 1.51 44 1.52 25 1.72 27 1.84 11 0.382 0.418 0.500- 46 1.49 47 1.50 26 1.74 25 1.74 12 0.608 0.580 0.437- 22 1.63 21 1.65 5 1.84 4 1.84 13 0.637 0.729 0.426- 24 1.68 23 1.68 4 1.88 6 1.91 14 0.628 0.423 0.420- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.562 0.323 0.350- 66 1.48 65 1.49 30 1.73 28 1.78 16 0.557 0.368 0.546- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.290 0.519 0.200- 33 0.98 7 1.66 18 0.315 0.512 0.373- 9 1.63 7 1.65 19 0.202 0.561 0.167- 40 0.97 8 1.67 20 0.142 0.594 0.288- 41 0.97 8 1.67 21 0.589 0.589 0.334- 54 0.97 12 1.65 22 0.624 0.503 0.448- 12 1.63 14 1.65 23 0.631 0.717 0.316- 61 0.97 13 1.68 24 0.683 0.776 0.439- 62 0.97 13 1.68 25 0.398 0.468 0.410- 10 1.72 11 1.74 9 1.75 26 0.354 0.457 0.587- 48 1.01 49 1.01 11 1.74 27 0.447 0.557 0.321- 50 1.07 51 1.14 10 1.84 28 0.582 0.373 0.439- 14 1.74 16 1.76 15 1.78 29 0.593 0.387 0.631- 69 1.02 70 1.02 16 1.72 30 0.596 0.260 0.311- 72 1.01 71 1.01 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.233 0.576 0.365- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.371 0.358- 2 1.10 35 0.308 0.376 0.266- 2 1.10 36 0.250 0.378 0.248- 2 1.10 37 0.120 0.460 0.192- 3 1.10 38 0.131 0.437 0.305- 3 1.10 39 0.168 0.414 0.219- 3 1.10 40 0.183 0.583 0.123- 19 0.97 41 0.114 0.581 0.314- 20 0.97 42 0.381 0.556 0.283- 9 1.49 43 0.369 0.595 0.436- 9 1.52 44 0.482 0.439 0.411- 10 1.52 45 0.454 0.430 0.262- 10 1.51 46 0.351 0.367 0.464- 11 1.49 47 0.423 0.386 0.539- 11 1.50 48 0.323 0.475 0.576- 26 1.01 49 0.370 0.488 0.629- 26 1.01 50 0.483 0.566 0.319- 27 1.07 51 0.431 0.588 0.375- 27 1.14 52 0.639 0.645 0.543- 4 1.10 53 0.685 0.633 0.466- 4 1.10 54 0.602 0.625 0.297- 21 0.97 55 0.563 0.593 0.586- 5 1.07 56 0.555 0.530 0.501- 5 1.09 57 0.535 0.617 0.484- 5 1.16 58 0.585 0.827 0.441- 6 1.11 59 0.588 0.783 0.544- 6 1.10 60 0.554 0.753 0.456- 6 1.11 61 0.637 0.754 0.276- 23 0.97 62 0.682 0.807 0.488- 24 0.97 63 0.638 0.418 0.323- 14 1.49 64 0.667 0.401 0.475- 14 1.49 65 0.520 0.290 0.383- 15 1.49 66 0.553 0.366 0.271- 15 1.48 67 0.521 0.418 0.558- 16 1.50 68 0.539 0.298 0.557- 16 1.49 69 0.598 0.435 0.648- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.621 0.271 0.267- 30 1.01 72 0.606 0.222 0.352- 30 1.01 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) 0.223845880 0.525258870 0.340669270 0.276368710 0.394649720 0.292756930 0.146264230 0.454046000 0.242206380 0.649298430 0.643505980 0.472272310 0.561186610 0.582764930 0.515494780 0.586725650 0.776647020 0.470703280 0.277378830 0.487974290 0.298950640 0.177657840 0.533822240 0.260040090 0.366460390 0.536015160 0.373385660 0.446866470 0.467501970 0.348861500 0.382417110 0.418315630 0.499502680 0.608310720 0.580113880 0.436851860 0.637039550 0.729007440 0.425846050 0.628229900 0.422929400 0.420085870 0.561650640 0.322706520 0.349734980 0.557218690 0.367647780 0.545560240 0.290493730 0.519377880 0.200286930 0.314721230 0.511641030 0.372816160 0.202272840 0.560827690 0.166510070 0.142224830 0.594351460 0.288331410 0.589472130 0.588885470 0.333873600 0.624084310 0.502587470 0.448212080 0.630714650 0.717165050 0.315809860 0.682678030 0.776416860 0.438761540 0.398398900 0.468420330 0.409885060 0.354450120 0.457436210 0.586510630 0.447420610 0.557089890 0.320774720 0.581655020 0.372936010 0.439163470 0.593162370 0.386551060 0.631184910 0.596228150 0.259675240 0.311424040 0.212822750 0.496668450 0.399493430 0.232666640 0.575755020 0.364663100 0.265450050 0.541408130 0.169966630 0.271087320 0.371476830 0.358426110 0.308085070 0.375533120 0.266024760 0.249632090 0.377836400 0.247825640 0.119738500 0.460468970 0.192300560 0.130681210 0.436803910 0.304552770 0.168392760 0.413810780 0.218897040 0.183398080 0.582905800 0.122837960 0.113867280 0.581159180 0.314024700 0.381420240 0.556312360 0.282583600 0.369446650 0.595184070 0.436238070 0.481769340 0.438822960 0.411368320 0.453870020 0.430334040 0.262019520 0.350999750 0.366905050 0.464218310 0.423120680 0.386268460 0.538556120 0.323321260 0.474910760 0.575510390 0.370289780 0.488488970 0.629474370 0.482615550 0.566316290 0.318719870 0.430977450 0.588113890 0.375241310 0.639276590 0.644532700 0.543067200 0.685137810 0.633493920 0.465961690 0.601802740 0.624511660 0.297465130 0.563462490 0.592741280 0.585648830 0.554549050 0.530203140 0.500620690 0.534510860 0.617336690 0.483694250 0.585403140 0.827373390 0.441365040 0.588177710 0.783183110 0.543776880 0.554246790 0.753190710 0.455528110 0.636757920 0.754076610 0.275726900 0.682143130 0.807471330 0.488155470 0.638140190 0.417734420 0.322884330 0.666986890 0.401075850 0.475243120 0.519909530 0.290438710 0.382929170 0.553373750 0.365729150 0.270843740 0.520685670 0.417901250 0.557790980 0.539476030 0.298497360 0.556590870 0.598256050 0.435373480 0.647581700 0.620407120 0.358129540 0.646429520 0.620764370 0.271031640 0.267391250 0.605660960 0.221525050 0.351703630 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) 0.22384588 0.52525887 0.34066927 0.27636871 0.39464972 0.29275693 0.14626423 0.45404600 0.24220638 0.64929843 0.64350598 0.47227231 0.56118661 0.58276493 0.51549478 0.58672565 0.77664702 0.47070328 0.27737883 0.48797429 0.29895064 0.17765784 0.53382224 0.26004009 0.36646039 0.53601516 0.37338566 0.44686647 0.46750197 0.34886150 0.38241711 0.41831563 0.49950268 0.60831072 0.58011388 0.43685186 0.63703955 0.72900744 0.42584605 0.62822990 0.42292940 0.42008587 0.56165064 0.32270652 0.34973498 0.55721869 0.36764778 0.54556024 0.29049373 0.51937788 0.20028693 0.31472123 0.51164103 0.37281616 0.20227284 0.56082769 0.16651007 0.14222483 0.59435146 0.28833141 0.58947213 0.58888547 0.33387360 0.62408431 0.50258747 0.44821208 0.63071465 0.71716505 0.31580986 0.68267803 0.77641686 0.43876154 0.39839890 0.46842033 0.40988506 0.35445012 0.45743621 0.58651063 0.44742061 0.55708989 0.32077472 0.58165502 0.37293601 0.43916347 0.59316237 0.38655106 0.63118491 0.59622815 0.25967524 0.31142404 0.21282275 0.49666845 0.39949343 0.23266664 0.57575502 0.36466310 0.26545005 0.54140813 0.16996663 0.27108732 0.37147683 0.35842611 0.30808507 0.37553312 0.26602476 0.24963209 0.37783640 0.24782564 0.11973850 0.46046897 0.19230056 0.13068121 0.43680391 0.30455277 0.16839276 0.41381078 0.21889704 0.18339808 0.58290580 0.12283796 0.11386728 0.58115918 0.31402470 0.38142024 0.55631236 0.28258360 0.36944665 0.59518407 0.43623807 0.48176934 0.43882296 0.41136832 0.45387002 0.43033404 0.26201952 0.35099975 0.36690505 0.46421831 0.42312068 0.38626846 0.53855612 0.32332126 0.47491076 0.57551039 0.37028978 0.48848897 0.62947437 0.48261555 0.56631629 0.31871987 0.43097745 0.58811389 0.37524131 0.63927659 0.64453270 0.54306720 0.68513781 0.63349392 0.46596169 0.60180274 0.62451166 0.29746513 0.56346249 0.59274128 0.58564883 0.55454905 0.53020314 0.50062069 0.53451086 0.61733669 0.48369425 0.58540314 0.82737339 0.44136504 0.58817771 0.78318311 0.54377688 0.55424679 0.75319071 0.45552811 0.63675792 0.75407661 0.27572690 0.68214313 0.80747133 0.48815547 0.63814019 0.41773442 0.32288433 0.66698689 0.40107585 0.47524312 0.51990953 0.29043871 0.38292917 0.55337375 0.36572915 0.27084374 0.52068567 0.41790125 0.55779098 0.53947603 0.29849736 0.55659087 0.59825605 0.43537348 0.64758170 0.62040712 0.35812954 0.64642952 0.62076437 0.27103164 0.26739125 0.60566096 0.22152505 0.35170363 position of ions in cartesian coordinates (Angst): 6.71537640 10.50517740 5.11003905 8.29106130 7.89299440 4.39135395 4.38792690 9.08092000 3.63309570 19.47895290 12.87011960 7.08408465 16.83559830 11.65529860 7.73242170 17.60176950 15.53294040 7.06054920 8.32136490 9.75948580 4.48425960 5.32973520 10.67644480 3.90060135 10.99381170 10.72030320 5.60078490 13.40599410 9.35003940 5.23292250 11.47251330 8.36631260 7.49254020 18.24932160 11.60227760 6.55277790 19.11118650 14.58014880 6.38769075 18.84689700 8.45858800 6.30128805 16.84951920 6.45413040 5.24602470 16.71656070 7.35295560 8.18340360 8.71481190 10.38755760 3.00430395 9.44163690 10.23282060 5.59224240 6.06818520 11.21655380 2.49765105 4.26674490 11.88702920 4.32497115 17.68416390 11.77770940 5.00810400 18.72252930 10.05174940 6.72318120 18.92143950 14.34330100 4.73714790 20.48034090 15.52833720 6.58142310 11.95196700 9.36840660 6.14827590 10.63350360 9.14872420 8.79765945 13.42261830 11.14179780 4.81162080 17.44965060 7.45872020 6.58745205 17.79487110 7.73102120 9.46777365 17.88684450 5.19350480 4.67136060 6.38468250 9.93336900 5.99240145 6.97999920 11.51510040 5.46994650 7.96350150 10.82816260 2.54949945 8.13261960 7.42953660 5.37639165 9.24255210 7.51066240 3.99037140 7.48896270 7.55672800 3.71738460 3.59215500 9.20937940 2.88450840 3.92043630 8.73607820 4.56829155 5.05178280 8.27621560 3.28345560 5.50194240 11.65811600 1.84256940 3.41601840 11.62318360 4.71037050 11.44260720 11.12624720 4.23875400 11.08339950 11.90368140 6.54357105 14.45308020 8.77645920 6.17052480 13.61610060 8.60668080 3.93029280 10.52999250 7.33810100 6.96327465 12.69362040 7.72536920 8.07834180 9.69963780 9.49821520 8.63265585 11.10869340 9.76977940 9.44211555 14.47846650 11.32632580 4.78079805 12.92932350 11.76227780 5.62861965 19.17829770 12.89065400 8.14600800 20.55413430 12.66987840 6.98942535 18.05408220 12.49023320 4.46197695 16.90387470 11.85482560 8.78473245 16.63647150 10.60406280 7.50931035 16.03532580 12.34673380 7.25541375 17.56209420 16.54746780 6.62047560 17.64533130 15.66366220 8.15665320 16.62740370 15.06381420 6.83292165 19.10273760 15.08153220 4.13590350 20.46429390 16.14942660 7.32233205 19.14420570 8.35468840 4.84326495 20.00960670 8.02151700 7.12864680 15.59728590 5.80877420 5.74393755 16.60121250 7.31458300 4.06265610 15.62057010 8.35802500 8.36686470 16.18428090 5.96994720 8.34886305 17.94768150 8.70746960 9.71372550 18.61221360 7.16259080 9.69644280 18.62293110 5.42063280 4.01086875 18.16982880 4.43050100 5.27555445 -------------------------------------------------------------------------------------------------------- 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 563044. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8012. 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 2411 Maximum index for augmentation-charges 1416 (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) : 0.1445012E+04 (-0.4422026E+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 = 15246.09166833 -Hartree energ DENC = -20767.64454549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15170741 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01654807 eigenvalues EBANDS = -1103.45305659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1445.01227392 eV energy without entropy = 1444.99572585 energy(sigma->0) = 1445.00675790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1217210E+04 (-0.1143086E+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 = 15246.09166833 -Hartree energ DENC = -20767.64454549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15170741 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05571092 eigenvalues EBANDS = -2320.70225292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.80224044 eV energy without entropy = 227.74652952 energy(sigma->0) = 227.78367013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5894948E+03 (-0.5861832E+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 = 15246.09166833 -Hartree energ DENC = -20767.64454549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15170741 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01957088 eigenvalues EBANDS = -2910.16095561 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.69260230 eV energy without entropy = -361.71217318 energy(sigma->0) = -361.69912592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6886278E+02 (-0.6860497E+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 = 15246.09166833 -Hartree energ DENC = -20767.64454549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15170741 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160368 eigenvalues EBANDS = -2979.01576990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -430.55538379 eV energy without entropy = -430.56698747 energy(sigma->0) = -430.55925168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1566758E+01 (-0.1563760E+01) number of electron 183.9999969 magnetization augmentation part 8.2477403 magnetization Broyden mixing: rms(total) = 0.42449E+01 rms(broyden)= 0.42425E+01 rms(prec ) = 0.44043E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -20767.64454549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15170741 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160383 eigenvalues EBANDS = -2980.58252852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.12214225 eV energy without entropy = -432.13374608 energy(sigma->0) = -432.12601020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4540058E+02 (-0.1479544E+02) number of electron 183.9999981 magnetization augmentation part 6.3446660 magnetization Broyden mixing: rms(total) = 0.20734E+01 rms(broyden)= 0.20726E+01 rms(prec ) = 0.21110E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 1.1473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21193.85371376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22023421 PAW double counting = 10099.54402552 -9953.99982164 entropy T*S EENTRO = 0.03179245 eigenvalues EBANDS = -2528.99745036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.72155967 eV energy without entropy = -386.75335212 energy(sigma->0) = -386.73215715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3393948E+01 (-0.1262158E+01) number of electron 183.9999984 magnetization augmentation part 6.0615366 magnetization Broyden mixing: rms(total) = 0.10351E+01 rms(broyden)= 0.10348E+01 rms(prec ) = 0.10604E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2818 1.2818 1.2818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21333.26144527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.18856314 PAW double counting = 14947.39479073 -14802.53581487 entropy T*S EENTRO = 0.03141806 eigenvalues EBANDS = -2393.47849697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32761125 eV energy without entropy = -383.35902931 energy(sigma->0) = -383.33808394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1427988E+01 (-0.2133469E+00) number of electron 183.9999984 magnetization augmentation part 6.1522130 magnetization Broyden mixing: rms(total) = 0.42971E+00 rms(broyden)= 0.42967E+00 rms(prec ) = 0.44815E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 2.2790 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21407.73258163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.10649702 PAW double counting = 17131.67672098 -16987.02027570 entropy T*S EENTRO = 0.01767146 eigenvalues EBANDS = -2321.28102928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.89962323 eV energy without entropy = -381.91729469 energy(sigma->0) = -381.90551372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5651140E+00 (-0.6243575E-01) number of electron 183.9999984 magnetization augmentation part 6.1256535 magnetization Broyden mixing: rms(total) = 0.91336E-01 rms(broyden)= 0.91281E-01 rms(prec ) = 0.11187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 2.2878 1.0252 1.0252 1.2133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21492.39982742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.26565619 PAW double counting = 18823.86108384 -18679.49859492 entropy T*S EENTRO = 0.01272444 eigenvalues EBANDS = -2239.90892528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.33450923 eV energy without entropy = -381.34723367 energy(sigma->0) = -381.33875071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5676814E-01 (-0.9549288E-02) number of electron 183.9999984 magnetization augmentation part 6.1133107 magnetization Broyden mixing: rms(total) = 0.66078E-01 rms(broyden)= 0.66064E-01 rms(prec ) = 0.83086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 2.1715 1.1206 1.1206 0.9053 1.6913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21514.91752242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81944080 PAW double counting = 18883.38264426 -18738.97640992 entropy T*S EENTRO = 0.01325828 eigenvalues EBANDS = -2217.93252601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27774110 eV energy without entropy = -381.29099938 energy(sigma->0) = -381.28216053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3523543E-01 (-0.1532755E-02) number of electron 183.9999984 magnetization augmentation part 6.1146944 magnetization Broyden mixing: rms(total) = 0.32905E-01 rms(broyden)= 0.32901E-01 rms(prec ) = 0.50444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4990 2.4132 2.4132 0.9996 0.9996 1.0841 1.0841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21535.80850479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14293732 PAW double counting = 18867.57044718 -18723.08174194 entropy T*S EENTRO = 0.01245738 eigenvalues EBANDS = -2197.41147474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.24250567 eV energy without entropy = -381.25496304 energy(sigma->0) = -381.24665813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2184846E-01 (-0.1807033E-02) number of electron 183.9999984 magnetization augmentation part 6.1106837 magnetization Broyden mixing: rms(total) = 0.18866E-01 rms(broyden)= 0.18861E-01 rms(prec ) = 0.31721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5743 3.0723 2.5075 0.9370 1.1592 1.1592 1.0924 1.0924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21560.82058752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58624039 PAW double counting = 18870.48110483 -18725.94675784 entropy T*S EENTRO = 0.01198389 eigenvalues EBANDS = -2172.86601487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.22065720 eV energy without entropy = -381.23264109 energy(sigma->0) = -381.22465183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2317639E-02 (-0.1754232E-02) number of electron 183.9999984 magnetization augmentation part 6.1070618 magnetization Broyden mixing: rms(total) = 0.13535E-01 rms(broyden)= 0.13527E-01 rms(prec ) = 0.20611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5619 3.3613 2.4956 1.3658 1.3658 1.0275 1.0275 0.9258 0.9258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21580.26612635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81151115 PAW double counting = 18837.11813482 -18692.55855259 entropy T*S EENTRO = 0.01181252 eigenvalues EBANDS = -2153.67312833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.22297484 eV energy without entropy = -381.23478737 energy(sigma->0) = -381.22691235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1170379E-01 (-0.6629039E-03) number of electron 183.9999984 magnetization augmentation part 6.1071618 magnetization Broyden mixing: rms(total) = 0.10751E-01 rms(broyden)= 0.10745E-01 rms(prec ) = 0.14882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6496 3.9049 2.4620 1.9377 1.1667 1.1667 0.9230 0.9937 1.1458 1.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21590.47021534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87848381 PAW double counting = 18820.97143545 -18676.40506804 entropy T*S EENTRO = 0.01176383 eigenvalues EBANDS = -2143.55445227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.23467863 eV energy without entropy = -381.24644246 energy(sigma->0) = -381.23859991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1021782E-01 (-0.2850469E-03) number of electron 183.9999984 magnetization augmentation part 6.1069306 magnetization Broyden mixing: rms(total) = 0.52961E-02 rms(broyden)= 0.52929E-02 rms(prec ) = 0.80657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8035 5.5843 2.6159 2.3879 1.1459 0.9674 0.9674 1.1001 1.1001 1.0828 1.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21598.74123172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93498137 PAW double counting = 18818.36648619 -18673.79749377 entropy T*S EENTRO = 0.01172640 eigenvalues EBANDS = -2135.35273884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.24489644 eV energy without entropy = -381.25662284 energy(sigma->0) = -381.24880524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8224245E-02 (-0.1088673E-03) number of electron 183.9999984 magnetization augmentation part 6.1072911 magnetization Broyden mixing: rms(total) = 0.48471E-02 rms(broyden)= 0.48460E-02 rms(prec ) = 0.61113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8139 5.9409 2.7801 2.3961 1.1865 1.1865 1.1218 1.1218 1.2875 1.1637 0.9424 0.8260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21603.62916825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94645377 PAW double counting = 18814.99275027 -18670.41980633 entropy T*S EENTRO = 0.01171451 eigenvalues EBANDS = -2130.48843859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.25312069 eV energy without entropy = -381.26483520 energy(sigma->0) = -381.25702553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8774543E-02 (-0.1001742E-03) number of electron 183.9999984 magnetization augmentation part 6.1073844 magnetization Broyden mixing: rms(total) = 0.40473E-02 rms(broyden)= 0.40452E-02 rms(prec ) = 0.47998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7733 6.0378 2.9311 2.4129 1.1097 1.1097 1.3636 1.3636 1.0280 1.0428 1.0428 0.9187 0.9187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21604.97993544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93697603 PAW double counting = 18820.40030538 -18675.82733487 entropy T*S EENTRO = 0.01171628 eigenvalues EBANDS = -2129.13699654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26189523 eV energy without entropy = -381.27361152 energy(sigma->0) = -381.26580066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5496558E-02 (-0.2699412E-04) number of electron 183.9999984 magnetization augmentation part 6.1066618 magnetization Broyden mixing: rms(total) = 0.23980E-02 rms(broyden)= 0.23976E-02 rms(prec ) = 0.29938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9020 6.9780 3.6306 2.3824 2.3824 1.0473 1.0473 1.1895 1.1895 1.0351 1.0351 0.9133 0.9476 0.9476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21605.71428277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93522863 PAW double counting = 18827.07174516 -18682.50050925 entropy T*S EENTRO = 0.01171165 eigenvalues EBANDS = -2128.40465912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.26739179 eV energy without entropy = -381.27910344 energy(sigma->0) = -381.27129567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4689539E-02 (-0.3231743E-04) number of electron 183.9999984 magnetization augmentation part 6.1066250 magnetization Broyden mixing: rms(total) = 0.13582E-02 rms(broyden)= 0.13575E-02 rms(prec ) = 0.16799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8922 7.3117 3.8843 2.4111 2.4111 1.0459 1.0459 1.1265 0.9171 0.9171 1.0494 1.0751 1.0751 1.1105 1.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21606.49654782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92742151 PAW double counting = 18831.05175966 -18686.47955583 entropy T*S EENTRO = 0.01170945 eigenvalues EBANDS = -2127.62024222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27208133 eV energy without entropy = -381.28379078 energy(sigma->0) = -381.27598448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1438988E-02 (-0.5416151E-05) number of electron 183.9999984 magnetization augmentation part 6.1066096 magnetization Broyden mixing: rms(total) = 0.87347E-03 rms(broyden)= 0.87315E-03 rms(prec ) = 0.11288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9425 7.8882 4.0879 2.5063 2.5063 1.6341 1.0478 1.0478 1.3253 1.1024 1.1024 1.0952 1.0952 0.9099 0.9099 0.8783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21606.66705034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92591788 PAW double counting = 18830.30380357 -18685.73140707 entropy T*S EENTRO = 0.01171158 eigenvalues EBANDS = -2127.44986986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27352032 eV energy without entropy = -381.28523190 energy(sigma->0) = -381.27742418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1310650E-02 (-0.5275598E-05) number of electron 183.9999984 magnetization augmentation part 6.1067310 magnetization Broyden mixing: rms(total) = 0.47727E-03 rms(broyden)= 0.47701E-03 rms(prec ) = 0.64360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9534 8.0155 4.6951 2.5942 2.5942 1.8565 1.0336 1.0336 1.1054 1.1054 1.1882 1.1882 1.0352 1.0352 0.8838 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21606.76039031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92280967 PAW double counting = 18828.38891851 -18683.81612916 entropy T*S EENTRO = 0.01171271 eigenvalues EBANDS = -2127.35512632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27483097 eV energy without entropy = -381.28654368 energy(sigma->0) = -381.27873520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5160106E-03 (-0.1578068E-05) number of electron 183.9999984 magnetization augmentation part 6.1067075 magnetization Broyden mixing: rms(total) = 0.30644E-03 rms(broyden)= 0.30637E-03 rms(prec ) = 0.42357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0012 8.4092 5.1636 2.9543 2.5521 2.0339 1.0479 1.0479 1.1813 1.1813 1.2804 1.2804 1.0740 1.0740 1.0195 0.9033 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21606.80189076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92272515 PAW double counting = 18828.55968463 -18683.98711886 entropy T*S EENTRO = 0.01171214 eigenvalues EBANDS = -2127.31383321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27534698 eV energy without entropy = -381.28705912 energy(sigma->0) = -381.27925102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3197914E-03 (-0.1081016E-05) number of electron 183.9999984 magnetization augmentation part 6.1067094 magnetization Broyden mixing: rms(total) = 0.20094E-03 rms(broyden)= 0.20082E-03 rms(prec ) = 0.26811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9941 8.4550 5.5552 3.0263 2.4582 2.3097 1.0430 1.0430 1.1660 1.1660 1.2484 1.2484 1.1687 1.1687 1.0584 1.0584 0.8721 0.9241 0.9241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21606.84583843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92252071 PAW double counting = 18828.14011549 -18683.56755169 entropy T*S EENTRO = 0.01171143 eigenvalues EBANDS = -2127.26999820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27566677 eV energy without entropy = -381.28737820 energy(sigma->0) = -381.27957058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1034640E-03 (-0.3779436E-06) number of electron 183.9999984 magnetization augmentation part 6.1067144 magnetization Broyden mixing: rms(total) = 0.19447E-03 rms(broyden)= 0.19443E-03 rms(prec ) = 0.23419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0074 8.4974 5.8191 3.1811 2.6031 2.3212 1.0490 1.0490 1.5211 1.5211 1.3108 1.3108 1.0806 1.0806 1.0844 1.0844 0.9203 0.9203 0.8930 0.8930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21606.85391008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92247379 PAW double counting = 18828.26598259 -18683.69350624 entropy T*S EENTRO = 0.01171184 eigenvalues EBANDS = -2127.26189607 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27577023 eV energy without entropy = -381.28748208 energy(sigma->0) = -381.27967418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8499844E-04 (-0.3402676E-06) number of electron 183.9999984 magnetization augmentation part 6.1067125 magnetization Broyden mixing: rms(total) = 0.14047E-03 rms(broyden)= 0.14041E-03 rms(prec ) = 0.16143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0303 8.6647 6.1068 3.7082 2.6040 2.3851 2.1188 1.0523 1.0523 1.1976 1.1976 1.1220 1.1220 1.2562 1.2562 1.0687 1.0687 0.9142 0.9142 0.8980 0.8980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21606.86112526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92242393 PAW double counting = 18828.24236685 -18683.66990398 entropy T*S EENTRO = 0.01171252 eigenvalues EBANDS = -2127.25470322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27585523 eV energy without entropy = -381.28756775 energy(sigma->0) = -381.27975940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3140960E-04 (-0.1984570E-06) number of electron 183.9999984 magnetization augmentation part 6.1066948 magnetization Broyden mixing: rms(total) = 0.11427E-03 rms(broyden)= 0.11423E-03 rms(prec ) = 0.12629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9965 8.5908 6.3389 3.9482 2.6373 2.4106 1.9284 1.2781 1.2781 1.0522 1.0522 1.2940 1.2940 1.1295 1.1295 1.0656 1.0656 0.9366 0.9366 0.8850 0.8850 0.7916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21606.87192442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92253376 PAW double counting = 18828.25693838 -18683.68446744 entropy T*S EENTRO = 0.01171249 eigenvalues EBANDS = -2127.24405334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27588664 eV energy without entropy = -381.28759913 energy(sigma->0) = -381.27979080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8721187E-05 (-0.7260614E-07) number of electron 183.9999984 magnetization augmentation part 6.1066948 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15246.09166833 -Hartree energ DENC = -21606.87440139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92253958 PAW double counting = 18828.20022980 -18683.62774537 entropy T*S EENTRO = 0.01171232 eigenvalues EBANDS = -2127.24160423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.27589536 eV energy without entropy = -381.28760768 energy(sigma->0) = -381.27979947 -------------------------------------------------------------------------------------------------------- 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 -57.4420 2 -57.3786 3 -57.9050 4 -57.7250 5 -57.4028 6 -58.0449 7 -92.9493 8 -93.3998 9 -92.8907 10 -92.9767 11 -92.7891 12 -93.1153 13 -93.6936 14 -93.2262 15 -92.9739 16 -92.9048 17 -79.2819 18 -79.6067 19 -80.3705 20 -80.1539 21 -79.6791 22 -79.8117 23 -80.4168 24 -80.2329 25 -71.9164 26 -72.2483 27 -72.1366 28 -72.0814 29 -72.3970 30 -72.4016 31 -41.6250 32 -41.5110 33 -43.3132 34 -41.1624 35 -41.1300 36 -41.2395 37 -41.7155 38 -41.7546 39 -41.6799 40 -44.6743 41 -44.5914 42 -39.4152 43 -39.8355 44 -39.6398 45 -39.8826 46 -39.6094 47 -39.7951 48 -42.9767 49 -42.9735 50 -42.1609 51 -42.1843 52 -41.8917 53 -41.7739 54 -43.8400 55 -41.6382 56 -41.4839 57 -40.8491 58 -41.7409 59 -41.7474 60 -41.6672 61 -44.7713 62 -44.7097 63 -40.0233 64 -39.8100 65 -39.9737 66 -39.9750 67 -39.7424 68 -39.9665 69 -43.0850 70 -43.0561 71 -43.1297 72 -43.1623 E-fermi : -4.7956 XC(G=0): -1.0261 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9710 2.00000 2 -24.9333 2.00000 3 -24.4674 2.00000 4 -24.3705 2.00000 5 -24.2797 2.00000 6 -24.0340 2.00000 7 -23.7234 2.00000 8 -23.4882 2.00000 9 -20.6199 2.00000 10 -20.5128 2.00000 11 -20.4732 2.00000 12 -20.1742 2.00000 13 -19.6196 2.00000 14 -19.1991 2.00000 15 -17.3182 2.00000 16 -17.1727 2.00000 17 -16.8248 2.00000 18 -16.6408 2.00000 19 -16.3347 2.00000 20 -16.2208 2.00000 21 -13.7168 2.00000 22 -13.5287 2.00000 23 -13.4276 2.00000 24 -13.2001 2.00000 25 -12.8670 2.00000 26 -12.8011 2.00000 27 -12.5265 2.00000 28 -12.4227 2.00000 29 -12.3915 2.00000 30 -12.1251 2.00000 31 -11.8981 2.00000 32 -11.5490 2.00000 33 -11.4945 2.00000 34 -11.4103 2.00000 35 -11.2909 2.00000 36 -11.1993 2.00000 37 -10.6112 2.00000 38 -10.3994 2.00000 39 -10.1683 2.00000 40 -10.1007 2.00000 41 -10.0055 2.00000 42 -9.8975 2.00000 43 -9.8670 2.00000 44 -9.7538 2.00000 45 -9.7306 2.00000 46 -9.6165 2.00000 47 -9.5182 2.00000 48 -9.5048 2.00000 49 -9.4299 2.00000 50 -9.3469 2.00000 51 -9.1701 2.00000 52 -9.0997 2.00000 53 -9.0832 2.00000 54 -8.9588 2.00000 55 -8.9303 2.00000 56 -8.8245 2.00000 57 -8.7800 2.00000 58 -8.7001 2.00000 59 -8.6316 2.00000 60 -8.5536 2.00000 61 -8.4932 2.00000 62 -8.2505 2.00000 63 -8.2061 2.00000 64 -8.1167 2.00000 65 -8.0574 2.00000 66 -7.9854 2.00000 67 -7.8733 2.00000 68 -7.8474 2.00000 69 -7.7911 2.00000 70 -7.7236 2.00000 71 -7.5929 2.00000 72 -7.4571 2.00000 73 -7.4069 2.00000 74 -7.3019 2.00000 75 -7.2672 2.00000 76 -7.1651 2.00000 77 -7.1496 2.00000 78 -6.9315 2.00000 79 -6.9175 2.00000 80 -6.7842 2.00000 81 -6.7562 2.00000 82 -6.6555 2.00000 83 -6.5660 2.00000 84 -6.4646 2.00000 85 -6.1648 2.00000 86 -5.9320 2.00000 87 -5.8739 2.00000 88 -5.6216 2.00000 89 -5.5480 2.00000 90 -5.4562 2.00003 91 -5.3905 2.00022 92 -4.9639 1.99975 93 -0.8304 -0.00000 94 -0.7189 -0.00000 95 -0.4999 -0.00000 96 -0.3604 -0.00000 97 -0.2655 -0.00000 98 -0.1802 -0.00000 99 -0.1056 -0.00000 100 0.0038 -0.00000 101 0.1200 -0.00000 102 0.1790 -0.00000 103 0.2278 -0.00000 104 0.3147 -0.00000 105 0.3479 -0.00000 106 0.3926 -0.00000 107 0.4650 -0.00000 108 0.4877 -0.00000 109 0.5231 -0.00000 110 0.5812 0.00000 111 0.5846 0.00000 112 0.6613 0.00000 113 0.6807 0.00000 114 0.7025 0.00000 115 0.7479 0.00000 116 0.7805 0.00000 117 0.7920 0.00000 118 0.8153 0.00000 119 0.8405 0.00000 120 0.8551 0.00000 121 0.8933 0.00000 122 0.9154 0.00000 123 0.9655 0.00000 124 0.9949 0.00000 125 1.0333 0.00000 126 1.0600 0.00000 127 1.0723 0.00000 128 1.0865 0.00000 129 1.1459 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 10.172 13.526 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.526 17.985 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.308 0.002 -0.003 8.430 -0.003 0.005 0.003 0.004 0.002 -4.306 0.001 -0.003 8.426 -0.001 -0.001 -0.001 -0.003 0.001 -4.302 0.005 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579.41931 -555.37416 1116.00808 Hartree 6518.85251 6803.81541 8284.21662 542.77139 -471.69636 1101.76544 E(xc) -723.00742 -723.71241 -723.66574 0.00961 -0.31372 -0.20495 Local -13044.08451-13468.69614-16290.24959 -1124.84404 1005.77186 -2221.31136 n-local -63.86649 -60.89788 -60.26336 -2.03111 0.77372 -1.67338 augment 10.65259 10.37575 9.54565 -0.09319 1.43908 -0.06341 Kinetic 2740.53654 2740.02656 2723.77024 10.11059 17.47356 6.49310 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8927829 -14.8640389 -14.5274448 5.3425581 -1.9260192 1.0135189 in kB -0.5149724 -2.6460918 -2.5861714 0.9510806 -0.3428694 0.1804263 external PRESSURE = -1.9157452 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 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-0.125906 9.69964 9.49822 8.63266 -0.365830 0.044869 -0.097305 11.10869 9.76978 9.44212 0.233771 0.059864 0.094626 14.47847 11.32633 4.78080 -1.337334 0.568805 0.195597 12.92932 11.76228 5.62862 2.155429 -1.492984 -2.017884 19.17830 12.89065 8.14601 0.498874 0.163547 0.160166 20.55413 12.66988 6.98943 -0.016877 -0.033583 -0.059935 18.05408 12.49023 4.46198 0.103726 0.283049 0.042286 16.90387 11.85483 8.78473 0.298517 0.023086 0.644645 16.63647 10.60406 7.50931 -1.172793 -0.234955 0.541340 16.03533 12.34673 7.25541 0.795149 -1.158187 0.836705 17.56209 16.54747 6.62048 0.131518 -0.152366 -0.007261 17.64533 15.66366 8.15665 0.036481 -0.047072 -0.074888 16.62740 15.06381 6.83292 0.233909 -0.102616 -0.014030 19.10274 15.08153 4.13590 0.001512 0.076202 0.040746 20.46429 16.14943 7.32233 0.038853 0.146542 0.084807 19.14421 8.35469 4.84326 0.022928 -0.055093 -0.047837 20.00961 8.02152 7.12865 -0.006124 -0.175690 -0.099288 15.59729 5.80877 5.74394 0.062329 0.060023 0.020669 16.60121 7.31458 4.06266 -0.012494 0.059039 -0.055944 15.62057 8.35802 8.36686 0.049015 -0.100473 -0.124521 16.18428 5.96995 8.34886 0.047794 -0.020776 -0.017294 17.94768 8.70747 9.71373 -0.005689 -0.087768 0.031169 18.61221 7.16259 9.69644 -0.153143 0.125764 -0.077010 18.62293 5.42063 4.01087 0.089192 0.021377 -0.080655 18.16983 4.43050 5.27555 0.030640 -0.136589 0.102327 ----------------------------------------------------------------------------------- total drift: 0.008192 0.014546 0.005999 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -381.2758953622 eV energy without entropy= -381.2876076823 energy(sigma->0) = -381.27979947 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.500 0.013 2.186 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.673 1.497 0.014 2.184 5 0.671 1.510 0.017 2.198 6 0.670 1.487 0.017 2.174 7 0.669 0.967 0.337 1.973 8 0.673 0.965 0.321 1.960 9 0.684 0.978 0.283 1.945 10 0.682 0.950 0.215 1.847 11 0.677 0.977 0.234 1.888 12 0.670 0.984 0.359 2.013 13 0.669 0.936 0.304 1.910 14 0.672 0.957 0.270 1.900 15 0.679 0.972 0.228 1.878 16 0.680 0.980 0.236 1.896 17 1.244 2.948 0.010 4.202 18 1.239 2.982 0.006 4.227 19 1.242 2.952 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.241 2.958 0.010 4.209 22 1.234 2.985 0.004 4.223 23 1.241 2.951 0.010 4.203 24 1.246 2.940 0.011 4.197 25 0.974 2.213 0.006 3.193 26 0.965 2.232 0.014 3.212 27 0.996 2.084 0.013 3.094 28 0.974 2.183 0.006 3.163 29 0.961 2.237 0.014 3.212 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.150 0.001 0.000 0.151 43 0.150 0.001 0.000 0.151 44 0.149 0.001 0.000 0.150 45 0.148 0.001 0.000 0.149 46 0.152 0.001 0.000 0.153 47 0.150 0.001 0.000 0.151 48 0.163 0.004 0.000 0.167 49 0.162 0.004 0.000 0.166 50 0.150 0.003 0.000 0.153 51 0.137 0.003 0.000 0.140 52 0.160 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.151 0.006 0.000 0.157 55 0.166 0.002 0.000 0.168 56 0.163 0.002 0.000 0.165 57 0.151 0.002 0.000 0.152 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.62 3.03 91.75 total amount of memory used by VASP MPI-rank0 563044. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8012. 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): 651.456 User time (sec): 580.278 System time (sec): 71.178 Elapsed time (sec): 652.243 Maximum memory used (kb): 1294024. Average memory used (kb): N/A Minor page faults: 333392 Major page faults: 0 Voluntary context switches: 11315