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 09:47:04 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.133 0.456 0.221- 38 1.10 39 1.10 37 1.10 8 1.87 4 0.652 0.639 0.493- 53 1.10 52 1.11 13 1.86 12 1.87 5 0.557 0.580 0.505- 55 1.09 56 1.10 57 1.11 12 1.86 6 0.599 0.776 0.492- 58 1.10 60 1.10 59 1.10 13 1.88 7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.48 43 1.50 18 1.64 25 1.75 10 0.443 0.474 0.349- 44 1.48 45 1.51 27 1.73 25 1.74 11 0.370 0.423 0.478- 46 1.49 47 1.50 26 1.73 25 1.75 12 0.612 0.575 0.449- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.648 0.726 0.448- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.575 0.321 0.371- 66 1.49 65 1.50 30 1.73 28 1.75 16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.78 17 0.277 0.521 0.178- 33 0.98 7 1.65 18 0.304 0.512 0.348- 9 1.64 7 1.65 19 0.188 0.563 0.144- 40 0.97 8 1.68 20 0.129 0.597 0.267- 41 0.96 8 1.67 21 0.605 0.584 0.340- 54 0.98 12 1.66 22 0.632 0.500 0.470- 12 1.64 14 1.64 23 0.644 0.714 0.337- 61 0.97 13 1.68 24 0.695 0.769 0.463- 62 0.98 13 1.66 25 0.390 0.476 0.395- 10 1.74 11 1.75 9 1.75 26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73 27 0.461 0.557 0.347- 51 1.01 50 1.02 10 1.73 28 0.595 0.370 0.460- 14 1.74 15 1.75 16 1.78 29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.610 0.258 0.334- 72 1.01 71 1.02 15 1.73 31 0.200 0.499 0.377- 1 1.10 32 0.219 0.578 0.342- 1 1.10 33 0.252 0.543 0.148- 17 0.98 34 0.257 0.373 0.337- 2 1.10 35 0.294 0.378 0.244- 2 1.10 36 0.236 0.380 0.226- 2 1.10 37 0.106 0.463 0.171- 3 1.10 38 0.117 0.439 0.283- 3 1.10 39 0.155 0.416 0.197- 3 1.10 40 0.170 0.586 0.101- 19 0.97 41 0.101 0.583 0.292- 20 0.96 42 0.372 0.560 0.264- 9 1.48 43 0.355 0.599 0.416- 9 1.50 44 0.469 0.426 0.403- 10 1.48 45 0.446 0.452 0.253- 10 1.51 46 0.339 0.373 0.438- 11 1.49 47 0.410 0.388 0.517- 11 1.50 48 0.310 0.477 0.552- 26 1.02 49 0.357 0.491 0.607- 26 1.02 50 0.489 0.567 0.311- 27 1.02 51 0.463 0.580 0.407- 27 1.01 52 0.647 0.641 0.566- 4 1.11 53 0.686 0.622 0.481- 4 1.10 54 0.619 0.624 0.315- 21 0.98 55 0.558 0.575 0.577- 5 1.09 56 0.538 0.539 0.476- 5 1.10 57 0.540 0.628 0.488- 5 1.11 58 0.599 0.826 0.463- 6 1.10 59 0.602 0.781 0.565- 6 1.10 60 0.567 0.752 0.478- 6 1.10 61 0.651 0.752 0.299- 23 0.97 62 0.695 0.803 0.510- 24 0.98 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.497- 14 1.49 65 0.533 0.289 0.404- 15 1.50 66 0.567 0.364 0.292- 15 1.49 67 0.533 0.414 0.574- 16 1.49 68 0.553 0.296 0.578- 16 1.49 69 0.612 0.434 0.668- 29 1.02 70 0.632 0.356 0.667- 29 1.02 71 0.634 0.269 0.289- 30 1.02 72 0.619 0.219 0.373- 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) 0.211136110 0.527634430 0.318673240 0.262759640 0.396885030 0.271270180 0.132719770 0.456423500 0.220744960 0.651919540 0.639440580 0.493236080 0.556990980 0.580326720 0.504754570 0.599384920 0.775619240 0.492252440 0.264845320 0.490053110 0.277166840 0.164328200 0.535864300 0.238216200 0.355780510 0.540135360 0.353445340 0.443342800 0.473993540 0.349325540 0.370439430 0.422501740 0.477583000 0.612302500 0.575212240 0.449121600 0.647572730 0.725800210 0.447876290 0.640690520 0.421911760 0.442736030 0.575257910 0.321209660 0.371371890 0.570124470 0.365754270 0.567097110 0.276850760 0.520590640 0.177684930 0.304410940 0.511997580 0.347814160 0.188491490 0.562539760 0.143697350 0.128865160 0.596684190 0.267120230 0.604821750 0.583835970 0.340345800 0.631885650 0.500310400 0.470453150 0.643951850 0.713809220 0.337477690 0.694601480 0.768502940 0.462972770 0.389877470 0.476356900 0.394579340 0.341312640 0.460057340 0.563594680 0.460844300 0.556607320 0.347397910 0.594767060 0.370246600 0.459507950 0.605279710 0.385103640 0.653565750 0.609836100 0.258037600 0.333576890 0.199518420 0.499431900 0.377312450 0.219279040 0.578422880 0.342392310 0.251939760 0.543342460 0.148236900 0.257360060 0.373456000 0.336777790 0.294438910 0.377501720 0.244439890 0.236031350 0.380183410 0.226113720 0.106284400 0.463071290 0.170694980 0.117059530 0.439275850 0.282945340 0.154742620 0.416136930 0.197333920 0.169838680 0.585547050 0.101114290 0.100626110 0.583364730 0.292240730 0.372388160 0.560450860 0.264300060 0.355021240 0.598789840 0.415551240 0.469408440 0.426128530 0.403376910 0.445502570 0.451901580 0.253359840 0.339139660 0.372893830 0.438242650 0.410223400 0.388470640 0.516907360 0.309634160 0.476516990 0.552163540 0.356882320 0.491108050 0.607281830 0.488806660 0.567082280 0.311281640 0.462837430 0.579783070 0.407237100 0.646864920 0.640615420 0.566224300 0.686452850 0.622436340 0.481464770 0.618616550 0.623933320 0.314832560 0.557596340 0.574713580 0.577291990 0.537781390 0.539061330 0.475760670 0.539953520 0.628026320 0.488181010 0.598567060 0.826014550 0.463209940 0.601608500 0.781256900 0.565113560 0.567127570 0.751794950 0.477729110 0.650834840 0.751527750 0.298877790 0.694840390 0.802545240 0.509547510 0.651810560 0.416837340 0.345616550 0.679619070 0.400820900 0.497488810 0.533303580 0.288982430 0.404127540 0.566924160 0.363775420 0.291562080 0.532562210 0.414391230 0.573993680 0.553496200 0.296135870 0.577940280 0.611692690 0.433817540 0.667834850 0.632476150 0.356214040 0.666978080 0.634300240 0.268653400 0.288595450 0.618894370 0.219443360 0.373473210 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) 0.21113611 0.52763443 0.31867324 0.26275964 0.39688503 0.27127018 0.13271977 0.45642350 0.22074496 0.65191954 0.63944058 0.49323608 0.55699098 0.58032672 0.50475457 0.59938492 0.77561924 0.49225244 0.26484532 0.49005311 0.27716684 0.16432820 0.53586430 0.23821620 0.35578051 0.54013536 0.35344534 0.44334280 0.47399354 0.34932554 0.37043943 0.42250174 0.47758300 0.61230250 0.57521224 0.44912160 0.64757273 0.72580021 0.44787629 0.64069052 0.42191176 0.44273603 0.57525791 0.32120966 0.37137189 0.57012447 0.36575427 0.56709711 0.27685076 0.52059064 0.17768493 0.30441094 0.51199758 0.34781416 0.18849149 0.56253976 0.14369735 0.12886516 0.59668419 0.26712023 0.60482175 0.58383597 0.34034580 0.63188565 0.50031040 0.47045315 0.64395185 0.71380922 0.33747769 0.69460148 0.76850294 0.46297277 0.38987747 0.47635690 0.39457934 0.34131264 0.46005734 0.56359468 0.46084430 0.55660732 0.34739791 0.59476706 0.37024660 0.45950795 0.60527971 0.38510364 0.65356575 0.60983610 0.25803760 0.33357689 0.19951842 0.49943190 0.37731245 0.21927904 0.57842288 0.34239231 0.25193976 0.54334246 0.14823690 0.25736006 0.37345600 0.33677779 0.29443891 0.37750172 0.24443989 0.23603135 0.38018341 0.22611372 0.10628440 0.46307129 0.17069498 0.11705953 0.43927585 0.28294534 0.15474262 0.41613693 0.19733392 0.16983868 0.58554705 0.10111429 0.10062611 0.58336473 0.29224073 0.37238816 0.56045086 0.26430006 0.35502124 0.59878984 0.41555124 0.46940844 0.42612853 0.40337691 0.44550257 0.45190158 0.25335984 0.33913966 0.37289383 0.43824265 0.41022340 0.38847064 0.51690736 0.30963416 0.47651699 0.55216354 0.35688232 0.49110805 0.60728183 0.48880666 0.56708228 0.31128164 0.46283743 0.57978307 0.40723710 0.64686492 0.64061542 0.56622430 0.68645285 0.62243634 0.48146477 0.61861655 0.62393332 0.31483256 0.55759634 0.57471358 0.57729199 0.53778139 0.53906133 0.47576067 0.53995352 0.62802632 0.48818101 0.59856706 0.82601455 0.46320994 0.60160850 0.78125690 0.56511356 0.56712757 0.75179495 0.47772911 0.65083484 0.75152775 0.29887779 0.69484039 0.80254524 0.50954751 0.65181056 0.41683734 0.34561655 0.67961907 0.40082090 0.49748881 0.53330358 0.28898243 0.40412754 0.56692416 0.36377542 0.29156208 0.53256221 0.41439123 0.57399368 0.55349620 0.29613587 0.57794028 0.61169269 0.43381754 0.66783485 0.63247615 0.35621404 0.66697808 0.63430024 0.26865340 0.28859545 0.61889437 0.21944336 0.37347321 position of ions in cartesian coordinates (Angst): 6.33408330 10.55268860 4.78009860 7.88278920 7.93770060 4.06905270 3.98159310 9.12847000 3.31117440 19.55758620 12.78881160 7.39854120 16.70972940 11.60653440 7.57131855 17.98154760 15.51238480 7.38378660 7.94535960 9.80106220 4.15750260 4.92984600 10.71728600 3.57324300 10.67341530 10.80270720 5.30168010 13.30028400 9.47987080 5.23988310 11.11318290 8.45003480 7.16374500 18.36907500 11.50424480 6.73682400 19.42718190 14.51600420 6.71814435 19.22071560 8.43823520 6.64104045 17.25773730 6.42419320 5.57057835 17.10373410 7.31508540 8.50645665 8.30552280 10.41181280 2.66527395 9.13232820 10.23995160 5.21721240 5.65474470 11.25079520 2.15546025 3.86595480 11.93368380 4.00680345 18.14465250 11.67671940 5.10518700 18.95656950 10.00620800 7.05679725 19.31855550 14.27618440 5.06216535 20.83804440 15.37005880 6.94459155 11.69632410 9.52713800 5.91869010 10.23937920 9.20114680 8.45392020 13.82532900 11.13214640 5.21096865 17.84301180 7.40493200 6.89261925 18.15839130 7.70207280 9.80348625 18.29508300 5.16075200 5.00365335 5.98555260 9.98863800 5.65968675 6.57837120 11.56845760 5.13588465 7.55819280 10.86684920 2.22355350 7.72080180 7.46912000 5.05166685 8.83316730 7.55003440 3.66659835 7.08094050 7.60366820 3.39170580 3.18853200 9.26142580 2.56042470 3.51178590 8.78551700 4.24418010 4.64227860 8.32273860 2.96000880 5.09516040 11.71094100 1.51671435 3.01878330 11.66729460 4.38361095 11.17164480 11.20901720 3.96450090 10.65063720 11.97579680 6.23326860 14.08225320 8.52257060 6.05065365 13.36507710 9.03803160 3.80039760 10.17418980 7.45787660 6.57363975 12.30670200 7.76941280 7.75361040 9.28902480 9.53033980 8.28245310 10.70646960 9.82216100 9.10922745 14.66419980 11.34164560 4.66922460 13.88512290 11.59566140 6.10855650 19.40594760 12.81230840 8.49336450 20.59358550 12.44872680 7.22197155 18.55849650 12.47866640 4.72248840 16.72789020 11.49427160 8.65937985 16.13344170 10.78122660 7.13641005 16.19860560 12.56052640 7.32271515 17.95701180 16.52029100 6.94814910 18.04825500 15.62513800 8.47670340 17.01382710 15.03589900 7.16593665 19.52504520 15.03055500 4.48316685 20.84521170 16.05090480 7.64321265 19.55431680 8.33674680 5.18424825 20.38857210 8.01641800 7.46233215 15.99910740 5.77964860 6.06191310 17.00772480 7.27550840 4.37343120 15.97686630 8.28782460 8.60990520 16.60488600 5.92271740 8.66910420 18.35078070 8.67635080 10.01752275 18.97428450 7.12428080 10.00467120 19.02900720 5.37306800 4.32893175 18.56683110 4.38886720 5.60209815 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1419 (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) : 0.1448877E+04 (-0.4421063E+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 = 14381.64635865 -Hartree energ DENC = -19898.58535749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91739211 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01671524 eigenvalues EBANDS = -1103.96818697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.87687372 eV energy without entropy = 1448.86015848 energy(sigma->0) = 1448.87130198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221632E+04 (-0.1145027E+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 = 14381.64635865 -Hartree energ DENC = -19898.58535749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91739211 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03158410 eigenvalues EBANDS = -2325.61496979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.24495976 eV energy without entropy = 227.21337566 energy(sigma->0) = 227.23443173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5925908E+03 (-0.5892885E+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 = 14381.64635865 -Hartree energ DENC = -19898.58535749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91739211 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03412006 eigenvalues EBANDS = -2918.20827991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.34581440 eV energy without entropy = -365.37993447 energy(sigma->0) = -365.35718776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6810726E+02 (-0.6787288E+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 = 14381.64635865 -Hartree energ DENC = -19898.58535749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91739211 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03751588 eigenvalues EBANDS = -2986.31893718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.45307585 eV energy without entropy = -433.49059173 energy(sigma->0) = -433.46558114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1527169E+01 (-0.1524358E+01) number of electron 183.9999995 magnetization augmentation part 8.2868574 magnetization Broyden mixing: rms(total) = 0.42674E+01 rms(broyden)= 0.42649E+01 rms(prec ) = 0.44275E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -19898.58535749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91739211 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03810808 eigenvalues EBANDS = -2987.84669885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.98024532 eV energy without entropy = -435.01835340 energy(sigma->0) = -434.99294801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4597979E+02 (-0.1489162E+02) number of electron 183.9999995 magnetization augmentation part 6.3861080 magnetization Broyden mixing: rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01 rms(prec ) = 0.21213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20327.43049089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.24006280 PAW double counting = 10136.21925263 -9990.73475441 entropy T*S EENTRO = 0.03285369 eigenvalues EBANDS = -2533.21544143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.00045336 eV energy without entropy = -389.03330705 energy(sigma->0) = -389.01140459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3476221E+01 (-0.1303625E+01) number of electron 183.9999995 magnetization augmentation part 6.0969178 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2894 1.2894 1.2894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20469.74337417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43745782 PAW double counting = 15041.68753043 -14896.91826800 entropy T*S EENTRO = 0.01712328 eigenvalues EBANDS = -2394.89276548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52423188 eV energy without entropy = -385.54135516 energy(sigma->0) = -385.52993964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1473891E+01 (-0.1844697E+00) number of electron 183.9999994 magnetization augmentation part 6.1895493 magnetization Broyden mixing: rms(total) = 0.42762E+00 rms(broyden)= 0.42756E+00 rms(prec ) = 0.44712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.2689 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20543.51794185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.45062670 PAW double counting = 17278.46724536 -17133.91253148 entropy T*S EENTRO = 0.03759432 eigenvalues EBANDS = -2323.46339810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05034081 eV energy without entropy = -384.08793513 energy(sigma->0) = -384.06287225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5358022E+00 (-0.1410295E+00) number of electron 183.9999995 magnetization augmentation part 6.1656871 magnetization Broyden mixing: rms(total) = 0.10584E+00 rms(broyden)= 0.10570E+00 rms(prec ) = 0.12580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 2.3270 1.0602 1.0602 0.8486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20626.58443985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57659234 PAW double counting = 18940.27236840 -18796.01374639 entropy T*S EENTRO = 0.01998805 eigenvalues EBANDS = -2243.67336537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51453858 eV energy without entropy = -383.53452663 energy(sigma->0) = -383.52120126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6776722E-01 (-0.1111698E-01) number of electron 183.9999995 magnetization augmentation part 6.1534829 magnetization Broyden mixing: rms(total) = 0.88115E-01 rms(broyden)= 0.88074E-01 rms(prec ) = 0.10530E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 2.2814 1.2325 0.9285 1.0006 1.0006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20646.02012041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14369528 PAW double counting = 19042.82310470 -18898.54629145 entropy T*S EENTRO = 0.03510318 eigenvalues EBANDS = -2224.77032689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44677135 eV energy without entropy = -383.48187453 energy(sigma->0) = -383.45847241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3147988E-01 (-0.2188620E-01) number of electron 183.9999994 magnetization augmentation part 6.1537241 magnetization Broyden mixing: rms(total) = 0.82329E-01 rms(broyden)= 0.82166E-01 rms(prec ) = 0.96338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2147 2.1838 1.6309 1.0839 1.0839 0.6527 0.6527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20660.26043415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35813841 PAW double counting = 19030.63472071 -18886.29443271 entropy T*S EENTRO = 0.03901570 eigenvalues EBANDS = -2210.78036368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41529147 eV energy without entropy = -383.45430717 energy(sigma->0) = -383.42829671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2272391E-01 (-0.4364118E-02) number of electron 183.9999994 magnetization augmentation part 6.1508890 magnetization Broyden mixing: rms(total) = 0.65862E-01 rms(broyden)= 0.65811E-01 rms(prec ) = 0.78928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1849 2.1192 2.1192 1.0859 1.0859 0.6627 0.6627 0.5589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20672.45390200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56652464 PAW double counting = 19023.57511430 -18879.19832874 entropy T*S EENTRO = 0.03979220 eigenvalues EBANDS = -2198.80983220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39256756 eV energy without entropy = -383.43235977 energy(sigma->0) = -383.40583163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9871448E-02 (-0.8047761E-02) number of electron 183.9999995 magnetization augmentation part 6.1508673 magnetization Broyden mixing: rms(total) = 0.42907E-01 rms(broyden)= 0.42694E-01 rms(prec ) = 0.55458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2356 2.4945 2.4945 1.1272 1.1272 0.9588 0.6502 0.6502 0.3825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20683.16000744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74534030 PAW double counting = 19016.52523579 -18872.12444460 entropy T*S EENTRO = 0.04127952 eigenvalues EBANDS = -2188.29816394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38269612 eV energy without entropy = -383.42397563 energy(sigma->0) = -383.39645596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7928839E-02 (-0.1233204E-02) number of electron 183.9999994 magnetization augmentation part 6.1465537 magnetization Broyden mixing: rms(total) = 0.43506E-01 rms(broyden)= 0.43375E-01 rms(prec ) = 0.52296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 2.6743 2.6743 1.1362 1.1362 0.8757 0.8757 0.6982 0.6982 0.3418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20699.58210601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00975286 PAW double counting = 19010.58458162 -18866.15211903 entropy T*S EENTRO = 0.03976690 eigenvalues EBANDS = -2172.16270786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37476728 eV energy without entropy = -383.41453418 energy(sigma->0) = -383.38802291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4936806E-03 (-0.2699337E-02) number of electron 183.9999995 magnetization augmentation part 6.1458357 magnetization Broyden mixing: rms(total) = 0.14262E-01 rms(broyden)= 0.14128E-01 rms(prec ) = 0.22243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2820 3.3196 2.5324 1.2439 1.2439 1.0405 0.8594 0.8594 0.6929 0.6929 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20710.18520001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14617111 PAW double counting = 18998.76767145 -18854.32326246 entropy T*S EENTRO = 0.03956945 eigenvalues EBANDS = -2161.70827474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37526096 eV energy without entropy = -383.41483041 energy(sigma->0) = -383.38845077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1031325E-01 (-0.5825758E-03) number of electron 183.9999995 magnetization augmentation part 6.1446492 magnetization Broyden mixing: rms(total) = 0.13966E-01 rms(broyden)= 0.13953E-01 rms(prec ) = 0.18319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 4.2205 2.4914 2.0043 1.1605 1.1605 0.8791 0.8791 0.8090 0.7071 0.7071 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20721.97542668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24591659 PAW double counting = 18970.64493680 -18826.18837040 entropy T*S EENTRO = 0.03932458 eigenvalues EBANDS = -2150.04001934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38557421 eV energy without entropy = -383.42489878 energy(sigma->0) = -383.39868240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1145521E-01 (-0.5352770E-03) number of electron 183.9999995 magnetization augmentation part 6.1447080 magnetization Broyden mixing: rms(total) = 0.11453E-01 rms(broyden)= 0.11415E-01 rms(prec ) = 0.13520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 4.6739 2.3849 2.3849 1.1583 1.1583 1.0413 1.0413 0.9641 0.6857 0.6857 0.6460 0.3335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20731.23729383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30776204 PAW double counting = 18955.47805378 -18811.01801501 entropy T*S EENTRO = 0.03972886 eigenvalues EBANDS = -2140.85532949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39702941 eV energy without entropy = -383.43675828 energy(sigma->0) = -383.41027237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8846589E-02 (-0.1945868E-03) number of electron 183.9999995 magnetization augmentation part 6.1447007 magnetization Broyden mixing: rms(total) = 0.69059E-02 rms(broyden)= 0.68762E-02 rms(prec ) = 0.84421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4380 5.1850 2.4527 2.4527 1.1820 1.1820 1.0338 1.0338 1.0190 0.6961 0.6961 0.8171 0.6110 0.3333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20734.44019633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31808493 PAW double counting = 18958.72523982 -18814.26537264 entropy T*S EENTRO = 0.03937879 eigenvalues EBANDS = -2137.67107482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40587600 eV energy without entropy = -383.44525479 energy(sigma->0) = -383.41900227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5238929E-02 (-0.3954284E-04) number of electron 183.9999995 magnetization augmentation part 6.1446498 magnetization Broyden mixing: rms(total) = 0.36609E-02 rms(broyden)= 0.36560E-02 rms(prec ) = 0.48318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 5.8641 2.7996 2.4641 1.3983 1.3983 1.1828 0.9954 0.9954 0.9183 0.9183 0.6866 0.6866 0.6133 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20735.97544015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31813069 PAW double counting = 18962.50636460 -18818.04554191 entropy T*S EENTRO = 0.03948853 eigenvalues EBANDS = -2136.14218094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41111493 eV energy without entropy = -383.45060346 energy(sigma->0) = -383.42427777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7076965E-02 (-0.3953459E-04) number of electron 183.9999995 magnetization augmentation part 6.1445293 magnetization Broyden mixing: rms(total) = 0.32232E-02 rms(broyden)= 0.32202E-02 rms(prec ) = 0.40059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 6.6943 3.0274 2.2499 1.9392 1.2503 1.2503 1.1119 1.1119 0.9671 0.9671 0.8462 0.6883 0.6883 0.6005 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20737.46021589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31170076 PAW double counting = 18968.63166241 -18824.17001357 entropy T*S EENTRO = 0.03943205 eigenvalues EBANDS = -2134.65882190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41819190 eV energy without entropy = -383.45762394 energy(sigma->0) = -383.43133591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4354791E-02 (-0.2372443E-04) number of electron 183.9999995 magnetization augmentation part 6.1445590 magnetization Broyden mixing: rms(total) = 0.17220E-02 rms(broyden)= 0.17156E-02 rms(prec ) = 0.21912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6485 7.1479 3.6388 2.3704 2.3704 1.2803 1.2803 1.0606 1.0606 1.0785 1.0785 0.8494 0.8494 0.6880 0.6880 0.6015 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20738.16989525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30495806 PAW double counting = 18970.24246461 -18825.77985988 entropy T*S EENTRO = 0.03947275 eigenvalues EBANDS = -2133.94775123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42254669 eV energy without entropy = -383.46201944 energy(sigma->0) = -383.43570427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3441030E-02 (-0.2346408E-04) number of electron 183.9999995 magnetization augmentation part 6.1443517 magnetization Broyden mixing: rms(total) = 0.24459E-02 rms(broyden)= 0.24392E-02 rms(prec ) = 0.28098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6493 7.3909 3.9265 2.3332 2.3332 1.4298 1.1746 1.1746 1.2309 0.9374 0.9374 1.0346 1.0346 0.6866 0.6866 0.7886 0.6045 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20738.55460544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30082144 PAW double counting = 18973.50041233 -18829.03843520 entropy T*S EENTRO = 0.03950843 eigenvalues EBANDS = -2133.56175352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42598772 eV energy without entropy = -383.46549615 energy(sigma->0) = -383.43915719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8695717E-03 (-0.3622174E-05) number of electron 183.9999995 magnetization augmentation part 6.1442566 magnetization Broyden mixing: rms(total) = 0.95533E-03 rms(broyden)= 0.95262E-03 rms(prec ) = 0.11544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7279 7.9465 4.2956 2.5773 2.5773 1.7349 1.3979 1.1542 1.1542 1.1810 0.9819 0.9819 0.9744 0.9744 0.8599 0.6870 0.6870 0.6032 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20738.65138818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29980186 PAW double counting = 18973.67496600 -18829.21316969 entropy T*S EENTRO = 0.03945877 eigenvalues EBANDS = -2133.46459029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42685729 eV energy without entropy = -383.46631606 energy(sigma->0) = -383.44001021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9453288E-03 (-0.5222293E-05) number of electron 183.9999995 magnetization augmentation part 6.1443717 magnetization Broyden mixing: rms(total) = 0.79338E-03 rms(broyden)= 0.78742E-03 rms(prec ) = 0.90382E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7286 8.1576 4.7729 2.5658 2.5658 1.7297 1.1585 1.1585 1.3771 1.3771 0.9847 0.9847 0.6871 0.6871 0.9619 0.9619 0.8886 0.8886 0.6032 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20738.70707746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29711257 PAW double counting = 18971.92900955 -18827.46681137 entropy T*S EENTRO = 0.03942209 eigenvalues EBANDS = -2133.40752224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42780262 eV energy without entropy = -383.46722471 energy(sigma->0) = -383.44094331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2219215E-03 (-0.5553536E-06) number of electron 183.9999995 magnetization augmentation part 6.1443523 magnetization Broyden mixing: rms(total) = 0.37140E-03 rms(broyden)= 0.37124E-03 rms(prec ) = 0.45068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7636 8.3990 5.0027 2.7286 2.7286 1.7354 1.7354 1.2040 1.2040 1.2508 1.2508 0.3334 1.0282 1.0282 0.6870 0.6870 0.9358 0.9358 0.9431 0.8519 0.6030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20738.74100590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29737398 PAW double counting = 18972.14258558 -18827.68061170 entropy T*S EENTRO = 0.03943006 eigenvalues EBANDS = -2133.37386081 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42802454 eV energy without entropy = -383.46745460 energy(sigma->0) = -383.44116789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2281976E-03 (-0.6998445E-06) number of electron 183.9999995 magnetization augmentation part 6.1443280 magnetization Broyden mixing: rms(total) = 0.19399E-03 rms(broyden)= 0.19380E-03 rms(prec ) = 0.24837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8010 8.5019 5.6321 3.1563 2.4875 2.0614 2.0614 1.1753 1.1753 1.2887 1.2887 1.0132 1.0132 0.6870 0.6870 0.9513 0.9513 1.0097 0.8717 0.8717 0.3334 0.6030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20738.76386425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29732683 PAW double counting = 18971.74149826 -18827.27953084 entropy T*S EENTRO = 0.03942684 eigenvalues EBANDS = -2133.35117383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42825274 eV energy without entropy = -383.46767958 energy(sigma->0) = -383.44139502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1054054E-03 (-0.3906485E-06) number of electron 183.9999995 magnetization augmentation part 6.1443145 magnetization Broyden mixing: rms(total) = 0.18985E-03 rms(broyden)= 0.18936E-03 rms(prec ) = 0.21880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8044 8.5410 5.8063 3.3065 2.6813 2.2952 1.9452 1.1853 1.1853 1.1857 1.1857 1.1987 1.1987 0.3334 0.6870 0.6870 0.9406 0.9406 0.9832 0.9832 0.9349 0.8899 0.6030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20738.77248871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29738985 PAW double counting = 18971.76921457 -18827.30729828 entropy T*S EENTRO = 0.03942872 eigenvalues EBANDS = -2133.34266853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42835814 eV energy without entropy = -383.46778686 energy(sigma->0) = -383.44150105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4660521E-04 (-0.1476398E-06) number of electron 183.9999995 magnetization augmentation part 6.1443223 magnetization Broyden mixing: rms(total) = 0.10206E-03 rms(broyden)= 0.10203E-03 rms(prec ) = 0.12088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8321 8.6710 6.1657 3.7599 2.6072 2.2357 2.0520 1.3994 1.3994 1.2142 1.2142 1.2583 1.2583 0.3334 0.6870 0.6870 0.9875 0.9875 0.9785 0.9785 0.9416 0.8598 0.8598 0.6030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20738.77888887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29721590 PAW double counting = 18971.63055655 -18827.16860375 entropy T*S EENTRO = 0.03942594 eigenvalues EBANDS = -2133.33617476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42840475 eV energy without entropy = -383.46783069 energy(sigma->0) = -383.44154673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2484258E-04 (-0.1578102E-06) number of electron 183.9999995 magnetization augmentation part 6.1443436 magnetization Broyden mixing: rms(total) = 0.17537E-03 rms(broyden)= 0.17502E-03 rms(prec ) = 0.19336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8061 8.6820 6.2493 3.8289 2.5806 2.3453 2.1470 1.1794 1.1794 1.2461 1.2461 1.3187 1.3187 0.3334 0.6870 0.6870 0.9799 0.9799 1.0614 1.0614 0.9119 0.9119 0.9352 0.8735 0.6030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20738.78253550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29708924 PAW double counting = 18971.63832605 -18827.17632111 entropy T*S EENTRO = 0.03942137 eigenvalues EBANDS = -2133.33247389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42842959 eV energy without entropy = -383.46785096 energy(sigma->0) = -383.44157005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6399485E-05 (-0.4421811E-07) number of electron 183.9999995 magnetization augmentation part 6.1443436 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14381.64635865 -Hartree energ DENC = -20738.78841809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29727463 PAW double counting = 18971.74704162 -18827.28506053 entropy T*S EENTRO = 0.03942255 eigenvalues EBANDS = -2133.32676041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42843599 eV energy without entropy = -383.46785854 energy(sigma->0) = -383.44157684 -------------------------------------------------------------------------------------------------------- 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 -57.5302 2 -57.3875 3 -57.9526 4 -57.6809 5 -57.5290 6 -58.0461 7 -93.0214 8 -93.4889 9 -92.9770 10 -92.7207 11 -92.7353 12 -93.1593 13 -93.6003 14 -93.1924 15 -92.8143 16 -92.9408 17 -79.3371 18 -79.6949 19 -80.3901 20 -80.1888 21 -79.5691 22 -79.8825 23 -80.4828 24 -80.3046 25 -71.9397 26 -72.1907 27 -72.1099 28 -71.9869 29 -72.4767 30 -72.2640 31 -41.6822 32 -41.5737 33 -43.3900 34 -41.1744 35 -41.1252 36 -41.2384 37 -41.7640 38 -41.8127 39 -41.7285 40 -44.7682 41 -44.6910 42 -39.6678 43 -39.6686 44 -39.7575 45 -39.6306 46 -39.6848 47 -39.7428 48 -42.8521 49 -42.9102 50 -42.7549 51 -42.9010 52 -41.8105 53 -41.7149 54 -43.6092 55 -41.4379 56 -41.3492 57 -41.3498 58 -41.8539 59 -41.8715 60 -41.7977 61 -44.7740 62 -44.6713 63 -39.9229 64 -39.9191 65 -39.7996 66 -39.8197 67 -39.8355 68 -39.9545 69 -43.1865 70 -43.1504 71 -42.9647 72 -43.0435 E-fermi : -5.1583 XC(G=0): -1.0336 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0378 2.00000 2 -24.9670 2.00000 3 -24.4911 2.00000 4 -24.4208 2.00000 5 -24.2230 2.00000 6 -24.0497 2.00000 7 -23.7181 2.00000 8 -23.5246 2.00000 9 -20.6607 2.00000 10 -20.5025 2.00000 11 -20.3958 2.00000 12 -20.2775 2.00000 13 -19.5860 2.00000 14 -19.5039 2.00000 15 -17.3198 2.00000 16 -17.2212 2.00000 17 -16.8393 2.00000 18 -16.6809 2.00000 19 -16.4060 2.00000 20 -16.2428 2.00000 21 -13.7382 2.00000 22 -13.5615 2.00000 23 -13.4023 2.00000 24 -13.1968 2.00000 25 -12.8367 2.00000 26 -12.7703 2.00000 27 -12.5337 2.00000 28 -12.4556 2.00000 29 -12.3034 2.00000 30 -12.0813 2.00000 31 -11.7876 2.00000 32 -11.5781 2.00000 33 -11.5641 2.00000 34 -11.4052 2.00000 35 -11.2589 2.00000 36 -11.1742 2.00000 37 -10.6143 2.00000 38 -10.5016 2.00000 39 -10.2929 2.00000 40 -10.1599 2.00000 41 -10.0255 2.00000 42 -9.9125 2.00000 43 -9.8683 2.00000 44 -9.7755 2.00000 45 -9.6826 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98 -0.1325 -0.00000 99 -0.0340 -0.00000 100 -0.0051 -0.00000 101 0.1660 0.00000 102 0.2239 0.00000 103 0.2659 0.00000 104 0.3501 0.00000 105 0.3846 0.00000 106 0.3907 0.00000 107 0.5004 0.00000 108 0.5161 0.00000 109 0.5486 0.00000 110 0.6163 0.00000 111 0.6264 0.00000 112 0.6567 0.00000 113 0.6820 0.00000 114 0.7076 0.00000 115 0.7554 0.00000 116 0.7755 0.00000 117 0.8075 0.00000 118 0.8197 0.00000 119 0.8389 0.00000 120 0.8661 0.00000 121 0.8957 0.00000 122 0.9158 0.00000 123 0.9489 0.00000 124 1.0496 0.00000 125 1.0641 0.00000 126 1.0755 0.00000 127 1.0960 0.00000 128 1.1140 0.00000 129 1.1638 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 10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.532 17.994 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4929.84450 4003.75268 5448.03658 628.50831 -459.69215 1307.87663 Hartree 6918.33034 6126.89209 7693.58290 539.79385 -390.46552 1269.77828 E(xc) -723.92220 -724.22558 -724.05067 0.20631 -0.27399 -0.17004 Local -13837.57595-12119.97981-15111.04573 -1162.80118 829.65662 -2582.02291 n-local -65.53688 -61.95724 -64.32760 -0.16987 -0.06659 -1.14489 augment 10.91361 10.15817 10.00769 -0.30183 1.45076 -0.00543 Kinetic 2746.14927 2742.12777 2723.68466 -4.22141 18.80583 6.92986 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.0345621 -10.4691725 -11.3494254 1.0141921 -0.5850432 1.2415013 in kB -1.6083301 -1.8637190 -2.0204213 0.1805462 -0.1041492 0.2210117 external PRESSURE = -1.8308235 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.111515 -0.051126 -0.034246 4.92985 10.71729 3.57324 0.017551 0.196582 -0.012355 10.67342 10.80271 5.30168 0.136645 0.147728 0.061110 13.30028 9.47987 5.23988 -0.147939 0.237862 -0.365631 11.11318 8.45003 7.16375 -0.012364 -0.079973 0.244244 18.36907 11.50424 6.73682 -0.179367 0.150611 -0.024737 19.42718 14.51600 6.71814 -0.033953 -0.032566 -0.086979 19.22072 8.43824 6.64104 -0.053009 -0.064161 -0.158354 17.25774 6.42419 5.57058 -0.089560 -0.228443 -0.142875 17.10373 7.31509 8.50646 -0.077272 0.035628 -0.509658 8.30552 10.41181 2.66527 0.026061 0.061710 -0.023373 9.13233 10.23995 5.21721 -0.191033 -0.072284 0.008168 5.65474 11.25080 2.15546 0.071332 -0.143797 0.242314 3.86595 11.93368 4.00680 0.262541 -0.041033 -0.143559 18.14465 11.67672 5.10519 0.082019 0.003213 -0.033829 18.95657 10.00621 7.05680 0.124915 -0.203882 0.052714 19.31856 14.27618 5.06217 0.010397 0.108725 -0.054724 20.83804 15.37006 6.94459 0.047434 0.302241 0.251230 11.69632 9.52714 5.91869 0.107987 0.039366 -0.142035 10.23938 9.20115 8.45392 -0.127178 0.002427 -0.112662 13.82533 11.13215 5.21097 0.174865 -0.255336 -0.185333 17.84301 7.40493 6.89262 0.039696 0.195661 0.507556 18.15839 7.70207 9.80349 0.230377 -0.082236 0.100895 18.29508 5.16075 5.00365 -0.006715 0.193704 -0.148006 5.98555 9.98864 5.65969 -0.015359 -0.030639 0.059812 6.57837 11.56846 5.13588 -0.008428 0.030926 0.003213 7.55819 10.86685 2.22355 0.001073 -0.030297 0.009499 7.72080 7.46912 5.05167 0.002509 0.026810 -0.001837 8.83317 7.55003 3.66660 -0.040392 0.020974 0.021913 7.08094 7.60367 3.39171 0.009203 0.008198 0.012042 3.18853 9.26143 2.56042 -0.027638 -0.013448 -0.017850 3.51179 8.78552 4.24418 -0.031872 -0.023227 0.051404 4.64228 8.32274 2.96001 0.020207 -0.009442 -0.008890 5.09516 11.71094 1.51671 -0.130658 0.109622 -0.148600 3.01878 11.66729 4.38361 -0.213654 -0.052739 0.090037 11.17164 11.20902 3.96450 -0.034989 0.007883 -0.074645 10.65064 11.97580 6.23327 0.003542 -0.078283 -0.049139 14.08225 8.52257 6.05065 0.182404 -0.218884 0.189707 13.36508 9.03803 3.80040 -0.067230 0.020522 0.189818 10.17419 7.45788 6.57364 -0.044037 -0.044867 -0.008147 12.30670 7.76941 7.75361 -0.057168 0.045883 -0.049015 9.28902 9.53034 8.28245 0.075067 -0.055779 0.002418 10.70647 9.82216 9.10923 0.074789 0.015263 0.022705 14.66420 11.34165 4.66922 -0.009570 0.076013 -0.063729 13.88512 11.59566 6.10856 0.057525 0.209209 0.310884 19.40595 12.81231 8.49336 0.104103 0.043972 -0.031083 20.59359 12.44873 7.22197 -0.026899 0.016541 0.008068 18.55850 12.47867 4.72249 -0.030321 -0.005502 0.047225 16.72789 11.49427 8.65938 0.050849 -0.057385 0.137000 16.13344 10.78123 7.13641 -0.301222 -0.062269 0.076224 16.19861 12.56053 7.32272 0.094899 -0.280423 0.082623 17.95701 16.52029 6.94815 0.015391 0.074808 -0.054832 18.04825 15.62514 8.47670 0.009654 -0.000468 0.036908 17.01383 15.03590 7.16594 0.032826 -0.035035 -0.023176 19.52505 15.03056 4.48317 -0.027664 -0.100238 0.089767 20.84521 16.05090 7.64321 0.008063 -0.203005 -0.223418 19.55432 8.33675 5.18425 0.025935 0.002315 0.049628 20.38857 8.01642 7.46233 0.022635 -0.048008 0.025248 15.99911 5.77965 6.06191 0.075110 0.065369 -0.001831 17.00772 7.27551 4.37343 0.012601 0.020734 0.013926 15.97687 8.28782 8.60991 0.007111 -0.001809 0.005412 16.60489 5.92272 8.66910 0.013293 -0.055034 0.040846 18.35078 8.67635 10.01752 0.005946 0.052955 0.041271 18.97428 7.12428 10.00467 -0.075689 0.061241 -0.005602 19.02901 5.37307 4.32893 -0.069101 -0.017376 0.064955 18.56683 4.38887 5.60210 0.029349 -0.107405 0.091358 ----------------------------------------------------------------------------------- total drift: 0.011712 -0.043567 0.013606 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4284359891 eV energy without entropy= -383.4678585439 energy(sigma->0) = -383.44157684 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.180 2 0.672 1.504 0.017 2.193 3 0.672 1.507 0.017 2.196 4 0.672 1.496 0.013 2.181 5 0.673 1.509 0.017 2.199 6 0.671 1.504 0.017 2.193 7 0.667 0.962 0.336 1.965 8 0.672 0.957 0.315 1.944 9 0.678 0.965 0.270 1.914 10 0.681 0.986 0.237 1.904 11 0.679 0.982 0.237 1.898 12 0.667 0.970 0.342 1.979 13 0.672 0.958 0.318 1.947 14 0.673 0.964 0.274 1.911 15 0.678 0.980 0.237 1.896 16 0.680 0.978 0.233 1.891 17 1.243 2.951 0.010 4.204 18 1.236 2.975 0.005 4.216 19 1.242 2.954 0.010 4.206 20 1.245 2.944 0.011 4.200 21 1.243 2.949 0.010 4.202 22 1.234 2.981 0.005 4.220 23 1.242 2.950 0.010 4.201 24 1.246 2.941 0.010 4.196 25 0.974 2.200 0.006 3.180 26 0.964 2.231 0.014 3.209 27 0.972 2.226 0.015 3.212 28 0.974 2.190 0.006 3.170 29 0.963 2.238 0.014 3.215 30 0.963 2.234 0.014 3.211 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.162 41 0.156 0.006 0.000 0.163 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.154 0.001 0.000 0.154 45 0.150 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.163 0.004 0.000 0.168 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.148 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.162 0.002 0.000 0.164 57 0.160 0.002 0.000 0.162 58 0.162 0.002 0.000 0.164 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.153 0.006 0.000 0.159 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.160 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 692.570 User time (sec): 626.390 System time (sec): 66.179 Elapsed time (sec): 693.582 Maximum memory used (kb): 1290936. Average memory used (kb): N/A Minor page faults: 361758 Major page faults: 0 Voluntary context switches: 11622