./neb0_image07_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status: runningvasp.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 03:37:32 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.283- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86 5 0.549 0.583 0.489- 56 1.10 55 1.10 57 1.11 12 1.85 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.451 0.473 0.363- 45 1.50 44 1.51 27 1.73 25 1.74 11 0.378 0.421 0.491- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.604 0.577 0.435- 22 1.64 21 1.66 5 1.85 4 1.86 13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.563 0.367 0.554- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.361- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.278- 41 0.97 8 1.67 21 0.599 0.584 0.326- 54 0.98 12 1.66 22 0.623 0.501 0.457- 12 1.64 14 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.66 25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76 26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.73 27 0.469 0.556 0.363- 51 1.02 50 1.02 10 1.73 28 0.587 0.371 0.448- 14 1.73 16 1.76 15 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.356- 1 1.10 33 0.259 0.542 0.161- 17 0.98 34 0.265 0.373 0.349- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.244 0.379 0.238- 2 1.10 37 0.114 0.461 0.183- 3 1.10 38 0.125 0.437 0.295- 3 1.10 39 0.163 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.304- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.427- 9 1.49 44 0.477 0.423 0.418- 10 1.51 45 0.455 0.454 0.267- 10 1.50 46 0.347 0.372 0.450- 11 1.49 47 0.418 0.387 0.529- 11 1.49 48 0.317 0.476 0.565- 26 1.02 49 0.365 0.490 0.620- 26 1.02 50 0.496 0.567 0.324- 27 1.02 51 0.472 0.577 0.424- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.677 0.622 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.548 0.574 0.562- 5 1.10 56 0.531 0.542 0.458- 5 1.10 57 0.532 0.631 0.474- 5 1.11 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.687 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.392- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.525 0.417 0.561- 16 1.49 68 0.545 0.298 0.566- 16 1.49 69 0.604 0.435 0.656- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.221 0.363- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.218442250 0.526290410 0.331426440 0.270423350 0.396073980 0.282704830 0.140224320 0.455046800 0.232720860 0.643304490 0.640376830 0.481173740 0.548869620 0.582869960 0.489481860 0.591826160 0.776621600 0.481096880 0.272350220 0.489267630 0.289595680 0.171771010 0.534780940 0.250490600 0.363627830 0.538630060 0.365455320 0.451408800 0.473296370 0.363070980 0.377917140 0.420903950 0.490647960 0.604286430 0.576631890 0.435294110 0.639552080 0.726581010 0.436145760 0.632656060 0.422759660 0.429614010 0.567689940 0.321544990 0.359150040 0.562535140 0.367489470 0.554239250 0.284933760 0.522132100 0.191656630 0.312124600 0.509834960 0.360573390 0.196237850 0.560800340 0.156272760 0.136385050 0.595802150 0.277599840 0.599131840 0.584418780 0.325511290 0.622505830 0.500870280 0.457470160 0.635063900 0.715375130 0.325785070 0.687058850 0.767903440 0.451856150 0.397768420 0.474905080 0.407204480 0.348914800 0.459115780 0.576016540 0.468869840 0.555750200 0.362726230 0.587257910 0.370977680 0.448102260 0.597959670 0.386335980 0.640851000 0.602621810 0.258768730 0.321644470 0.206840560 0.497670940 0.389903470 0.226331320 0.577112430 0.355583140 0.259454430 0.542490640 0.160996400 0.265253660 0.373034130 0.348511910 0.302140450 0.377031430 0.255936150 0.243652790 0.379035910 0.237977770 0.113708930 0.461259920 0.182682820 0.124682960 0.437354090 0.294928570 0.162614400 0.415205640 0.209151010 0.177691910 0.583750260 0.112946050 0.107986650 0.583365980 0.303612680 0.380102730 0.558395410 0.275680290 0.362793870 0.597342090 0.426874360 0.477005830 0.423255500 0.417875330 0.454689280 0.453924420 0.266655100 0.346624180 0.371932880 0.450013410 0.417719200 0.387117680 0.529322170 0.317369920 0.475692270 0.564589520 0.365028000 0.489665070 0.619694180 0.495985480 0.567138110 0.324454330 0.472459050 0.577044860 0.423992050 0.637784990 0.640999350 0.553898770 0.677220410 0.621501640 0.468950340 0.611921810 0.626047760 0.302028910 0.548016220 0.574090950 0.561791750 0.530548260 0.541815680 0.457629530 0.532107250 0.630983780 0.473697250 0.591083340 0.827033560 0.451657410 0.593864690 0.782218090 0.554021980 0.559720430 0.752573960 0.465913720 0.643080960 0.752756140 0.287841930 0.687355460 0.802747250 0.496619140 0.644092650 0.418104370 0.332996000 0.671850730 0.402784530 0.484627380 0.525991070 0.289726930 0.392244360 0.559542680 0.364569200 0.279878950 0.525493100 0.416994090 0.561404980 0.545381170 0.298115880 0.566119020 0.604295580 0.434991990 0.656355120 0.624951890 0.357139700 0.654550330 0.627300580 0.270036400 0.277651430 0.612220000 0.221095860 0.362970520 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) 0.21844225 0.52629041 0.33142644 0.27042335 0.39607398 0.28270483 0.14022432 0.45504680 0.23272086 0.64330449 0.64037683 0.48117374 0.54886962 0.58286996 0.48948186 0.59182616 0.77662160 0.48109688 0.27235022 0.48926763 0.28959568 0.17177101 0.53478094 0.25049060 0.36362783 0.53863006 0.36545532 0.45140880 0.47329637 0.36307098 0.37791714 0.42090395 0.49064796 0.60428643 0.57663189 0.43529411 0.63955208 0.72658101 0.43614576 0.63265606 0.42275966 0.42961401 0.56768994 0.32154499 0.35915004 0.56253514 0.36748947 0.55423925 0.28493376 0.52213210 0.19165663 0.31212460 0.50983496 0.36057339 0.19623785 0.56080034 0.15627276 0.13638505 0.59580215 0.27759984 0.59913184 0.58441878 0.32551129 0.62250583 0.50087028 0.45747016 0.63506390 0.71537513 0.32578507 0.68705885 0.76790344 0.45185615 0.39776842 0.47490508 0.40720448 0.34891480 0.45911578 0.57601654 0.46886984 0.55575020 0.36272623 0.58725791 0.37097768 0.44810226 0.59795967 0.38633598 0.64085100 0.60262181 0.25876873 0.32164447 0.20684056 0.49767094 0.38990347 0.22633132 0.57711243 0.35558314 0.25945443 0.54249064 0.16099640 0.26525366 0.37303413 0.34851191 0.30214045 0.37703143 0.25593615 0.24365279 0.37903591 0.23797777 0.11370893 0.46125992 0.18268282 0.12468296 0.43735409 0.29492857 0.16261440 0.41520564 0.20915101 0.17769191 0.58375026 0.11294605 0.10798665 0.58336598 0.30361268 0.38010273 0.55839541 0.27568029 0.36279387 0.59734209 0.42687436 0.47700583 0.42325550 0.41787533 0.45468928 0.45392442 0.26665510 0.34662418 0.37193288 0.45001341 0.41771920 0.38711768 0.52932217 0.31736992 0.47569227 0.56458952 0.36502800 0.48966507 0.61969418 0.49598548 0.56713811 0.32445433 0.47245905 0.57704486 0.42399205 0.63778499 0.64099935 0.55389877 0.67722041 0.62150164 0.46895034 0.61192181 0.62604776 0.30202891 0.54801622 0.57409095 0.56179175 0.53054826 0.54181568 0.45762953 0.53210725 0.63098378 0.47369725 0.59108334 0.82703356 0.45165741 0.59386469 0.78221809 0.55402198 0.55972043 0.75257396 0.46591372 0.64308096 0.75275614 0.28784193 0.68735546 0.80274725 0.49661914 0.64409265 0.41810437 0.33299600 0.67185073 0.40278453 0.48462738 0.52599107 0.28972693 0.39224436 0.55954268 0.36456920 0.27987895 0.52549310 0.41699409 0.56140498 0.54538117 0.29811588 0.56611902 0.60429558 0.43499199 0.65635512 0.62495189 0.35713970 0.65455033 0.62730058 0.27003640 0.27765143 0.61222000 0.22109586 0.36297052 position of ions in cartesian coordinates (Angst): 6.55326750 10.52580820 4.97139660 8.11270050 7.92147960 4.24057245 4.20672960 9.10093600 3.49081290 19.29913470 12.80753660 7.21760610 16.46608860 11.65739920 7.34222790 17.75478480 15.53243200 7.21645320 8.17050660 9.78535260 4.34393520 5.15313030 10.69561880 3.75735900 10.90883490 10.77260120 5.48182980 13.54226400 9.46592740 5.44606470 11.33751420 8.41807900 7.35971940 18.12859290 11.53263780 6.52941165 19.18656240 14.53162020 6.54218640 18.97968180 8.45519320 6.44421015 17.03069820 6.43089980 5.38725060 16.87605420 7.34978940 8.31358875 8.54801280 10.44264200 2.87484945 9.36373800 10.19669920 5.40860085 5.88713550 11.21600680 2.34409140 4.09155150 11.91604300 4.16399760 17.97395520 11.68837560 4.88266935 18.67517490 10.01740560 6.86205240 19.05191700 14.30750260 4.88677605 20.61176550 15.35806880 6.77784225 11.93305260 9.49810160 6.10806720 10.46744400 9.18231560 8.64024810 14.06609520 11.11500400 5.44089345 17.61773730 7.41955360 6.72153390 17.93879010 7.72671960 9.61276500 18.07865430 5.17537460 4.82466705 6.20521680 9.95341880 5.84855205 6.78993960 11.54224860 5.33374710 7.78363290 10.84981280 2.41494600 7.95760980 7.46068260 5.22767865 9.06421350 7.54062860 3.83904225 7.30958370 7.58071820 3.56966655 3.41126790 9.22519840 2.74024230 3.74048880 8.74708180 4.42392855 4.87843200 8.30411280 3.13726515 5.33075730 11.67500520 1.69419075 3.23959950 11.66731960 4.55419020 11.40308190 11.16790820 4.13520435 10.88381610 11.94684180 6.40311540 14.31017490 8.46511000 6.26812995 13.64067840 9.07848840 3.99982650 10.39872540 7.43865760 6.75020115 12.53157600 7.74235360 7.93983255 9.52109760 9.51384540 8.46884280 10.95084000 9.79330140 9.29541270 14.87956440 11.34276220 4.86681495 14.17377150 11.54089720 6.35988075 19.13354970 12.81998700 8.30848155 20.31661230 12.43003280 7.03425510 18.35765430 12.52095520 4.53043365 16.44048660 11.48181900 8.42687625 15.91644780 10.83631360 6.86444295 15.96321750 12.61967560 7.10545875 17.73250020 16.54067120 6.77486115 17.81594070 15.64436180 8.31032970 16.79161290 15.05147920 6.98870580 19.29242880 15.05512280 4.31762895 20.62066380 16.05494500 7.44928710 19.32277950 8.36208740 4.99494000 20.15552190 8.05569060 7.26941070 15.77973210 5.79453860 5.88366540 16.78628040 7.29138400 4.19818425 15.76479300 8.33988180 8.42107470 16.36143510 5.96231760 8.49178530 18.12886740 8.69983980 9.84532680 18.74855670 7.14279400 9.81825495 18.81901740 5.40072800 4.16477145 18.36660000 4.42191720 5.44455780 -------------------------------------------------------------------------------------------------------- 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 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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 2393 Maximum index for augmentation-charges 1421 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450477E+04 (-0.4423271E+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 = 15076.54520059 -Hartree energ DENC = -20592.84611676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29848439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01671326 eigenvalues EBANDS = -1103.35429266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.47651449 eV energy without entropy = 1450.49322775 energy(sigma->0) = 1450.48208558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222868E+04 (-0.1146565E+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 = 15076.54520059 -Hartree energ DENC = -20592.84611676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29848439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04867231 eigenvalues EBANDS = -2326.28721604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.60897668 eV energy without entropy = 227.56030436 energy(sigma->0) = 227.59275257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5924774E+03 (-0.5889393E+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 = 15076.54520059 -Hartree energ DENC = -20592.84611676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29848439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02696380 eigenvalues EBANDS = -2918.74286524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.86838103 eV energy without entropy = -364.89534483 energy(sigma->0) = -364.87736897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6817252E+02 (-0.6792580E+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 = 15076.54520059 -Hartree energ DENC = -20592.84611676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29848439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03882459 eigenvalues EBANDS = -2986.92724484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.04089984 eV energy without entropy = -433.07972443 energy(sigma->0) = -433.05384137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1499828E+01 (-0.1497047E+01) number of electron 183.9999955 magnetization augmentation part 8.2809588 magnetization Broyden mixing: rms(total) = 0.42633E+01 rms(broyden)= 0.42609E+01 rms(prec ) = 0.44230E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -20592.84611676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.29848439 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03926098 eigenvalues EBANDS = -2988.42750907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54072768 eV energy without entropy = -434.57998866 energy(sigma->0) = -434.55381468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4575060E+02 (-0.1484947E+02) number of electron 183.9999958 magnetization augmentation part 6.3806347 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21020.82398003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.52333181 PAW double counting = 10131.63889873 -9986.14817558 entropy T*S EENTRO = 0.03910480 eigenvalues EBANDS = -2534.80621805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.79013214 eV energy without entropy = -388.82923694 energy(sigma->0) = -388.80316707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3429291E+01 (-0.1297256E+01) number of electron 183.9999959 magnetization augmentation part 6.0955487 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= 1.2898 1.2898 1.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21163.00488189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.64376298 PAW double counting = 15032.43273166 -14887.65834142 entropy T*S EENTRO = 0.02219121 eigenvalues EBANDS = -2396.58320972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.36084099 eV energy without entropy = -385.38303220 energy(sigma->0) = -385.36823806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1469268E+01 (-0.1867066E+00) number of electron 183.9999957 magnetization augmentation part 6.1879058 magnetization Broyden mixing: rms(total) = 0.43245E+00 rms(broyden)= 0.43238E+00 rms(prec ) = 0.45264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 2.2461 1.0684 1.0684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21237.58446048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.64868743 PAW double counting = 17284.28541875 -17139.72766235 entropy T*S EENTRO = 0.05428482 eigenvalues EBANDS = -2324.35474744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89157308 eV energy without entropy = -383.94585790 energy(sigma->0) = -383.90966802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5148572E+00 (-0.1661632E+00) number of electron 183.9999958 magnetization augmentation part 6.1654649 magnetization Broyden mixing: rms(total) = 0.11832E+00 rms(broyden)= 0.11814E+00 rms(prec ) = 0.13837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 2.3348 1.0709 1.0709 0.7782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21319.67911014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64725378 PAW double counting = 18919.78603997 -18775.52073090 entropy T*S EENTRO = 0.02845199 eigenvalues EBANDS = -2245.42552677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37671589 eV energy without entropy = -383.40516787 energy(sigma->0) = -383.38619988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7598233E-01 (-0.1961418E-01) number of electron 183.9999958 magnetization augmentation part 6.1539988 magnetization Broyden mixing: rms(total) = 0.94527E-01 rms(broyden)= 0.94455E-01 rms(prec ) = 0.11055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 2.3014 1.1406 0.9187 0.7892 0.7892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21340.62214946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29855074 PAW double counting = 19059.58079550 -18915.30772964 entropy T*S EENTRO = 0.03203768 eigenvalues EBANDS = -2225.06914455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30073355 eV energy without entropy = -383.33277123 energy(sigma->0) = -383.31141278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2465816E-01 (-0.1159198E-01) number of electron 183.9999958 magnetization augmentation part 6.1491249 magnetization Broyden mixing: rms(total) = 0.77607E-01 rms(broyden)= 0.77502E-01 rms(prec ) = 0.94352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 2.2327 1.3940 1.0989 1.0989 0.8844 0.4450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21349.58887673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42898184 PAW double counting = 19043.42888803 -18899.11711685 entropy T*S EENTRO = 0.04290454 eigenvalues EBANDS = -2216.25776241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27607539 eV energy without entropy = -383.31897993 energy(sigma->0) = -383.29037691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3402984E-01 (-0.8990293E-02) number of electron 183.9999958 magnetization augmentation part 6.1507748 magnetization Broyden mixing: rms(total) = 0.68279E-01 rms(broyden)= 0.68106E-01 rms(prec ) = 0.81041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1874 2.0481 2.0481 1.0616 1.0616 0.8484 0.8484 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21364.76282803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66067249 PAW double counting = 19025.97392392 -18881.60488439 entropy T*S EENTRO = 0.05056935 eigenvalues EBANDS = -2201.34640507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24204555 eV energy without entropy = -383.29261490 energy(sigma->0) = -383.25890200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1325033E-01 (-0.7063491E-02) number of electron 183.9999958 magnetization augmentation part 6.1491138 magnetization Broyden mixing: rms(total) = 0.48182E-01 rms(broyden)= 0.47999E-01 rms(prec ) = 0.62235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 2.3043 2.3043 1.1137 1.1137 0.8578 0.7275 0.7275 0.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21377.88550597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89344513 PAW double counting = 19022.73450911 -18878.33908104 entropy T*S EENTRO = 0.05527624 eigenvalues EBANDS = -2188.47434489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22879522 eV energy without entropy = -383.28407147 energy(sigma->0) = -383.24722064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6783332E-02 (-0.1907098E-02) number of electron 183.9999957 magnetization augmentation part 6.1449338 magnetization Broyden mixing: rms(total) = 0.59676E-01 rms(broyden)= 0.59482E-01 rms(prec ) = 0.69505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1670 2.5507 2.5507 1.1092 1.1092 0.8960 0.8073 0.8073 0.3986 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21389.70024626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08477219 PAW double counting = 19019.01389409 -18874.59634064 entropy T*S EENTRO = 0.04926901 eigenvalues EBANDS = -2176.86026646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22201189 eV energy without entropy = -383.27128090 energy(sigma->0) = -383.23843490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3449719E-02 (-0.8053276E-03) number of electron 183.9999957 magnetization augmentation part 6.1439434 magnetization Broyden mixing: rms(total) = 0.55945E-01 rms(broyden)= 0.55894E-01 rms(prec ) = 0.64173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1685 2.6967 2.6967 1.1421 1.1421 0.9579 0.9579 0.9550 0.3856 0.3758 0.3758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21398.87700568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21128218 PAW double counting = 19006.78136623 -18862.34392489 entropy T*S EENTRO = 0.05151572 eigenvalues EBANDS = -2167.82870191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21856217 eV energy without entropy = -383.27007789 energy(sigma->0) = -383.23573408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8790252E-03 (-0.2948112E-02) number of electron 183.9999958 magnetization augmentation part 6.1437211 magnetization Broyden mixing: rms(total) = 0.20066E-01 rms(broyden)= 0.19873E-01 rms(prec ) = 0.26140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 3.3726 2.5214 1.2932 1.2932 0.9598 0.9598 1.0930 0.8905 0.3840 0.3660 0.3660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21407.64373563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30847766 PAW double counting = 18991.36087591 -18846.91283900 entropy T*S EENTRO = 0.04999342 eigenvalues EBANDS = -2159.16911974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21944120 eV energy without entropy = -383.26943462 energy(sigma->0) = -383.23610567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1048044E-01 (-0.6917793E-03) number of electron 183.9999958 magnetization augmentation part 6.1438094 magnetization Broyden mixing: rms(total) = 0.17199E-01 rms(broyden)= 0.17133E-01 rms(prec ) = 0.20818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 3.5283 2.5012 1.3219 1.3219 0.9821 0.9821 1.1083 0.9194 0.6952 0.3863 0.3712 0.3712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21418.68159228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40889256 PAW double counting = 18973.93507475 -18829.47845068 entropy T*S EENTRO = 0.05148283 eigenvalues EBANDS = -2148.25223501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22992164 eV energy without entropy = -383.28140447 energy(sigma->0) = -383.24708258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5814087E-02 (-0.2417997E-03) number of electron 183.9999958 magnetization augmentation part 6.1435815 magnetization Broyden mixing: rms(total) = 0.84552E-02 rms(broyden)= 0.84340E-02 rms(prec ) = 0.11877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 3.9171 2.4424 1.6268 1.1863 1.1863 1.0256 1.0256 0.9300 0.9300 0.7481 0.3847 0.3731 0.3731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21422.05088231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43064444 PAW double counting = 18970.43016865 -18825.97278141 entropy T*S EENTRO = 0.05066320 eigenvalues EBANDS = -2144.91045449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23573573 eV energy without entropy = -383.28639893 energy(sigma->0) = -383.25262346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9998043E-02 (-0.1612794E-03) number of electron 183.9999958 magnetization augmentation part 6.1427447 magnetization Broyden mixing: rms(total) = 0.10041E-01 rms(broyden)= 0.10025E-01 rms(prec ) = 0.12330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 5.2939 2.4662 2.4662 1.2261 1.2261 0.9643 0.9643 1.1762 0.9776 0.7405 0.7405 0.3851 0.3717 0.3717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21427.65932824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46270134 PAW double counting = 18970.73862684 -18826.27993834 entropy T*S EENTRO = 0.05028073 eigenvalues EBANDS = -2139.34498227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24573377 eV energy without entropy = -383.29601449 energy(sigma->0) = -383.26249401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7896542E-02 (-0.1095940E-03) number of electron 183.9999958 magnetization augmentation part 6.1425481 magnetization Broyden mixing: rms(total) = 0.56624E-02 rms(broyden)= 0.56540E-02 rms(prec ) = 0.67269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 6.0352 2.7753 2.4042 1.2983 1.2195 1.2195 1.0179 1.0179 0.9383 0.9383 0.7671 0.7671 0.3851 0.3718 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21432.15639464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47711730 PAW double counting = 18966.27876062 -18821.81796127 entropy T*S EENTRO = 0.05079402 eigenvalues EBANDS = -2134.87285252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25363031 eV energy without entropy = -383.30442433 energy(sigma->0) = -383.27056165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5328299E-02 (-0.1063243E-03) number of electron 183.9999958 magnetization augmentation part 6.1431951 magnetization Broyden mixing: rms(total) = 0.76406E-02 rms(broyden)= 0.76079E-02 rms(prec ) = 0.86393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4539 6.3244 2.9333 2.4461 1.4602 1.4602 0.9570 0.9570 1.1372 1.0749 1.0749 0.7794 0.7794 0.7496 0.3851 0.3718 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21433.41355300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47203511 PAW double counting = 18966.17583089 -18821.71436149 entropy T*S EENTRO = 0.05135443 eigenvalues EBANDS = -2133.61717072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25895861 eV energy without entropy = -383.31031304 energy(sigma->0) = -383.27607675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4096596E-02 (-0.2682790E-04) number of electron 183.9999958 magnetization augmentation part 6.1428523 magnetization Broyden mixing: rms(total) = 0.44913E-02 rms(broyden)= 0.44905E-02 rms(prec ) = 0.50728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 7.0132 3.3229 2.3338 2.2749 1.2779 1.2779 0.9959 0.9959 0.9037 0.9037 0.9423 0.9423 0.8354 0.8354 0.3851 0.3718 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21433.98697325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46844802 PAW double counting = 18970.60492628 -18826.14447140 entropy T*S EENTRO = 0.05109090 eigenvalues EBANDS = -2133.04298194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26305521 eV energy without entropy = -383.31414611 energy(sigma->0) = -383.28008551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3745009E-02 (-0.3634428E-04) number of electron 183.9999958 magnetization augmentation part 6.1427443 magnetization Broyden mixing: rms(total) = 0.22386E-02 rms(broyden)= 0.22118E-02 rms(prec ) = 0.25901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5628 7.4746 3.7956 2.3934 2.3934 1.1840 1.1840 1.1998 0.9622 0.9622 0.9504 0.9504 0.9576 0.9576 0.8182 0.8182 0.3851 0.3718 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21434.48577674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46130285 PAW double counting = 18974.06204262 -18829.60046304 entropy T*S EENTRO = 0.05076844 eigenvalues EBANDS = -2132.54158053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26680021 eV energy without entropy = -383.31756866 energy(sigma->0) = -383.28372303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1221752E-02 (-0.7073055E-05) number of electron 183.9999958 magnetization augmentation part 6.1426546 magnetization Broyden mixing: rms(total) = 0.13869E-02 rms(broyden)= 0.13860E-02 rms(prec ) = 0.15956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 7.6891 4.0246 2.4226 2.4226 1.2847 1.2847 0.9652 0.9652 1.1473 1.1473 0.9963 0.9963 0.8383 0.8383 0.8359 0.8359 0.3851 0.3718 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21434.63283821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45954388 PAW double counting = 18974.48384708 -18830.02234032 entropy T*S EENTRO = 0.05084399 eigenvalues EBANDS = -2132.39398458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26802197 eV energy without entropy = -383.31886596 energy(sigma->0) = -383.28496996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.7676422E-03 (-0.2921913E-05) number of electron 183.9999958 magnetization augmentation part 6.1426879 magnetization Broyden mixing: rms(total) = 0.43429E-03 rms(broyden)= 0.42998E-03 rms(prec ) = 0.60051E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6248 8.0635 4.6160 2.5518 2.5518 1.3890 1.3890 1.3381 0.9754 0.9754 0.9992 0.9992 1.0983 1.0983 0.8215 0.8215 0.8395 0.8395 0.3718 0.3718 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21434.68004765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45799382 PAW double counting = 18974.42090086 -18829.95942696 entropy T*S EENTRO = 0.05090293 eigenvalues EBANDS = -2132.34601878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26878961 eV energy without entropy = -383.31969253 energy(sigma->0) = -383.28575725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5581434E-03 (-0.2132736E-05) number of electron 183.9999958 magnetization augmentation part 6.1426744 magnetization Broyden mixing: rms(total) = 0.34436E-03 rms(broyden)= 0.34414E-03 rms(prec ) = 0.43909E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6583 8.2454 5.0916 2.6350 2.6350 1.8319 1.3933 1.2773 1.2773 0.9681 0.9681 1.0096 1.0096 0.8528 0.8528 0.9685 0.9685 0.8551 0.8551 0.3718 0.3718 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21434.71724577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45722476 PAW double counting = 18974.50080404 -18830.03937680 entropy T*S EENTRO = 0.05089683 eigenvalues EBANDS = -2132.30855700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26934775 eV energy without entropy = -383.32024458 energy(sigma->0) = -383.28631336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2752761E-03 (-0.6375502E-06) number of electron 183.9999958 magnetization augmentation part 6.1426793 magnetization Broyden mixing: rms(total) = 0.25237E-03 rms(broyden)= 0.25205E-03 rms(prec ) = 0.31363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6918 8.4356 5.4473 3.0160 2.6112 2.0827 1.4919 1.2968 1.2968 0.9760 0.9760 1.0144 1.0144 1.0219 1.0219 1.0104 0.8335 0.8335 0.8557 0.8557 0.3718 0.3718 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21434.73861687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45687848 PAW double counting = 18974.09855429 -18829.63720179 entropy T*S EENTRO = 0.05090255 eigenvalues EBANDS = -2132.28704587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26962303 eV energy without entropy = -383.32052557 energy(sigma->0) = -383.28659054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1276525E-03 (-0.4533430E-06) number of electron 183.9999958 magnetization augmentation part 6.1426875 magnetization Broyden mixing: rms(total) = 0.16604E-03 rms(broyden)= 0.16593E-03 rms(prec ) = 0.20524E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7222 8.4354 5.7515 3.1464 2.5605 2.1332 2.1332 1.4442 1.4442 0.9698 0.9698 1.0122 1.0122 1.0860 1.0860 0.9621 0.9621 0.8408 0.8408 0.8461 0.8461 0.3718 0.3718 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21434.75664635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45692134 PAW double counting = 18973.75744698 -18829.29606863 entropy T*S EENTRO = 0.05090534 eigenvalues EBANDS = -2132.26921555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26975068 eV energy without entropy = -383.32065602 energy(sigma->0) = -383.28671913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6807891E-04 (-0.2216923E-06) number of electron 183.9999958 magnetization augmentation part 6.1426820 magnetization Broyden mixing: rms(total) = 0.17145E-03 rms(broyden)= 0.17141E-03 rms(prec ) = 0.19823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7650 8.6172 6.2316 3.8611 2.7057 2.4481 1.9825 1.3368 1.3368 0.9755 0.9755 1.0174 1.0174 1.1973 1.1973 1.0393 1.0393 0.8338 0.8338 0.8959 0.8438 0.8438 0.3718 0.3718 0.3851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21434.77671305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45715421 PAW double counting = 18973.71257782 -18829.25122405 entropy T*S EENTRO = 0.05090643 eigenvalues EBANDS = -2132.24942631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26981876 eV energy without entropy = -383.32072519 energy(sigma->0) = -383.28678757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2784476E-04 (-0.1493165E-06) number of electron 183.9999958 magnetization augmentation part 6.1426750 magnetization Broyden mixing: rms(total) = 0.10861E-03 rms(broyden)= 0.10803E-03 rms(prec ) = 0.11954E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7464 8.6649 6.3027 3.9324 2.5836 2.5836 1.9978 1.4300 1.4300 0.9761 0.9761 1.2079 1.2079 1.0127 1.0127 0.3718 0.3718 0.3851 1.0644 1.0644 0.8357 0.8357 0.8788 0.8788 0.8283 0.8283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21434.78606719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45715600 PAW double counting = 18973.64048026 -18829.17913972 entropy T*S EENTRO = 0.05089343 eigenvalues EBANDS = -2132.24007556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26984660 eV energy without entropy = -383.32074003 energy(sigma->0) = -383.28681108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8819055E-05 (-0.6472259E-07) number of electron 183.9999958 magnetization augmentation part 6.1426750 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15076.54520059 -Hartree energ DENC = -21434.78733061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45714563 PAW double counting = 18973.70683843 -18829.24548864 entropy T*S EENTRO = 0.05089175 eigenvalues EBANDS = -2132.23881816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26985542 eV energy without entropy = -383.32074717 energy(sigma->0) = -383.28681934 -------------------------------------------------------------------------------------------------------- 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 -57.5544 2 -57.3978 3 -57.9473 4 -57.6508 5 -57.5301 6 -58.0545 7 -93.0283 8 -93.4960 9 -93.0036 10 -92.7495 11 -92.7604 12 -93.1573 13 -93.6012 14 -93.1315 15 -92.8270 16 -92.7681 17 -79.3380 18 -79.6693 19 -80.4097 20 -80.2217 21 -79.5846 22 -79.8144 23 -80.5288 24 -80.3113 25 -71.9488 26 -72.2202 27 -72.1711 28 -71.9321 29 -72.1559 30 -72.3111 31 -41.6756 32 -41.5801 33 -43.3819 34 -41.1944 35 -41.1496 36 -41.2567 37 -41.7462 38 -41.7805 39 -41.7141 40 -44.7253 41 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----------------------------------------------------------------------------------- 6.55327 10.52581 4.97140 -0.010053 -0.000000 -0.009414 8.11270 7.92148 4.24057 0.002467 -0.006381 0.007461 4.20673 9.10094 3.49081 0.006690 0.009489 0.000808 19.29913 12.80754 7.21761 0.043929 -0.062025 0.019323 16.46609 11.65740 7.34223 -0.119636 0.138201 -0.103789 17.75478 15.53243 7.21645 0.000738 -0.008800 -0.003107 8.17051 9.78535 4.34394 -0.042990 -0.002522 -0.016991 5.15313 10.69562 3.75736 -0.013238 -0.003458 0.003286 10.90883 10.77260 5.48183 0.004931 -0.040075 -0.000356 13.54226 9.46593 5.44606 -0.067202 -0.080898 -0.173458 11.33751 8.41808 7.35972 0.022590 0.080692 -0.026258 18.12859 11.53264 6.52941 -0.066413 -0.050498 -0.024138 19.18656 14.53162 6.54219 0.047743 -0.027075 -0.004604 18.97968 8.45519 6.44421 0.034738 0.094308 0.104287 17.03070 6.43090 5.38725 0.067730 0.038329 0.091945 16.87605 7.34979 8.31359 0.029568 0.039575 0.089614 8.54801 10.44264 2.87485 -0.017304 -0.000259 -0.026905 9.36374 10.19670 5.40860 -0.019419 0.035929 0.030292 5.88714 11.21601 2.34409 -0.022926 0.024196 -0.025143 4.09155 11.91604 4.16400 -0.029206 -0.009464 0.015613 17.97396 11.68838 4.88267 0.011761 0.044589 0.124174 18.67517 10.01741 6.86205 0.116967 -0.013850 -0.001320 19.05192 14.30750 4.88678 0.006459 0.015666 0.015450 20.61177 15.35807 6.77784 0.038915 0.056894 -0.054094 11.93305 9.49810 6.10807 -0.000162 -0.007443 -0.067057 10.46744 9.18232 8.64025 0.041513 -0.041441 -0.036355 14.06610 11.11500 5.44089 -0.013501 -0.137287 -0.004407 17.61774 7.41955 6.72153 -0.032790 -0.087385 -0.176985 17.93879 7.72672 9.61276 0.095462 -0.003303 0.058310 18.07865 5.17537 4.82467 -0.039154 0.039612 0.011841 6.20522 9.95342 5.84855 0.000133 0.002654 -0.001136 6.78994 11.54225 5.33375 0.002477 -0.002346 -0.003625 7.78363 10.84981 2.41495 0.013048 -0.009526 0.003910 7.95761 7.46068 5.22768 -0.003281 0.000251 0.000605 9.06421 7.54063 3.83904 -0.001090 -0.000678 0.000717 7.30958 7.58072 3.56967 -0.004380 -0.005518 -0.002791 3.41127 9.22520 2.74024 -0.003097 0.000573 -0.004173 3.74049 8.74708 4.42393 -0.001455 0.002748 0.000100 4.87843 8.30411 3.13727 -0.002368 -0.002147 -0.001149 5.33076 11.67501 1.69419 0.013970 -0.013611 0.024711 3.23960 11.66732 4.55419 0.021777 -0.001847 -0.006895 11.40308 11.16791 4.13520 -0.049676 -0.008283 -0.006875 10.88382 11.94684 6.40312 0.001782 -0.009645 -0.006778 14.31017 8.46511 6.26813 -0.010857 0.129520 -0.088588 13.64068 9.07849 3.99983 -0.097941 -0.100761 0.105125 10.39873 7.43866 6.75020 -0.050832 -0.064282 0.022787 12.53158 7.74235 7.93983 -0.012818 -0.009298 0.010718 9.52110 9.51385 8.46884 -0.013673 0.013845 0.013541 10.95084 9.79330 9.29541 -0.019852 -0.004495 -0.009114 14.87956 11.34276 4.86681 -0.047774 0.076796 -0.043139 14.17377 11.54090 6.35988 -0.053378 0.130101 -0.078655 19.13355 12.81999 8.30848 0.124940 0.039508 0.008029 20.31661 12.43003 7.03426 0.161776 0.096677 0.054901 18.35765 12.52096 4.53043 -0.058933 -0.040248 0.039499 16.44049 11.48182 8.42688 0.160509 0.085348 -0.008861 15.91645 10.83631 6.86444 -0.209937 0.028911 0.163867 15.96322 12.61968 7.10546 0.117676 -0.321216 0.129152 17.73250 16.54067 6.77486 0.001177 0.004948 -0.002200 17.81594 15.64436 8.31033 0.007443 -0.000822 0.001005 16.79161 15.05148 6.98871 0.007794 -0.005539 -0.002797 19.29243 15.05512 4.31763 0.000120 0.014992 -0.032238 20.62066 16.05495 7.44929 0.014118 0.065951 0.038825 19.32278 8.36209 4.99494 0.007707 -0.027231 -0.047137 20.15552 8.05569 7.26941 0.010948 -0.035560 -0.014200 15.77973 5.79454 5.88367 -0.024150 -0.017289 0.003316 16.78628 7.29138 4.19818 -0.004703 0.016858 -0.026221 15.76479 8.33988 8.42107 0.001672 -0.009983 0.002281 16.36144 5.96232 8.49179 -0.004491 -0.023189 -0.005563 18.12887 8.69984 9.84533 -0.009794 -0.081483 -0.017443 18.74856 7.14279 9.81825 -0.073686 0.068647 -0.019924 18.81902 5.40073 4.16477 0.010922 -0.001079 -0.015099 18.36660 4.42192 5.44456 -0.000029 -0.017571 0.003486 ----------------------------------------------------------------------------------- total drift: -0.025722 -0.023527 -0.013619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2698554237 eV energy without entropy= -383.3207471733 energy(sigma->0) = -383.28681934 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.673 1.503 0.013 2.189 5 0.673 1.511 0.017 2.201 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.335 1.963 8 0.672 0.958 0.318 1.948 9 0.678 0.960 0.266 1.904 10 0.680 0.984 0.237 1.902 11 0.679 0.982 0.235 1.896 12 0.667 0.970 0.341 1.978 13 0.672 0.962 0.320 1.954 14 0.674 0.966 0.275 1.915 15 0.679 0.979 0.234 1.892 16 0.680 0.981 0.238 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.244 2.945 0.010 4.199 22 1.234 2.979 0.004 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.946 0.011 4.202 25 0.974 2.195 0.006 3.175 26 0.963 2.234 0.014 3.211 27 0.973 2.224 0.015 3.211 28 0.975 2.195 0.006 3.175 29 0.961 2.239 0.014 3.214 30 0.964 2.232 0.014 3.210 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.151 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 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.160 0.002 0.000 0.162 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.160 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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): 706.210 User time (sec): 636.660 System time (sec): 69.550 Elapsed time (sec): 707.172 Maximum memory used (kb): 1290868. Average memory used (kb): N/A Minor page faults: 444710 Major page faults: 0 Voluntary context switches: 12232