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 2024.09.28 23:27:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.359 0.449 0.558- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.457 0.492 0.394- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.627 0.632 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.595 0.537 0.502- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.640 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.340 0.534 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.425 0.572 0.408- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.235 0.537 0.558- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.216 0.391 0.517- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.621 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.578 0.444 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.645 0.341 0.316- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.354 0.591 0.600- 33 0.98 7 1.66 18 0.285 0.532 0.517- 9 1.64 7 1.65 19 0.438 0.607 0.507- 40 0.97 8 1.69 20 0.438 0.623 0.325- 41 0.98 8 1.66 21 0.534 0.605 0.382- 54 0.99 12 1.67 22 0.585 0.505 0.320- 12 1.64 14 1.64 23 0.567 0.735 0.375- 61 0.97 13 1.68 24 0.649 0.769 0.317- 62 0.97 13 1.66 25 0.215 0.459 0.592- 9 1.75 10 1.75 11 1.76 26 0.210 0.413 0.407- 48 1.02 49 1.02 11 1.72 27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73 28 0.591 0.366 0.291- 14 1.73 16 1.75 15 1.76 29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72 30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.72 31 0.354 0.525 0.361- 1 1.10 32 0.348 0.609 0.396- 1 1.10 33 0.383 0.610 0.590- 17 0.98 34 0.351 0.411 0.509- 2 1.10 35 0.344 0.435 0.622- 2 1.10 36 0.396 0.448 0.568- 2 1.10 37 0.493 0.501 0.391- 3 1.10 38 0.447 0.467 0.331- 3 1.10 39 0.451 0.456 0.448- 3 1.10 40 0.469 0.621 0.514- 19 0.97 41 0.470 0.626 0.314- 20 0.98 42 0.233 0.581 0.638- 9 1.49 43 0.206 0.565 0.486- 9 1.49 44 0.186 0.378 0.714- 10 1.49 45 0.224 0.480 0.765- 10 1.49 46 0.259 0.355 0.523- 11 1.49 47 0.178 0.347 0.544- 11 1.49 48 0.237 0.427 0.370- 26 1.02 49 0.182 0.436 0.384- 26 1.02 50 0.142 0.539 0.735- 27 1.02 51 0.114 0.476 0.686- 27 1.02 52 0.660 0.613 0.369- 4 1.10 53 0.626 0.632 0.276- 4 1.11 54 0.536 0.654 0.377- 21 0.99 55 0.627 0.511 0.505- 5 1.10 56 0.569 0.502 0.523- 5 1.10 57 0.596 0.578 0.552- 5 1.10 58 0.634 0.790 0.522- 6 1.10 59 0.675 0.726 0.513- 6 1.10 60 0.621 0.707 0.552- 6 1.10 61 0.556 0.781 0.372- 23 0.97 62 0.667 0.805 0.342- 24 0.97 63 0.531 0.442 0.219- 14 1.49 64 0.608 0.460 0.170- 14 1.49 65 0.567 0.259 0.375- 15 1.49 66 0.510 0.348 0.357- 15 1.49 67 0.655 0.347 0.413- 16 1.49 68 0.649 0.269 0.288- 16 1.49 69 0.700 0.428 0.295- 29 1.02 70 0.689 0.390 0.197- 29 1.02 71 0.501 0.290 0.186- 30 1.02 72 0.541 0.231 0.193- 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) 0.363762450 0.561019680 0.412884420 0.359415410 0.449154710 0.558253570 0.456656120 0.491646740 0.393792400 0.627055370 0.631662790 0.350124020 0.595018100 0.537186750 0.502413450 0.639561570 0.737200610 0.503820070 0.340476080 0.534368100 0.523574980 0.425409740 0.571832800 0.408467710 0.235094220 0.537100140 0.557853870 0.192928700 0.450721100 0.699455500 0.215946200 0.391307060 0.516969240 0.583969500 0.569143560 0.387519720 0.621412540 0.720137160 0.386596860 0.578336910 0.444255900 0.247515770 0.547217210 0.309856740 0.313927760 0.645376820 0.340845780 0.315731560 0.353622340 0.591114580 0.599582350 0.285478090 0.532483740 0.516635180 0.438353770 0.606841490 0.507326860 0.438446300 0.623191860 0.325355940 0.533689060 0.604780960 0.382107410 0.584737890 0.504657650 0.320423210 0.566559470 0.734976030 0.375056600 0.649269670 0.769445700 0.316789280 0.215381880 0.459005200 0.592001490 0.209886880 0.412732510 0.406625230 0.142502250 0.489769870 0.719524940 0.590831630 0.366195670 0.290503020 0.686482390 0.386942170 0.264644670 0.523195380 0.266683430 0.227118820 0.353747530 0.525271350 0.360563030 0.348130760 0.609373790 0.395869950 0.383491320 0.609547670 0.589958960 0.350697670 0.410584220 0.508930910 0.343710320 0.435365280 0.621974100 0.395756460 0.447949630 0.568236670 0.492744590 0.501239760 0.390629460 0.447067360 0.467357170 0.330784750 0.450535260 0.456064770 0.448281010 0.469101570 0.621451240 0.513557620 0.470418780 0.626048080 0.314003620 0.233345440 0.581314550 0.638111480 0.206213250 0.565250540 0.486199040 0.186212980 0.377641760 0.713733550 0.224469020 0.479922540 0.765481230 0.259257090 0.354819510 0.522782340 0.178372940 0.346623420 0.543533890 0.236879440 0.427162490 0.370447540 0.181847640 0.435895850 0.384309850 0.141722120 0.539356690 0.734625600 0.114453360 0.476028780 0.686040440 0.660472090 0.613319290 0.368904020 0.626321060 0.632451760 0.276448010 0.535930130 0.653831990 0.377162480 0.627137630 0.510616300 0.505088840 0.568929060 0.501635230 0.522740020 0.595941180 0.577698740 0.552016840 0.634302780 0.789973410 0.521997350 0.675154970 0.725804500 0.513198200 0.620585230 0.706646410 0.551579220 0.556131580 0.780839840 0.372208840 0.667095500 0.805212880 0.341890890 0.530682590 0.442372120 0.218779210 0.607542990 0.460342900 0.169995340 0.567176520 0.259190000 0.375197370 0.510473660 0.347861440 0.357249150 0.654674200 0.346897470 0.413241810 0.649162000 0.269417630 0.287676630 0.699657380 0.427836060 0.294925080 0.689427420 0.390010810 0.197271530 0.501140600 0.290103340 0.186120490 0.540734960 0.231344560 0.193209370 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) 0.36376245 0.56101968 0.41288442 0.35941541 0.44915471 0.55825357 0.45665612 0.49164674 0.39379240 0.62705537 0.63166279 0.35012402 0.59501810 0.53718675 0.50241345 0.63956157 0.73720061 0.50382007 0.34047608 0.53436810 0.52357498 0.42540974 0.57183280 0.40846771 0.23509422 0.53710014 0.55785387 0.19292870 0.45072110 0.69945550 0.21594620 0.39130706 0.51696924 0.58396950 0.56914356 0.38751972 0.62141254 0.72013716 0.38659686 0.57833691 0.44425590 0.24751577 0.54721721 0.30985674 0.31392776 0.64537682 0.34084578 0.31573156 0.35362234 0.59111458 0.59958235 0.28547809 0.53248374 0.51663518 0.43835377 0.60684149 0.50732686 0.43844630 0.62319186 0.32535594 0.53368906 0.60478096 0.38210741 0.58473789 0.50465765 0.32042321 0.56655947 0.73497603 0.37505660 0.64926967 0.76944570 0.31678928 0.21538188 0.45900520 0.59200149 0.20988688 0.41273251 0.40662523 0.14250225 0.48976987 0.71952494 0.59083163 0.36619567 0.29050302 0.68648239 0.38694217 0.26464467 0.52319538 0.26668343 0.22711882 0.35374753 0.52527135 0.36056303 0.34813076 0.60937379 0.39586995 0.38349132 0.60954767 0.58995896 0.35069767 0.41058422 0.50893091 0.34371032 0.43536528 0.62197410 0.39575646 0.44794963 0.56823667 0.49274459 0.50123976 0.39062946 0.44706736 0.46735717 0.33078475 0.45053526 0.45606477 0.44828101 0.46910157 0.62145124 0.51355762 0.47041878 0.62604808 0.31400362 0.23334544 0.58131455 0.63811148 0.20621325 0.56525054 0.48619904 0.18621298 0.37764176 0.71373355 0.22446902 0.47992254 0.76548123 0.25925709 0.35481951 0.52278234 0.17837294 0.34662342 0.54353389 0.23687944 0.42716249 0.37044754 0.18184764 0.43589585 0.38430985 0.14172212 0.53935669 0.73462560 0.11445336 0.47602878 0.68604044 0.66047209 0.61331929 0.36890402 0.62632106 0.63245176 0.27644801 0.53593013 0.65383199 0.37716248 0.62713763 0.51061630 0.50508884 0.56892906 0.50163523 0.52274002 0.59594118 0.57769874 0.55201684 0.63430278 0.78997341 0.52199735 0.67515497 0.72580450 0.51319820 0.62058523 0.70664641 0.55157922 0.55613158 0.78083984 0.37220884 0.66709550 0.80521288 0.34189089 0.53068259 0.44237212 0.21877921 0.60754299 0.46034290 0.16999534 0.56717652 0.25919000 0.37519737 0.51047366 0.34786144 0.35724915 0.65467420 0.34689747 0.41324181 0.64916200 0.26941763 0.28767663 0.69965738 0.42783606 0.29492508 0.68942742 0.39001081 0.19727153 0.50114060 0.29010334 0.18612049 0.54073496 0.23134456 0.19320937 position of ions in cartesian coordinates (Angst): 10.91287350 11.22039360 6.19326630 10.78246230 8.98309420 8.37380355 13.69968360 9.83293480 5.90688600 18.81166110 12.63325580 5.25186030 17.85054300 10.74373500 7.53620175 19.18684710 14.74401220 7.55730105 10.21428240 10.68736200 7.85362470 12.76229220 11.43665600 6.12701565 7.05282660 10.74200280 8.36780805 5.78786100 9.01442200 10.49183250 6.47838600 7.82614120 7.75453860 17.51908500 11.38287120 5.81279580 18.64237620 14.40274320 5.79895290 17.35010730 8.88511800 3.71273655 16.41651630 6.19713480 4.70891640 19.36130460 6.81691560 4.73597340 10.60867020 11.82229160 8.99373525 8.56434270 10.64967480 7.74952770 13.15061310 12.13682980 7.60990290 13.15338900 12.46383720 4.88033910 16.01067180 12.09561920 5.73161115 17.54213670 10.09315300 4.80634815 16.99678410 14.69952060 5.62584900 19.47809010 15.38891400 4.75183920 6.46145640 9.18010400 8.88002235 6.29660640 8.25465020 6.09937845 4.27506750 9.79539740 10.79287410 17.72494890 7.32391340 4.35754530 20.59447170 7.73884340 3.96967005 15.69586140 5.33366860 3.40678230 10.61242590 10.50542700 5.40844545 10.44392280 12.18747580 5.93804925 11.50473960 12.19095340 8.84938440 10.52093010 8.21168440 7.63396365 10.31130960 8.70730560 9.32961150 11.87269380 8.95899260 8.52355005 14.78233770 10.02479520 5.85944190 13.41202080 9.34714340 4.96177125 13.51605780 9.12129540 6.72421515 14.07304710 12.42902480 7.70336430 14.11256340 12.52096160 4.71005430 7.00036320 11.62629100 9.57167220 6.18639750 11.30501080 7.29298560 5.58638940 7.55283520 10.70600325 6.73407060 9.59845080 11.48221845 7.77771270 7.09639020 7.84173510 5.35118820 6.93246840 8.15300835 7.10638320 8.54324980 5.55671310 5.45542920 8.71791700 5.76464775 4.25166360 10.78713380 11.01938400 3.43360080 9.52057560 10.29060660 19.81416270 12.26638580 5.53356030 18.78963180 12.64903520 4.14672015 16.07790390 13.07663980 5.65743720 18.81412890 10.21232600 7.57633260 17.06787180 10.03270460 7.84110030 17.87823540 11.55397480 8.28025260 19.02908340 15.79946820 7.82996025 20.25464910 14.51609000 7.69797300 18.61755690 14.13292820 8.27368830 16.68394740 15.61679680 5.58313260 20.01286500 16.10425760 5.12836335 15.92047770 8.84744240 3.28168815 18.22628970 9.20685800 2.54993010 17.01529560 5.18380000 5.62796055 15.31420980 6.95722880 5.35873725 19.64022600 6.93794940 6.19862715 19.47486000 5.38835260 4.31514945 20.98972140 8.55672120 4.42387620 20.68282260 7.80021620 2.95907295 15.03421800 5.80206680 2.79180735 16.22204880 4.62689120 2.89814055 -------------------------------------------------------------------------------------------------------- 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 1508447. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2379 Maximum index for augmentation-charges 4252 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1511115E+04 (-0.4353183E+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 = 15958.44163712 -Hartree energ DENC = -21476.04482300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00946184 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04720438 eigenvalues EBANDS = -1041.18876867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1511.11466385 eV energy without entropy = 1511.06745947 energy(sigma->0) = 1511.09892906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1257317E+04 (-0.1180318E+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 = 15958.44163712 -Hartree energ DENC = -21476.04482300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00946184 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05000924 eigenvalues EBANDS = -2298.50899846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.79723892 eV energy without entropy = 253.74722968 energy(sigma->0) = 253.78056917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6082546E+03 (-0.6045718E+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 = 15958.44163712 -Hartree energ DENC = -21476.04482300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00946184 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02637003 eigenvalues EBANDS = -2906.73994549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.45734732 eV energy without entropy = -354.48371735 energy(sigma->0) = -354.46613733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7863528E+02 (-0.7829407E+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 = 15958.44163712 -Hartree energ DENC = -21476.04482300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00946184 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03387409 eigenvalues EBANDS = -2985.38272627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.09262404 eV energy without entropy = -433.12649813 energy(sigma->0) = -433.10391540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1854637E+01 (-0.1851376E+01) number of electron 183.9999996 magnetization augmentation part 8.2863987 magnetization Broyden mixing: rms(total) = 0.42595E+01 rms(broyden)= 0.42570E+01 rms(prec ) = 0.44189E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -21476.04482300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.00946184 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03419696 eigenvalues EBANDS = -2987.23768590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.94726081 eV energy without entropy = -434.98145777 energy(sigma->0) = -434.95865979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4580586E+02 (-0.1485313E+02) number of electron 184.0000002 magnetization augmentation part 6.4067604 magnetization Broyden mixing: rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -21901.26361805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.27985350 PAW double counting = 10128.36651391 -9982.87047850 entropy T*S EENTRO = 0.04402834 eigenvalues EBANDS = -2536.38104386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14140193 eV energy without entropy = -389.18543027 energy(sigma->0) = -389.15607805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3451733E+01 (-0.1268676E+01) number of electron 184.0000002 magnetization augmentation part 6.1091726 magnetization Broyden mixing: rms(total) = 0.10380E+01 rms(broyden)= 0.10377E+01 rms(prec ) = 0.10631E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22041.78774202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.49678896 PAW double counting = 15055.60680747 -14910.84805366 entropy T*S EENTRO = 0.05014523 eigenvalues EBANDS = -2399.89095769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.68966899 eV energy without entropy = -385.73981422 energy(sigma->0) = -385.70638407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1405016E+01 (-0.2842096E+00) number of electron 184.0000003 magnetization augmentation part 6.2069407 magnetization Broyden mixing: rms(total) = 0.42774E+00 rms(broyden)= 0.42769E+00 rms(prec ) = 0.44629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 2.2814 1.0747 1.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22111.96545117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.41441156 PAW double counting = 17252.78660842 -17108.24536985 entropy T*S EENTRO = 0.01522321 eigenvalues EBANDS = -2331.97341757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.28465268 eV energy without entropy = -384.29987589 energy(sigma->0) = -384.28972708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5704944E+00 (-0.6629072E-01) number of electron 184.0000003 magnetization augmentation part 6.1775126 magnetization Broyden mixing: rms(total) = 0.95146E-01 rms(broyden)= 0.95073E-01 rms(prec ) = 0.11503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.2806 1.0207 1.0207 1.2218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22194.60423950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64643497 PAW double counting = 18951.11815625 -18806.88939719 entropy T*S EENTRO = 0.02274898 eigenvalues EBANDS = -2252.69120451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71415829 eV energy without entropy = -383.73690726 energy(sigma->0) = -383.72174128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5788325E-01 (-0.1197060E-01) number of electron 184.0000003 magnetization augmentation part 6.1658551 magnetization Broyden mixing: rms(total) = 0.68712E-01 rms(broyden)= 0.68675E-01 rms(prec ) = 0.85051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 2.2241 1.5005 1.0848 1.0848 0.8724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22215.60661027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18085118 PAW double counting = 19006.52815722 -18862.25384591 entropy T*S EENTRO = 0.03038149 eigenvalues EBANDS = -2232.21855147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65627504 eV energy without entropy = -383.68665652 energy(sigma->0) = -383.66640220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2700323E-01 (-0.2820268E-02) number of electron 184.0000003 magnetization augmentation part 6.1654960 magnetization Broyden mixing: rms(total) = 0.49449E-01 rms(broyden)= 0.49382E-01 rms(prec ) = 0.64553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 2.2149 1.5832 1.1036 1.1036 0.8710 0.8710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22231.61411444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45407082 PAW double counting = 18999.99326710 -18855.65134139 entropy T*S EENTRO = 0.02821655 eigenvalues EBANDS = -2216.52271317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62927181 eV energy without entropy = -383.65748836 energy(sigma->0) = -383.63867732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.9682075E-02 (-0.3502647E-02) number of electron 184.0000003 magnetization augmentation part 6.1642342 magnetization Broyden mixing: rms(total) = 0.41854E-01 rms(broyden)= 0.41734E-01 rms(prec ) = 0.55313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3258 2.4076 2.4076 1.1048 1.1048 0.8562 0.8562 0.5432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22241.89248326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64187053 PAW double counting = 19000.79102238 -18856.42908702 entropy T*S EENTRO = 0.03015979 eigenvalues EBANDS = -2206.44441486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61958973 eV energy without entropy = -383.64974952 energy(sigma->0) = -383.62964299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1460031E-01 (-0.3108137E-02) number of electron 184.0000003 magnetization augmentation part 6.1634729 magnetization Broyden mixing: rms(total) = 0.22235E-01 rms(broyden)= 0.22120E-01 rms(prec ) = 0.33265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 2.8390 2.5803 1.0058 1.0250 1.0250 0.9415 0.9415 0.4489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22260.18810169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93486324 PAW double counting = 18980.72887485 -18836.31706796 entropy T*S EENTRO = 0.02971117 eigenvalues EBANDS = -2188.47661175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60498942 eV energy without entropy = -383.63470059 energy(sigma->0) = -383.61489314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1047980E-02 (-0.1227866E-02) number of electron 184.0000003 magnetization augmentation part 6.1602919 magnetization Broyden mixing: rms(total) = 0.15592E-01 rms(broyden)= 0.15586E-01 rms(prec ) = 0.23347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 3.3600 2.5239 1.3264 1.3264 0.9955 0.9955 0.8636 0.8636 0.4681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22273.63893662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13770480 PAW double counting = 18969.70773333 -18825.28007195 entropy T*S EENTRO = 0.03034442 eigenvalues EBANDS = -2175.24615409 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60603740 eV energy without entropy = -383.63638182 energy(sigma->0) = -383.61615221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1331345E-01 (-0.8977823E-03) number of electron 184.0000003 magnetization augmentation part 6.1580389 magnetization Broyden mixing: rms(total) = 0.11587E-01 rms(broyden)= 0.11540E-01 rms(prec ) = 0.15652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 3.8862 2.4560 1.9116 1.2945 0.9919 0.9919 0.9902 0.8636 0.8636 0.4760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22286.41422670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24678515 PAW double counting = 18941.08485356 -18796.64936042 entropy T*S EENTRO = 0.03130354 eigenvalues EBANDS = -2162.60204869 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61935084 eV energy without entropy = -383.65065438 energy(sigma->0) = -383.62978536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1049096E-01 (-0.4204651E-03) number of electron 184.0000003 magnetization augmentation part 6.1584664 magnetization Broyden mixing: rms(total) = 0.73216E-02 rms(broyden)= 0.73133E-02 rms(prec ) = 0.98261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4908 4.4052 2.4060 2.2753 1.0733 1.0733 1.1172 1.1172 0.8857 0.7860 0.7860 0.4734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22293.05130804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28459958 PAW double counting = 18934.59940705 -18790.15964111 entropy T*S EENTRO = 0.03110713 eigenvalues EBANDS = -2156.01734914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62984181 eV energy without entropy = -383.66094894 energy(sigma->0) = -383.64021085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7412450E-02 (-0.1078066E-03) number of electron 184.0000003 magnetization augmentation part 6.1587566 magnetization Broyden mixing: rms(total) = 0.62774E-02 rms(broyden)= 0.62732E-02 rms(prec ) = 0.79728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5833 5.2665 2.5529 2.5529 1.1703 1.1703 1.0247 1.0247 1.0238 1.0238 0.8569 0.8569 0.4757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22296.36875527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29541288 PAW double counting = 18933.29824565 -18788.85619033 entropy T*S EENTRO = 0.03050131 eigenvalues EBANDS = -2152.71981121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63725426 eV energy without entropy = -383.66775556 energy(sigma->0) = -383.64742136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7575659E-02 (-0.6983393E-04) number of electron 184.0000003 magnetization augmentation part 6.1585604 magnetization Broyden mixing: rms(total) = 0.39546E-02 rms(broyden)= 0.39417E-02 rms(prec ) = 0.52760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5908 5.5215 2.7981 2.3868 1.3411 1.3411 1.2626 1.0948 1.0948 0.9893 0.8245 0.8245 0.7257 0.4760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22298.92457276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30009995 PAW double counting = 18937.48529629 -18793.04173962 entropy T*S EENTRO = 0.02915182 eigenvalues EBANDS = -2150.17640830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64482991 eV energy without entropy = -383.67398173 energy(sigma->0) = -383.65454719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5717914E-02 (-0.5233712E-04) number of electron 184.0000003 magnetization augmentation part 6.1584694 magnetization Broyden mixing: rms(total) = 0.32560E-02 rms(broyden)= 0.32512E-02 rms(prec ) = 0.45106E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6028 5.6914 3.0669 2.4392 1.5188 1.5188 1.2152 1.0479 1.0479 0.8579 0.8579 0.9286 0.8868 0.8868 0.4758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22299.58205419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28968984 PAW double counting = 18940.31330666 -18795.86845773 entropy T*S EENTRO = 0.02787703 eigenvalues EBANDS = -2149.51425215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65054783 eV energy without entropy = -383.67842486 energy(sigma->0) = -383.65984017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.2862842E-02 (-0.2563674E-04) number of electron 184.0000003 magnetization augmentation part 6.1581988 magnetization Broyden mixing: rms(total) = 0.27053E-02 rms(broyden)= 0.27029E-02 rms(prec ) = 0.39171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6138 5.9342 3.0231 2.4089 1.8297 1.8297 1.2088 1.0779 1.0779 0.9542 0.9542 0.9897 0.8624 0.8624 0.4759 0.7181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22299.93482715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28739330 PAW double counting = 18942.78885328 -18798.34432514 entropy T*S EENTRO = 0.02711272 eigenvalues EBANDS = -2149.16096040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65341067 eV energy without entropy = -383.68052340 energy(sigma->0) = -383.66244825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1521522E-02 (-0.5729072E-05) number of electron 184.0000003 magnetization augmentation part 6.1583319 magnetization Broyden mixing: rms(total) = 0.21702E-02 rms(broyden)= 0.21688E-02 rms(prec ) = 0.33741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8213 7.0440 4.7211 2.7909 2.4428 1.7991 1.2564 1.2564 0.9998 0.9998 1.0588 1.0588 0.8480 0.8480 0.4758 0.7708 0.7708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.08271410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28397761 PAW double counting = 18941.28234091 -18796.83692995 entropy T*S EENTRO = 0.02655716 eigenvalues EBANDS = -2149.01150653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65493219 eV energy without entropy = -383.68148935 energy(sigma->0) = -383.66378458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3736839E-02 (-0.5315051E-04) number of electron 184.0000003 magnetization augmentation part 6.1583798 magnetization Broyden mixing: rms(total) = 0.16631E-02 rms(broyden)= 0.16612E-02 rms(prec ) = 0.22998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7456 7.3401 4.3657 2.6039 2.6039 1.4519 1.4519 1.0640 1.0640 0.4758 1.0945 1.0945 0.8975 0.8975 0.8583 0.8583 0.7768 0.7768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.32102561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27759180 PAW double counting = 18942.48463414 -18798.03826335 entropy T*S EENTRO = 0.02556247 eigenvalues EBANDS = -2148.77051120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65866903 eV energy without entropy = -383.68423150 energy(sigma->0) = -383.66718985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9566789E-04 (-0.3738536E-04) number of electron 184.0000003 magnetization augmentation part 6.1581670 magnetization Broyden mixing: rms(total) = 0.18055E-02 rms(broyden)= 0.18032E-02 rms(prec ) = 0.23379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6670 7.2803 4.4091 2.6248 2.6248 1.4810 1.4810 1.0519 1.0519 1.0932 1.0932 0.9259 0.9259 0.8612 0.8612 0.8112 0.4758 0.4770 0.4770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.49555669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27992091 PAW double counting = 18942.90333623 -18798.45718207 entropy T*S EENTRO = 0.02557691 eigenvalues EBANDS = -2148.59820271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65876470 eV energy without entropy = -383.68434161 energy(sigma->0) = -383.66729034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2199152E-03 (-0.1455648E-05) number of electron 184.0000003 magnetization augmentation part 6.1581128 magnetization Broyden mixing: rms(total) = 0.12092E-02 rms(broyden)= 0.12090E-02 rms(prec ) = 0.17797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7605 7.4774 4.4115 2.7834 2.7834 2.3836 1.4965 1.4965 1.0508 1.0508 1.0835 1.0835 1.0570 0.4758 0.7727 0.7727 0.8512 0.8512 0.7835 0.7835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.47631812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27986158 PAW double counting = 18942.70337259 -18798.25730679 entropy T*S EENTRO = 0.02554029 eigenvalues EBANDS = -2148.61747688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65898462 eV energy without entropy = -383.68452491 energy(sigma->0) = -383.66749805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7043605E-03 (-0.8234359E-05) number of electron 184.0000003 magnetization augmentation part 6.1580327 magnetization Broyden mixing: rms(total) = 0.12112E-02 rms(broyden)= 0.12090E-02 rms(prec ) = 0.14020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7863 7.6815 4.1999 4.1999 2.7486 2.2898 1.8660 1.2692 1.2692 0.9998 0.9998 0.9448 0.9448 0.9881 0.8894 0.8894 0.7663 0.7663 0.4758 0.8149 0.7234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.52844987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28019605 PAW double counting = 18942.01698776 -18797.57122063 entropy T*S EENTRO = 0.02541701 eigenvalues EBANDS = -2148.56596202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65968898 eV energy without entropy = -383.68510598 energy(sigma->0) = -383.66816131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1387681E-03 (-0.5832252E-05) number of electron 184.0000003 magnetization augmentation part 6.1580365 magnetization Broyden mixing: rms(total) = 0.88848E-03 rms(broyden)= 0.88795E-03 rms(prec ) = 0.99725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7498 7.7457 4.3052 4.3052 2.7347 2.1827 2.1827 1.2184 1.2184 1.0000 1.0000 0.9722 0.9722 0.8078 0.8078 1.0133 0.8714 0.8714 0.8049 0.4758 0.6284 0.6284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.49571586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27948675 PAW double counting = 18941.74823694 -18797.30215632 entropy T*S EENTRO = 0.02534334 eigenvalues EBANDS = -2148.59836531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65982774 eV energy without entropy = -383.68517108 energy(sigma->0) = -383.66827552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.7740778E-04 (-0.2347793E-05) number of electron 184.0000003 magnetization augmentation part 6.1580769 magnetization Broyden mixing: rms(total) = 0.43052E-03 rms(broyden)= 0.42942E-03 rms(prec ) = 0.52650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7726 8.1514 4.5342 4.5342 2.5844 2.2603 2.2603 1.1074 1.1074 0.8401 0.8401 1.1840 1.1840 0.4758 1.0501 1.0018 1.0018 0.9102 0.9102 0.7929 0.7492 0.7586 0.7586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.46662184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27862949 PAW double counting = 18941.94556504 -18797.49930078 entropy T*S EENTRO = 0.02530201 eigenvalues EBANDS = -2148.62682179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65990515 eV energy without entropy = -383.68520717 energy(sigma->0) = -383.66833916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.5132534E-04 (-0.4232638E-06) number of electron 184.0000003 magnetization augmentation part 6.1580730 magnetization Broyden mixing: rms(total) = 0.29146E-03 rms(broyden)= 0.29122E-03 rms(prec ) = 0.36142E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8099 8.3343 5.3148 4.5722 2.6609 2.3228 1.9765 1.9765 1.3874 1.0798 1.0798 0.8885 0.8885 1.0657 1.0657 0.4758 0.8205 0.8205 0.8565 0.8565 0.8801 0.7833 0.7833 0.7382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.45253527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27843220 PAW double counting = 18942.01107865 -18797.56471991 entropy T*S EENTRO = 0.02528297 eigenvalues EBANDS = -2148.64083784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65995648 eV energy without entropy = -383.68523945 energy(sigma->0) = -383.66838413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4552148E-04 (-0.4524059E-06) number of electron 184.0000003 magnetization augmentation part 6.1580848 magnetization Broyden mixing: rms(total) = 0.26196E-03 rms(broyden)= 0.26181E-03 rms(prec ) = 0.30315E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8289 8.6286 6.1197 4.2248 2.6794 2.6436 2.0404 2.0404 1.1760 1.1760 1.2933 0.8598 0.8598 1.0564 1.0564 0.9866 0.9866 0.4758 0.8556 0.8556 0.7618 0.7618 0.8098 0.8098 0.7362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.42982594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27804742 PAW double counting = 18941.93989238 -18797.49349536 entropy T*S EENTRO = 0.02527440 eigenvalues EBANDS = -2148.66323762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66000200 eV energy without entropy = -383.68527640 energy(sigma->0) = -383.66842680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2785480E-04 (-0.2128607E-06) number of electron 184.0000003 magnetization augmentation part 6.1580746 magnetization Broyden mixing: rms(total) = 0.15679E-03 rms(broyden)= 0.15654E-03 rms(prec ) = 0.18427E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8493 8.5677 5.9604 4.6727 3.0264 2.2798 2.2465 2.0161 2.0161 1.3397 1.0848 1.0848 0.8653 0.8653 1.0927 1.0414 1.0414 0.4758 0.8516 0.8516 0.8192 0.8192 0.8401 0.8401 0.7662 0.7662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.41956193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27807795 PAW double counting = 18942.14503336 -18797.69868751 entropy T*S EENTRO = 0.02527477 eigenvalues EBANDS = -2148.67350921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66002985 eV energy without entropy = -383.68530463 energy(sigma->0) = -383.66845478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.2684395E-04 (-0.2140056E-06) number of electron 184.0000003 magnetization augmentation part 6.1580560 magnetization Broyden mixing: rms(total) = 0.14977E-03 rms(broyden)= 0.14964E-03 rms(prec ) = 0.16319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8405 8.7477 6.1339 4.6477 3.1916 2.4618 2.4618 1.9201 1.9201 1.1837 1.1837 1.3482 0.8642 0.8642 0.4758 0.8904 0.8904 0.9616 0.9616 0.9920 0.9429 0.9429 0.7835 0.7835 0.7813 0.7813 0.7386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.41591475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27810096 PAW double counting = 18942.26681163 -18797.82046741 entropy T*S EENTRO = 0.02527706 eigenvalues EBANDS = -2148.67720690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66005670 eV energy without entropy = -383.68533376 energy(sigma->0) = -383.66848238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7642360E-05 (-0.5244061E-07) number of electron 184.0000003 magnetization augmentation part 6.1580560 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.44163712 -Hartree energ DENC = -22300.40724870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27789564 PAW double counting = 18942.25302153 -18797.80664799 entropy T*S EENTRO = 0.02527357 eigenvalues EBANDS = -2148.68570112 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66006434 eV energy without entropy = -383.68533791 energy(sigma->0) = -383.66848886 -------------------------------------------------------------------------------------------------------- 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 -57.2236 2 -57.2291 3 -57.2998 4 -58.0531 5 -57.9508 6 -58.3494 7 -92.8706 8 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-23.9202 2.00000 7 -23.7720 2.00000 8 -23.3938 2.00000 9 -20.9490 2.00000 10 -20.7274 2.00000 11 -20.4552 2.00000 12 -20.2810 2.00000 13 -19.9668 2.00000 14 -19.4750 2.00000 15 -17.6492 2.00000 16 -17.1765 2.00000 17 -16.7823 2.00000 18 -16.7652 2.00000 19 -16.2779 2.00000 20 -15.9694 2.00000 21 -14.2371 2.00000 22 -13.8178 2.00000 23 -13.4218 2.00000 24 -13.1455 2.00000 25 -12.9713 2.00000 26 -12.7748 2.00000 27 -12.7220 2.00000 28 -12.6885 2.00000 29 -12.2011 2.00000 30 -12.1077 2.00000 31 -11.9024 2.00000 32 -11.7534 2.00000 33 -11.7155 2.00000 34 -11.4594 2.00000 35 -11.3631 2.00000 36 -11.2761 2.00000 37 -11.0225 2.00000 38 -10.6140 2.00000 39 -10.4530 2.00000 40 -10.3468 2.00000 41 -10.2292 2.00000 42 -10.1037 2.00000 43 -9.9793 2.00000 44 -9.8316 2.00000 45 -9.8061 2.00000 46 -9.7221 2.00000 47 -9.6080 2.00000 48 -9.5682 2.00000 49 -9.5381 2.00000 50 -9.5009 2.00000 51 -9.3255 2.00000 52 -9.2266 2.00000 53 -9.1520 2.00000 54 -9.0860 2.00000 55 -8.9537 2.00000 56 -8.9319 2.00000 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-.366E+01 0.507E+01 0.354E+01 0.643E-04 -.181E-03 -.117E-03 ----------------------------------------------------------------------------------------------- -.104E+03 -.632E+02 0.626E+01 -.853E-13 0.284E-13 0.213E-12 0.104E+03 0.631E+02 -.624E+01 0.367E-02 0.158E-02 -.323E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.91287 11.22039 6.19327 -0.000414 0.012168 -0.016819 10.78246 8.98309 8.37380 0.018830 -0.003865 0.010290 13.69968 9.83293 5.90689 0.023752 -0.108300 0.006807 18.81166 12.63326 5.25186 -0.006627 -0.020599 -0.013955 17.85054 10.74374 7.53620 -0.016341 0.001898 -0.012423 19.18685 14.74401 7.55730 -0.000704 -0.004462 -0.010775 10.21428 10.68736 7.85362 -0.073004 -0.020213 -0.011564 12.76229 11.43666 6.12702 0.086229 -0.045864 0.006050 7.05283 10.74200 8.36781 -0.075565 -0.088118 0.021352 5.78786 9.01442 10.49183 -0.018856 0.031746 -0.056873 6.47839 7.82614 7.75454 -0.013508 0.070368 -0.007719 17.51909 11.38287 5.81280 0.123016 -0.021163 0.029893 18.64238 14.40274 5.79895 0.027299 0.031692 0.005849 17.35011 8.88512 3.71274 -0.055029 0.048041 -0.035436 16.41652 6.19713 4.70892 -0.001070 0.023707 0.089124 19.36130 6.81692 4.73597 0.026326 -0.028055 0.028689 10.60867 11.82229 8.99374 0.019105 0.016949 0.001444 8.56434 10.64967 7.74953 0.107495 0.022028 -0.027699 13.15061 12.13683 7.60990 -0.015570 0.021323 0.037590 13.15339 12.46384 4.88034 -0.059884 0.098158 -0.039765 16.01067 12.09562 5.73161 0.079543 0.207868 -0.010348 17.54214 10.09315 4.80635 0.000721 0.001054 -0.006401 16.99678 14.69952 5.62585 -0.016902 -0.022024 0.002938 19.47809 15.38891 4.75184 -0.022108 -0.007712 0.001447 6.46146 9.18010 8.88002 0.017840 0.023985 0.007214 6.29661 8.25465 6.09938 0.006188 -0.036799 -0.002747 4.27507 9.79540 10.79287 0.001478 -0.001232 0.027910 17.72495 7.32391 4.35755 -0.003632 -0.021430 -0.009182 20.59447 7.73884 3.96967 -0.005738 0.026361 -0.015140 15.69586 5.33367 3.40678 0.024109 0.002645 -0.038058 10.61243 10.50543 5.40845 0.004493 0.001821 0.007231 10.44392 12.18748 5.93805 0.006435 -0.011003 0.002669 11.50474 12.19095 8.84938 -0.002684 -0.007794 -0.000254 10.52093 8.21168 7.63396 -0.005641 -0.001251 -0.006090 10.31131 8.70731 9.32961 -0.009486 0.000423 -0.002961 11.87269 8.95899 8.52355 -0.004614 -0.001502 -0.003362 14.78234 10.02480 5.85944 -0.138362 -0.021147 0.010227 13.41202 9.34714 4.96177 -0.019959 -0.020282 0.006858 13.51606 9.12130 6.72422 -0.039656 -0.023838 0.007913 14.07305 12.42902 7.70336 -0.010760 -0.055690 -0.010851 14.11256 12.52096 4.71005 -0.080226 -0.153678 0.006965 7.00036 11.62629 9.57167 0.011828 0.014481 -0.002728 6.18640 11.30501 7.29299 0.008775 0.013241 -0.006474 5.58639 7.55284 10.70600 0.011255 -0.004516 0.002791 6.73407 9.59845 11.48222 0.005330 0.002302 0.011528 7.77771 7.09639 7.84174 0.001947 -0.010641 -0.009788 5.35119 6.93247 8.15301 -0.000060 0.000554 0.002470 7.10638 8.54325 5.55671 -0.003262 0.009021 0.005001 5.45543 8.71792 5.76465 0.009241 0.007044 0.003613 4.25166 10.78713 11.01938 0.006982 -0.006187 -0.006337 3.43360 9.52058 10.29061 0.014717 0.000792 0.002566 19.81416 12.26639 5.53356 -0.020244 0.001684 -0.003039 18.78963 12.64904 4.14672 -0.003309 0.001453 0.007789 16.07790 13.07664 5.65744 0.123359 0.050796 0.033785 18.81413 10.21233 7.57633 -0.008341 0.009748 0.000831 17.06787 10.03270 7.84110 -0.010998 0.007442 0.002802 17.87824 11.55397 8.28025 -0.005428 0.006227 0.003335 19.02908 15.79947 7.82996 -0.001985 0.001328 -0.000054 20.25465 14.51609 7.69797 -0.001036 -0.001295 -0.001082 18.61756 14.13293 8.27369 -0.002112 -0.000501 0.002813 16.68395 15.61680 5.58313 -0.005516 0.000739 -0.000631 20.01287 16.10426 5.12836 0.000296 0.002691 -0.001670 15.92048 8.84744 3.28169 0.010505 -0.008406 0.000446 18.22629 9.20686 2.54993 0.002216 -0.003656 0.006242 17.01530 5.18380 5.62796 -0.002198 -0.005193 -0.010872 15.31421 6.95723 5.35874 -0.008539 0.003916 -0.004244 19.64023 6.93795 6.19863 -0.006338 0.007874 -0.000316 19.47486 5.38835 4.31515 0.004074 0.003970 -0.005992 20.98972 8.55672 4.42388 0.011456 0.001404 0.004797 20.68282 7.80022 2.95907 -0.000084 -0.003001 -0.004864 15.03422 5.80207 2.79181 -0.011978 -0.011107 -0.003027 16.22205 4.62689 2.89814 -0.007074 -0.008420 -0.009725 ----------------------------------------------------------------------------------- total drift: -0.021200 -0.022441 0.008409 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6600643394 eV energy without entropy= -383.6853379125 energy(sigma->0) = -383.66848886 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.504 0.017 2.194 3 0.672 1.505 0.017 2.195 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.957 0.332 1.956 8 0.673 0.960 0.316 1.949 9 0.673 0.965 0.275 1.913 10 0.678 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.334 1.954 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.278 1.915 15 0.679 0.983 0.236 1.898 16 0.679 0.980 0.239 1.898 17 1.245 2.946 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.243 2.945 0.010 4.199 20 1.246 2.942 0.011 4.199 21 1.245 2.947 0.010 4.202 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.975 2.189 0.006 3.171 26 0.961 2.242 0.014 3.216 27 0.964 2.233 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 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 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.79 3.04 91.91 total amount of memory used by VASP MPI-rank0 1508447. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 327.331 User time (sec): 322.157 System time (sec): 5.174 Elapsed time (sec): 327.488 Maximum memory used (kb): 2901576. Average memory used (kb): N/A Minor page faults: 238197 Major page faults: 0 Voluntary context switches: 5400