vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:24:00 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 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.358 0.444 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.455 0.487 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.629 0.636 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.597 0.542 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.339 0.530 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.424 0.567 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.233 0.532 0.558- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.214 0.387 0.517- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.586 0.574 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.549 0.315 0.313- 66 1.49 65 1.49 30 1.72 28 1.77 16 0.647 0.346 0.315- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.352 0.586 0.600- 33 0.98 7 1.66 18 0.284 0.528 0.517- 9 1.64 7 1.65 19 0.436 0.602 0.508- 40 0.97 8 1.69 20 0.436 0.619 0.326- 41 0.98 8 1.66 21 0.536 0.610 0.382- 54 0.99 12 1.67 22 0.587 0.509 0.320- 12 1.64 14 1.64 23 0.568 0.740 0.375- 61 0.97 13 1.68 24 0.651 0.774 0.316- 62 0.97 13 1.66 25 0.214 0.454 0.592- 9 1.75 10 1.76 11 1.76 26 0.208 0.408 0.407- 48 1.02 49 1.02 11 1.72 27 0.141 0.485 0.720- 50 1.02 51 1.02 10 1.73 28 0.593 0.371 0.290- 14 1.73 16 1.75 15 1.77 29 0.688 0.392 0.264- 70 1.02 69 1.02 16 1.72 30 0.525 0.272 0.227- 72 1.02 71 1.02 15 1.72 31 0.352 0.521 0.361- 1 1.10 32 0.346 0.605 0.396- 1 1.10 33 0.382 0.605 0.590- 17 0.98 34 0.349 0.406 0.509- 2 1.10 35 0.342 0.431 0.622- 2 1.10 36 0.394 0.443 0.569- 2 1.10 37 0.491 0.496 0.391- 3 1.10 38 0.445 0.462 0.331- 3 1.10 39 0.449 0.451 0.449- 3 1.10 40 0.467 0.616 0.514- 19 0.97 41 0.468 0.620 0.314- 20 0.98 42 0.231 0.577 0.638- 9 1.49 43 0.204 0.561 0.487- 9 1.49 44 0.184 0.373 0.714- 10 1.49 45 0.223 0.475 0.766- 10 1.49 46 0.257 0.350 0.523- 11 1.49 47 0.177 0.342 0.544- 11 1.49 48 0.235 0.422 0.371- 26 1.02 49 0.180 0.431 0.385- 26 1.02 50 0.140 0.535 0.735- 27 1.02 51 0.113 0.471 0.686- 27 1.02 52 0.662 0.618 0.368- 4 1.10 53 0.628 0.637 0.276- 4 1.11 54 0.538 0.659 0.377- 21 0.99 55 0.629 0.515 0.505- 5 1.10 56 0.571 0.506 0.522- 5 1.10 57 0.598 0.583 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.731 0.513- 6 1.10 60 0.622 0.711 0.551- 6 1.10 61 0.558 0.786 0.372- 23 0.97 62 0.669 0.810 0.341- 24 0.97 63 0.533 0.447 0.218- 14 1.49 64 0.609 0.465 0.170- 14 1.49 65 0.569 0.264 0.375- 15 1.49 66 0.512 0.353 0.357- 15 1.49 67 0.657 0.352 0.413- 16 1.49 68 0.651 0.274 0.287- 16 1.49 69 0.702 0.433 0.295- 29 1.02 70 0.691 0.395 0.197- 29 1.02 71 0.503 0.295 0.186- 30 1.02 72 0.543 0.236 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) 0.361938390 0.556249480 0.413232090 0.357526210 0.444410790 0.558660900 0.454688880 0.486662930 0.394239990 0.628945740 0.636428110 0.349705120 0.596824700 0.541968690 0.502039760 0.641415950 0.741915510 0.503428220 0.338557460 0.529645480 0.523836480 0.423581820 0.567045700 0.408797400 0.233165650 0.532453790 0.558263370 0.191080360 0.446008910 0.699863640 0.214089760 0.386616770 0.517279300 0.585940390 0.573905920 0.387146920 0.623289570 0.724892880 0.386224740 0.580190790 0.448954470 0.247139460 0.549046900 0.314534830 0.313455380 0.647224720 0.345578860 0.315379800 0.351753160 0.586412700 0.599980030 0.283756060 0.528009640 0.516863780 0.436460550 0.602042050 0.507757790 0.436411370 0.618686330 0.325844600 0.535803820 0.610151060 0.381683560 0.586556360 0.509413630 0.319976200 0.568412880 0.739700260 0.374721570 0.651090900 0.774184380 0.316381240 0.213554150 0.454317610 0.592390430 0.208033180 0.407875700 0.406897440 0.140660810 0.485089810 0.719983000 0.592774720 0.370963950 0.290083930 0.688343220 0.391790220 0.264171000 0.525173940 0.271524240 0.226722240 0.351921750 0.520508900 0.360950380 0.346335980 0.604572270 0.396242760 0.381613030 0.604761440 0.590351100 0.348820840 0.405811300 0.509308950 0.341799460 0.430593170 0.622334920 0.393833700 0.443179860 0.568618490 0.490732100 0.496362200 0.391135970 0.445123650 0.462363470 0.331191780 0.448506630 0.451120020 0.448822990 0.467267860 0.616351100 0.513922110 0.468431270 0.620358700 0.314492900 0.231492510 0.576621400 0.638484570 0.204315300 0.560542690 0.486585790 0.184381280 0.372930420 0.714124820 0.222636690 0.475209340 0.765874590 0.257372970 0.350063950 0.523128740 0.176506760 0.341996440 0.543899360 0.235008980 0.422468920 0.370830660 0.179992500 0.431233880 0.384695870 0.139870390 0.534673540 0.734994380 0.112609740 0.471287560 0.686458410 0.662333540 0.618056820 0.368471710 0.628152060 0.637183370 0.276061350 0.538312990 0.659146670 0.377015150 0.628947070 0.515397030 0.504798370 0.570708900 0.506443570 0.522354250 0.597743280 0.582508360 0.551633560 0.636166380 0.794700830 0.521613940 0.677008280 0.730512950 0.512798610 0.622435680 0.711367670 0.551188940 0.557948780 0.785555980 0.371824640 0.668952800 0.809948490 0.341449910 0.532542040 0.447077880 0.218358020 0.609414700 0.465098860 0.169630480 0.569050540 0.263867410 0.374801560 0.512283170 0.352603480 0.356889130 0.656546030 0.351698290 0.412879660 0.651075200 0.274154840 0.287245280 0.701577480 0.432593170 0.294556110 0.691270030 0.394742780 0.196870740 0.503004650 0.294749500 0.185756570 0.542582940 0.236083050 0.192754730 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) 0.36193839 0.55624948 0.41323209 0.35752621 0.44441079 0.55866090 0.45468888 0.48666293 0.39423999 0.62894574 0.63642811 0.34970512 0.59682470 0.54196869 0.50203976 0.64141595 0.74191551 0.50342822 0.33855746 0.52964548 0.52383648 0.42358182 0.56704570 0.40879740 0.23316565 0.53245379 0.55826337 0.19108036 0.44600891 0.69986364 0.21408976 0.38661677 0.51727930 0.58594039 0.57390592 0.38714692 0.62328957 0.72489288 0.38622474 0.58019079 0.44895447 0.24713946 0.54904690 0.31453483 0.31345538 0.64722472 0.34557886 0.31537980 0.35175316 0.58641270 0.59998003 0.28375606 0.52800964 0.51686378 0.43646055 0.60204205 0.50775779 0.43641137 0.61868633 0.32584460 0.53580382 0.61015106 0.38168356 0.58655636 0.50941363 0.31997620 0.56841288 0.73970026 0.37472157 0.65109090 0.77418438 0.31638124 0.21355415 0.45431761 0.59239043 0.20803318 0.40787570 0.40689744 0.14066081 0.48508981 0.71998300 0.59277472 0.37096395 0.29008393 0.68834322 0.39179022 0.26417100 0.52517394 0.27152424 0.22672224 0.35192175 0.52050890 0.36095038 0.34633598 0.60457227 0.39624276 0.38161303 0.60476144 0.59035110 0.34882084 0.40581130 0.50930895 0.34179946 0.43059317 0.62233492 0.39383370 0.44317986 0.56861849 0.49073210 0.49636220 0.39113597 0.44512365 0.46236347 0.33119178 0.44850663 0.45112002 0.44882299 0.46726786 0.61635110 0.51392211 0.46843127 0.62035870 0.31449290 0.23149251 0.57662140 0.63848457 0.20431530 0.56054269 0.48658579 0.18438128 0.37293042 0.71412482 0.22263669 0.47520934 0.76587459 0.25737297 0.35006395 0.52312874 0.17650676 0.34199644 0.54389936 0.23500898 0.42246892 0.37083066 0.17999250 0.43123388 0.38469587 0.13987039 0.53467354 0.73499438 0.11260974 0.47128756 0.68645841 0.66233354 0.61805682 0.36847171 0.62815206 0.63718337 0.27606135 0.53831299 0.65914667 0.37701515 0.62894707 0.51539703 0.50479837 0.57070890 0.50644357 0.52235425 0.59774328 0.58250836 0.55163356 0.63616638 0.79470083 0.52161394 0.67700828 0.73051295 0.51279861 0.62243568 0.71136767 0.55118894 0.55794878 0.78555598 0.37182464 0.66895280 0.80994849 0.34144991 0.53254204 0.44707788 0.21835802 0.60941470 0.46509886 0.16963048 0.56905054 0.26386741 0.37480156 0.51228317 0.35260348 0.35688913 0.65654603 0.35169829 0.41287966 0.65107520 0.27415484 0.28724528 0.70157748 0.43259317 0.29455611 0.69127003 0.39474278 0.19687074 0.50300465 0.29474950 0.18575657 0.54258294 0.23608305 0.19275473 position of ions in cartesian coordinates (Angst): 10.85815170 11.12498960 6.19848135 10.72578630 8.88821580 8.37991350 13.64066640 9.73325860 5.91359985 18.86837220 12.72856220 5.24557680 17.90474100 10.83937380 7.53059640 19.24247850 14.83831020 7.55142330 10.15672380 10.59290960 7.85754720 12.70745460 11.34091400 6.13196100 6.99496950 10.64907580 8.37395055 5.73241080 8.92017820 10.49795460 6.42269280 7.73233540 7.75918950 17.57821170 11.47811840 5.80720380 18.69868710 14.49785760 5.79337110 17.40572370 8.97908940 3.70709190 16.47140700 6.29069660 4.70183070 19.41674160 6.91157720 4.73069700 10.55259480 11.72825400 8.99970045 8.51268180 10.56019280 7.75295670 13.09381650 12.04084100 7.61636685 13.09234110 12.37372660 4.88766900 16.07411460 12.20302120 5.72525340 17.59669080 10.18827260 4.79964300 17.05238640 14.79400520 5.62082355 19.53272700 15.48368760 4.74571860 6.40662450 9.08635220 8.88585645 6.24099540 8.15751400 6.10346160 4.21982430 9.70179620 10.79974500 17.78324160 7.41927900 4.35125895 20.65029660 7.83580440 3.96256500 15.75521820 5.43048480 3.40083360 10.55765250 10.41017800 5.41425570 10.39007940 12.09144540 5.94364140 11.44839090 12.09522880 8.85526650 10.46462520 8.11622600 7.63963425 10.25398380 8.61186340 9.33502380 11.81501100 8.86359720 8.52927735 14.72196300 9.92724400 5.86703955 13.35370950 9.24726940 4.96787670 13.45519890 9.02240040 6.73234485 14.01803580 12.32702200 7.70883165 14.05293810 12.40717400 4.71739350 6.94477530 11.53242800 9.57726855 6.12945900 11.21085380 7.29878685 5.53143840 7.45860840 10.71187230 6.67910070 9.50418680 11.48811885 7.72118910 7.00127900 7.84693110 5.29520280 6.83992880 8.15849040 7.05026940 8.44937840 5.56245990 5.39977500 8.62467760 5.77043805 4.19611170 10.69347080 11.02491570 3.37829220 9.42575120 10.29687615 19.87000620 12.36113640 5.52707565 18.84456180 12.74366740 4.14092025 16.14938970 13.18293340 5.65522725 18.86841210 10.30794060 7.57197555 17.12126700 10.12887140 7.83531375 17.93229840 11.65016720 8.27450340 19.08499140 15.89401660 7.82420910 20.31024840 14.61025900 7.69197915 18.67307040 14.22735340 8.26783410 16.73846340 15.71111960 5.57736960 20.06858400 16.19896980 5.12174865 15.97626120 8.94155760 3.27537030 18.28244100 9.30197720 2.54445720 17.07151620 5.27734820 5.62202340 15.36849510 7.05206960 5.35333695 19.69638090 7.03396580 6.19319490 19.53225600 5.48309680 4.30867920 21.04732440 8.65186340 4.41834165 20.73810090 7.89485560 2.95306110 15.09013950 5.89499000 2.78634855 16.27748820 4.72166100 2.89132095 -------------------------------------------------------------------------------------------------------- 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 1508462. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2391 Maximum index for augmentation-charges 4253 (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) : 0.1510305E+04 (-0.4352728E+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 = 15769.75655699 -Hartree energ DENC = -21287.74079691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92300205 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02197792 eigenvalues EBANDS = -1041.50577151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.30492072 eV energy without entropy = 1510.28294280 energy(sigma->0) = 1510.29759475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255980E+04 (-0.1178426E+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 = 15769.75655699 -Hartree energ DENC = -21287.74079691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92300205 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02771845 eigenvalues EBANDS = -2297.49177523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.32465753 eV energy without entropy = 254.29693908 energy(sigma->0) = 254.31541804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6117140E+03 (-0.6075850E+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 = 15769.75655699 -Hartree energ DENC = -21287.74079691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92300205 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02645368 eigenvalues EBANDS = -2909.20451913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.38935113 eV energy without entropy = -357.41580482 energy(sigma->0) = -357.39816903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7588736E+02 (-0.7556092E+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 = 15769.75655699 -Hartree energ DENC = -21287.74079691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92300205 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03416950 eigenvalues EBANDS = -2985.09959897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27671516 eV energy without entropy = -433.31088466 energy(sigma->0) = -433.28810499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1749360E+01 (-0.1746558E+01) number of electron 183.9999956 magnetization augmentation part 8.2894780 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -21287.74079691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92300205 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03440650 eigenvalues EBANDS = -2986.84919585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02607504 eV energy without entropy = -435.06048154 energy(sigma->0) = -435.03754387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4584202E+02 (-0.1493335E+02) number of electron 183.9999960 magnetization augmentation part 6.4035575 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01 rms(prec ) = 0.21171E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -21713.48415031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22078900 PAW double counting = 10127.11809567 -9981.62476709 entropy T*S EENTRO = 0.04436489 eigenvalues EBANDS = -2535.45665035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18405560 eV energy without entropy = -389.22842049 energy(sigma->0) = -389.19884390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3435124E+01 (-0.1263330E+01) number of electron 183.9999960 magnetization augmentation part 6.1078949 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 1.2884 1.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -21853.82311158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41925152 PAW double counting = 15040.72328525 -14895.96193089 entropy T*S EENTRO = 0.05305146 eigenvalues EBANDS = -2399.15773982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74893148 eV energy without entropy = -385.80198294 energy(sigma->0) = -385.76661530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1405451E+01 (-0.3282602E+00) number of electron 183.9999960 magnetization augmentation part 6.2047585 magnetization Broyden mixing: rms(total) = 0.43117E+00 rms(broyden)= 0.43111E+00 rms(prec ) = 0.44982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 2.2555 1.0693 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -21923.84719824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.34786262 PAW double counting = 17240.33383912 -17095.78813845 entropy T*S EENTRO = 0.01844555 eigenvalues EBANDS = -2331.40655360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.34348041 eV energy without entropy = -384.36192596 energy(sigma->0) = -384.34962892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5730467E+00 (-0.6872988E-01) number of electron 183.9999959 magnetization augmentation part 6.1774462 magnetization Broyden mixing: rms(total) = 0.98407E-01 rms(broyden)= 0.98321E-01 rms(prec ) = 0.11829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 2.2876 1.0114 1.0114 1.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22004.73323803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49635260 PAW double counting = 18910.38526891 -18766.14252347 entropy T*S EENTRO = 0.02717234 eigenvalues EBANDS = -2253.80172866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77043373 eV energy without entropy = -383.79760607 energy(sigma->0) = -383.77949118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5618690E-01 (-0.1836667E-01) number of electron 183.9999960 magnetization augmentation part 6.1650026 magnetization Broyden mixing: rms(total) = 0.86077E-01 rms(broyden)= 0.85909E-01 rms(prec ) = 0.10176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 2.2856 1.2514 0.9611 0.9611 0.6414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22026.82274536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11453496 PAW double counting = 19005.17728011 -18860.89948187 entropy T*S EENTRO = 0.02792949 eigenvalues EBANDS = -2232.31002674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71424683 eV energy without entropy = -383.74217632 energy(sigma->0) = -383.72355666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1624389E-01 (-0.1207036E-01) number of electron 183.9999959 magnetization augmentation part 6.1624469 magnetization Broyden mixing: rms(total) = 0.60831E-01 rms(broyden)= 0.60663E-01 rms(prec ) = 0.76715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 2.1098 1.8408 1.1234 1.1234 0.8872 0.4466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22034.37649379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25548220 PAW double counting = 19009.52124725 -18865.21384316 entropy T*S EENTRO = 0.02753308 eigenvalues EBANDS = -2224.91019111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69800294 eV energy without entropy = -383.72553602 energy(sigma->0) = -383.70718063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2723346E-01 (-0.2003518E-02) number of electron 183.9999959 magnetization augmentation part 6.1649804 magnetization Broyden mixing: rms(total) = 0.34140E-01 rms(broyden)= 0.34132E-01 rms(prec ) = 0.49007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 2.5639 2.5639 1.0762 1.0762 0.8708 0.8708 0.4990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22053.41012163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56356471 PAW double counting = 18986.07078494 -18841.68890115 entropy T*S EENTRO = 0.02672260 eigenvalues EBANDS = -2206.23108153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67076948 eV energy without entropy = -383.69749208 energy(sigma->0) = -383.67967701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1445993E-01 (-0.2986823E-02) number of electron 183.9999960 magnetization augmentation part 6.1612468 magnetization Broyden mixing: rms(total) = 0.25926E-01 rms(broyden)= 0.25821E-01 rms(prec ) = 0.35086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3333 2.6347 2.6347 1.0722 1.0722 1.0122 1.0122 0.6606 0.5676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22075.34990751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95061923 PAW double counting = 18975.13708671 -18830.71006050 entropy T*S EENTRO = 0.02566648 eigenvalues EBANDS = -2184.70797654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65630955 eV energy without entropy = -383.68197603 energy(sigma->0) = -383.66486504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7110993E-02 (-0.2501549E-02) number of electron 183.9999959 magnetization augmentation part 6.1565517 magnetization Broyden mixing: rms(total) = 0.20281E-01 rms(broyden)= 0.20208E-01 rms(prec ) = 0.26823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 3.2113 2.5179 1.1931 1.1931 0.9795 0.9795 0.9068 0.6125 0.6125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22085.92082595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07692225 PAW double counting = 18953.48832250 -18809.05942788 entropy T*S EENTRO = 0.02737857 eigenvalues EBANDS = -2174.27405261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66342054 eV energy without entropy = -383.69079911 energy(sigma->0) = -383.67254673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5492159E-02 (-0.4443784E-03) number of electron 183.9999959 magnetization augmentation part 6.1568154 magnetization Broyden mixing: rms(total) = 0.13564E-01 rms(broyden)= 0.13560E-01 rms(prec ) = 0.18385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 3.6448 2.4447 1.9920 1.1203 1.1203 0.9300 0.9300 0.9292 0.6405 0.5859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22094.70872272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16599656 PAW double counting = 18938.02605175 -18793.58343191 entropy T*S EENTRO = 0.02677768 eigenvalues EBANDS = -2165.59384663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66891270 eV energy without entropy = -383.69569038 energy(sigma->0) = -383.67783859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1213492E-01 (-0.3378501E-03) number of electron 183.9999959 magnetization augmentation part 6.1564326 magnetization Broyden mixing: rms(total) = 0.79785E-02 rms(broyden)= 0.79740E-02 rms(prec ) = 0.11035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 4.6864 2.4573 2.4573 0.9850 0.9850 1.0609 1.0609 1.0705 0.8753 0.6865 0.5780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22103.28829847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23316141 PAW double counting = 18930.19541566 -18785.75198616 entropy T*S EENTRO = 0.02625613 eigenvalues EBANDS = -2157.09385877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68104762 eV energy without entropy = -383.70730375 energy(sigma->0) = -383.68979967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1061525E-01 (-0.3061597E-03) number of electron 183.9999960 magnetization augmentation part 6.1572325 magnetization Broyden mixing: rms(total) = 0.57065E-02 rms(broyden)= 0.56824E-02 rms(prec ) = 0.72693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6007 5.6351 2.6490 2.4641 1.1065 1.1290 1.1290 1.0030 1.0030 0.9419 0.9419 0.6032 0.6032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22108.70409135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24649517 PAW double counting = 18923.92047807 -18779.47088998 entropy T*S EENTRO = 0.02564242 eigenvalues EBANDS = -2151.70755978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69166287 eV energy without entropy = -383.71730529 energy(sigma->0) = -383.70021034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6954213E-02 (-0.7441996E-04) number of electron 183.9999960 magnetization augmentation part 6.1571777 magnetization Broyden mixing: rms(total) = 0.38177E-02 rms(broyden)= 0.38158E-02 rms(prec ) = 0.48487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6146 5.8515 2.8490 2.4724 1.2994 1.2994 1.0408 1.0408 1.0326 1.0326 1.0606 0.5959 0.6312 0.7831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22110.74322598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24576594 PAW double counting = 18925.36976546 -18780.91818073 entropy T*S EENTRO = 0.02568387 eigenvalues EBANDS = -2149.67668823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69861709 eV energy without entropy = -383.72430095 energy(sigma->0) = -383.70717838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6110477E-02 (-0.3665445E-04) number of electron 183.9999959 magnetization augmentation part 6.1567096 magnetization Broyden mixing: rms(total) = 0.20984E-02 rms(broyden)= 0.20967E-02 rms(prec ) = 0.29511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7037 6.7789 3.2185 2.2270 2.2270 1.0767 1.0767 1.1904 1.1904 0.9458 0.9458 0.6081 0.6081 0.8794 0.8794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22111.48195249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23943792 PAW double counting = 18932.21712984 -18787.76570806 entropy T*S EENTRO = 0.02563504 eigenvalues EBANDS = -2148.93753239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70472756 eV energy without entropy = -383.73036260 energy(sigma->0) = -383.71327258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4826232E-02 (-0.2443734E-04) number of electron 183.9999959 magnetization augmentation part 6.1567504 magnetization Broyden mixing: rms(total) = 0.14262E-02 rms(broyden)= 0.14255E-02 rms(prec ) = 0.19235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7377 7.1316 3.4973 2.3924 2.3924 1.1323 1.1323 1.1941 1.1409 1.1409 0.9506 0.9506 0.8973 0.8973 0.6074 0.6074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.02348819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22765646 PAW double counting = 18934.70890035 -18790.25561216 entropy T*S EENTRO = 0.02560158 eigenvalues EBANDS = -2148.39087441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70955379 eV energy without entropy = -383.73515537 energy(sigma->0) = -383.71808765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2403417E-02 (-0.1525088E-04) number of electron 183.9999959 magnetization augmentation part 6.1566370 magnetization Broyden mixing: rms(total) = 0.12790E-02 rms(broyden)= 0.12779E-02 rms(prec ) = 0.15672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7456 7.4283 3.8435 2.4363 2.4363 1.3141 1.3141 1.0907 1.0907 1.0601 1.0601 0.9449 0.9449 0.6089 0.6089 0.9202 0.8272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.24498918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22569606 PAW double counting = 18935.24881409 -18790.79553280 entropy T*S EENTRO = 0.02558807 eigenvalues EBANDS = -2148.16979604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71195721 eV energy without entropy = -383.73754528 energy(sigma->0) = -383.72048657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1236881E-02 (-0.4905074E-05) number of electron 183.9999959 magnetization augmentation part 6.1565926 magnetization Broyden mixing: rms(total) = 0.63948E-03 rms(broyden)= 0.63835E-03 rms(prec ) = 0.85660E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8169 7.9666 4.3438 2.5594 2.5594 1.5412 1.5412 1.1410 1.1410 1.1081 1.1081 0.9474 0.9474 1.0435 0.6083 0.6083 0.8610 0.8610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.29887891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22322878 PAW double counting = 18935.00872770 -18790.55573840 entropy T*S EENTRO = 0.02552985 eigenvalues EBANDS = -2148.11432569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71319409 eV energy without entropy = -383.73872394 energy(sigma->0) = -383.72170404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.7867977E-03 (-0.3924567E-05) number of electron 183.9999960 magnetization augmentation part 6.1566452 magnetization Broyden mixing: rms(total) = 0.47281E-03 rms(broyden)= 0.47172E-03 rms(prec ) = 0.59323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8421 8.2923 4.9636 2.6952 2.5141 1.8911 1.3311 1.3311 1.0950 1.0950 1.0003 1.0003 1.0366 1.0366 0.6083 0.6083 0.8908 0.8908 0.8773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.33032905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22186681 PAW double counting = 18934.58112652 -18790.12794102 entropy T*S EENTRO = 0.02549695 eigenvalues EBANDS = -2148.08246368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71398089 eV energy without entropy = -383.73947784 energy(sigma->0) = -383.72247987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2922927E-03 (-0.1080151E-05) number of electron 183.9999960 magnetization augmentation part 6.1566029 magnetization Broyden mixing: rms(total) = 0.34976E-03 rms(broyden)= 0.34967E-03 rms(prec ) = 0.43083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8199 8.3725 4.9778 2.8494 2.5169 1.9978 1.1523 1.1523 1.1729 1.1729 1.1539 1.1539 0.9680 0.9680 0.6084 0.6084 0.9762 0.9762 0.9002 0.9002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.33344641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22195349 PAW double counting = 18934.08711469 -18789.63413712 entropy T*S EENTRO = 0.02548578 eigenvalues EBANDS = -2148.07950619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71427318 eV energy without entropy = -383.73975896 energy(sigma->0) = -383.72276844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1484407E-03 (-0.7008168E-06) number of electron 183.9999959 magnetization augmentation part 6.1566065 magnetization Broyden mixing: rms(total) = 0.22731E-03 rms(broyden)= 0.22692E-03 rms(prec ) = 0.28543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8744 8.4040 5.5534 2.9485 2.5795 2.0971 2.0971 1.1282 1.1282 1.1379 1.1379 1.1703 1.1703 1.1487 0.9660 0.9660 0.6083 0.6083 0.8852 0.8852 0.8677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.32985061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22193569 PAW double counting = 18933.65852838 -18789.20545364 entropy T*S EENTRO = 0.02548845 eigenvalues EBANDS = -2148.08333248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71442162 eV energy without entropy = -383.73991007 energy(sigma->0) = -383.72291777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1243311E-03 (-0.4927190E-06) number of electron 183.9999960 magnetization augmentation part 6.1566133 magnetization Broyden mixing: rms(total) = 0.18442E-03 rms(broyden)= 0.18424E-03 rms(prec ) = 0.21262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8783 8.5794 5.9031 3.3953 2.4817 2.4817 1.6695 1.1501 1.1501 1.4681 1.1236 1.1236 0.9562 0.9562 1.0671 1.0671 0.6083 0.6083 1.0181 0.8794 0.8794 0.8768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.30975487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22157376 PAW double counting = 18933.75955360 -18789.30647073 entropy T*S EENTRO = 0.02548143 eigenvalues EBANDS = -2148.10319173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71454596 eV energy without entropy = -383.74002739 energy(sigma->0) = -383.72303977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3295463E-04 (-0.2200171E-06) number of electron 183.9999959 magnetization augmentation part 6.1566125 magnetization Broyden mixing: rms(total) = 0.11894E-03 rms(broyden)= 0.11885E-03 rms(prec ) = 0.13959E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8465 8.5653 6.0942 3.4885 2.4963 2.4963 1.5734 1.5734 1.2003 1.2003 1.0950 1.0950 1.0637 1.0637 0.6083 0.6083 0.9364 0.8976 0.8976 0.9376 0.9376 0.8974 0.8974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.31173454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22177134 PAW double counting = 18933.77140550 -18789.31834835 entropy T*S EENTRO = 0.02547487 eigenvalues EBANDS = -2148.10141030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71457891 eV energy without entropy = -383.74005378 energy(sigma->0) = -383.72307053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1793554E-04 (-0.1182764E-06) number of electron 183.9999959 magnetization augmentation part 6.1566070 magnetization Broyden mixing: rms(total) = 0.90169E-04 rms(broyden)= 0.90094E-04 rms(prec ) = 0.10661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8953 8.7362 6.4530 3.9471 2.5615 2.4060 2.0490 1.4328 1.4328 1.1333 1.1333 1.1016 1.1016 0.9684 0.9684 0.6083 0.6083 1.0442 1.0442 1.0888 1.0888 0.9000 0.9000 0.8851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.30923557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22184719 PAW double counting = 18933.83101747 -18789.37799993 entropy T*S EENTRO = 0.02547455 eigenvalues EBANDS = -2148.10396314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71459685 eV energy without entropy = -383.74007140 energy(sigma->0) = -383.72308836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1831619E-04 (-0.8316196E-07) number of electron 183.9999959 magnetization augmentation part 6.1566042 magnetization Broyden mixing: rms(total) = 0.81708E-04 rms(broyden)= 0.81655E-04 rms(prec ) = 0.89539E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9019 8.8995 6.6282 4.2186 2.5370 2.5370 2.2025 1.5152 1.5152 1.2056 1.2056 1.0719 1.0719 1.1383 1.1383 0.9713 0.9713 1.0256 1.0256 0.6083 0.6083 0.9098 0.9098 0.8649 0.8649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.30898867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22185005 PAW double counting = 18933.87565795 -18789.42263206 entropy T*S EENTRO = 0.02547089 eigenvalues EBANDS = -2148.10423591 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71461516 eV energy without entropy = -383.74008606 energy(sigma->0) = -383.72310546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6378959E-05 (-0.3453018E-07) number of electron 183.9999959 magnetization augmentation part 6.1566042 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15769.75655699 -Hartree energ DENC = -22112.30946251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22186565 PAW double counting = 18933.88971141 -18789.43667437 entropy T*S EENTRO = 0.02546946 eigenvalues EBANDS = -2148.10379376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71462154 eV energy without entropy = -383.74009100 energy(sigma->0) = -383.72311136 -------------------------------------------------------------------------------------------------------- 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 -57.2126 2 -57.2267 3 -57.3782 4 -58.0252 5 -57.9380 6 -58.3339 7 -92.8539 8 -92.9452 9 -93.0430 10 -92.8076 11 -92.7762 12 -93.6593 13 -93.9146 14 -93.5022 15 -93.1799 16 -93.2570 17 -79.1700 18 -79.6230 19 -79.8934 20 -79.5243 21 -80.1285 22 -80.2205 23 -80.8690 24 -80.5938 25 -71.9227 26 -72.1433 27 -72.2939 28 -72.3234 29 -72.7559 30 -72.6235 31 -41.3203 32 -41.2396 33 -43.2678 34 -41.0383 35 -41.0037 36 -41.0770 37 -41.2003 38 -41.1887 39 -41.1893 40 -44.2134 41 -43.7408 42 -39.8222 43 -39.7316 44 -39.8483 45 -39.8307 46 -39.7482 47 -39.7971 48 -42.8778 49 -42.8794 50 -42.9983 51 -43.0034 52 -42.1223 53 -42.0489 54 -44.0247 55 -41.7307 56 -41.6872 57 -41.7704 58 -42.1466 59 -42.1172 60 -42.0970 61 -45.1672 62 -45.0076 63 -40.2479 64 -40.2091 65 -40.2263 66 -40.1868 67 -40.1908 68 -40.1910 69 -43.4849 70 -43.4627 71 -43.3085 72 -43.3297 E-fermi : -5.1501 XC(G=0): -1.0290 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3899 2.00000 2 -24.8643 2.00000 3 -24.6395 2.00000 4 -24.3970 2.00000 5 -24.1211 2.00000 6 -23.9172 2.00000 7 -23.7911 2.00000 8 -23.3798 2.00000 9 -20.9383 2.00000 10 -20.7451 2.00000 11 -20.4718 2.00000 12 -20.2967 2.00000 13 -19.9640 2.00000 14 -19.4950 2.00000 15 -17.6314 2.00000 16 -17.1602 2.00000 17 -16.7868 2.00000 18 -16.7604 2.00000 19 -16.3057 2.00000 20 -15.9809 2.00000 21 -14.2128 2.00000 22 -13.7979 2.00000 23 -13.4302 2.00000 24 -13.1408 2.00000 25 -12.9492 2.00000 26 -12.7460 2.00000 27 -12.7315 2.00000 28 -12.6793 2.00000 29 -12.1515 2.00000 30 -12.1143 2.00000 31 -11.8970 2.00000 32 -11.7340 2.00000 33 -11.7226 2.00000 34 -11.4612 2.00000 35 -11.3726 2.00000 36 -11.2846 2.00000 37 -11.0035 2.00000 38 -10.5927 2.00000 39 -10.4200 2.00000 40 -10.3566 2.00000 41 -10.1991 2.00000 42 -10.0756 2.00000 43 -9.9805 2.00000 44 -9.8178 2.00000 45 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4795.91688 5326.13162 5647.69562 1915.23698 943.99512 -2166.48172 Hartree 6555.66727 7395.21457 8161.41589 1646.60735 771.84198 -1987.47919 E(xc) -723.03273 -723.78643 -724.97708 0.69881 0.41191 -0.19423 Local -13285.90574-14698.23990-15845.43145 -3535.46228 -1688.68004 4158.87973 n-local -65.10623 -63.00047 -66.57519 0.58943 0.51439 0.67988 augment 8.17544 9.79264 13.55681 -1.39907 -1.07961 -0.17969 Kinetic 2690.11265 2729.74560 2790.02502 -25.94361 -26.74571 -4.99948 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4097054 -11.3796289 -11.5276358 0.3276046 0.2580464 0.2252989 in kB -2.0311524 -2.0257982 -2.0521463 0.0583201 0.0459373 0.0401077 external PRESSURE = -2.0363656 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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7.85755 0.073087 0.021371 0.045538 12.70745 11.34091 6.13196 -0.053661 -0.020871 0.037720 6.99497 10.64908 8.37395 0.087810 -0.106820 -0.024780 5.73241 8.92018 10.49795 -0.012340 0.039006 -0.046283 6.42269 7.73234 7.75919 -0.002852 0.055326 -0.003559 17.57821 11.47812 5.80720 -0.010025 0.025902 -0.000965 18.69869 14.49786 5.79337 -0.006497 0.010340 0.006402 17.40572 8.97909 3.70709 -0.008322 0.085922 -0.036267 16.47141 6.29070 4.70183 0.090260 0.106897 0.167137 19.41674 6.91158 4.73070 0.107376 0.005251 -0.003941 10.55259 11.72825 8.99970 -0.021973 -0.031898 -0.024284 8.51268 10.56019 7.75296 -0.221630 0.033704 0.026737 13.09382 12.04084 7.61637 0.012076 -0.014608 -0.003305 13.09234 12.37373 4.88767 0.029119 -0.008759 -0.004832 16.07411 12.20302 5.72525 0.017944 -0.029283 0.001883 17.59669 10.18827 4.79964 -0.009026 -0.002884 0.007490 17.05239 14.79401 5.62082 0.005133 0.013840 0.002548 19.53273 15.48369 4.74572 0.007567 0.016876 0.001384 6.40662 9.08635 8.88586 0.019727 0.024826 -0.003625 6.24100 8.15751 6.10346 -0.050638 -0.001153 -0.015156 4.21982 9.70180 10.79974 -0.015098 -0.027536 0.003805 17.78324 7.41928 4.35126 -0.104829 -0.077798 0.007186 20.65030 7.83580 3.96256 -0.056162 -0.028209 0.073133 15.75522 5.43048 3.40083 -0.033472 -0.035614 -0.133533 10.55765 10.41018 5.41426 -0.002430 -0.008624 -0.006008 10.39008 12.09145 5.94364 -0.006304 0.014986 -0.006759 11.44839 12.09523 8.85527 0.031131 0.007247 -0.001613 10.46463 8.11623 7.63963 -0.003894 0.008698 0.005017 10.25398 8.61186 9.33502 -0.010339 0.000393 0.003499 11.81501 8.86360 8.52928 0.024149 0.000033 0.006576 14.72196 9.92724 5.86704 -0.012638 -0.019339 0.008413 13.35371 9.24727 4.96788 -0.005648 -0.005565 0.021309 13.45520 9.02240 6.73234 -0.015189 0.012188 -0.012661 14.01804 12.32702 7.70883 0.007178 -0.020630 0.002581 14.05294 12.40717 4.71739 -0.005152 -0.036500 -0.013464 6.94478 11.53243 9.57727 0.008124 0.022221 0.005617 6.12946 11.21085 7.29879 0.005161 0.015867 -0.013419 5.53144 7.45861 10.71187 0.006635 -0.004631 0.001861 6.67910 9.50419 11.48812 0.004137 0.000209 0.009144 7.72119 7.00128 7.84693 0.001493 -0.008633 -0.007399 5.29520 6.83993 8.15849 -0.005409 -0.002061 0.004271 7.05027 8.44938 5.56246 0.015047 0.011822 -0.004675 5.39977 8.62468 5.77044 0.045867 -0.019523 0.018791 4.19611 10.69347 11.02492 0.005731 0.009128 -0.002411 3.37829 9.42575 10.29688 0.034212 0.009967 0.017731 19.87001 12.36114 5.52708 0.008698 0.004992 -0.005466 18.84456 12.74367 4.14092 -0.001283 0.001706 -0.003276 16.14939 13.18293 5.65523 0.045017 0.079072 0.003753 18.86841 10.30794 7.57198 -0.011757 0.003497 0.008711 17.12127 10.12887 7.83531 -0.007766 0.008333 -0.001134 17.93230 11.65017 8.27450 -0.009264 0.000518 -0.006373 19.08499 15.89402 7.82421 -0.000867 -0.005453 -0.000642 20.31025 14.61026 7.69198 -0.001695 -0.002058 0.001106 18.67307 14.22735 8.26783 -0.003061 -0.001166 0.000178 16.73846 15.71112 5.57737 -0.003656 -0.013193 0.001008 20.06858 16.19897 5.12175 -0.010052 -0.011991 -0.009536 15.97626 8.94156 3.27537 0.005905 -0.014166 0.003509 18.28244 9.30198 2.54446 -0.006450 -0.007372 0.007485 17.07152 5.27735 5.62202 -0.011668 0.007680 -0.022682 15.36850 7.05207 5.35334 0.018237 -0.016364 -0.022007 19.69638 7.03397 6.19319 -0.006460 0.003096 -0.001439 19.53226 5.48310 4.30868 -0.000468 0.007100 -0.000018 21.04732 8.65186 4.41834 0.010981 0.002295 -0.004730 20.73810 7.89486 2.95306 0.007729 0.009653 -0.053079 15.09014 5.89499 2.78635 -0.010839 -0.006583 0.010550 16.27749 4.72166 2.89132 0.004460 -0.015027 0.001082 ----------------------------------------------------------------------------------- total drift: 0.050009 0.029925 -0.018783 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7146215404 eV energy without entropy= -383.7400910027 energy(sigma->0) = -383.72311136 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.179 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.671 1.494 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.673 0.960 0.316 1.949 9 0.673 0.963 0.272 1.908 10 0.678 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.333 1.954 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.278 1.916 15 0.679 0.983 0.237 1.898 16 0.679 0.979 0.239 1.897 17 1.245 2.945 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.244 2.944 0.010 4.198 20 1.247 2.940 0.011 4.198 21 1.244 2.947 0.010 4.200 22 1.230 2.990 0.004 4.223 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 3.170 26 0.961 2.241 0.014 3.216 27 0.964 2.232 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 2.237 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 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 0.153 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 0.162 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 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 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 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508462. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 303.878 User time (sec): 299.236 System time (sec): 4.642 Elapsed time (sec): 304.042 Maximum memory used (kb): 2856980. Average memory used (kb): N/A Minor page faults: 241023 Major page faults: 0 Voluntary context switches: 3488