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 00:57:56 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.145 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.637 0.641 0.473- 53 1.10 52 1.10 12 1.85 13 1.85 5 0.545 0.586 0.481- 56 1.09 55 1.09 57 1.09 12 1.83 6 0.587 0.778 0.473- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.278 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.456 0.471 0.372- 45 1.47 44 1.50 25 1.72 27 1.75 11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.599 0.577 0.426- 22 1.64 21 1.66 5 1.83 4 1.85 13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.85 6 1.87 14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.563 0.323 0.351- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.290 0.521 0.200- 33 0.98 7 1.65 18 0.317 0.509 0.369- 9 1.65 7 1.65 19 0.201 0.560 0.165- 40 0.97 8 1.68 20 0.142 0.595 0.286- 41 0.97 8 1.67 21 0.594 0.585 0.316- 54 0.98 12 1.66 22 0.617 0.502 0.449- 12 1.64 14 1.64 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.682 0.769 0.444- 62 0.97 13 1.67 25 0.403 0.474 0.416- 10 1.72 11 1.75 9 1.75 26 0.354 0.458 0.584- 48 1.02 49 1.02 11 1.72 27 0.473 0.555 0.370- 50 1.01 51 1.02 10 1.75 28 0.582 0.372 0.440- 14 1.73 15 1.76 16 1.76 29 0.593 0.387 0.633- 70 1.02 69 1.02 16 1.72 30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.398- 1 1.10 32 0.231 0.576 0.364- 1 1.10 33 0.265 0.542 0.170- 17 0.98 34 0.270 0.372 0.357- 2 1.10 35 0.307 0.376 0.264- 2 1.10 36 0.249 0.378 0.246- 2 1.10 37 0.119 0.460 0.191- 3 1.10 38 0.130 0.436 0.303- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.121- 19 0.97 41 0.113 0.583 0.312- 20 0.97 42 0.385 0.557 0.284- 9 1.49 43 0.368 0.596 0.435- 9 1.49 44 0.482 0.422 0.427- 10 1.50 45 0.460 0.455 0.277- 10 1.47 46 0.352 0.371 0.458- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.573- 26 1.02 49 0.370 0.489 0.628- 26 1.02 50 0.501 0.567 0.335- 27 1.01 51 0.478 0.576 0.431- 27 1.02 52 0.632 0.642 0.546- 4 1.10 53 0.671 0.622 0.460- 4 1.10 54 0.607 0.627 0.294- 21 0.98 55 0.541 0.574 0.552- 5 1.09 56 0.528 0.544 0.451- 5 1.09 57 0.527 0.632 0.465- 5 1.09 58 0.586 0.828 0.443- 6 1.10 59 0.589 0.783 0.546- 6 1.10 60 0.555 0.753 0.457- 6 1.10 61 0.638 0.754 0.280- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.325- 14 1.50 64 0.667 0.404 0.476- 14 1.49 65 0.521 0.291 0.384- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.558- 16 1.49 69 0.599 0.436 0.648- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.355- 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) 0.223623100 0.525313620 0.339861970 0.275610390 0.395146300 0.291033010 0.145396110 0.454076250 0.241122250 0.637313420 0.640879450 0.472670890 0.544961270 0.585647920 0.481390840 0.586628990 0.777596580 0.472651890 0.277597200 0.488364630 0.298101270 0.176943010 0.533794480 0.258875780 0.369035640 0.537552420 0.373932370 0.456141560 0.470894020 0.372036270 0.383271450 0.420317950 0.498791370 0.599161160 0.577449290 0.425792350 0.634274060 0.727139940 0.427932850 0.627386020 0.423977310 0.421273560 0.562566260 0.322515820 0.350913360 0.557383290 0.368490120 0.545875660 0.290161240 0.521421830 0.200245830 0.317499870 0.508708850 0.369069780 0.201444200 0.559717910 0.164642340 0.141583240 0.594891110 0.285801930 0.594273140 0.585069870 0.316203210 0.616802190 0.501815660 0.448958750 0.629919780 0.716328430 0.317412630 0.681795030 0.768593720 0.443592740 0.403184270 0.474310850 0.416406650 0.354273220 0.458266590 0.583912730 0.472787370 0.554790130 0.369733670 0.582081120 0.371876900 0.439524990 0.592720320 0.387280430 0.632691430 0.597526100 0.259936730 0.313546390 0.212029230 0.496691590 0.398350000 0.231478650 0.576138080 0.364053630 0.264630650 0.541523870 0.169510720 0.270453970 0.372161570 0.356875440 0.307328040 0.376108500 0.264277310 0.248832010 0.378033950 0.246346740 0.118878830 0.460270280 0.191071150 0.129869610 0.436334390 0.303322740 0.167809590 0.414276130 0.217519220 0.182939870 0.582735580 0.121382330 0.113208040 0.582554230 0.311900480 0.385305680 0.557463410 0.284227650 0.367919620 0.596297280 0.435147620 0.482071870 0.421638410 0.426730430 0.460340860 0.454619110 0.276756480 0.351899550 0.371196020 0.458393680 0.422880580 0.386143520 0.537791780 0.322653100 0.474661380 0.573027850 0.370249650 0.488584030 0.627968760 0.500659100 0.566878170 0.335285210 0.477699500 0.575823070 0.430847320 0.632389360 0.641955680 0.545533400 0.671061560 0.621969680 0.460344220 0.606924190 0.627106580 0.293642990 0.541480170 0.573542900 0.552017460 0.528014580 0.543600700 0.450514780 0.527041170 0.631591900 0.464530370 0.585864960 0.828053880 0.443253010 0.588670280 0.783132210 0.545598920 0.554544990 0.753477690 0.457486990 0.637914650 0.753781140 0.279516600 0.682158400 0.803592530 0.488229420 0.638912920 0.419006660 0.324500020 0.666566720 0.403716120 0.476090050 0.520743040 0.290634610 0.383750580 0.554324320 0.365528090 0.271400310 0.520396470 0.417926420 0.552871410 0.540156920 0.299104150 0.557668560 0.599156570 0.435906380 0.647871660 0.619696110 0.358176550 0.646102020 0.622131340 0.271030090 0.269323390 0.607047080 0.222171290 0.354776630 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) 0.22362310 0.52531362 0.33986197 0.27561039 0.39514630 0.29103301 0.14539611 0.45407625 0.24112225 0.63731342 0.64087945 0.47267089 0.54496127 0.58564792 0.48139084 0.58662899 0.77759658 0.47265189 0.27759720 0.48836463 0.29810127 0.17694301 0.53379448 0.25887578 0.36903564 0.53755242 0.37393237 0.45614156 0.47089402 0.37203627 0.38327145 0.42031795 0.49879137 0.59916116 0.57744929 0.42579235 0.63427406 0.72713994 0.42793285 0.62738602 0.42397731 0.42127356 0.56256626 0.32251582 0.35091336 0.55738329 0.36849012 0.54587566 0.29016124 0.52142183 0.20024583 0.31749987 0.50870885 0.36906978 0.20144420 0.55971791 0.16464234 0.14158324 0.59489111 0.28580193 0.59427314 0.58506987 0.31620321 0.61680219 0.50181566 0.44895875 0.62991978 0.71632843 0.31741263 0.68179503 0.76859372 0.44359274 0.40318427 0.47431085 0.41640665 0.35427322 0.45826659 0.58391273 0.47278737 0.55479013 0.36973367 0.58208112 0.37187690 0.43952499 0.59272032 0.38728043 0.63269143 0.59752610 0.25993673 0.31354639 0.21202923 0.49669159 0.39835000 0.23147865 0.57613808 0.36405363 0.26463065 0.54152387 0.16951072 0.27045397 0.37216157 0.35687544 0.30732804 0.37610850 0.26427731 0.24883201 0.37803395 0.24634674 0.11887883 0.46027028 0.19107115 0.12986961 0.43633439 0.30332274 0.16780959 0.41427613 0.21751922 0.18293987 0.58273558 0.12138233 0.11320804 0.58255423 0.31190048 0.38530568 0.55746341 0.28422765 0.36791962 0.59629728 0.43514762 0.48207187 0.42163841 0.42673043 0.46034086 0.45461911 0.27675648 0.35189955 0.37119602 0.45839368 0.42288058 0.38614352 0.53779178 0.32265310 0.47466138 0.57302785 0.37024965 0.48858403 0.62796876 0.50065910 0.56687817 0.33528521 0.47769950 0.57582307 0.43084732 0.63238936 0.64195568 0.54553340 0.67106156 0.62196968 0.46034422 0.60692419 0.62710658 0.29364299 0.54148017 0.57354290 0.55201746 0.52801458 0.54360070 0.45051478 0.52704117 0.63159190 0.46453037 0.58586496 0.82805388 0.44325301 0.58867028 0.78313221 0.54559892 0.55454499 0.75347769 0.45748699 0.63791465 0.75378114 0.27951660 0.68215840 0.80359253 0.48822942 0.63891292 0.41900666 0.32450002 0.66656672 0.40371612 0.47609005 0.52074304 0.29063461 0.38375058 0.55432432 0.36552809 0.27140031 0.52039647 0.41792642 0.55287141 0.54015692 0.29910415 0.55766856 0.59915657 0.43590638 0.64787166 0.61969611 0.35817655 0.64610202 0.62213134 0.27103009 0.26932339 0.60704708 0.22217129 0.35477663 position of ions in cartesian coordinates (Angst): 6.70869300 10.50627240 5.09792955 8.26831170 7.90292600 4.36549515 4.36188330 9.08152500 3.61683375 19.11940260 12.81758900 7.09006335 16.34883810 11.71295840 7.22086260 17.59886970 15.55193160 7.08977835 8.32791600 9.76729260 4.47151905 5.30829030 10.67588960 3.88313670 11.07106920 10.75104840 5.60898555 13.68424680 9.41788040 5.58054405 11.49814350 8.40635900 7.48187055 17.97483480 11.54898580 6.38688525 19.02822180 14.54279880 6.41899275 18.82158060 8.47954620 6.31910340 16.87698780 6.45031640 5.26370040 16.72149870 7.36980240 8.18813490 8.70483720 10.42843660 3.00368745 9.52499610 10.17417700 5.53604670 6.04332600 11.19435820 2.46963510 4.24749720 11.89782220 4.28702895 17.82819420 11.70139740 4.74304815 18.50406570 10.03631320 6.73438125 18.89759340 14.32656860 4.76118945 20.45385090 15.37187440 6.65389110 12.09552810 9.48621700 6.24609975 10.62819660 9.16533180 8.75869095 14.18362110 11.09580260 5.54600505 17.46243360 7.43753800 6.59287485 17.78160960 7.74560860 9.49037145 17.92578300 5.19873460 4.70319585 6.36087690 9.93383180 5.97525000 6.94435950 11.52276160 5.46080445 7.93891950 10.83047740 2.54266080 8.11361910 7.44323140 5.35313160 9.21984120 7.52217000 3.96415965 7.46496030 7.56067900 3.69520110 3.56636490 9.20540560 2.86606725 3.89608830 8.72668780 4.54984110 5.03428770 8.28552260 3.26278830 5.48819610 11.65471160 1.82073495 3.39624120 11.65108460 4.67850720 11.55917040 11.14926820 4.26341475 11.03758860 11.92594560 6.52721430 14.46215610 8.43276820 6.40095645 13.81022580 9.09238220 4.15134720 10.55698650 7.42392040 6.87590520 12.68641740 7.72287040 8.06687670 9.67959300 9.49322760 8.59541775 11.10748950 9.77168060 9.41953140 15.01977300 11.33756340 5.02927815 14.33098500 11.51646140 6.46270980 18.97168080 12.83911360 8.18300100 20.13184680 12.43939360 6.90516330 18.20772570 12.54213160 4.40464485 16.24440510 11.47085800 8.28026190 15.84043740 10.87201400 6.75772170 15.81123510 12.63183800 6.96795555 17.57594880 16.56107760 6.64879515 17.66010840 15.66264420 8.18398380 16.63634970 15.06955380 6.86230485 19.13743950 15.07562280 4.19274900 20.46475200 16.07185060 7.32344130 19.16738760 8.38013320 4.86750030 19.99700160 8.07432240 7.14135075 15.62229120 5.81269220 5.75625870 16.62972960 7.31056180 4.07100465 15.61189410 8.35852840 8.29307115 16.20470760 5.98208300 8.36502840 17.97469710 8.71812760 9.71807490 18.59088330 7.16353100 9.69153030 18.66394020 5.42060180 4.03985085 18.21141240 4.44342580 5.32164945 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2397 Maximum index for augmentation-charges 1424 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1454720E+04 (-0.4427838E+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 = 15602.22343228 -Hartree energ DENC = -21112.55958519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.96486149 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01418373 eigenvalues EBANDS = -1105.74448240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1454.71999463 eV energy without entropy = 1454.73417836 energy(sigma->0) = 1454.72472254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218695E+04 (-0.1143959E+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 = 15602.22343228 -Hartree energ DENC = -21112.55958519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.96486149 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06713681 eigenvalues EBANDS = -2324.52049706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 236.02530051 eV energy without entropy = 235.95816369 energy(sigma->0) = 236.00292157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5973629E+03 (-0.5940050E+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 = 15602.22343228 -Hartree energ DENC = -21112.55958519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.96486149 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02364207 eigenvalues EBANDS = -2921.83990241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.33759958 eV energy without entropy = -361.36124165 energy(sigma->0) = -361.34548027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7122108E+02 (-0.7093110E+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 = 15602.22343228 -Hartree energ DENC = -21112.55958519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.96486149 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03539475 eigenvalues EBANDS = -2993.07273563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.55868012 eV energy without entropy = -432.59407488 energy(sigma->0) = -432.57047837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1584413E+01 (-0.1581563E+01) number of electron 183.9999893 magnetization augmentation part 8.2848608 magnetization Broyden mixing: rms(total) = 0.42765E+01 rms(broyden)= 0.42741E+01 rms(prec ) = 0.44359E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21112.55958519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.96486149 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03584171 eigenvalues EBANDS = -2994.65759510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.14309263 eV energy without entropy = -434.17893434 energy(sigma->0) = -434.15503987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588265E+02 (-0.1479259E+02) number of electron 183.9999916 magnetization augmentation part 6.3884769 magnetization Broyden mixing: rms(total) = 0.20883E+01 rms(broyden)= 0.20876E+01 rms(prec ) = 0.21265E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 1.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21540.76774690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.15744662 PAW double counting = 10163.36263351 -10017.88440570 entropy T*S EENTRO = 0.04006044 eigenvalues EBANDS = -2540.63356630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.26044047 eV energy without entropy = -388.30050091 energy(sigma->0) = -388.27379395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3472933E+01 (-0.1300845E+01) number of electron 183.9999919 magnetization augmentation part 6.1029592 magnetization Broyden mixing: rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01 rms(prec ) = 0.10669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 1.2909 1.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21684.34754562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.31448590 PAW double counting = 15127.75591088 -14983.01104796 entropy T*S EENTRO = 0.02903123 eigenvalues EBANDS = -2400.99347972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.78750741 eV energy without entropy = -384.81653865 energy(sigma->0) = -384.79718449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1447812E+01 (-0.2140121E+00) number of electron 183.9999917 magnetization augmentation part 6.1949764 magnetization Broyden mixing: rms(total) = 0.42865E+00 rms(broyden)= 0.42859E+00 rms(prec ) = 0.44712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 2.2727 1.0767 1.0767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21759.68126902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.30420365 PAW double counting = 17401.47593587 -17256.95812670 entropy T*S EENTRO = 0.04056020 eigenvalues EBANDS = -2327.98613690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33969503 eV energy without entropy = -383.38025523 energy(sigma->0) = -383.35321510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5517811E+00 (-0.7538930E-01) number of electron 183.9999918 magnetization augmentation part 6.1658157 magnetization Broyden mixing: rms(total) = 0.13770E+00 rms(broyden)= 0.13752E+00 rms(prec ) = 0.15934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 2.2772 1.1255 0.9407 0.9407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21842.88067327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40506823 PAW double counting = 19090.58084571 -18946.36896908 entropy T*S EENTRO = 0.05257008 eigenvalues EBANDS = -2248.04189343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78791390 eV energy without entropy = -382.84048398 energy(sigma->0) = -382.80543726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4260938E-01 (-0.7670638E-01) number of electron 183.9999918 magnetization augmentation part 6.1613700 magnetization Broyden mixing: rms(total) = 0.84606E-01 rms(broyden)= 0.84408E-01 rms(prec ) = 0.10152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2156 2.3044 1.2304 0.9474 0.9474 0.6482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21860.27356961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81248207 PAW double counting = 19135.52334224 -18991.27990082 entropy T*S EENTRO = 0.03481505 eigenvalues EBANDS = -2231.02761132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74530452 eV energy without entropy = -382.78011957 energy(sigma->0) = -382.75690954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3171840E-01 (-0.4929273E-02) number of electron 183.9999918 magnetization augmentation part 6.1573062 magnetization Broyden mixing: rms(total) = 0.80019E-01 rms(broyden)= 0.79941E-01 rms(prec ) = 0.95088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 2.1974 1.5614 1.0535 1.0535 0.6492 0.6492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21873.46771063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11065201 PAW double counting = 19178.97788980 -19034.70523538 entropy T*S EENTRO = 0.04626278 eigenvalues EBANDS = -2218.14058256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71358612 eV energy without entropy = -382.75984890 energy(sigma->0) = -382.72900705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1288339E-01 (-0.2201927E-01) number of electron 183.9999918 magnetization augmentation part 6.1518779 magnetization Broyden mixing: rms(total) = 0.11355E+00 rms(broyden)= 0.11328E+00 rms(prec ) = 0.12922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1470 1.9643 1.9643 1.0413 1.0413 0.8691 0.8691 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21886.29577538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30740133 PAW double counting = 19148.25927738 -19003.94323330 entropy T*S EENTRO = 0.05337504 eigenvalues EBANDS = -2205.54688567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70070273 eV energy without entropy = -382.75407777 energy(sigma->0) = -382.71849441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1681610E-01 (-0.1146051E-01) number of electron 183.9999919 magnetization augmentation part 6.1496930 magnetization Broyden mixing: rms(total) = 0.11377E+00 rms(broyden)= 0.11342E+00 rms(prec ) = 0.12772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 2.3074 2.3074 1.1264 1.1264 0.8791 0.5881 0.5881 0.2654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21897.71330618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48947987 PAW double counting = 19137.25630004 -18992.90964940 entropy T*S EENTRO = 0.05520595 eigenvalues EBANDS = -2194.32705479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68388663 eV energy without entropy = -382.73909259 energy(sigma->0) = -382.70228862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2158165E-01 (-0.1465745E-01) number of electron 183.9999918 magnetization augmentation part 6.1535744 magnetization Broyden mixing: rms(total) = 0.35435E-01 rms(broyden)= 0.34887E-01 rms(prec ) = 0.45225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1469 2.5562 2.5562 1.1055 1.1055 0.7961 0.7961 0.5668 0.5668 0.2732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21910.61511982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68090739 PAW double counting = 19132.84800195 -18988.46646986 entropy T*S EENTRO = 0.05310765 eigenvalues EBANDS = -2181.62787018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.66230498 eV energy without entropy = -382.71541264 energy(sigma->0) = -382.68000754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5632675E-03 (-0.1170275E-02) number of electron 183.9999918 magnetization augmentation part 6.1518465 magnetization Broyden mixing: rms(total) = 0.19211E-01 rms(broyden)= 0.19185E-01 rms(prec ) = 0.28130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 2.7031 2.7031 1.1024 1.1024 0.9347 0.7458 0.7458 0.5777 0.5777 0.2715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21921.16821539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84033086 PAW double counting = 19126.10510336 -18981.70759819 entropy T*S EENTRO = 0.05029765 eigenvalues EBANDS = -2171.24679787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.66174172 eV energy without entropy = -382.71203936 energy(sigma->0) = -382.67850760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2998121E-02 (-0.6442676E-03) number of electron 183.9999918 magnetization augmentation part 6.1497928 magnetization Broyden mixing: rms(total) = 0.18674E-01 rms(broyden)= 0.18649E-01 rms(prec ) = 0.25203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 3.2285 2.5096 1.1692 1.1692 1.0150 0.9106 0.9106 0.5627 0.5627 0.5754 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21929.13293856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93836224 PAW double counting = 19117.83309940 -18973.42791650 entropy T*S EENTRO = 0.05077120 eigenvalues EBANDS = -2163.39125549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.66473984 eV energy without entropy = -382.71551104 energy(sigma->0) = -382.68166357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7214217E-02 (-0.2485432E-03) number of electron 183.9999918 magnetization augmentation part 6.1490757 magnetization Broyden mixing: rms(total) = 0.12150E-01 rms(broyden)= 0.12138E-01 rms(prec ) = 0.17093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 3.8320 2.4937 1.9895 1.2413 0.9880 0.9429 0.9429 0.7530 0.7530 0.5561 0.5561 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21937.94098502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.02182012 PAW double counting = 19108.77865459 -18964.36715648 entropy T*S EENTRO = 0.05109311 eigenvalues EBANDS = -2154.68051824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67195405 eV energy without entropy = -382.72304716 energy(sigma->0) = -382.68898509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1362548E-01 (-0.4478737E-03) number of electron 183.9999918 magnetization augmentation part 6.1483344 magnetization Broyden mixing: rms(total) = 0.73647E-02 rms(broyden)= 0.73457E-02 rms(prec ) = 0.98516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 4.6888 2.5107 2.2583 1.2262 1.0024 1.0024 1.0456 1.0456 0.6893 0.6893 0.5511 0.5511 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21948.51145098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08651785 PAW double counting = 19094.37979873 -18949.96503122 entropy T*S EENTRO = 0.05055438 eigenvalues EBANDS = -2144.19110616 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68557953 eV energy without entropy = -382.73613391 energy(sigma->0) = -382.70243099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7672385E-02 (-0.2382459E-03) number of electron 183.9999918 magnetization augmentation part 6.1485591 magnetization Broyden mixing: rms(total) = 0.93476E-02 rms(broyden)= 0.93343E-02 rms(prec ) = 0.10789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 5.0126 2.4228 2.4228 1.1548 1.1548 1.0962 1.0962 1.0124 0.7052 0.7052 0.6500 0.5467 0.5467 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21952.81133953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.10269948 PAW double counting = 19088.87239713 -18944.45504564 entropy T*S EENTRO = 0.05052825 eigenvalues EBANDS = -2139.91762947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.69325192 eV energy without entropy = -382.74378017 energy(sigma->0) = -382.71009467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4568553E-02 (-0.4485766E-04) number of electron 183.9999918 magnetization augmentation part 6.1484352 magnetization Broyden mixing: rms(total) = 0.48636E-02 rms(broyden)= 0.48529E-02 rms(prec ) = 0.58700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 5.8699 2.7448 2.3775 1.7843 1.2197 1.2197 0.9007 0.9007 0.8811 0.8811 0.7693 0.7693 0.5534 0.5534 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21954.17635893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.10713082 PAW double counting = 19093.60154196 -18949.18445634 entropy T*S EENTRO = 0.05062006 eigenvalues EBANDS = -2138.56143592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.69782047 eV energy without entropy = -382.74844053 energy(sigma->0) = -382.71469383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7760665E-02 (-0.4702287E-04) number of electron 183.9999918 magnetization augmentation part 6.1484269 magnetization Broyden mixing: rms(total) = 0.35691E-02 rms(broyden)= 0.35679E-02 rms(prec ) = 0.42077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 6.5704 3.0362 2.2858 2.2858 1.1690 1.1690 1.0193 1.0193 0.9208 0.8080 0.8080 0.7466 0.7466 0.5527 0.5527 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21955.99130430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.09888476 PAW double counting = 19099.55106555 -18955.13280776 entropy T*S EENTRO = 0.05064150 eigenvalues EBANDS = -2136.74719876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70558114 eV energy without entropy = -382.75622264 energy(sigma->0) = -382.72246164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3417018E-02 (-0.2255403E-04) number of electron 183.9999918 magnetization augmentation part 6.1485676 magnetization Broyden mixing: rms(total) = 0.48360E-02 rms(broyden)= 0.48202E-02 rms(prec ) = 0.54223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5343 7.0306 3.2848 2.3443 2.3443 1.3008 1.3008 1.0931 1.0931 0.9000 0.9000 0.8206 0.8206 0.7368 0.7368 0.5518 0.5518 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21956.61736837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.09599263 PAW double counting = 19102.22541169 -18957.80686713 entropy T*S EENTRO = 0.05093726 eigenvalues EBANDS = -2136.12224210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70899815 eV energy without entropy = -382.75993541 energy(sigma->0) = -382.72597724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2463875E-02 (-0.1300589E-04) number of electron 183.9999918 magnetization augmentation part 6.1483792 magnetization Broyden mixing: rms(total) = 0.21266E-02 rms(broyden)= 0.21233E-02 rms(prec ) = 0.24246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 7.3648 3.5933 2.2932 2.2932 1.9376 1.2527 1.0242 1.0242 0.9464 0.9464 0.8707 0.8707 0.7393 0.7393 0.5518 0.5518 0.2725 0.7129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21956.86731484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.09111109 PAW double counting = 19102.63739464 -18958.21898262 entropy T*S EENTRO = 0.05078637 eigenvalues EBANDS = -2135.86959454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71146203 eV energy without entropy = -382.76224840 energy(sigma->0) = -382.72839082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1243079E-02 (-0.7535753E-05) number of electron 183.9999918 magnetization augmentation part 6.1482218 magnetization Broyden mixing: rms(total) = 0.13458E-02 rms(broyden)= 0.13368E-02 rms(prec ) = 0.15483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 7.5114 3.8024 2.2819 2.2819 1.9410 1.2869 1.0772 1.0772 0.9408 0.9408 0.9587 0.9587 0.8036 0.8036 0.7279 0.7279 0.5518 0.5518 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21957.02121785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08969520 PAW double counting = 19103.05396599 -18958.63582711 entropy T*S EENTRO = 0.05073713 eigenvalues EBANDS = -2135.71519634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71270511 eV energy without entropy = -382.76344224 energy(sigma->0) = -382.72961749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6676255E-03 (-0.3036895E-05) number of electron 183.9999918 magnetization augmentation part 6.1482499 magnetization Broyden mixing: rms(total) = 0.13300E-02 rms(broyden)= 0.13278E-02 rms(prec ) = 0.14869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5978 7.7655 4.3103 2.5211 2.5211 1.8803 1.5597 1.0900 1.0900 1.1004 1.1004 1.0066 0.2725 0.8552 0.8552 0.7297 0.7297 0.5518 0.5518 0.7322 0.7322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21957.06337503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08806417 PAW double counting = 19103.18468090 -18958.76660339 entropy T*S EENTRO = 0.05077458 eigenvalues EBANDS = -2135.67205184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71337273 eV energy without entropy = -382.76414732 energy(sigma->0) = -382.73029760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6141265E-03 (-0.2673305E-05) number of electron 183.9999918 magnetization augmentation part 6.1483385 magnetization Broyden mixing: rms(total) = 0.13238E-02 rms(broyden)= 0.13203E-02 rms(prec ) = 0.14452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5756 7.8731 4.3454 2.5417 2.5417 2.1956 1.4809 1.0112 1.0112 1.0961 1.0961 1.0515 0.2725 0.8189 0.8040 0.8040 0.5518 0.5518 0.7439 0.7439 0.7765 0.7765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21957.11434744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08658790 PAW double counting = 19102.78632192 -18958.36823720 entropy T*S EENTRO = 0.05086071 eigenvalues EBANDS = -2135.62031061 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71398686 eV energy without entropy = -382.76484757 energy(sigma->0) = -382.73094043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1352389E-03 (-0.3866237E-06) number of electron 183.9999918 magnetization augmentation part 6.1483082 magnetization Broyden mixing: rms(total) = 0.88276E-03 rms(broyden)= 0.88166E-03 rms(prec ) = 0.97087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6553 8.3300 5.0459 2.6828 2.6828 2.1780 1.7395 1.1361 1.1361 1.1247 1.1247 1.0782 1.0782 0.9157 0.9157 0.2725 0.7351 0.7351 0.5518 0.5518 0.8313 0.8313 0.7403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21957.14312079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08697847 PAW double counting = 19102.53484060 -18958.11685762 entropy T*S EENTRO = 0.05080004 eigenvalues EBANDS = -2135.59190067 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71412210 eV energy without entropy = -382.76492214 energy(sigma->0) = -382.73105545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2559590E-03 (-0.1407599E-05) number of electron 183.9999918 magnetization augmentation part 6.1482563 magnetization Broyden mixing: rms(total) = 0.41633E-03 rms(broyden)= 0.41465E-03 rms(prec ) = 0.45331E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 8.4372 5.3530 2.8648 2.6053 2.1743 2.1743 1.0748 1.0748 1.1777 1.1777 0.2725 0.9927 0.9927 0.9066 0.9066 0.7340 0.7340 0.5518 0.5518 0.8924 0.7807 0.7807 0.6846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21957.18680948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08710827 PAW double counting = 19102.29236166 -18957.87442896 entropy T*S EENTRO = 0.05078838 eigenvalues EBANDS = -2135.54853580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71437806 eV energy without entropy = -382.76516644 energy(sigma->0) = -382.73130752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5712287E-04 (-0.2785204E-06) number of electron 183.9999918 magnetization augmentation part 6.1482564 magnetization Broyden mixing: rms(total) = 0.27877E-03 rms(broyden)= 0.27820E-03 rms(prec ) = 0.30410E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6224 8.4523 5.4726 2.9173 2.4643 2.1970 2.1970 0.9761 0.9761 1.2309 0.2725 1.1155 1.1155 0.9598 0.9598 0.5518 0.5518 0.8371 0.8371 0.7346 0.7346 0.9740 0.7950 0.8078 0.8078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21957.19813193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08710486 PAW double counting = 19102.31940563 -18957.90139727 entropy T*S EENTRO = 0.05079420 eigenvalues EBANDS = -2135.53734855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71443518 eV energy without entropy = -382.76522938 energy(sigma->0) = -382.73136658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1745431E-04 (-0.9275301E-07) number of electron 183.9999918 magnetization augmentation part 6.1482553 magnetization Broyden mixing: rms(total) = 0.20979E-03 rms(broyden)= 0.20961E-03 rms(prec ) = 0.23558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6444 8.4769 5.5077 2.9303 2.5132 2.2588 2.2588 1.5908 1.1850 1.1850 1.0853 1.0853 1.1503 1.1503 0.2725 0.5518 0.5518 0.8495 0.8495 0.7342 0.7342 0.9103 0.9103 0.8125 0.8125 0.7429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21957.19884165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08712489 PAW double counting = 19102.40462457 -18957.98661605 entropy T*S EENTRO = 0.05078584 eigenvalues EBANDS = -2135.53666811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71445264 eV energy without entropy = -382.76523847 energy(sigma->0) = -382.73138125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5555771E-04 (-0.1909009E-06) number of electron 183.9999918 magnetization augmentation part 6.1482727 magnetization Broyden mixing: rms(total) = 0.15616E-03 rms(broyden)= 0.15604E-03 rms(prec ) = 0.17229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6725 8.5787 5.9671 3.0562 2.5911 2.5911 2.3662 1.9933 1.1330 1.1330 1.0319 1.0319 1.1032 1.1032 1.0356 1.0356 0.2725 0.8661 0.8661 0.5518 0.5518 0.7346 0.7346 0.8239 0.8239 0.7539 0.7539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21957.20321534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08699149 PAW double counting = 19102.35333786 -18957.93526604 entropy T*S EENTRO = 0.05077789 eigenvalues EBANDS = -2135.53227193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71450819 eV energy without entropy = -382.76528608 energy(sigma->0) = -382.73143416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2329271E-04 (-0.9616896E-07) number of electron 183.9999918 magnetization augmentation part 6.1482824 magnetization Broyden mixing: rms(total) = 0.17830E-03 rms(broyden)= 0.17827E-03 rms(prec ) = 0.18812E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6618 8.5857 6.0811 3.1898 2.6395 2.6395 2.4763 1.8280 1.1812 1.1812 1.0661 1.0661 1.1649 1.1649 1.0691 1.0691 0.2725 0.8873 0.8873 0.5518 0.5518 0.7343 0.7343 0.8386 0.8386 0.7224 0.7233 0.7233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21957.20703770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08693725 PAW double counting = 19102.38230028 -18957.96421282 entropy T*S EENTRO = 0.05078166 eigenvalues EBANDS = -2135.52843804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71453149 eV energy without entropy = -382.76531315 energy(sigma->0) = -382.73145871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6487433E-05 (-0.2967732E-07) number of electron 183.9999918 magnetization augmentation part 6.1482824 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15602.22343228 -Hartree energ DENC = -21957.20948316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.08697098 PAW double counting = 19102.39662410 -18957.97853133 entropy T*S EENTRO = 0.05078439 eigenvalues EBANDS = -2135.52604082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71453797 eV energy without entropy = -382.76532236 energy(sigma->0) = -382.73146610 -------------------------------------------------------------------------------------------------------- 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 -57.5430 2 -57.3824 3 -57.9384 4 -57.6392 5 -57.5031 6 -58.0523 7 -93.0161 8 -93.4877 9 -92.9880 10 -92.7522 11 -92.7115 12 -93.2034 13 -93.6181 14 -93.1588 15 -92.7997 16 -92.7540 17 -79.3205 18 -79.6403 19 -80.3982 20 -80.2150 21 -79.7344 22 -79.9165 23 -80.5477 24 -80.3135 25 -71.9565 26 -72.1467 27 -72.1777 28 -71.9175 29 -72.1319 30 -72.2732 31 -41.6595 32 -41.5657 33 -43.3682 34 -41.1780 35 -41.1355 36 -41.2387 37 -41.7365 38 -41.7717 39 -41.7049 40 -44.7237 41 -44.6634 42 -39.6725 43 -39.6861 44 -39.8990 45 -39.7897 46 -39.6626 47 -39.7708 48 -42.8639 49 -42.8855 50 -42.9339 51 -42.9367 52 -41.8350 53 -41.7887 54 -43.7039 55 -41.5721 56 -41.7329 57 -41.7328 58 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-5.8187 2.00002 89 -5.3746 2.06679 90 -5.3495 2.04847 91 -5.3192 1.99919 92 -5.2820 1.88552 93 -0.8440 -0.00000 94 -0.7380 -0.00000 95 -0.4175 -0.00000 96 -0.2617 -0.00000 97 -0.1798 -0.00000 98 -0.1137 -0.00000 99 -0.0199 -0.00000 100 0.0233 -0.00000 101 0.1749 0.00000 102 0.2338 0.00000 103 0.2699 0.00000 104 0.3465 0.00000 105 0.3808 0.00000 106 0.4258 0.00000 107 0.5197 0.00000 108 0.5722 0.00000 109 0.5984 0.00000 110 0.6217 0.00000 111 0.6743 0.00000 112 0.6830 0.00000 113 0.7103 0.00000 114 0.7296 0.00000 115 0.7696 0.00000 116 0.8033 0.00000 117 0.8074 0.00000 118 0.8430 0.00000 119 0.8549 0.00000 120 0.8920 0.00000 121 0.9065 0.00000 122 0.9443 0.00000 123 0.9844 0.00000 124 1.0593 0.00000 125 1.0739 0.00000 126 1.0858 0.00000 127 1.1220 0.00000 128 1.1387 0.00000 129 1.1735 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.009 -0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.646 0.003 0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.632 total augmentation occupancy for first ion, spin component: 1 7.238 -3.065 0.100 0.203 -0.037 0.015 0.032 -0.006 -3.065 1.325 -0.075 -0.160 0.036 -0.008 -0.018 0.004 0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4777.51715 4843.53444 5981.15911 738.30221 -485.32011 1168.45888 Hartree 6716.67397 6975.44995 8265.09813 646.72335 -411.57844 1127.21635 E(xc) -724.43269 -724.98442 -724.79609 0.25545 -0.31049 0.06702 Local -13481.76411-13808.57940-16218.02342 -1379.91456 874.92510 -2298.87216 n-local -65.64948 -62.28014 -63.48602 -1.28461 -0.26619 -2.48718 augment 10.79866 10.11299 10.00861 -0.27338 1.43742 0.02418 Kinetic 2750.76984 2744.24494 2728.92110 -2.06337 21.98379 7.80635 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.3239098 -9.7388879 -8.3558340 1.7450988 0.8710777 2.2134516 in kB -0.5917214 -1.7337139 -1.4875031 0.3106620 0.1550690 0.3940380 external PRESSURE = -1.2709795 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.295E+02 0.103E+03 -.118E+01 0.137E+01 0.330E+01 -.397E-05 -.223E-04 0.134E-03 0.654E+02 0.184E+03 0.286E+02 -.651E+02 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-.315E+02 -.571E+02 -.572E+02 0.328E+02 0.640E+02 0.588E+02 -.129E+01 -.685E+01 -.169E+01 -.625E-04 -.204E-03 -.402E-04 -.784E+02 0.583E+02 -.461E+02 0.841E+02 -.624E+02 0.476E+02 -.566E+01 0.415E+01 -.150E+01 -.188E-03 0.143E-03 -.575E-04 -.720E+02 0.126E+02 0.656E+02 0.772E+02 -.111E+02 -.704E+02 -.515E+01 -.154E+01 0.478E+01 0.304E-03 0.145E-03 -.221E-03 -.367E+02 0.845E+02 -.325E+02 0.386E+02 -.900E+02 0.369E+02 -.195E+01 0.539E+01 -.432E+01 0.117E-03 -.234E-03 0.287E-03 ----------------------------------------------------------------------------------------------- 0.344E+02 -.549E+02 -.324E+02 -.291E-12 0.213E-12 -.590E-12 -.344E+02 0.549E+02 0.324E+02 -.298E-03 -.196E-03 0.230E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.70869 10.50627 5.09793 0.002112 0.000034 -0.001481 8.26831 7.90293 4.36550 -0.000923 0.000748 0.001586 4.36188 9.08152 3.61683 0.001273 0.000786 -0.001670 19.11940 12.81759 7.09006 0.365023 0.158602 0.017402 16.34884 11.71296 7.22086 0.001449 -0.367899 0.221762 17.59887 15.55193 7.08978 0.009479 -0.019416 -0.003337 8.32792 9.76729 4.47152 -0.008862 0.000087 -0.003008 5.30829 10.67589 3.88314 0.007669 -0.003380 0.003025 11.07107 10.75105 5.60899 -0.091616 0.062791 -0.015968 13.68425 9.41788 5.58054 0.132163 0.596913 -0.145300 11.49814 8.40636 7.48187 -0.103863 -0.113976 0.126396 17.97483 11.54899 6.38689 0.143618 0.092917 0.269696 19.02822 14.54280 6.41899 0.043082 0.110964 -0.043106 18.82158 8.47955 6.31910 0.026731 -0.127282 -0.010218 16.87699 6.45032 5.26370 -0.011255 0.032712 0.002764 16.72150 7.36980 8.18813 0.087236 -0.014663 0.097134 8.70484 10.42844 3.00369 -0.006405 -0.012654 -0.007670 9.52500 10.17418 5.53605 -0.046990 0.018588 0.000522 6.04333 11.19436 2.46964 -0.001730 0.011660 0.000882 4.24750 11.89782 4.28703 -0.002967 -0.001397 0.003655 17.82819 11.70140 4.74305 -0.042732 0.038768 0.115827 18.50407 10.03631 6.73438 0.129707 -0.011058 -0.011290 18.89759 14.32657 4.76119 0.012226 -0.017084 0.004814 20.45385 15.37187 6.65389 0.019458 0.030351 -0.016856 12.09553 9.48622 6.24610 -0.159493 -0.085700 -0.103818 10.62820 9.16533 8.75869 -0.023069 -0.000143 0.038496 14.18362 11.09580 5.54601 -0.547110 -0.387146 0.210538 17.46243 7.43754 6.59287 -0.012208 0.004151 -0.038596 17.78161 7.74561 9.49037 0.015721 0.003508 -0.000091 17.92578 5.19873 4.70320 -0.003469 -0.008894 -0.010467 6.36088 9.93383 5.97525 -0.000501 0.001855 -0.003111 6.94436 11.52276 5.46080 0.000257 0.000403 -0.004333 7.93892 10.83048 2.54266 -0.001680 0.000469 -0.003794 8.11362 7.44323 5.35313 -0.002166 -0.004243 0.003325 9.21984 7.52217 3.96416 -0.000611 -0.003061 0.001027 7.46496 7.56068 3.69520 0.001625 0.004333 0.001571 3.56636 9.20541 2.86607 -0.000387 0.001420 -0.000519 3.89609 8.72669 4.54984 -0.001173 0.004039 -0.002103 5.03429 8.28552 3.26279 -0.003393 -0.003274 -0.000898 5.48820 11.65471 1.82073 -0.005368 0.003950 -0.000485 3.39624 11.65108 4.67851 -0.004544 -0.009930 0.005856 11.55917 11.14927 4.26341 -0.036743 -0.022580 -0.035327 11.03759 11.92595 6.52721 0.014767 0.003622 0.010318 14.46216 8.43277 6.40096 -0.012602 0.124936 -0.101010 13.81023 9.09238 4.15135 -0.122919 -0.394181 -0.366912 10.55699 7.42392 6.87591 -0.025159 -0.046048 0.013134 12.68642 7.72287 8.06688 0.001596 -0.000404 -0.009552 9.67959 9.49323 8.59542 -0.020097 0.001005 -0.003196 11.10749 9.77168 9.41953 0.005970 0.012082 0.018757 15.01977 11.33756 5.02928 0.177740 0.012555 -0.640689 14.33098 11.51646 6.46271 -0.593612 0.070141 -0.086559 18.97168 12.83911 8.18300 0.033672 -0.021368 -0.022622 20.13185 12.43939 6.90516 0.361668 0.093877 0.031579 18.20773 12.54213 4.40464 -0.067687 -0.011401 -0.009550 16.24441 11.47086 8.28026 0.451461 0.324321 0.365265 15.84044 10.87201 6.75772 -0.159863 -0.235086 -0.034763 15.81124 12.63184 6.96796 0.006059 0.148877 0.099707 17.57595 16.56108 6.64880 0.010788 -0.021852 0.001825 17.66011 15.66264 8.18398 0.002590 0.000853 -0.002068 16.63635 15.06955 6.86230 -0.002117 0.003925 0.001117 19.13744 15.07562 4.19275 -0.004209 -0.006414 -0.004349 20.46475 16.07185 7.32344 0.001705 0.023292 0.008821 19.16739 8.38013 4.86750 -0.000222 0.004995 0.004102 19.99700 8.07432 7.14135 0.014580 0.002312 0.003792 15.62229 5.81269 5.75626 0.008489 -0.002692 -0.000509 16.62973 7.31056 4.07100 0.001706 -0.008527 0.013480 15.61189 8.35853 8.29307 0.020768 0.007887 0.063141 16.20471 5.98208 8.36503 -0.003066 -0.006598 -0.008822 17.97470 8.71813 9.71807 -0.002785 -0.031749 -0.005342 18.59088 7.16353 9.69153 0.008251 0.006624 0.009357 18.66394 5.42060 4.03985 0.008466 -0.001291 -0.012039 18.21141 4.44343 5.32165 0.004495 -0.019960 0.000756 ----------------------------------------------------------------------------------- total drift: -0.007955 -0.024762 -0.029923 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.7145379739 eV energy without entropy= -382.7653223636 energy(sigma->0) = -382.73146610 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.674 1.510 0.014 2.197 5 0.678 1.537 0.018 2.234 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.679 0.961 0.266 1.906 10 0.683 0.995 0.238 1.916 11 0.680 0.987 0.240 1.906 12 0.668 0.983 0.352 2.003 13 0.672 0.960 0.319 1.952 14 0.674 0.967 0.276 1.917 15 0.679 0.980 0.236 1.896 16 0.680 0.981 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.946 0.010 4.200 22 1.234 2.982 0.005 4.221 23 1.241 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.207 0.006 3.187 26 0.963 2.238 0.014 3.215 27 0.980 2.216 0.016 3.212 28 0.974 2.196 0.006 3.176 29 0.961 2.240 0.014 3.216 30 0.964 2.235 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.154 0.001 0.000 0.155 46 0.152 0.001 0.000 0.153 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 0.163 0.004 0.000 0.168 51 0.163 0.004 0.000 0.167 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.162 54 0.147 0.006 0.000 0.154 55 0.162 0.002 0.000 0.165 56 0.165 0.003 0.000 0.168 57 0.164 0.002 0.000 0.166 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 0.152 64 0.153 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 0.153 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 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.15 55.87 3.06 92.08 total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 728.024 User time (sec): 658.609 System time (sec): 69.415 Elapsed time (sec): 729.741 Maximum memory used (kb): 1305268. Average memory used (kb): N/A Minor page faults: 397241 Major page faults: 0 Voluntary context switches: 12127