vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:30:28 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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.551 0.581 0.492- 55 1.09 56 1.10 57 1.11 12 1.86 6 0.597 0.776 0.490- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.241- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.73 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.67 20 0.131 0.597 0.268- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 12 1.65 14 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.343 0.460 0.566- 49 1.02 48 1.02 11 1.72 27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.72 28 0.593 0.370 0.457- 14 1.73 16 1.76 15 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.73 30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.544 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.294- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.359 0.491 0.610- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.475 0.577 0.423- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.564- 5 1.09 56 0.529 0.544 0.460- 5 1.10 57 0.536 0.631 0.481- 5 1.11 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.751 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.494- 14 1.49 65 0.532 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212853830 0.527288350 0.322436040 0.264818580 0.397127940 0.273561630 0.134626970 0.456059470 0.223690180 0.647350670 0.638518470 0.490191220 0.551131840 0.580841690 0.492166910 0.597406620 0.775649820 0.490119410 0.266782050 0.490306000 0.280609840 0.166168330 0.535780190 0.241422840 0.358245980 0.539494540 0.356679970 0.447192240 0.474997920 0.357107230 0.372579850 0.422425130 0.481186400 0.607938470 0.574723780 0.442607800 0.644999180 0.725213730 0.445447690 0.638112230 0.422029910 0.438693550 0.573301630 0.320568640 0.368358430 0.568065740 0.366582950 0.563035030 0.279403050 0.523438230 0.182839080 0.306774280 0.510591130 0.351583450 0.190641570 0.561613920 0.147157990 0.130816800 0.596886520 0.268333530 0.605471390 0.582968730 0.332687180 0.627521190 0.500022470 0.466611160 0.640638250 0.714412210 0.334908660 0.692592730 0.766530830 0.461061830 0.393021080 0.476590110 0.398278250 0.343497810 0.460202710 0.566491750 0.468795400 0.554620790 0.362817490 0.592855010 0.369949820 0.457001630 0.603406890 0.385359240 0.650324930 0.608267370 0.257990270 0.331035510 0.201254070 0.498673850 0.380894550 0.220697000 0.578107370 0.346602000 0.253864810 0.543503210 0.152074250 0.259676040 0.374147710 0.339419710 0.296552080 0.378095920 0.246807500 0.238056420 0.380012820 0.228887730 0.108111000 0.462244930 0.173630330 0.119093280 0.438304800 0.285870730 0.157039200 0.416257630 0.200058410 0.172176200 0.584697530 0.103937990 0.102444750 0.584563940 0.294415180 0.374636490 0.559468360 0.266798460 0.357119820 0.598326650 0.417696580 0.471469430 0.422706670 0.410029500 0.449559420 0.457674840 0.260668390 0.341135720 0.373226510 0.440814050 0.412087130 0.388139780 0.520369590 0.311880130 0.476680950 0.555557260 0.359493180 0.490576020 0.610479380 0.492243500 0.569697740 0.317682620 0.474781120 0.576964290 0.422730670 0.643202110 0.640070770 0.563325180 0.681400860 0.619761730 0.477804760 0.617881620 0.625365750 0.310864520 0.551009360 0.570964240 0.563803430 0.529402890 0.543824270 0.460237680 0.536398730 0.630825820 0.480640080 0.596639650 0.826061130 0.460729950 0.599452720 0.781154950 0.563070330 0.565324260 0.751477540 0.474923410 0.648703330 0.751821950 0.296970580 0.692943630 0.801577170 0.505678930 0.649703490 0.417033760 0.341977310 0.677347110 0.401714990 0.493539210 0.531503620 0.288682840 0.401196010 0.565098610 0.363548120 0.288742440 0.530977740 0.415968310 0.569612370 0.550955530 0.297150190 0.575075790 0.609939300 0.433941740 0.665255670 0.630393690 0.356226710 0.663426880 0.632913830 0.269047970 0.286797540 0.617837970 0.220225930 0.372264590 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) 0.21285383 0.52728835 0.32243604 0.26481858 0.39712794 0.27356163 0.13462697 0.45605947 0.22369018 0.64735067 0.63851847 0.49019122 0.55113184 0.58084169 0.49216691 0.59740662 0.77564982 0.49011941 0.26678205 0.49030600 0.28060984 0.16616833 0.53578019 0.24142284 0.35824598 0.53949454 0.35667997 0.44719224 0.47499792 0.35710723 0.37257985 0.42242513 0.48118640 0.60793847 0.57472378 0.44260780 0.64499918 0.72521373 0.44544769 0.63811223 0.42202991 0.43869355 0.57330163 0.32056864 0.36835843 0.56806574 0.36658295 0.56303503 0.27940305 0.52343823 0.18283908 0.30677428 0.51059113 0.35158345 0.19064157 0.56161392 0.14715799 0.13081680 0.59688652 0.26833353 0.60547139 0.58296873 0.33268718 0.62752119 0.50002247 0.46661116 0.64063825 0.71441221 0.33490866 0.69259273 0.76653083 0.46106183 0.39302108 0.47659011 0.39827825 0.34349781 0.46020271 0.56649175 0.46879540 0.55462079 0.36281749 0.59285501 0.36994982 0.45700163 0.60340689 0.38535924 0.65032493 0.60826737 0.25799027 0.33103551 0.20125407 0.49867385 0.38089455 0.22069700 0.57810737 0.34660200 0.25386481 0.54350321 0.15207425 0.25967604 0.37414771 0.33941971 0.29655208 0.37809592 0.24680750 0.23805642 0.38001282 0.22888773 0.10811100 0.46224493 0.17363033 0.11909328 0.43830480 0.28587073 0.15703920 0.41625763 0.20005841 0.17217620 0.58469753 0.10393799 0.10244475 0.58456394 0.29441518 0.37463649 0.55946836 0.26679846 0.35711982 0.59832665 0.41769658 0.47146943 0.42270667 0.41002950 0.44955942 0.45767484 0.26066839 0.34113572 0.37322651 0.44081405 0.41208713 0.38813978 0.52036959 0.31188013 0.47668095 0.55555726 0.35949318 0.49057602 0.61047938 0.49224350 0.56969774 0.31768262 0.47478112 0.57696429 0.42273067 0.64320211 0.64007077 0.56332518 0.68140086 0.61976173 0.47780476 0.61788162 0.62536575 0.31086452 0.55100936 0.57096424 0.56380343 0.52940289 0.54382427 0.46023768 0.53639873 0.63082582 0.48064008 0.59663965 0.82606113 0.46072995 0.59945272 0.78115495 0.56307033 0.56532426 0.75147754 0.47492341 0.64870333 0.75182195 0.29697058 0.69294363 0.80157717 0.50567893 0.64970349 0.41703376 0.34197731 0.67734711 0.40171499 0.49353921 0.53150362 0.28868284 0.40119601 0.56509861 0.36354812 0.28874244 0.53097774 0.41596831 0.56961237 0.55095553 0.29715019 0.57507579 0.60993930 0.43394174 0.66525567 0.63039369 0.35622671 0.66342688 0.63291383 0.26904797 0.28679754 0.61783797 0.22022593 0.37226459 position of ions in cartesian coordinates (Angst): 6.38561490 10.54576700 4.83654060 7.94455740 7.94255880 4.10342445 4.03880910 9.12118940 3.35535270 19.42052010 12.77036940 7.35286830 16.53395520 11.61683380 7.38250365 17.92219860 15.51299640 7.35179115 8.00346150 9.80612000 4.20914760 4.98504990 10.71560380 3.62134260 10.74737940 10.78989080 5.35019955 13.41576720 9.49995840 5.35660845 11.17739550 8.44850260 7.21779600 18.23815410 11.49447560 6.63911700 19.34997540 14.50427460 6.68171535 19.14336690 8.44059820 6.58040325 17.19904890 6.41137280 5.52537645 17.04197220 7.33165900 8.44552545 8.38209150 10.46876460 2.74258620 9.20322840 10.21182260 5.27375175 5.71924710 11.23227840 2.20736985 3.92450400 11.93773040 4.02500295 18.16414170 11.65937460 4.99030770 18.82563570 10.00044940 6.99916740 19.21914750 14.28824420 5.02362990 20.77778190 15.33061660 6.91592745 11.79063240 9.53180220 5.97417375 10.30493430 9.20405420 8.49737625 14.06386200 11.09241580 5.44226235 17.78565030 7.39899640 6.85502445 18.10220670 7.70718480 9.75487395 18.24802110 5.15980540 4.96553265 6.03762210 9.97347700 5.71341825 6.62091000 11.56214740 5.19903000 7.61594430 10.87006420 2.28111375 7.79028120 7.48295420 5.09129565 8.89656240 7.56191840 3.70211250 7.14169260 7.60025640 3.43331595 3.24333000 9.24489860 2.60445495 3.57279840 8.76609600 4.28806095 4.71117600 8.32515260 3.00087615 5.16528600 11.69395060 1.55906985 3.07334250 11.69127880 4.41622770 11.23909470 11.18936720 4.00197690 10.71359460 11.96653300 6.26544870 14.14408290 8.45413340 6.15044250 13.48678260 9.15349680 3.91002585 10.23407160 7.46453020 6.61221075 12.36261390 7.76279560 7.80554385 9.35640390 9.53361900 8.33335890 10.78479540 9.81152040 9.15719070 14.76730500 11.39395480 4.76523930 14.24343360 11.53928580 6.34096005 19.29606330 12.80141540 8.44987770 20.44202580 12.39523460 7.16707140 18.53644860 12.50731500 4.66296780 16.53028080 11.41928480 8.45705145 15.88208670 10.87648540 6.90356520 16.09196190 12.61651640 7.20960120 17.89918950 16.52122260 6.91094925 17.98358160 15.62309900 8.44605495 16.95972780 15.02955080 7.12385115 19.46109990 15.03643900 4.45455870 20.78830890 16.03154340 7.58518395 19.49110470 8.34067520 5.12965965 20.32041330 8.03429980 7.40308815 15.94510860 5.77365680 6.01794015 16.95295830 7.27096240 4.33113660 15.92933220 8.31936620 8.54418555 16.52866590 5.94300380 8.62613685 18.29817900 8.67883480 9.97883505 18.91181070 7.12453420 9.95140320 18.98741490 5.38095940 4.30196310 18.53513910 4.40451860 5.58396885 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2389 Maximum index for augmentation-charges 1418 (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) : 0.1450440E+04 (-0.4421025E+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 = 14626.82962783 -Hartree energ DENC = -20143.93627391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09315831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01125158 eigenvalues EBANDS = -1102.40785194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.43986405 eV energy without entropy = 1450.42861246 energy(sigma->0) = 1450.43611352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217716E+04 (-0.1142920E+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 = 14626.82962783 -Hartree energ DENC = -20143.93627391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09315831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06059633 eigenvalues EBANDS = -2320.17276291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.72429783 eV energy without entropy = 232.66370150 energy(sigma->0) = 232.70409905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5975010E+03 (-0.5942168E+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 = 14626.82962783 -Hartree energ DENC = -20143.93627391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09315831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02218513 eigenvalues EBANDS = -2917.63536252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.77671298 eV energy without entropy = -364.79889811 energy(sigma->0) = -364.78410802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6848180E+02 (-0.6824739E+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 = 14626.82962783 -Hartree energ DENC = -20143.93627391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09315831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03956546 eigenvalues EBANDS = -2986.13454611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25851625 eV energy without entropy = -433.29808171 energy(sigma->0) = -433.27170473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1506663E+01 (-0.1503887E+01) number of electron 184.0000115 magnetization augmentation part 8.2871280 magnetization Broyden mixing: rms(total) = 0.42632E+01 rms(broyden)= 0.42608E+01 rms(prec ) = 0.44230E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20143.93627391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.09315831 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03983820 eigenvalues EBANDS = -2987.64148230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.76517970 eV energy without entropy = -434.80501790 energy(sigma->0) = -434.77845910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583903E+02 (-0.1480255E+02) number of electron 184.0000095 magnetization augmentation part 6.3905878 magnetization Broyden mixing: rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01 rms(prec ) = 0.21195E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20572.23913027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.35651046 PAW double counting = 10127.93076623 -9982.44105207 entropy T*S EENTRO = 0.05221425 eigenvalues EBANDS = -2533.65679099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.92614897 eV energy without entropy = -388.97836322 energy(sigma->0) = -388.94355372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3431799E+01 (-0.1347059E+01) number of electron 184.0000095 magnetization augmentation part 6.1006759 magnetization Broyden mixing: rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01 rms(prec ) = 0.10664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 1.2863 1.2863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20714.88805872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52029145 PAW double counting = 15025.73485768 -14880.96370542 entropy T*S EENTRO = 0.03544524 eigenvalues EBANDS = -2395.00451325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.49434960 eV energy without entropy = -385.52979484 energy(sigma->0) = -385.50616468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1454838E+01 (-0.2408133E+00) number of electron 184.0000097 magnetization augmentation part 6.1956606 magnetization Broyden mixing: rms(total) = 0.43717E+00 rms(broyden)= 0.43709E+00 rms(prec ) = 0.45651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 2.2527 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20788.63160942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.49954965 PAW double counting = 17251.71842292 -17107.16228603 entropy T*S EENTRO = 0.04255218 eigenvalues EBANDS = -2323.57747441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.03951169 eV energy without entropy = -384.08206387 energy(sigma->0) = -384.05369575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5324232E+00 (-0.1616537E+00) number of electron 184.0000097 magnetization augmentation part 6.1690135 magnetization Broyden mixing: rms(total) = 0.13779E+00 rms(broyden)= 0.13763E+00 rms(prec ) = 0.15638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 2.2824 1.1116 0.9267 0.9267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20870.12533576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.60800165 PAW double counting = 18924.05506384 -18779.80325687 entropy T*S EENTRO = 0.02723729 eigenvalues EBANDS = -2245.34013212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50708854 eV energy without entropy = -383.53432583 energy(sigma->0) = -383.51616764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9316255E-01 (-0.1752457E-01) number of electron 184.0000096 magnetization augmentation part 6.1608323 magnetization Broyden mixing: rms(total) = 0.97825E-01 rms(broyden)= 0.97728E-01 rms(prec ) = 0.11454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2520 2.3040 1.1369 1.0071 0.9059 0.9059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20887.99926417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.08595622 PAW double counting = 19003.26700455 -18858.98942381 entropy T*S EENTRO = 0.04986052 eigenvalues EBANDS = -2227.89939272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41392599 eV energy without entropy = -383.46378651 energy(sigma->0) = -383.43054616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2583523E-01 (-0.1165416E-01) number of electron 184.0000096 magnetization augmentation part 6.1567074 magnetization Broyden mixing: rms(total) = 0.73849E-01 rms(broyden)= 0.73675E-01 rms(prec ) = 0.89725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 2.2253 1.4812 1.0304 1.0304 0.6984 0.6984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20900.58588512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35373093 PAW double counting = 19034.08100781 -18889.76933055 entropy T*S EENTRO = 0.04829548 eigenvalues EBANDS = -2215.58724272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38809075 eV energy without entropy = -383.43638623 energy(sigma->0) = -383.40418925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2234502E-01 (-0.3030942E-02) number of electron 184.0000096 magnetization augmentation part 6.1571454 magnetization Broyden mixing: rms(total) = 0.64767E-01 rms(broyden)= 0.64674E-01 rms(prec ) = 0.78225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 2.1496 1.7428 1.0509 1.0509 0.7616 0.7616 0.4491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20913.65863899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56297124 PAW double counting = 19018.08316744 -18873.72673027 entropy T*S EENTRO = 0.05313129 eigenvalues EBANDS = -2202.75097987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36574573 eV energy without entropy = -383.41887703 energy(sigma->0) = -383.38345616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.7809432E-02 (-0.7280792E-02) number of electron 184.0000096 magnetization augmentation part 6.1525035 magnetization Broyden mixing: rms(total) = 0.55342E-01 rms(broyden)= 0.55122E-01 rms(prec ) = 0.67829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1926 2.2882 2.2882 1.1415 1.1415 0.9312 0.6006 0.6006 0.5494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20922.48034423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72091068 PAW double counting = 19010.48562337 -18866.11009141 entropy T*S EENTRO = 0.05072068 eigenvalues EBANDS = -2194.09608882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35793630 eV energy without entropy = -383.40865698 energy(sigma->0) = -383.37484319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1363210E-01 (-0.1917237E-02) number of electron 184.0000096 magnetization augmentation part 6.1521677 magnetization Broyden mixing: rms(total) = 0.24066E-01 rms(broyden)= 0.23904E-01 rms(prec ) = 0.34775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2358 2.8137 2.6510 1.0821 1.0821 0.8611 0.7641 0.7641 0.5518 0.5518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20940.57020714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99500163 PAW double counting = 18993.16585530 -18848.74601836 entropy T*S EENTRO = 0.05011709 eigenvalues EBANDS = -2176.31038613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34430420 eV energy without entropy = -383.39442129 energy(sigma->0) = -383.36100990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6237511E-03 (-0.1577331E-02) number of electron 184.0000096 magnetization augmentation part 6.1512733 magnetization Broyden mixing: rms(total) = 0.34199E-01 rms(broyden)= 0.34128E-01 rms(prec ) = 0.40673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 3.0576 2.5352 1.0915 1.0915 1.0192 0.6962 0.6962 0.5988 0.4522 0.4522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20955.44640613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20212620 PAW double counting = 18973.21438587 -18828.76796838 entropy T*S EENTRO = 0.05131431 eigenvalues EBANDS = -2161.66971324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34492795 eV energy without entropy = -383.39624226 energy(sigma->0) = -383.36203272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1435121E-02 (-0.4864155E-03) number of electron 184.0000096 magnetization augmentation part 6.1498526 magnetization Broyden mixing: rms(total) = 0.13934E-01 rms(broyden)= 0.13857E-01 rms(prec ) = 0.20391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 3.3909 2.4971 1.0726 1.0726 0.9715 0.9176 0.9176 0.6002 0.6002 0.4404 0.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20959.27880332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24643371 PAW double counting = 18968.01920314 -18823.57119502 entropy T*S EENTRO = 0.04981808 eigenvalues EBANDS = -2157.88315308 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34636307 eV energy without entropy = -383.39618115 energy(sigma->0) = -383.36296910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8792573E-02 (-0.2783656E-03) number of electron 184.0000096 magnetization augmentation part 6.1487570 magnetization Broyden mixing: rms(total) = 0.11064E-01 rms(broyden)= 0.11035E-01 rms(prec ) = 0.15614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 4.1810 2.4998 2.1743 1.2375 1.0065 1.0065 0.8748 0.8748 0.5846 0.5846 0.4294 0.4294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20967.35465202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31445754 PAW double counting = 18953.98299155 -18809.52861738 entropy T*S EENTRO = 0.05014177 eigenvalues EBANDS = -2149.89081054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35515565 eV energy without entropy = -383.40529742 energy(sigma->0) = -383.37186957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1429412E-01 (-0.4403912E-03) number of electron 184.0000096 magnetization augmentation part 6.1479598 magnetization Broyden mixing: rms(total) = 0.12041E-01 rms(broyden)= 0.12019E-01 rms(prec ) = 0.14037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 5.2518 2.6321 2.3849 1.1459 1.0423 1.0423 0.8736 0.8736 0.9358 0.5923 0.5923 0.4331 0.4331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20977.35608657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37020248 PAW double counting = 18940.12210429 -18795.66637570 entropy T*S EENTRO = 0.05006051 eigenvalues EBANDS = -2139.96068819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36944976 eV energy without entropy = -383.41951027 energy(sigma->0) = -383.38613660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6596997E-02 (-0.2303033E-03) number of electron 184.0000096 magnetization augmentation part 6.1484924 magnetization Broyden mixing: rms(total) = 0.78577E-02 rms(broyden)= 0.78351E-02 rms(prec ) = 0.89936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 5.4413 2.6022 2.4640 1.1037 1.0459 1.0459 0.9473 0.9473 0.8820 0.6017 0.6017 0.4395 0.4395 0.5135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20980.84422840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38130790 PAW double counting = 18935.59133112 -18791.13456695 entropy T*S EENTRO = 0.05008122 eigenvalues EBANDS = -2136.49130506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37604676 eV energy without entropy = -383.42612798 energy(sigma->0) = -383.39274050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4132009E-02 (-0.4752516E-04) number of electron 184.0000096 magnetization augmentation part 6.1483079 magnetization Broyden mixing: rms(total) = 0.66786E-02 rms(broyden)= 0.66775E-02 rms(prec ) = 0.75933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 5.5970 2.7860 2.4779 1.2306 1.1486 1.1486 0.9536 0.9536 0.8092 0.8092 0.7596 0.5860 0.5860 0.4348 0.4348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20981.56028614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37876245 PAW double counting = 18939.60095733 -18795.14446859 entropy T*S EENTRO = 0.05008461 eigenvalues EBANDS = -2135.77656184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38017877 eV energy without entropy = -383.43026338 energy(sigma->0) = -383.39687364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5581918E-02 (-0.3633817E-04) number of electron 184.0000096 magnetization augmentation part 6.1485921 magnetization Broyden mixing: rms(total) = 0.45072E-02 rms(broyden)= 0.45016E-02 rms(prec ) = 0.52624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 6.6118 3.1121 2.3902 1.9809 1.1328 1.1328 0.9422 0.9422 0.8314 0.8314 0.8909 0.7573 0.5883 0.5883 0.4348 0.4348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20982.41331823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37006197 PAW double counting = 18946.33279009 -18801.87587736 entropy T*S EENTRO = 0.05000297 eigenvalues EBANDS = -2134.92075354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38576069 eV energy without entropy = -383.43576365 energy(sigma->0) = -383.40242834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5572018E-02 (-0.4154162E-04) number of electron 184.0000096 magnetization augmentation part 6.1485959 magnetization Broyden mixing: rms(total) = 0.42032E-02 rms(broyden)= 0.41786E-02 rms(prec ) = 0.47603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 6.9116 3.1901 2.2512 2.2512 1.1851 1.1851 1.0029 1.0029 0.8239 0.8239 0.8648 0.8648 0.5882 0.5882 0.6355 0.4347 0.4347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20983.47407143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36325259 PAW double counting = 18951.39790252 -18806.93961859 entropy T*S EENTRO = 0.05031725 eigenvalues EBANDS = -2133.86044847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39133270 eV energy without entropy = -383.44164995 energy(sigma->0) = -383.40810512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1628657E-02 (-0.1027727E-04) number of electron 184.0000096 magnetization augmentation part 6.1484013 magnetization Broyden mixing: rms(total) = 0.19342E-02 rms(broyden)= 0.19244E-02 rms(prec ) = 0.22451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5084 7.2197 3.5828 2.4161 2.4161 1.2270 1.2270 1.0327 1.0327 0.9070 0.9070 0.8728 0.8728 0.7858 0.5894 0.5894 0.4345 0.4345 0.6047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20983.64662389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36094710 PAW double counting = 18951.54489893 -18807.08626302 entropy T*S EENTRO = 0.05012605 eigenvalues EBANDS = -2133.68737995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39296136 eV energy without entropy = -383.44308741 energy(sigma->0) = -383.40967005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1807745E-02 (-0.9196069E-05) number of electron 184.0000096 magnetization augmentation part 6.1483179 magnetization Broyden mixing: rms(total) = 0.20998E-02 rms(broyden)= 0.20982E-02 rms(prec ) = 0.23385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5241 7.5031 3.8540 2.4123 2.4123 1.3789 1.3789 1.0918 1.0918 1.0469 0.8689 0.8689 0.8146 0.8146 0.5879 0.5879 0.7213 0.6548 0.4346 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20983.82329766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35823958 PAW double counting = 18952.69521665 -18808.23659237 entropy T*S EENTRO = 0.05018465 eigenvalues EBANDS = -2133.50985338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39476911 eV energy without entropy = -383.44495375 energy(sigma->0) = -383.41149732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8543376E-03 (-0.2797588E-05) number of electron 184.0000096 magnetization augmentation part 6.1482384 magnetization Broyden mixing: rms(total) = 0.13006E-02 rms(broyden)= 0.12943E-02 rms(prec ) = 0.14855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 7.7850 4.2760 2.5375 2.5375 1.4997 1.4997 0.9555 0.9555 1.0537 1.0537 1.1008 0.8448 0.8448 0.8899 0.5885 0.5885 0.7414 0.4345 0.4345 0.5577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20983.88937461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35670161 PAW double counting = 18951.52050792 -18807.06208017 entropy T*S EENTRO = 0.05009562 eigenvalues EBANDS = -2133.44280724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39562344 eV energy without entropy = -383.44571906 energy(sigma->0) = -383.41232198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6290154E-03 (-0.3033286E-05) number of electron 184.0000096 magnetization augmentation part 6.1482273 magnetization Broyden mixing: rms(total) = 0.66702E-03 rms(broyden)= 0.66447E-03 rms(prec ) = 0.76566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5744 8.0731 4.6588 2.5481 2.5481 1.5392 1.5392 1.2142 1.1129 1.1129 0.9700 0.9700 0.8748 0.8748 0.8410 0.8410 0.5885 0.5885 0.7353 0.4345 0.4345 0.5636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20983.95208768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35597179 PAW double counting = 18950.83033341 -18806.37193174 entropy T*S EENTRO = 0.05013666 eigenvalues EBANDS = -2133.38000832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39625246 eV energy without entropy = -383.44638912 energy(sigma->0) = -383.41296468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2865339E-03 (-0.1074160E-05) number of electron 184.0000096 magnetization augmentation part 6.1482727 magnetization Broyden mixing: rms(total) = 0.62110E-03 rms(broyden)= 0.61832E-03 rms(prec ) = 0.70050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6104 8.3123 5.0944 2.6127 2.6127 1.8496 1.3881 1.3881 1.1853 1.1853 0.9984 0.9984 0.9935 0.8470 0.8470 0.8883 0.8883 0.5885 0.5885 0.7215 0.4346 0.4346 0.5720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20983.98597299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35563786 PAW double counting = 18950.99096402 -18806.53268490 entropy T*S EENTRO = 0.05016892 eigenvalues EBANDS = -2133.34598533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39653899 eV energy without entropy = -383.44670792 energy(sigma->0) = -383.41326197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1875080E-03 (-0.5846258E-06) number of electron 184.0000096 magnetization augmentation part 6.1482516 magnetization Broyden mixing: rms(total) = 0.32285E-03 rms(broyden)= 0.32142E-03 rms(prec ) = 0.37412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6217 8.3978 5.3351 2.8512 2.4806 1.9062 1.5698 1.5698 1.3434 1.0370 1.0370 1.0113 1.0113 0.9260 0.9260 0.8610 0.8610 0.5885 0.5885 0.7766 0.7766 0.4346 0.4346 0.5753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20984.00685295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35569286 PAW double counting = 18950.87558622 -18806.41740482 entropy T*S EENTRO = 0.05014439 eigenvalues EBANDS = -2133.32522562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39672650 eV energy without entropy = -383.44687089 energy(sigma->0) = -383.41344130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1213153E-03 (-0.6191645E-06) number of electron 184.0000096 magnetization augmentation part 6.1482438 magnetization Broyden mixing: rms(total) = 0.38073E-03 rms(broyden)= 0.37997E-03 rms(prec ) = 0.41972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6304 8.5085 5.6600 3.1057 2.5369 2.0582 1.6908 1.2982 1.2982 1.1237 1.1237 0.9947 0.9947 0.9801 0.9801 0.8589 0.8589 0.8644 0.8644 0.5885 0.5885 0.4346 0.4346 0.7088 0.5745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20984.02268217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35575703 PAW double counting = 18950.79534703 -18806.33716456 entropy T*S EENTRO = 0.05013878 eigenvalues EBANDS = -2133.30957736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39684782 eV energy without entropy = -383.44698660 energy(sigma->0) = -383.41356074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4342109E-04 (-0.1958591E-06) number of electron 184.0000096 magnetization augmentation part 6.1482497 magnetization Broyden mixing: rms(total) = 0.20116E-03 rms(broyden)= 0.20077E-03 rms(prec ) = 0.22247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6393 8.5841 5.8556 3.3629 2.4547 2.2324 1.7676 1.4094 1.4094 1.0334 1.0334 1.1647 1.1647 0.8943 0.8943 0.9328 0.8957 0.8957 0.8211 0.8211 0.5885 0.5885 0.7342 0.4346 0.4346 0.5735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20984.02961747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35564699 PAW double counting = 18950.51902074 -18806.06082945 entropy T*S EENTRO = 0.05014783 eigenvalues EBANDS = -2133.30259330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39689124 eV energy without entropy = -383.44703906 energy(sigma->0) = -383.41360718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2756490E-04 (-0.1216769E-06) number of electron 184.0000096 magnetization augmentation part 6.1482528 magnetization Broyden mixing: rms(total) = 0.12528E-03 rms(broyden)= 0.12524E-03 rms(prec ) = 0.14433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6747 8.6133 6.2504 3.6706 2.5219 2.5219 1.8429 1.4370 1.4370 1.2546 1.2546 1.0678 1.0678 0.9545 0.9545 0.8398 0.8398 0.9204 0.9204 0.9146 0.9146 0.5885 0.5885 0.7248 0.4346 0.4346 0.5738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20984.03774271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35569532 PAW double counting = 18950.41864850 -18805.96042284 entropy T*S EENTRO = 0.05014715 eigenvalues EBANDS = -2133.29457764 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39691880 eV energy without entropy = -383.44706595 energy(sigma->0) = -383.41363452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2600851E-04 (-0.9202743E-07) number of electron 184.0000096 magnetization augmentation part 6.1482597 magnetization Broyden mixing: rms(total) = 0.79218E-04 rms(broyden)= 0.78987E-04 rms(prec ) = 0.89362E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6997 8.7317 6.5453 4.2298 2.5806 2.5262 1.3837 1.3837 1.6712 1.6712 1.0411 1.0411 1.1884 1.1645 1.1645 0.9411 0.9411 0.8423 0.8423 0.9555 0.8526 0.8526 0.5885 0.5885 0.4346 0.4346 0.7225 0.5738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20984.04581171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35569371 PAW double counting = 18950.51477903 -18806.05656067 entropy T*S EENTRO = 0.05014726 eigenvalues EBANDS = -2133.28652586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39694481 eV energy without entropy = -383.44709207 energy(sigma->0) = -383.41366057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1169756E-04 (-0.5069811E-07) number of electron 184.0000096 magnetization augmentation part 6.1482598 magnetization Broyden mixing: rms(total) = 0.61134E-04 rms(broyden)= 0.60952E-04 rms(prec ) = 0.69504E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7228 8.8188 6.7291 4.4519 2.6085 2.6085 1.9498 1.9498 1.4819 1.4819 1.2247 1.2247 1.0619 1.0619 1.1508 0.9541 0.9541 0.8413 0.8413 0.5885 0.5885 0.8629 0.8629 0.9343 0.8400 0.4346 0.4346 0.7236 0.5739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20984.05165151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35575147 PAW double counting = 18950.55995804 -18806.10173370 entropy T*S EENTRO = 0.05014965 eigenvalues EBANDS = -2133.28076388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39695651 eV energy without entropy = -383.44710616 energy(sigma->0) = -383.41367306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7353994E-05 (-0.2978751E-07) number of electron 184.0000096 magnetization augmentation part 6.1482598 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14626.82962783 -Hartree energ DENC = -20984.05283852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35575899 PAW double counting = 18950.65614271 -18806.19792790 entropy T*S EENTRO = 0.05014911 eigenvalues EBANDS = -2133.27958168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39696386 eV energy without entropy = -383.44711297 energy(sigma->0) = -383.41368023 -------------------------------------------------------------------------------------------------------- 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 -57.5831 2 -57.4215 3 -57.9635 4 -57.6532 5 -57.5566 6 -58.0306 7 -93.0666 8 -93.5194 9 -93.0451 10 -92.7691 11 -92.7602 12 -93.1828 13 -93.5851 14 -93.1318 15 -92.8147 16 -92.7802 17 -79.3679 18 -79.7083 19 -80.4314 20 -80.2433 21 -79.5203 22 -79.8126 23 -80.5025 24 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-64.77584 -0.11092 -0.24319 -1.69707 augment 10.92693 10.19180 10.08065 -0.35593 1.45508 -0.02987 Kinetic 2746.51842 2742.55194 2723.00847 -7.19551 20.91582 4.07407 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.8743490 -10.8089807 -10.7936744 0.4130223 0.1403405 0.4712452 in kB -1.7578287 -1.9242115 -1.9214867 0.0735261 0.0249834 0.0838909 external PRESSURE = -1.8678423 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 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0.419E-12 0.384E-12 0.284E-12 -.390E+02 0.594E+02 0.317E+02 -.219E-04 0.213E-02 -.195E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38561 10.54577 4.83654 0.007115 -0.001056 -0.014360 7.94456 7.94256 4.10342 0.014822 -0.005514 0.008180 4.03881 9.12119 3.35535 0.005342 -0.004958 -0.002228 19.42052 12.77037 7.35287 0.029864 0.044918 0.033321 16.53396 11.61683 7.38250 0.021627 0.232110 -0.086898 17.92220 15.51300 7.35179 -0.010246 -0.011106 0.008532 8.00346 9.80612 4.20915 0.010250 0.002962 0.007216 4.98505 10.71560 3.62134 -0.005637 -0.008924 0.007096 10.74738 10.78989 5.35020 0.003877 -0.007393 -0.004891 13.41577 9.49996 5.35661 0.022044 -0.156190 0.011212 11.17740 8.44850 7.21780 0.030902 -0.022580 -0.028195 18.23815 11.49448 6.63912 0.058776 0.040035 -0.084189 19.34998 14.50427 6.68172 -0.028080 -0.028078 -0.037699 19.14337 8.44060 6.58040 0.046270 0.068238 0.038483 17.19905 6.41137 5.52538 -0.017664 0.087072 0.012364 17.04197 7.33166 8.44553 0.095628 0.017716 0.176738 8.38209 10.46876 2.74259 -0.000117 -0.014122 -0.003506 9.20323 10.21182 5.27375 -0.020434 -0.005802 -0.007615 5.71925 11.23228 2.20737 0.015384 -0.004894 0.008448 3.92450 11.93773 4.02500 0.014943 0.000849 -0.000745 18.16414 11.65937 4.99031 -0.013262 0.051923 0.072120 18.82564 10.00045 6.99917 0.035460 -0.090331 -0.004246 19.21915 14.28824 5.02363 0.008511 0.018461 0.011609 20.77778 15.33062 6.91593 0.025934 0.018275 0.003366 11.79063 9.53180 5.97417 -0.112129 -0.012424 0.039978 10.30493 9.20405 8.49738 -0.029564 0.006619 0.008351 14.06386 11.09242 5.44226 0.056029 0.250703 -0.102522 17.78565 7.39900 6.85502 -0.031039 -0.058613 -0.104149 18.10221 7.70718 9.75487 -0.111997 -0.042811 -0.103730 18.24802 5.15981 4.96553 0.038894 -0.030796 -0.028056 6.03762 9.97348 5.71342 -0.004063 -0.003716 0.004335 6.62091 11.56215 5.19903 0.004187 0.008569 -0.001272 7.61594 10.87006 2.28111 -0.000106 0.002232 -0.006344 7.79028 7.48295 5.09130 -0.002727 -0.003765 -0.002031 8.89656 7.56192 3.70211 -0.009328 0.000801 0.004596 7.14169 7.60026 3.43332 -0.009832 -0.001168 -0.006296 3.24333 9.24490 2.60445 0.000622 0.002733 0.000229 3.57280 8.76610 4.28806 -0.000896 0.002471 0.000018 4.71118 8.32515 3.00088 -0.004742 -0.000703 0.001154 5.16529 11.69395 1.55907 -0.019015 0.013749 -0.016057 3.07334 11.69128 4.41623 -0.016112 -0.011681 0.010788 11.23909 11.18937 4.00198 -0.000957 0.002505 0.001500 10.71359 11.96653 6.26545 0.000774 0.007690 0.009207 14.14408 8.45413 6.15044 -0.023593 0.052153 -0.039554 13.48678 9.15350 3.91003 -0.012926 -0.046507 -0.072644 10.23407 7.46453 6.61221 0.004092 0.007813 0.000668 12.36261 7.76280 7.80554 -0.006153 0.004712 -0.005643 9.35640 9.53362 8.33336 -0.001769 -0.001557 -0.001798 10.78480 9.81152 9.15719 0.006382 0.012511 0.012422 14.76731 11.39395 4.76524 -0.113602 -0.079868 0.033602 14.24343 11.53929 6.34096 -0.191211 -0.040636 -0.143473 19.29606 12.80142 8.44988 0.006597 -0.002557 -0.024062 20.44203 12.39523 7.16707 0.029812 0.005923 -0.005017 18.53645 12.50732 4.66297 -0.029871 -0.055266 0.027217 16.53028 11.41928 8.45705 0.049154 -0.003989 0.253982 15.88209 10.87649 6.90357 0.117289 -0.100378 0.046156 16.09196 12.61652 7.20960 0.088362 -0.121763 0.052502 17.89919 16.52122 6.91095 0.000706 0.010190 -0.004028 17.98358 15.62310 8.44605 -0.000057 0.004049 -0.002420 16.95973 15.02955 7.12385 0.014399 0.008100 0.002911 19.46110 15.03644 4.45456 -0.002901 -0.014311 0.005869 20.78831 16.03154 7.58518 0.003344 0.002113 -0.001320 19.49110 8.34068 5.12966 -0.005498 0.001378 -0.000873 20.32041 8.03430 7.40309 -0.011118 0.010011 -0.009755 15.94511 5.77366 6.01794 -0.000446 -0.001241 0.005677 16.95296 7.27096 4.33114 0.006138 -0.016091 0.026428 15.92933 8.31937 8.54419 -0.025271 0.012005 0.004873 16.52867 5.94300 8.62614 -0.002751 -0.006914 -0.008273 18.29818 8.67883 9.97884 0.009549 0.019867 0.003661 18.91181 7.12453 9.95140 0.018804 -0.003563 0.004132 18.98741 5.38096 4.30196 -0.020442 -0.000745 0.007340 18.53514 4.40452 5.58397 -0.006324 -0.009444 -0.002391 ----------------------------------------------------------------------------------- total drift: -0.022290 -0.007622 0.023220 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3969638629 eV energy without entropy= -383.4471129722 energy(sigma->0) = -383.41368023 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.674 1.512 0.017 2.203 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.679 0.989 0.242 1.909 11 0.679 0.981 0.235 1.895 12 0.666 0.962 0.336 1.965 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.274 1.913 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.946 0.010 4.200 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.963 2.236 0.014 3.213 27 0.966 2.235 0.014 3.214 28 0.975 2.197 0.006 3.177 29 0.961 2.239 0.014 3.214 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.163 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.162 0.002 0.000 0.164 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 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 0.165 -------------------------------------------------- tot 33.10 55.79 3.03 91.92 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 725.513 User time (sec): 653.383 System time (sec): 72.129 Elapsed time (sec): 727.816 Maximum memory used (kb): 1317088. Average memory used (kb): N/A Minor page faults: 395661 Major page faults: 0 Voluntary context switches: 13382