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 12:00:41 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 0.217 0.526 0.329- 31 1.10 32 1.11 8 1.85 7 1.87 2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.86 3 0.139 0.455 0.231- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.651 0.643 0.483- 53 1.10 52 1.10 13 1.86 12 1.89 5 0.558 0.582 0.510- 55 1.08 57 1.09 56 1.09 12 1.86 6 0.593 0.775 0.481- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.270 0.489 0.288- 18 1.65 17 1.65 2 1.86 1 1.87 8 0.171 0.535 0.249- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.360 0.538 0.363- 42 1.49 43 1.50 18 1.64 25 1.75 10 0.445 0.470 0.349- 45 1.47 44 1.49 25 1.74 27 1.74 11 0.376 0.420 0.489- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.610 0.577 0.443- 22 1.64 21 1.66 5 1.86 4 1.89 13 0.642 0.728 0.436- 24 1.66 23 1.67 4 1.86 6 1.87 14 0.635 0.422 0.432- 64 1.48 63 1.51 22 1.63 28 1.74 15 0.569 0.322 0.362- 65 1.50 66 1.51 28 1.72 30 1.73 16 0.564 0.368 0.557- 67 1.48 68 1.50 29 1.72 28 1.79 17 0.284 0.520 0.189- 33 0.98 7 1.65 18 0.308 0.512 0.361- 9 1.64 7 1.65 19 0.195 0.562 0.155- 40 0.97 8 1.68 20 0.135 0.595 0.278- 41 0.96 8 1.67 21 0.596 0.586 0.337- 54 0.98 12 1.66 22 0.629 0.501 0.459- 14 1.63 12 1.64 23 0.638 0.715 0.327- 61 0.97 13 1.67 24 0.688 0.773 0.450- 62 0.97 13 1.66 25 0.393 0.472 0.401- 10 1.74 9 1.75 11 1.76 26 0.348 0.460 0.574- 49 1.01 48 1.02 11 1.72 27 0.457 0.554 0.335- 50 1.00 51 1.01 10 1.74 28 0.588 0.372 0.448- 15 1.72 14 1.74 16 1.79 29 0.599 0.386 0.643- 69 1.00 70 1.01 16 1.72 30 0.603 0.259 0.323- 72 1.02 71 1.02 15 1.73 31 0.206 0.498 0.388- 1 1.10 32 0.226 0.577 0.353- 1 1.11 33 0.259 0.542 0.159- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.301 0.377 0.256- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.113 0.462 0.181- 3 1.10 38 0.124 0.438 0.294- 3 1.10 39 0.162 0.415 0.208- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.107 0.582 0.304- 20 0.96 42 0.376 0.559 0.273- 9 1.49 43 0.363 0.596 0.426- 9 1.50 44 0.477 0.434 0.407- 10 1.49 45 0.448 0.440 0.260- 10 1.47 46 0.345 0.369 0.453- 11 1.49 47 0.417 0.388 0.527- 11 1.49 48 0.316 0.475 0.564- 26 1.02 49 0.364 0.490 0.618- 26 1.01 50 0.488 0.570 0.315- 27 1.00 51 0.447 0.585 0.385- 27 1.01 52 0.645 0.644 0.556- 4 1.10 53 0.686 0.629 0.474- 4 1.10 54 0.610 0.625 0.307- 21 0.98 55 0.563 0.584 0.581- 5 1.08 56 0.542 0.534 0.495- 5 1.09 57 0.536 0.622 0.488- 5 1.09 58 0.592 0.826 0.452- 6 1.10 59 0.595 0.782 0.554- 6 1.10 60 0.561 0.752 0.466- 6 1.10 61 0.644 0.753 0.287- 23 0.97 62 0.688 0.806 0.499- 24 0.97 63 0.645 0.417 0.334- 14 1.51 64 0.674 0.400 0.485- 14 1.48 65 0.527 0.290 0.394- 15 1.50 66 0.560 0.365 0.281- 15 1.51 67 0.526 0.416 0.565- 16 1.48 68 0.546 0.297 0.567- 16 1.50 69 0.605 0.434 0.658- 29 1.00 70 0.626 0.358 0.656- 29 1.01 71 0.627 0.270 0.278- 30 1.02 72 0.612 0.220 0.362- 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) 0.217399760 0.526305450 0.329482260 0.269783920 0.395772260 0.282388800 0.139426600 0.455115280 0.230988540 0.650596470 0.642940450 0.482982880 0.558225270 0.581563570 0.509609460 0.593372050 0.775487880 0.481264580 0.270461250 0.488747310 0.287555210 0.170767210 0.535028460 0.249166820 0.360222120 0.537974830 0.363305590 0.445035070 0.470105820 0.348982510 0.376130260 0.420252480 0.489022000 0.610489140 0.576766680 0.443091380 0.642394490 0.728159280 0.436300840 0.634906860 0.421792070 0.431966050 0.568912100 0.322379840 0.362034530 0.563664160 0.367689550 0.556718050 0.283659990 0.519753930 0.188940710 0.308156300 0.512344220 0.360947430 0.195248790 0.562159700 0.155417110 0.135001730 0.595138360 0.277719570 0.596478640 0.586207170 0.336797420 0.629476640 0.500558710 0.458912290 0.637904880 0.715289460 0.326765750 0.688064290 0.773413700 0.450432400 0.393302460 0.472002050 0.400985040 0.348075650 0.459558360 0.573912820 0.457373250 0.554369550 0.334933190 0.587978090 0.371696250 0.447973350 0.599246170 0.386034920 0.643102220 0.602855000 0.259219610 0.322675370 0.206158320 0.498020200 0.388435850 0.225867140 0.577070410 0.353120830 0.258871130 0.542290780 0.158956530 0.264500180 0.372748730 0.348039630 0.301460730 0.376711470 0.255663020 0.243136680 0.378811700 0.237515180 0.112863810 0.461512350 0.180987270 0.123872810 0.437945520 0.293554350 0.161620440 0.414847460 0.207705710 0.176635090 0.584398390 0.111888940 0.107024840 0.581723130 0.303717710 0.375868860 0.558646790 0.272865700 0.362696170 0.596314770 0.425538950 0.477337940 0.434285920 0.407136680 0.447735410 0.439846970 0.259639060 0.344909870 0.369455150 0.452518900 0.416561690 0.388103450 0.527049070 0.316279760 0.475435330 0.563607450 0.364118080 0.489515020 0.618056130 0.487537790 0.569669420 0.314726510 0.447429860 0.584852010 0.384655680 0.644982930 0.643710300 0.555679160 0.685569090 0.628637860 0.473796430 0.610045520 0.624743630 0.306797420 0.562820980 0.584140320 0.581249790 0.541766460 0.533950900 0.495373130 0.536401610 0.621794080 0.488300940 0.592231380 0.825931790 0.451912730 0.595055380 0.781826510 0.554072570 0.561168450 0.751792470 0.466374620 0.643820430 0.752769960 0.287426410 0.688352950 0.805705010 0.499042050 0.644936990 0.416732760 0.333767930 0.673508930 0.399503460 0.485364480 0.526712560 0.289819850 0.393796180 0.560100720 0.364996420 0.280902890 0.526377190 0.415983640 0.564537080 0.546417000 0.297470870 0.567140550 0.604758950 0.434135390 0.658359330 0.626065220 0.357568470 0.656263820 0.627432970 0.269927790 0.277562640 0.612057010 0.220129390 0.362334290 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) 0.21739976 0.52630545 0.32948226 0.26978392 0.39577226 0.28238880 0.13942660 0.45511528 0.23098854 0.65059647 0.64294045 0.48298288 0.55822527 0.58156357 0.50960946 0.59337205 0.77548788 0.48126458 0.27046125 0.48874731 0.28755521 0.17076721 0.53502846 0.24916682 0.36022212 0.53797483 0.36330559 0.44503507 0.47010582 0.34898251 0.37613026 0.42025248 0.48902200 0.61048914 0.57676668 0.44309138 0.64239449 0.72815928 0.43630084 0.63490686 0.42179207 0.43196605 0.56891210 0.32237984 0.36203453 0.56366416 0.36768955 0.55671805 0.28365999 0.51975393 0.18894071 0.30815630 0.51234422 0.36094743 0.19524879 0.56215970 0.15541711 0.13500173 0.59513836 0.27771957 0.59647864 0.58620717 0.33679742 0.62947664 0.50055871 0.45891229 0.63790488 0.71528946 0.32676575 0.68806429 0.77341370 0.45043240 0.39330246 0.47200205 0.40098504 0.34807565 0.45955836 0.57391282 0.45737325 0.55436955 0.33493319 0.58797809 0.37169625 0.44797335 0.59924617 0.38603492 0.64310222 0.60285500 0.25921961 0.32267537 0.20615832 0.49802020 0.38843585 0.22586714 0.57707041 0.35312083 0.25887113 0.54229078 0.15895653 0.26450018 0.37274873 0.34803963 0.30146073 0.37671147 0.25566302 0.24313668 0.37881170 0.23751518 0.11286381 0.46151235 0.18098727 0.12387281 0.43794552 0.29355435 0.16162044 0.41484746 0.20770571 0.17663509 0.58439839 0.11188894 0.10702484 0.58172313 0.30371771 0.37586886 0.55864679 0.27286570 0.36269617 0.59631477 0.42553895 0.47733794 0.43428592 0.40713668 0.44773541 0.43984697 0.25963906 0.34490987 0.36945515 0.45251890 0.41656169 0.38810345 0.52704907 0.31627976 0.47543533 0.56360745 0.36411808 0.48951502 0.61805613 0.48753779 0.56966942 0.31472651 0.44742986 0.58485201 0.38465568 0.64498293 0.64371030 0.55567916 0.68556909 0.62863786 0.47379643 0.61004552 0.62474363 0.30679742 0.56282098 0.58414032 0.58124979 0.54176646 0.53395090 0.49537313 0.53640161 0.62179408 0.48830094 0.59223138 0.82593179 0.45191273 0.59505538 0.78182651 0.55407257 0.56116845 0.75179247 0.46637462 0.64382043 0.75276996 0.28742641 0.68835295 0.80570501 0.49904205 0.64493699 0.41673276 0.33376793 0.67350893 0.39950346 0.48536448 0.52671256 0.28981985 0.39379618 0.56010072 0.36499642 0.28090289 0.52637719 0.41598364 0.56453708 0.54641700 0.29747087 0.56714055 0.60475895 0.43413539 0.65835933 0.62606522 0.35756847 0.65626382 0.62743297 0.26992779 0.27756264 0.61205701 0.22012939 0.36233429 position of ions in cartesian coordinates (Angst): 6.52199280 10.52610900 4.94223390 8.09351760 7.91544520 4.23583200 4.18279800 9.10230560 3.46482810 19.51789410 12.85880900 7.24474320 16.74675810 11.63127140 7.64414190 17.80116150 15.50975760 7.21896870 8.11383750 9.77494620 4.31332815 5.12301630 10.70056920 3.73750230 10.80666360 10.75949660 5.44958385 13.35105210 9.40211640 5.23473765 11.28390780 8.40504960 7.33533000 18.31467420 11.53533360 6.64637070 19.27183470 14.56318560 6.54451260 19.04720580 8.43584140 6.47949075 17.06736300 6.44759680 5.43051795 16.90992480 7.35379100 8.35077075 8.50979970 10.39507860 2.83411065 9.24468900 10.24688440 5.41421145 5.85746370 11.24319400 2.33125665 4.05005190 11.90276720 4.16579355 17.89435920 11.72414340 5.05196130 18.88429920 10.01117420 6.88368435 19.13714640 14.30578920 4.90148625 20.64192870 15.46827400 6.75648600 11.79907380 9.44004100 6.01477560 10.44226950 9.19116720 8.60869230 13.72119750 11.08739100 5.02399785 17.63934270 7.43392500 6.71960025 17.97738510 7.72069840 9.64653330 18.08565000 5.18439220 4.84013055 6.18474960 9.96040400 5.82653775 6.77601420 11.54140820 5.29681245 7.76613390 10.84581560 2.38434795 7.93500540 7.45497460 5.22059445 9.04382190 7.53422940 3.83494530 7.29410040 7.57623400 3.56272770 3.38591430 9.23024700 2.71480905 3.71618430 8.75891040 4.40331525 4.84861320 8.29694920 3.11558565 5.29905270 11.68796780 1.67833410 3.21074520 11.63446260 4.55576565 11.27606580 11.17293580 4.09298550 10.88088510 11.92629540 6.38308425 14.32013820 8.68571840 6.10705020 13.43206230 8.79693940 3.89458590 10.34729610 7.38910300 6.78778350 12.49685070 7.76206900 7.90573605 9.48839280 9.50870660 8.45411175 10.92354240 9.79030040 9.27084195 14.62613370 11.39338840 4.72089765 13.42289580 11.69704020 5.76983520 19.34948790 12.87420600 8.33518740 20.56707270 12.57275720 7.10694645 18.30136560 12.49487260 4.60196130 16.88462940 11.68280640 8.71874685 16.25299380 10.67901800 7.43059695 16.09204830 12.43588160 7.32451410 17.76694140 16.51863580 6.77869095 17.85166140 15.63653020 8.31108855 16.83505350 15.03584940 6.99561930 19.31461290 15.05539920 4.31139615 20.65058850 16.11410020 7.48563075 19.34810970 8.33465520 5.00651895 20.20526790 7.99006920 7.28046720 15.80137680 5.79639700 5.90694270 16.80302160 7.29992840 4.21354335 15.79131570 8.31967280 8.46805620 16.39251000 5.94941740 8.50710825 18.14276850 8.68270780 9.87538995 18.78195660 7.15136940 9.84395730 18.82298910 5.39855580 4.16343960 18.36171030 4.40258780 5.43501435 -------------------------------------------------------------------------------------------------------- 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 563028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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 2396 Maximum index for augmentation-charges 1427 (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) : 0.1451570E+04 (-0.4425296E+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 = 14808.55413752 -Hartree energ DENC = -20319.42496819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.31227889 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04547844 eigenvalues EBANDS = -1107.76656803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.57031081 eV energy without entropy = 1451.52483237 energy(sigma->0) = 1451.55515133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1220687E+04 (-0.1143731E+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 = 14808.55413752 -Hartree energ DENC = -20319.42496819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.31227889 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03722601 eigenvalues EBANDS = -2328.44511653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.88350988 eV energy without entropy = 230.84628387 energy(sigma->0) = 230.87110121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5954975E+03 (-0.5921640E+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 = 14808.55413752 -Hartree energ DENC = -20319.42496819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.31227889 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02330723 eigenvalues EBANDS = -2923.92869094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.61398331 eV energy without entropy = -364.63729054 energy(sigma->0) = -364.62175239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6890233E+02 (-0.6863638E+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 = 14808.55413752 -Hartree energ DENC = -20319.42496819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.31227889 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02149594 eigenvalues EBANDS = -2992.82920690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.51631056 eV energy without entropy = -433.53780650 energy(sigma->0) = -433.52347587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1543893E+01 (-0.1541144E+01) number of electron 183.9999961 magnetization augmentation part 8.3095258 magnetization Broyden mixing: rms(total) = 0.42883E+01 rms(broyden)= 0.42858E+01 rms(prec ) = 0.44487E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -20319.42496819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.31227889 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02141457 eigenvalues EBANDS = -2994.37301863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06020366 eV energy without entropy = -435.08161823 energy(sigma->0) = -435.06734185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4636313E+02 (-0.1505063E+02) number of electron 183.9999966 magnetization augmentation part 6.4062875 magnetization Broyden mixing: rms(total) = 0.20988E+01 rms(broyden)= 0.20980E+01 rms(prec ) = 0.21373E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -20749.98314962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.71409995 PAW double counting = 10170.80027175 -10025.34774510 entropy T*S EENTRO = 0.04516381 eigenvalues EBANDS = -2537.72156238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.69707847 eV energy without entropy = -388.74224229 energy(sigma->0) = -388.71213308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3508734E+01 (-0.1382891E+01) number of electron 183.9999965 magnetization augmentation part 6.1139143 magnetization Broyden mixing: rms(total) = 0.10461E+01 rms(broyden)= 0.10458E+01 rms(prec ) = 0.10712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 1.2835 1.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -20893.98270232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.96009008 PAW double counting = 15139.98714394 -14995.27109171 entropy T*S EENTRO = 0.02551294 eigenvalues EBANDS = -2397.70314028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.18834423 eV energy without entropy = -385.21385717 energy(sigma->0) = -385.19684854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1471069E+01 (-0.2146414E+00) number of electron 183.9999966 magnetization augmentation part 6.2054643 magnetization Broyden mixing: rms(total) = 0.44342E+00 rms(broyden)= 0.44333E+00 rms(prec ) = 0.46343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 2.2436 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -20967.25748499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.93215083 PAW double counting = 17382.97919271 -17238.47826270 entropy T*S EENTRO = 0.03934007 eigenvalues EBANDS = -2326.72805397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71727494 eV energy without entropy = -383.75661501 energy(sigma->0) = -383.73038829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5449584E+00 (-0.1965244E+00) number of electron 183.9999965 magnetization augmentation part 6.1839896 magnetization Broyden mixing: rms(total) = 0.14053E+00 rms(broyden)= 0.14036E+00 rms(prec ) = 0.15939E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 2.2908 1.0700 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21049.53076331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03241777 PAW double counting = 19059.02673642 -18914.82900194 entropy T*S EENTRO = 0.02444204 eigenvalues EBANDS = -2247.69199060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17231651 eV energy without entropy = -383.19675855 energy(sigma->0) = -383.18046385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6711218E-01 (-0.4108155E-01) number of electron 183.9999965 magnetization augmentation part 6.1756251 magnetization Broyden mixing: rms(total) = 0.88462E-01 rms(broyden)= 0.88388E-01 rms(prec ) = 0.10523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2432 2.2925 1.1602 0.9678 0.8977 0.8977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21068.15767300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55566146 PAW double counting = 19167.00341194 -19022.78793442 entropy T*S EENTRO = 0.01622899 eigenvalues EBANDS = -2229.53074242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10520433 eV energy without entropy = -383.12143332 energy(sigma->0) = -383.11061399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3602507E-01 (-0.6478244E-02) number of electron 183.9999965 magnetization augmentation part 6.1704817 magnetization Broyden mixing: rms(total) = 0.65138E-01 rms(broyden)= 0.65090E-01 rms(prec ) = 0.81425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 2.2617 1.3352 0.9586 0.9586 1.0929 1.0929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21081.63125978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83511474 PAW double counting = 19187.53048882 -19043.27977037 entropy T*S EENTRO = 0.02908677 eigenvalues EBANDS = -2216.34868256 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06917926 eV energy without entropy = -383.09826603 energy(sigma->0) = -383.07887485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.7167801E-02 (-0.2960701E-01) number of electron 183.9999965 magnetization augmentation part 6.1654327 magnetization Broyden mixing: rms(total) = 0.89575E-01 rms(broyden)= 0.89439E-01 rms(prec ) = 0.10270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2302 2.1334 2.1334 1.0892 1.0892 0.7636 0.7636 0.6391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21097.71831641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11365241 PAW double counting = 19173.53472757 -19029.23870597 entropy T*S EENTRO = 0.02504189 eigenvalues EBANDS = -2200.57425406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06201146 eV energy without entropy = -383.08705334 energy(sigma->0) = -383.07035875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3213065E-01 (-0.5751979E-02) number of electron 183.9999965 magnetization augmentation part 6.1667604 magnetization Broyden mixing: rms(total) = 0.43341E-01 rms(broyden)= 0.43304E-01 rms(prec ) = 0.54021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2228 2.2672 2.2672 1.1237 1.1237 0.7666 0.7666 0.8515 0.6156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21111.16066228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30427254 PAW double counting = 19147.33851886 -19002.99777998 entropy T*S EENTRO = 0.03569134 eigenvalues EBANDS = -2187.34576441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02988080 eV energy without entropy = -383.06557214 energy(sigma->0) = -383.04177792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7300887E-03 (-0.4642199E-02) number of electron 183.9999965 magnetization augmentation part 6.1664812 magnetization Broyden mixing: rms(total) = 0.45462E-01 rms(broyden)= 0.45326E-01 rms(prec ) = 0.53901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 2.6315 2.6315 1.1633 1.1633 1.0866 1.0866 0.8880 0.6337 0.6337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21121.68047100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46670674 PAW double counting = 19147.15750900 -19002.80275678 entropy T*S EENTRO = 0.04021961 eigenvalues EBANDS = -2177.00766158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03061089 eV energy without entropy = -383.07083050 energy(sigma->0) = -383.04401743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6672094E-03 (-0.1590500E-02) number of electron 183.9999965 magnetization augmentation part 6.1627628 magnetization Broyden mixing: rms(total) = 0.14206E-01 rms(broyden)= 0.14161E-01 rms(prec ) = 0.21255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 3.0380 2.5619 1.2460 1.2460 1.0566 1.0566 0.9413 0.8025 0.6386 0.6386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21137.85836255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67833270 PAW double counting = 19128.78899931 -18984.41042375 entropy T*S EENTRO = 0.03785458 eigenvalues EBANDS = -2161.06218709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02994368 eV energy without entropy = -383.06779826 energy(sigma->0) = -383.04256188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6107025E-02 (-0.5527918E-03) number of electron 183.9999965 magnetization augmentation part 6.1624308 magnetization Broyden mixing: rms(total) = 0.11403E-01 rms(broyden)= 0.11396E-01 rms(prec ) = 0.16614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3290 3.4369 2.5033 1.3161 1.3161 1.0077 1.0077 0.9890 0.9890 0.7893 0.6320 0.6320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21144.95601822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75070446 PAW double counting = 19121.07349141 -18976.68819115 entropy T*S EENTRO = 0.03840932 eigenvalues EBANDS = -2154.05028964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03605071 eV energy without entropy = -383.07446003 energy(sigma->0) = -383.04885381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8317386E-02 (-0.3473850E-03) number of electron 183.9999965 magnetization augmentation part 6.1617824 magnetization Broyden mixing: rms(total) = 0.19535E-01 rms(broyden)= 0.19500E-01 rms(prec ) = 0.22991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 4.1756 2.4897 2.0447 1.3068 1.0712 1.0712 1.0394 1.0394 0.8363 0.8363 0.6451 0.6451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21151.34571065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79355915 PAW double counting = 19110.17111993 -18965.78034894 entropy T*S EENTRO = 0.03735696 eigenvalues EBANDS = -2147.71618765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04436809 eV energy without entropy = -383.08172505 energy(sigma->0) = -383.05682041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1283836E-01 (-0.8936675E-03) number of electron 183.9999965 magnetization augmentation part 6.1627468 magnetization Broyden mixing: rms(total) = 0.19365E-01 rms(broyden)= 0.19271E-01 rms(prec ) = 0.21706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 4.3556 2.4817 1.6925 1.6925 1.0034 1.0034 1.1013 1.1013 0.6420 0.6420 0.8467 0.8467 0.4942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21159.13725431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83216608 PAW double counting = 19105.26251546 -18960.86984546 entropy T*S EENTRO = 0.04041072 eigenvalues EBANDS = -2139.98104207 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05720645 eV energy without entropy = -383.09761717 energy(sigma->0) = -383.07067669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1238903E-02 (-0.1005967E-03) number of electron 183.9999965 magnetization augmentation part 6.1627415 magnetization Broyden mixing: rms(total) = 0.13061E-01 rms(broyden)= 0.13060E-01 rms(prec ) = 0.14838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 4.9504 2.4241 2.1194 1.4510 1.0074 1.0074 1.1958 1.1958 0.6503 0.6503 0.8519 0.8519 0.6449 0.6449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21159.91615395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83793227 PAW double counting = 19105.21121154 -18960.81746498 entropy T*S EENTRO = 0.03961909 eigenvalues EBANDS = -2139.20943244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05844535 eV energy without entropy = -383.09806444 energy(sigma->0) = -383.07165171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5364794E-02 (-0.1004340E-03) number of electron 183.9999965 magnetization augmentation part 6.1616440 magnetization Broyden mixing: rms(total) = 0.38944E-02 rms(broyden)= 0.38555E-02 rms(prec ) = 0.49704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 5.8882 2.6020 2.4308 1.3040 1.3040 1.0589 1.0589 1.1767 0.6495 0.6495 0.8975 0.8052 0.8052 0.7824 0.6112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21162.17380182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84648200 PAW double counting = 19108.43461213 -18964.04065462 entropy T*S EENTRO = 0.03857454 eigenvalues EBANDS = -2136.96486548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06381014 eV energy without entropy = -383.10238468 energy(sigma->0) = -383.07666832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4340865E-02 (-0.3346554E-04) number of electron 183.9999965 magnetization augmentation part 6.1616994 magnetization Broyden mixing: rms(total) = 0.33647E-02 rms(broyden)= 0.33480E-02 rms(prec ) = 0.40164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 6.1727 2.8626 2.4956 1.5743 1.5743 0.9958 0.9958 0.6497 0.6497 1.0249 1.0249 0.9330 0.9330 0.9007 0.6285 0.6285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21163.45309430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.84355673 PAW double counting = 19108.78207617 -18964.38738851 entropy T*S EENTRO = 0.03817855 eigenvalues EBANDS = -2135.68732277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06815101 eV energy without entropy = -383.10632956 energy(sigma->0) = -383.08087719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4544148E-02 (-0.2173743E-04) number of electron 183.9999965 magnetization augmentation part 6.1615585 magnetization Broyden mixing: rms(total) = 0.30040E-02 rms(broyden)= 0.30021E-02 rms(prec ) = 0.34530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5684 6.8982 3.3414 2.1570 2.1570 1.4954 1.0427 1.0427 1.2697 0.6491 0.6491 1.0368 1.0368 0.8974 0.8974 0.7727 0.6593 0.6593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.11454523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83923510 PAW double counting = 19112.94942400 -18968.55536818 entropy T*S EENTRO = 0.03806150 eigenvalues EBANDS = -2135.02534547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07269516 eV energy without entropy = -383.11075666 energy(sigma->0) = -383.08538232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3174891E-02 (-0.1707441E-04) number of electron 183.9999965 magnetization augmentation part 6.1616129 magnetization Broyden mixing: rms(total) = 0.10084E-02 rms(broyden)= 0.10034E-02 rms(prec ) = 0.13026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6267 7.4923 3.7438 2.3595 2.3595 1.4476 1.4476 1.0380 1.0380 0.6493 0.6493 1.0378 1.0378 1.0090 0.9322 0.9322 0.8296 0.6385 0.6385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.57498254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83253934 PAW double counting = 19113.53897858 -18969.14436302 entropy T*S EENTRO = 0.03820238 eigenvalues EBANDS = -2134.56208791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07587005 eV energy without entropy = -383.11407243 energy(sigma->0) = -383.08860418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1366661E-02 (-0.7114873E-05) number of electron 183.9999965 magnetization augmentation part 6.1617019 magnetization Broyden mixing: rms(total) = 0.15727E-02 rms(broyden)= 0.15693E-02 rms(prec ) = 0.17887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6408 7.7302 3.9852 2.4346 2.4346 1.4997 1.4997 1.0490 1.0490 0.6492 0.6492 1.0375 1.0375 1.0937 1.0937 0.9742 0.8386 0.8386 0.6411 0.6411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.75094482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83030117 PAW double counting = 19113.30371130 -18968.90896279 entropy T*S EENTRO = 0.03827823 eigenvalues EBANDS = -2134.38546291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07723671 eV energy without entropy = -383.11551494 energy(sigma->0) = -383.08999612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6623456E-03 (-0.2150334E-05) number of electron 183.9999965 magnetization augmentation part 6.1616519 magnetization Broyden mixing: rms(total) = 0.59803E-03 rms(broyden)= 0.59579E-03 rms(prec ) = 0.71058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6972 8.1627 4.3670 2.5513 2.5513 1.6098 1.6098 1.3716 1.3716 1.0476 1.0476 0.6492 0.6492 1.0253 1.0253 0.9919 0.9919 0.8149 0.8149 0.6456 0.6456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.78387844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82865475 PAW double counting = 19112.80372812 -18968.40896898 entropy T*S EENTRO = 0.03816378 eigenvalues EBANDS = -2134.35144141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07789905 eV energy without entropy = -383.11606284 energy(sigma->0) = -383.09062032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5038749E-03 (-0.2922577E-05) number of electron 183.9999965 magnetization augmentation part 6.1616273 magnetization Broyden mixing: rms(total) = 0.90837E-03 rms(broyden)= 0.90515E-03 rms(prec ) = 0.10184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7446 8.2656 5.3033 2.6679 2.6679 2.0876 1.4095 1.4095 1.0486 1.0486 1.2793 1.2793 0.6492 0.6492 1.0171 1.0171 0.8677 0.8677 0.9081 0.9081 0.6428 0.6428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.83070325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82823798 PAW double counting = 19112.55898211 -18968.16427484 entropy T*S EENTRO = 0.03806401 eigenvalues EBANDS = -2134.30455206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07840293 eV energy without entropy = -383.11646694 energy(sigma->0) = -383.09109093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1962395E-03 (-0.9387661E-06) number of electron 183.9999965 magnetization augmentation part 6.1616372 magnetization Broyden mixing: rms(total) = 0.21216E-03 rms(broyden)= 0.20733E-03 rms(prec ) = 0.25668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7284 8.4408 5.3548 2.8029 2.5113 1.6544 1.6544 1.5502 1.5502 1.0463 1.0463 0.6492 0.6492 1.1477 1.1477 1.0077 1.0077 1.0309 0.8240 0.8240 0.8389 0.6426 0.6426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.84719161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82825059 PAW double counting = 19112.61302499 -18968.21846821 entropy T*S EENTRO = 0.03813826 eigenvalues EBANDS = -2134.28819631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07859917 eV energy without entropy = -383.11673743 energy(sigma->0) = -383.09131192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5168073E-04 (-0.2094100E-06) number of electron 183.9999965 magnetization augmentation part 6.1616356 magnetization Broyden mixing: rms(total) = 0.25364E-03 rms(broyden)= 0.25315E-03 rms(prec ) = 0.29445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7474 8.4860 5.6323 2.9457 2.6730 1.9503 1.9503 1.4507 1.4507 1.0480 1.0480 0.6492 0.6492 1.1933 1.1933 1.0007 1.0007 1.0208 1.0208 0.8408 0.8408 0.8612 0.6427 0.6427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.85846500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82822786 PAW double counting = 19112.74268096 -18968.34809233 entropy T*S EENTRO = 0.03815484 eigenvalues EBANDS = -2134.27700030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07865085 eV energy without entropy = -383.11680569 energy(sigma->0) = -383.09136913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.7558917E-04 (-0.2280328E-06) number of electron 183.9999965 magnetization augmentation part 6.1616290 magnetization Broyden mixing: rms(total) = 0.69999E-04 rms(broyden)= 0.69211E-04 rms(prec ) = 0.96065E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7777 8.6785 5.9829 3.4016 2.4622 2.4106 1.5953 1.5953 1.5611 1.5611 1.0460 1.0460 0.6492 0.6492 1.2138 1.0231 1.0231 0.9858 0.9858 0.8527 0.8527 0.9378 0.8659 0.6426 0.6426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.86621972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82818532 PAW double counting = 19112.61458779 -18968.22000967 entropy T*S EENTRO = 0.03814081 eigenvalues EBANDS = -2134.26925408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07872644 eV energy without entropy = -383.11686724 energy(sigma->0) = -383.09144004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2778866E-04 (-0.1364408E-06) number of electron 183.9999965 magnetization augmentation part 6.1616247 magnetization Broyden mixing: rms(total) = 0.20925E-03 rms(broyden)= 0.20885E-03 rms(prec ) = 0.23203E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8013 8.6963 6.2841 3.8267 2.6185 2.5224 1.8123 1.8123 1.4788 1.4788 1.0480 1.0480 0.6492 0.6492 1.0916 1.0916 1.0205 1.0205 1.0887 1.0887 0.9317 0.8282 0.8282 0.8320 0.6427 0.6427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.87137893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82813968 PAW double counting = 19112.60147050 -18968.20689333 entropy T*S EENTRO = 0.03812643 eigenvalues EBANDS = -2134.26406171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07875423 eV energy without entropy = -383.11688066 energy(sigma->0) = -383.09146304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1919616E-04 (-0.8276737E-07) number of electron 183.9999965 magnetization augmentation part 6.1616292 magnetization Broyden mixing: rms(total) = 0.81577E-04 rms(broyden)= 0.81403E-04 rms(prec ) = 0.90316E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8193 8.7880 6.6724 4.3519 2.8008 2.4080 1.9614 1.4623 1.4623 1.3626 1.3626 1.0473 1.0473 0.6492 0.6492 1.3303 1.0536 1.0536 1.1523 1.0101 1.0101 0.8360 0.8360 0.8543 0.8543 0.6427 0.6427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.87909769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82820357 PAW double counting = 19112.66086765 -18968.26629029 entropy T*S EENTRO = 0.03814187 eigenvalues EBANDS = -2134.25644166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07877342 eV energy without entropy = -383.11691529 energy(sigma->0) = -383.09148738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6129347E-05 (-0.4152570E-07) number of electron 183.9999965 magnetization augmentation part 6.1616292 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14808.55413752 -Hartree energ DENC = -21164.88217353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.82823439 PAW double counting = 19112.66001156 -18968.26543884 entropy T*S EENTRO = 0.03815295 eigenvalues EBANDS = -2134.25340921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07877955 eV energy without entropy = -383.11693250 energy(sigma->0) = -383.09149720 -------------------------------------------------------------------------------------------------------- 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 -57.5086 2 -57.3970 3 -57.9399 4 -57.6816 5 -57.3913 6 -58.0199 7 -92.9802 8 -93.4631 9 -92.9923 10 -92.7702 11 -92.7083 12 -93.2001 13 -93.5754 14 -93.1666 15 -92.6836 16 -92.9767 17 -79.3645 18 -79.6526 19 -80.4003 20 -80.2019 21 -79.6104 22 -79.9111 23 -80.5069 24 -80.3087 25 -71.9051 26 -72.1228 27 -72.1874 28 -71.9940 29 -72.5115 30 -72.1133 31 -41.6806 32 -41.5675 33 -43.4304 34 -41.2085 35 -41.1715 36 -41.2800 37 -41.7266 38 -41.7669 39 -41.6932 40 -44.7577 41 -44.7201 42 -39.6127 43 -39.8141 44 -39.7169 45 -39.8546 46 -39.6396 47 -39.7971 48 -42.8495 49 -42.8977 50 -42.9953 51 -43.0521 52 -41.8201 53 -41.7446 54 -43.6514 55 -41.4605 56 -41.2772 57 -41.4269 58 -41.8149 59 -41.8456 60 -41.7740 61 -44.8323 62 -44.7015 63 -39.7874 64 -39.9486 65 -39.6614 66 -39.5483 67 -39.9243 68 -39.8447 69 -43.3605 70 -43.3377 71 -42.7912 72 -42.8435 E-fermi : -5.0662 XC(G=0): -1.0267 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0876 2.00000 2 -24.9836 2.00000 3 -24.5328 2.00000 4 -24.4430 2.00000 5 -24.2458 2.00000 6 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-0.003 8.433 -0.002 0.005 -18.636 0.003 0.003 0.004 0.005 -0.002 8.425 -0.010 0.003 -18.620 total augmentation occupancy for first ion, spin component: 1 7.331 -3.118 0.092 0.193 -0.020 0.014 0.030 -0.004 -3.118 1.354 -0.071 -0.153 0.027 -0.008 -0.017 0.003 0.092 -0.071 1.593 -0.002 -0.009 0.138 -0.003 0.005 0.193 -0.153 -0.002 1.592 0.003 -0.003 0.132 -0.002 -0.020 0.027 -0.009 0.003 1.621 0.005 -0.002 0.126 0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.004 0.003 0.005 -0.002 0.126 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 4767.17693 4341.10386 5700.26094 603.66954 -482.24700 1216.67190 Hartree 6747.02454 6452.86090 7964.99104 539.96903 -416.14836 1189.83516 E(xc) -724.40631 -724.75520 -724.73064 0.17074 -0.36219 -0.22858 Local -13497.71634-12781.01475-15641.67395 -1142.83466 878.40858 -2412.55698 n-local -66.11922 -62.77655 -64.85828 -1.43873 1.68972 -0.68307 augment 10.85425 10.24268 10.02468 -0.18862 1.35617 -0.04406 Kinetic 2745.79878 2742.74222 2733.10915 0.52894 18.28430 8.25880 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.6246194 -8.8341006 -10.1143137 -0.1237540 0.9812238 1.2531674 in kB -0.8232734 -1.5726440 -1.8005471 -0.0220307 0.1746772 0.2230885 external PRESSURE = -1.3988215 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 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-.184E+01 0.549E+01 -.408E+01 0.112E-03 -.305E-03 0.260E-03 ----------------------------------------------------------------------------------------------- 0.350E+02 -.521E+02 -.311E+02 0.483E-12 0.568E-13 0.369E-12 -.350E+02 0.521E+02 0.311E+02 -.388E-03 0.388E-02 -.246E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.52199 10.52611 4.94223 -0.262161 0.053881 -0.039013 8.09352 7.91545 4.23583 -0.042794 -0.046921 -0.018405 4.18280 9.10231 3.46483 -0.011044 -0.001392 -0.008840 19.51789 12.85881 7.24474 -0.324517 -0.324986 0.062344 16.74676 11.63127 7.64414 0.148676 -0.389712 -0.328357 17.80116 15.50976 7.21897 -0.044826 0.071590 0.006163 8.11384 9.77495 4.31333 0.035461 0.016846 0.027566 5.12302 10.70057 3.73750 -0.053846 -0.012707 -0.023934 10.80666 10.75950 5.44958 -0.128091 -0.081879 -0.196561 13.35105 9.40212 5.23474 0.239373 0.464081 0.425105 11.28391 8.40505 7.33533 -0.046334 0.033494 -0.114348 18.31467 11.53533 6.64637 -0.302324 0.242309 0.031150 19.27183 14.56319 6.54451 -0.102801 -0.136908 0.108515 19.04721 8.43584 6.47949 -0.062464 -0.226243 -0.611235 17.06736 6.44760 5.43052 -0.486084 -0.344615 -0.928864 16.90992 7.35379 8.35077 -0.016480 -0.453360 -0.584133 8.50980 10.39508 2.83411 -0.016877 0.007931 -0.020198 9.24469 10.24688 5.41421 0.136174 0.070764 0.143996 5.85746 11.24319 2.33126 0.043881 -0.072761 0.120933 4.05005 11.90277 4.16579 0.220004 0.081758 -0.128718 17.89436 11.72414 5.05196 0.218519 0.072221 -0.068863 18.88430 10.01117 6.88368 0.066182 0.252905 0.143137 19.13715 14.30579 4.90149 0.017631 0.008160 -0.149217 20.64193 15.46827 6.75649 0.243684 0.430364 0.193584 11.79907 9.44004 6.01478 0.223737 0.035405 -0.189691 10.44227 9.19117 8.60869 -0.108519 -0.041052 -0.029951 13.72120 11.08739 5.02400 -0.138637 -0.333911 0.093162 17.63934 7.43392 6.71960 0.255530 0.623583 1.276380 17.97739 7.72070 9.64653 -0.444939 -0.250377 -0.289378 18.08565 5.18439 4.84013 0.258856 -0.059135 -0.068485 6.18475 9.96040 5.82654 -0.030631 -0.005290 0.012477 6.77601 11.54141 5.29681 0.010902 -0.031925 -0.014416 7.76613 10.84582 2.38435 -0.027124 0.013108 -0.032515 7.93501 7.45497 5.22059 -0.010385 -0.002357 0.045720 9.04382 7.53423 3.83495 0.032623 0.019533 -0.007508 7.29410 7.57623 3.56273 -0.051462 -0.078522 -0.044685 3.38591 9.23025 2.71481 0.013693 -0.024265 0.020380 3.71618 8.75891 4.40332 0.000363 -0.000460 -0.042475 4.84861 8.29695 3.11559 -0.023258 0.045622 0.008490 5.29905 11.68797 1.67833 -0.084897 0.067269 -0.093994 3.21075 11.63446 4.55577 -0.255346 -0.066952 0.112599 11.27607 11.17294 4.09299 -0.199950 -0.060529 0.096101 10.88089 11.92630 6.38308 -0.028179 -0.027481 0.011226 14.32014 8.68572 6.10705 0.049413 -0.222587 0.127467 13.43206 8.79694 3.89459 -0.139475 -0.225502 -0.330355 10.34730 7.38910 6.78778 -0.070974 -0.095004 0.016901 12.49685 7.76207 7.90574 0.084579 -0.006717 -0.014438 9.48839 9.50871 8.45411 0.000366 0.013729 0.030327 10.92354 9.79030 9.27084 0.047336 0.067055 0.052197 14.62613 11.39339 4.72090 0.736310 0.133008 -0.477251 13.42290 11.69704 5.76984 -0.116164 0.293500 0.454368 19.34949 12.87421 8.33519 0.067278 0.131137 0.055902 20.56707 12.57276 7.10695 0.169311 -0.043015 -0.172887 18.30137 12.49487 4.60196 -0.042592 -0.064031 0.117917 16.88463 11.68281 8.71875 0.140366 0.076767 0.468306 16.25299 10.67902 7.43060 -0.404260 -0.155175 0.011958 16.09205 12.43588 7.32451 -0.260587 0.341902 -0.090812 17.76694 16.51864 6.77869 0.027278 0.023649 -0.027484 17.85166 15.63653 8.31109 0.050282 -0.031302 0.037394 16.83505 15.03585 6.99562 0.023648 -0.113728 -0.038763 19.31461 15.05540 4.31140 -0.009274 0.002870 0.001139 20.65059 16.11410 7.48563 0.012914 -0.137516 -0.202933 19.34811 8.33466 5.00652 0.039699 -0.026045 0.185148 20.20527 7.99007 7.28047 0.153561 -0.194405 0.131482 15.80138 5.79640 5.90694 0.136454 0.105098 0.037008 16.80302 7.29993 4.21354 0.058550 -0.126913 0.243941 15.79132 8.31967 8.46806 -0.066221 0.127224 0.013288 16.39251 5.94942 8.50711 0.116711 0.198732 0.014372 18.14277 8.68271 9.87539 0.144285 0.608544 0.222058 18.78196 7.15137 9.84396 0.423642 -0.279722 0.114877 18.82299 5.39856 4.16344 -0.192852 -0.037798 0.185718 18.36171 4.40259 5.43501 -0.040901 0.099164 -0.072089 ----------------------------------------------------------------------------------- total drift: 0.024770 -0.040103 -0.002200 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0787795533 eV energy without entropy= -383.1169325048 energy(sigma->0) = -383.09149720 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.500 0.013 2.185 2 0.672 1.509 0.017 2.198 3 0.671 1.502 0.017 2.190 4 0.672 1.495 0.013 2.181 5 0.675 1.525 0.018 2.218 6 0.672 1.504 0.017 2.193 7 0.670 0.971 0.340 1.982 8 0.673 0.960 0.318 1.952 9 0.679 0.967 0.272 1.917 10 0.683 0.991 0.239 1.912 11 0.679 0.986 0.239 1.904 12 0.666 0.962 0.336 1.963 13 0.673 0.966 0.326 1.964 14 0.673 0.966 0.278 1.917 15 0.678 0.985 0.246 1.908 16 0.679 0.972 0.228 1.880 17 1.244 2.951 0.010 4.205 18 1.238 2.974 0.005 4.217 19 1.242 2.954 0.010 4.206 20 1.245 2.947 0.011 4.203 21 1.243 2.946 0.010 4.200 22 1.234 2.983 0.004 4.222 23 1.242 2.954 0.010 4.206 24 1.245 2.946 0.010 4.202 25 0.972 2.203 0.006 3.181 26 0.961 2.243 0.014 3.218 27 0.970 2.240 0.015 3.226 28 0.975 2.194 0.006 3.175 29 0.964 2.252 0.014 3.230 30 0.963 2.230 0.014 3.207 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.157 0.006 0.000 0.163 42 0.150 0.001 0.000 0.151 43 0.152 0.001 0.000 0.153 44 0.153 0.001 0.000 0.153 45 0.154 0.001 0.000 0.154 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.162 0.004 0.000 0.166 50 0.165 0.004 0.000 0.169 51 0.164 0.004 0.000 0.169 52 0.160 0.002 0.000 0.162 53 0.160 0.002 0.000 0.162 54 0.148 0.006 0.000 0.155 55 0.165 0.002 0.000 0.167 56 0.163 0.002 0.000 0.165 57 0.165 0.002 0.000 0.167 58 0.161 0.002 0.000 0.164 59 0.162 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.153 0.006 0.000 0.159 63 0.151 0.001 0.000 0.151 64 0.154 0.001 0.000 0.155 65 0.151 0.001 0.000 0.151 66 0.150 0.001 0.000 0.150 67 0.153 0.001 0.000 0.153 68 0.150 0.001 0.000 0.151 69 0.165 0.004 0.000 0.169 70 0.164 0.004 0.000 0.168 71 0.159 0.004 0.000 0.163 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.14 55.89 3.06 92.10 total amount of memory used by VASP MPI-rank0 563028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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): 687.491 User time (sec): 607.243 System time (sec): 80.248 Elapsed time (sec): 690.346 Maximum memory used (kb): 1304916. Average memory used (kb): N/A Minor page faults: 361350 Major page faults: 0 Voluntary context switches: 13542