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 05:39:20 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 0.219 0.526 0.331- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.271 0.396 0.284- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.644 0.481- 53 1.09 52 1.12 12 1.76 13 1.85 5 0.571 0.589 0.532- 55 1.12 57 1.27 12 1.85 6 0.592 0.776 0.480- 60 1.10 59 1.11 58 1.11 13 1.90 7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.172 0.534 0.250- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.363 0.540 0.365- 42 1.46 43 1.49 18 1.65 25 1.75 10 0.440 0.466 0.338- 45 1.48 44 1.63 25 1.74 27 2.10 11 0.377 0.420 0.494- 47 1.49 46 1.50 26 1.73 25 1.74 12 0.615 0.581 0.447- 22 1.65 21 1.76 4 1.76 5 1.85 13 0.641 0.728 0.434- 24 1.66 23 1.68 4 1.85 6 1.90 14 0.634 0.422 0.431- 64 1.47 63 1.52 22 1.63 28 1.75 15 0.568 0.322 0.360- 65 1.49 66 1.49 28 1.70 30 1.75 16 0.562 0.368 0.558- 67 1.51 68 1.52 29 1.65 28 1.83 17 0.284 0.518 0.189- 33 0.99 7 1.65 18 0.311 0.513 0.360- 9 1.65 7 1.65 19 0.197 0.563 0.158- 40 0.98 8 1.67 20 0.137 0.593 0.280- 41 0.98 8 1.66 21 0.593 0.588 0.339- 54 1.01 12 1.76 22 0.628 0.501 0.456- 14 1.63 12 1.65 23 0.638 0.714 0.324- 61 0.97 13 1.68 24 0.687 0.772 0.450- 62 0.96 13 1.66 25 0.393 0.472 0.406- 10 1.74 11 1.74 9 1.75 26 0.348 0.458 0.579- 48 1.01 49 1.02 11 1.73 27 0.433 0.566 0.300- 51 1.11 10 2.10 28 0.587 0.370 0.445- 15 1.70 14 1.75 16 1.83 29 0.598 0.386 0.637- 69 1.01 70 1.02 16 1.65 30 0.602 0.258 0.319- 71 1.02 72 1.02 15 1.75 31 0.207 0.498 0.389- 1 1.10 32 0.227 0.577 0.354- 1 1.11 33 0.260 0.542 0.160- 17 0.99 34 0.266 0.372 0.349- 2 1.10 35 0.302 0.376 0.258- 2 1.10 36 0.244 0.379 0.240- 2 1.10 37 0.114 0.462 0.183- 3 1.10 38 0.125 0.438 0.295- 3 1.10 39 0.162 0.414 0.209- 3 1.10 40 0.177 0.584 0.114- 19 0.98 41 0.108 0.581 0.306- 20 0.98 42 0.379 0.559 0.277- 9 1.46 43 0.364 0.597 0.428- 9 1.49 44 0.477 0.436 0.408- 10 1.63 45 0.451 0.435 0.251- 10 1.48 46 0.346 0.370 0.453- 11 1.50 47 0.418 0.387 0.529- 11 1.49 48 0.317 0.476 0.565- 26 1.01 49 0.364 0.491 0.621- 26 1.02 50 0.485 0.558 0.314- 51 0.423 0.586 0.367- 27 1.11 52 0.640 0.642 0.552- 4 1.12 53 0.687 0.629 0.471- 4 1.09 54 0.609 0.623 0.304- 21 1.01 55 0.566 0.589 0.606- 5 1.12 56 0.573 0.524 0.507- 57 0.541 0.622 0.490- 5 1.27 58 0.591 0.827 0.450- 6 1.11 59 0.594 0.783 0.553- 6 1.11 60 0.559 0.754 0.466- 6 1.10 61 0.643 0.753 0.285- 23 0.97 62 0.687 0.805 0.497- 24 0.96 63 0.644 0.418 0.332- 14 1.52 64 0.673 0.403 0.485- 14 1.47 65 0.526 0.290 0.392- 15 1.49 66 0.559 0.365 0.281- 15 1.49 67 0.525 0.417 0.567- 16 1.51 68 0.545 0.297 0.567- 16 1.52 69 0.603 0.434 0.657- 29 1.01 70 0.625 0.357 0.655- 29 1.02 71 0.626 0.270 0.275- 30 1.02 72 0.611 0.220 0.360- 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) 0.218647320 0.526385550 0.330661140 0.270987380 0.395635250 0.284430070 0.140415360 0.454721420 0.232492340 0.652232230 0.643684110 0.480511110 0.570864410 0.589270880 0.531814610 0.591645630 0.776498820 0.479565430 0.272153380 0.488886080 0.289650620 0.172094350 0.534184070 0.250155150 0.362929460 0.539893480 0.365198530 0.440476450 0.466066360 0.338397210 0.377223180 0.419900040 0.493538390 0.615088580 0.580648500 0.446541920 0.640860850 0.727900810 0.433987180 0.633538670 0.421944140 0.431091240 0.567813330 0.322095620 0.360380790 0.562482090 0.367742740 0.557530000 0.284350980 0.517695310 0.189224990 0.311201710 0.512760640 0.360343280 0.196762760 0.562880710 0.157869650 0.136571210 0.593306110 0.280362790 0.592714840 0.587743600 0.338737810 0.627780400 0.500960400 0.456416490 0.637763690 0.714353920 0.323730550 0.686901530 0.772328830 0.450289680 0.393324900 0.471867820 0.405886230 0.348160060 0.458395850 0.578808550 0.432603360 0.566420860 0.299852870 0.586814460 0.370329110 0.445435730 0.598170480 0.386262340 0.637338230 0.601610700 0.257861220 0.318900660 0.207320420 0.497855110 0.389308780 0.227241780 0.577167990 0.354114100 0.259996150 0.542494070 0.159947570 0.265525970 0.371778110 0.349394990 0.302488690 0.375815250 0.257841260 0.244094010 0.379356290 0.239602290 0.113836820 0.461850900 0.182767200 0.124742710 0.438068290 0.295202060 0.162318610 0.414180210 0.209432240 0.177433150 0.584226210 0.113942390 0.107817560 0.580850220 0.306010050 0.379187670 0.558627220 0.276808500 0.363568200 0.597221840 0.428226780 0.477146240 0.436241980 0.407918350 0.450558730 0.434617390 0.251499730 0.346213120 0.369988800 0.452561600 0.418172830 0.387167840 0.529187350 0.317254790 0.475886240 0.565309900 0.364156230 0.490548860 0.620509350 0.485473970 0.557941190 0.313814270 0.423151240 0.585682990 0.366951860 0.640443590 0.641635400 0.551579690 0.686774650 0.628950860 0.471023700 0.608973710 0.623406880 0.303772020 0.566138950 0.589194550 0.605839460 0.572596380 0.524108500 0.506895630 0.541068480 0.621695980 0.490061310 0.590634790 0.827212930 0.450208280 0.593764670 0.782548510 0.552731740 0.558994440 0.753504580 0.465532780 0.642995090 0.752626340 0.285332070 0.686941050 0.804922350 0.496997740 0.643587570 0.418131190 0.331738380 0.672529190 0.402633550 0.484822350 0.525966330 0.290307930 0.392441720 0.559362800 0.364991640 0.280606350 0.524711960 0.416865790 0.566945950 0.545034900 0.296872170 0.566550400 0.603171520 0.434212580 0.656746580 0.624852770 0.357496440 0.655394970 0.626293990 0.270034330 0.275491240 0.610958480 0.219758950 0.359601420 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) 0.21864732 0.52638555 0.33066114 0.27098738 0.39563525 0.28443007 0.14041536 0.45472142 0.23249234 0.65223223 0.64368411 0.48051111 0.57086441 0.58927088 0.53181461 0.59164563 0.77649882 0.47956543 0.27215338 0.48888608 0.28965062 0.17209435 0.53418407 0.25015515 0.36292946 0.53989348 0.36519853 0.44047645 0.46606636 0.33839721 0.37722318 0.41990004 0.49353839 0.61508858 0.58064850 0.44654192 0.64086085 0.72790081 0.43398718 0.63353867 0.42194414 0.43109124 0.56781333 0.32209562 0.36038079 0.56248209 0.36774274 0.55753000 0.28435098 0.51769531 0.18922499 0.31120171 0.51276064 0.36034328 0.19676276 0.56288071 0.15786965 0.13657121 0.59330611 0.28036279 0.59271484 0.58774360 0.33873781 0.62778040 0.50096040 0.45641649 0.63776369 0.71435392 0.32373055 0.68690153 0.77232883 0.45028968 0.39332490 0.47186782 0.40588623 0.34816006 0.45839585 0.57880855 0.43260336 0.56642086 0.29985287 0.58681446 0.37032911 0.44543573 0.59817048 0.38626234 0.63733823 0.60161070 0.25786122 0.31890066 0.20732042 0.49785511 0.38930878 0.22724178 0.57716799 0.35411410 0.25999615 0.54249407 0.15994757 0.26552597 0.37177811 0.34939499 0.30248869 0.37581525 0.25784126 0.24409401 0.37935629 0.23960229 0.11383682 0.46185090 0.18276720 0.12474271 0.43806829 0.29520206 0.16231861 0.41418021 0.20943224 0.17743315 0.58422621 0.11394239 0.10781756 0.58085022 0.30601005 0.37918767 0.55862722 0.27680850 0.36356820 0.59722184 0.42822678 0.47714624 0.43624198 0.40791835 0.45055873 0.43461739 0.25149973 0.34621312 0.36998880 0.45256160 0.41817283 0.38716784 0.52918735 0.31725479 0.47588624 0.56530990 0.36415623 0.49054886 0.62050935 0.48547397 0.55794119 0.31381427 0.42315124 0.58568299 0.36695186 0.64044359 0.64163540 0.55157969 0.68677465 0.62895086 0.47102370 0.60897371 0.62340688 0.30377202 0.56613895 0.58919455 0.60583946 0.57259638 0.52410850 0.50689563 0.54106848 0.62169598 0.49006131 0.59063479 0.82721293 0.45020828 0.59376467 0.78254851 0.55273174 0.55899444 0.75350458 0.46553278 0.64299509 0.75262634 0.28533207 0.68694105 0.80492235 0.49699774 0.64358757 0.41813119 0.33173838 0.67252919 0.40263355 0.48482235 0.52596633 0.29030793 0.39244172 0.55936280 0.36499164 0.28060635 0.52471196 0.41686579 0.56694595 0.54503490 0.29687217 0.56655040 0.60317152 0.43421258 0.65674658 0.62485277 0.35749644 0.65539497 0.62629399 0.27003433 0.27549124 0.61095848 0.21975895 0.35960142 position of ions in cartesian coordinates (Angst): 6.55941960 10.52771100 4.95991710 8.12962140 7.91270500 4.26645105 4.21246080 9.09442840 3.48738510 19.56696690 12.87368220 7.20766665 17.12593230 11.78541760 7.97721915 17.74936890 15.52997640 7.19348145 8.16460140 9.77772160 4.34475930 5.16283050 10.68368140 3.75232725 10.88788380 10.79786960 5.47797795 13.21429350 9.32132720 5.07595815 11.31669540 8.39800080 7.40307585 18.45265740 11.61297000 6.69812880 19.22582550 14.55801620 6.50980770 19.00616010 8.43888280 6.46636860 17.03439990 6.44191240 5.40571185 16.87446270 7.35485480 8.36295000 8.53052940 10.35390620 2.83837485 9.33605130 10.25521280 5.40514920 5.90288280 11.25761420 2.36804475 4.09713630 11.86612220 4.20544185 17.78144520 11.75487200 5.08106715 18.83341200 10.01920800 6.84624735 19.13291070 14.28707840 4.85595825 20.60704590 15.44657660 6.75434520 11.79974700 9.43735640 6.08829345 10.44480180 9.16791700 8.68212825 12.97810080 11.32841720 4.49779305 17.60443380 7.40658220 6.68153595 17.94511440 7.72524680 9.56007345 18.04832100 5.15722440 4.78350990 6.21961260 9.95710220 5.83963170 6.81725340 11.54335980 5.31171150 7.79988450 10.84988140 2.39921355 7.96577910 7.43556220 5.24092485 9.07466070 7.51630500 3.86761890 7.32282030 7.58712580 3.59403435 3.41510460 9.23701800 2.74150800 3.74228130 8.76136580 4.42803090 4.86955830 8.28360420 3.14148360 5.32299450 11.68452420 1.70913585 3.23452680 11.61700440 4.59015075 11.37563010 11.17254440 4.15212750 10.90704600 11.94443680 6.42340170 14.31438720 8.72483960 6.11877525 13.51676190 8.69234780 3.77249595 10.38639360 7.39977600 6.78842400 12.54518490 7.74335680 7.93781025 9.51764370 9.51772480 8.47964850 10.92468690 9.81097720 9.30764025 14.56421910 11.15882380 4.70721405 12.69453720 11.71365980 5.50427790 19.21330770 12.83270800 8.27369535 20.60323950 12.57901720 7.06535550 18.26921130 12.46813760 4.55658030 16.98416850 11.78389100 9.08759190 17.17789140 10.48217000 7.60343445 16.23205440 12.43391960 7.35091965 17.71904370 16.54425860 6.75312420 17.81294010 15.65097020 8.29097610 16.76983320 15.07009160 6.98299170 19.28985270 15.05252680 4.27998105 20.60823150 16.09844700 7.45496610 19.30762710 8.36262380 4.97607570 20.17587570 8.05267100 7.27233525 15.77898990 5.80615860 5.88662580 16.78088400 7.29983280 4.20909525 15.74135880 8.33731580 8.50418925 16.35104700 5.93744340 8.49825600 18.09514560 8.68425160 9.85119870 18.74558310 7.14992880 9.83092455 18.78881970 5.40068660 4.13236860 18.32875440 4.39517900 5.39402130 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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 2388 Maximum index for augmentation-charges 1420 (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) : 0.1433164E+04 (-0.4413305E+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 = 14729.39773363 -Hartree energ DENC = -20269.11942310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.19334542 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03433737 eigenvalues EBANDS = -1096.19180085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1433.16414465 eV energy without entropy = 1433.12980729 energy(sigma->0) = 1433.15269886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1196478E+04 (-0.1124195E+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 = 14729.39773363 -Hartree energ DENC = -20269.11942310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.19334542 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02456649 eigenvalues EBANDS = -2292.65986490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 236.68630972 eV energy without entropy = 236.66174323 energy(sigma->0) = 236.67812089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5884109E+03 (-0.5839619E+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 = 14729.39773363 -Hartree energ DENC = -20269.11942310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.19334542 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2881.05782232 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.72461837 eV energy without entropy = -351.73621419 energy(sigma->0) = -351.72848365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7113548E+02 (-0.7070955E+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 = 14729.39773363 -Hartree energ DENC = -20269.11942310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.19334542 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2952.19330343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -422.86009949 eV energy without entropy = -422.87169530 energy(sigma->0) = -422.86396476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1766316E+01 (-0.1761503E+01) number of electron 183.9999976 magnetization augmentation part 8.1206613 magnetization Broyden mixing: rms(total) = 0.41968E+01 rms(broyden)= 0.41944E+01 rms(prec ) = 0.43553E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -20269.11942310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.19334542 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2953.95961902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.62641508 eV energy without entropy = -424.63801089 energy(sigma->0) = -424.63028035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4389735E+02 (-0.1478899E+02) number of electron 183.9999985 magnetization augmentation part 6.1841872 magnetization Broyden mixing: rms(total) = 0.20624E+01 rms(broyden)= 0.20615E+01 rms(prec ) = 0.20997E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1259 1.1259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -20688.93014435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.71871764 PAW double counting = 10020.93741407 -9875.24858049 entropy T*S EENTRO = 0.01553698 eigenvalues EBANDS = -2509.86145206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.72906898 eV energy without entropy = -380.74460596 energy(sigma->0) = -380.73424798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3307992E+01 (-0.1179657E+01) number of electron 183.9999987 magnetization augmentation part 5.9533607 magnetization Broyden mixing: rms(total) = 0.10279E+01 rms(broyden)= 0.10277E+01 rms(prec ) = 0.10538E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 1.2642 1.2642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -20816.35144248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.96523525 PAW double counting = 14626.91588998 -14481.76562406 entropy T*S EENTRO = 0.02918800 eigenvalues EBANDS = -2385.85376307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.42107715 eV energy without entropy = -377.45026515 energy(sigma->0) = -377.43080648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1419673E+01 (-0.2601194E+00) number of electron 183.9999986 magnetization augmentation part 6.0170541 magnetization Broyden mixing: rms(total) = 0.43680E+00 rms(broyden)= 0.43675E+00 rms(prec ) = 0.45523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 2.2565 1.0573 1.0573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -20893.54270110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.02362130 PAW double counting = 16854.12302155 -16709.17145189 entropy T*S EENTRO = 0.01205223 eigenvalues EBANDS = -2311.08538514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.00140382 eV energy without entropy = -376.01345605 energy(sigma->0) = -376.00542123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5547240E+00 (-0.7063768E-01) number of electron 183.9999986 magnetization augmentation part 6.0077245 magnetization Broyden mixing: rms(total) = 0.97343E-01 rms(broyden)= 0.97279E-01 rms(prec ) = 0.11770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3667 2.2844 1.0362 1.0362 1.1100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -20974.09855911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.95782151 PAW double counting = 18499.42485068 -18354.70339601 entropy T*S EENTRO = 0.01286607 eigenvalues EBANDS = -2233.67970218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.44667981 eV energy without entropy = -375.45954588 energy(sigma->0) = -375.45096850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.6359460E-01 (-0.1155401E-01) number of electron 183.9999986 magnetization augmentation part 5.9913356 magnetization Broyden mixing: rms(total) = 0.68927E-01 rms(broyden)= 0.68907E-01 rms(prec ) = 0.85793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3537 2.2293 1.4977 1.0825 1.0825 0.8764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -20997.53537252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.59738190 PAW double counting = 18576.38574486 -18431.64236548 entropy T*S EENTRO = 0.01449328 eigenvalues EBANDS = -2210.84240649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38308521 eV energy without entropy = -375.39757850 energy(sigma->0) = -375.38791631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3162942E-01 (-0.2326840E-02) number of electron 183.9999986 magnetization augmentation part 5.9890349 magnetization Broyden mixing: rms(total) = 0.39770E-01 rms(broyden)= 0.39763E-01 rms(prec ) = 0.56676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.2413 2.2413 0.9342 0.9342 1.0860 1.0860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21015.63009926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.89781554 PAW double counting = 18565.59004043 -18420.77952582 entropy T*S EENTRO = 0.01416415 eigenvalues EBANDS = -2193.08329006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.35145579 eV energy without entropy = -375.36561994 energy(sigma->0) = -375.35617718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2160945E-01 (-0.1317542E-02) number of electron 183.9999986 magnetization augmentation part 5.9877606 magnetization Broyden mixing: rms(total) = 0.21384E-01 rms(broyden)= 0.21380E-01 rms(prec ) = 0.35872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 2.8957 2.5110 0.9484 1.0998 1.0998 1.0195 1.0195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21036.78179348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.25237055 PAW double counting = 18550.82169112 -18405.96463915 entropy T*S EENTRO = 0.01493430 eigenvalues EBANDS = -2172.31184891 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.32984634 eV energy without entropy = -375.34478064 energy(sigma->0) = -375.33482444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3332473E-02 (-0.1720580E-02) number of electron 183.9999986 magnetization augmentation part 5.9851238 magnetization Broyden mixing: rms(total) = 0.14297E-01 rms(broyden)= 0.14290E-01 rms(prec ) = 0.22856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5288 3.2164 2.5009 1.2739 1.2739 1.0471 1.0471 0.9357 0.9357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21057.67097998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.53391427 PAW double counting = 18522.30845072 -18377.41796394 entropy T*S EENTRO = 0.01558312 eigenvalues EBANDS = -2151.73495729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.32651387 eV energy without entropy = -375.34209699 energy(sigma->0) = -375.33170824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1245916E-01 (-0.8051289E-03) number of electron 183.9999986 magnetization augmentation part 5.9846505 magnetization Broyden mixing: rms(total) = 0.96949E-02 rms(broyden)= 0.96875E-02 rms(prec ) = 0.14883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 4.0206 2.4636 1.9629 1.0719 1.0719 1.1847 1.1847 0.9343 0.9343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21069.82068971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.62417695 PAW double counting = 18501.92181451 -18357.02114688 entropy T*S EENTRO = 0.01545277 eigenvalues EBANDS = -2139.69801989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.33897302 eV energy without entropy = -375.35442580 energy(sigma->0) = -375.34412395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1170535E-01 (-0.3386019E-03) number of electron 183.9999986 magnetization augmentation part 5.9839598 magnetization Broyden mixing: rms(total) = 0.55513E-02 rms(broyden)= 0.55478E-02 rms(prec ) = 0.83257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7421 5.1999 2.5225 2.4038 1.1221 1.1221 1.0833 1.0833 0.9059 0.9892 0.9892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21079.99218286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69741767 PAW double counting = 18493.13169446 -18348.22618328 entropy T*S EENTRO = 0.01506732 eigenvalues EBANDS = -2129.61593092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.35067837 eV energy without entropy = -375.36574570 energy(sigma->0) = -375.35570082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8123243E-02 (-0.1476515E-03) number of electron 183.9999986 magnetization augmentation part 5.9836967 magnetization Broyden mixing: rms(total) = 0.45368E-02 rms(broyden)= 0.45350E-02 rms(prec ) = 0.60641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7214 5.5160 2.6563 2.4173 1.2468 1.2468 1.0288 1.0288 1.1164 0.9175 0.9175 0.8428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21084.50480958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.71801270 PAW double counting = 18492.76933309 -18347.86197744 entropy T*S EENTRO = 0.01452755 eigenvalues EBANDS = -2125.13332717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.35880162 eV energy without entropy = -375.37332917 energy(sigma->0) = -375.36364414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7883309E-02 (-0.5049819E-04) number of electron 183.9999987 magnetization augmentation part 5.9839030 magnetization Broyden mixing: rms(total) = 0.32982E-02 rms(broyden)= 0.32971E-02 rms(prec ) = 0.44341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7911 5.9788 3.0415 2.4082 1.7941 1.3349 1.0302 1.0302 1.0196 1.0196 0.9284 0.9538 0.9538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21085.79981665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.70843487 PAW double counting = 18498.59720716 -18353.68922673 entropy T*S EENTRO = 0.01406758 eigenvalues EBANDS = -2123.83679038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.36668493 eV energy without entropy = -375.38075251 energy(sigma->0) = -375.37137412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8175459E-02 (-0.5550343E-04) number of electron 183.9999987 magnetization augmentation part 5.9835735 magnetization Broyden mixing: rms(total) = 0.17943E-02 rms(broyden)= 0.17935E-02 rms(prec ) = 0.25502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8517 6.8840 3.3297 2.3185 2.3185 1.2331 1.2331 0.8607 0.9532 0.9532 1.0066 1.0066 0.9871 0.9871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21087.24159348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.70258374 PAW double counting = 18506.38692909 -18361.47870564 entropy T*S EENTRO = 0.01355543 eigenvalues EBANDS = -2122.39706876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.37486039 eV energy without entropy = -375.38841582 energy(sigma->0) = -375.37937886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3320346E-02 (-0.1856823E-04) number of electron 183.9999987 magnetization augmentation part 5.9834847 magnetization Broyden mixing: rms(total) = 0.14471E-02 rms(broyden)= 0.14464E-02 rms(prec ) = 0.19308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8512 7.0715 3.5383 2.3465 2.3465 1.4237 1.4237 1.0188 1.0188 1.0506 1.0506 0.9057 0.9057 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21087.84043276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69758280 PAW double counting = 18506.63385993 -18361.72467775 entropy T*S EENTRO = 0.01329161 eigenvalues EBANDS = -2121.79724379 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.37818073 eV energy without entropy = -375.39147234 energy(sigma->0) = -375.38261127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2157567E-02 (-0.1002370E-04) number of electron 183.9999987 magnetization augmentation part 5.9834486 magnetization Broyden mixing: rms(total) = 0.93664E-03 rms(broyden)= 0.93608E-03 rms(prec ) = 0.12952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9041 7.5803 4.2352 2.4431 2.4431 1.5457 1.3258 1.3258 0.9391 0.9391 1.0367 1.0367 1.0144 1.0144 0.8410 0.8410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21088.09293357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69423722 PAW double counting = 18505.46614913 -18360.55712200 entropy T*S EENTRO = 0.01310825 eigenvalues EBANDS = -2121.54321655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38033830 eV energy without entropy = -375.39344655 energy(sigma->0) = -375.38470772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1269678E-02 (-0.6217945E-05) number of electron 183.9999987 magnetization augmentation part 5.9833680 magnetization Broyden mixing: rms(total) = 0.71135E-03 rms(broyden)= 0.71109E-03 rms(prec ) = 0.94086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9225 7.8837 4.6458 2.5485 2.5485 1.6161 1.6161 0.9800 0.9800 1.0572 1.0572 1.0837 1.0837 1.0402 0.8520 0.8833 0.8833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21088.34105057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69358249 PAW double counting = 18506.10062210 -18361.19189864 entropy T*S EENTRO = 0.01293531 eigenvalues EBANDS = -2121.29523789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38160798 eV energy without entropy = -375.39454329 energy(sigma->0) = -375.38591975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.5525596E-03 (-0.3222837E-05) number of electron 183.9999987 magnetization augmentation part 5.9834341 magnetization Broyden mixing: rms(total) = 0.44932E-03 rms(broyden)= 0.44891E-03 rms(prec ) = 0.62691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9591 8.2304 5.1824 2.6231 2.6231 1.9650 1.3377 1.3377 1.1770 1.1770 0.9790 0.9790 1.0011 1.0011 0.8993 0.8993 0.9463 0.9463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21088.41574441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69200482 PAW double counting = 18505.17242029 -18360.26340266 entropy T*S EENTRO = 0.01282239 eigenvalues EBANDS = -2121.21970019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38216054 eV energy without entropy = -375.39498293 energy(sigma->0) = -375.38643467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2932319E-03 (-0.1204243E-05) number of electron 183.9999987 magnetization augmentation part 5.9833902 magnetization Broyden mixing: rms(total) = 0.32062E-03 rms(broyden)= 0.32039E-03 rms(prec ) = 0.44413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9509 8.4249 5.4554 2.7393 2.5868 2.0424 1.4610 1.4610 1.0604 1.0604 1.0665 1.0665 1.1517 0.9228 0.9228 0.9005 0.9005 0.9470 0.9470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21088.47445506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69180223 PAW double counting = 18504.93533143 -18360.02639395 entropy T*S EENTRO = 0.01274460 eigenvalues EBANDS = -2121.16092226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38245377 eV energy without entropy = -375.39519837 energy(sigma->0) = -375.38670197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1073681E-03 (-0.5930445E-06) number of electron 183.9999987 magnetization augmentation part 5.9833823 magnetization Broyden mixing: rms(total) = 0.23788E-03 rms(broyden)= 0.23777E-03 rms(prec ) = 0.33529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9605 8.6085 5.7393 3.0349 2.4180 2.4180 1.5090 1.5090 1.1813 1.1813 0.9799 0.9799 1.2002 0.9429 0.9429 0.9682 0.9682 0.8999 0.8839 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21088.51206814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69184989 PAW double counting = 18504.97402255 -18360.06508469 entropy T*S EENTRO = 0.01269997 eigenvalues EBANDS = -2121.12341994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38256114 eV energy without entropy = -375.39526111 energy(sigma->0) = -375.38679446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9177670E-04 (-0.5052422E-06) number of electron 183.9999987 magnetization augmentation part 5.9833745 magnetization Broyden mixing: rms(total) = 0.16341E-03 rms(broyden)= 0.16326E-03 rms(prec ) = 0.22453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9982 8.8179 6.2421 3.6307 2.4254 2.4254 1.5318 1.5318 1.3911 1.1016 1.1016 1.0304 1.0304 1.2048 0.9337 0.9337 0.9959 0.9959 0.8613 0.8891 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21088.55397345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69215803 PAW double counting = 18504.92029799 -18360.01138411 entropy T*S EENTRO = 0.01265151 eigenvalues EBANDS = -2121.08184210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38265291 eV energy without entropy = -375.39530443 energy(sigma->0) = -375.38687008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3497519E-04 (-0.3785413E-06) number of electron 183.9999987 magnetization augmentation part 5.9833640 magnetization Broyden mixing: rms(total) = 0.17284E-03 rms(broyden)= 0.17277E-03 rms(prec ) = 0.20338E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0082 8.8910 6.6977 4.0186 2.4987 2.4987 1.7123 1.4854 1.4854 1.1351 1.1351 0.9681 0.9681 1.2093 0.9847 0.9847 1.0958 0.9342 0.8845 0.8845 0.8506 0.8506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21088.57445868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69223296 PAW double counting = 18504.83343474 -18359.92445452 entropy T*S EENTRO = 0.01262116 eigenvalues EBANDS = -2121.06150277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38268789 eV energy without entropy = -375.39530905 energy(sigma->0) = -375.38689494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1801732E-04 (-0.1780405E-06) number of electron 183.9999987 magnetization augmentation part 5.9833580 magnetization Broyden mixing: rms(total) = 0.89714E-04 rms(broyden)= 0.89663E-04 rms(prec ) = 0.11432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0543 9.1236 7.1252 4.4484 2.7465 2.5141 1.9786 1.2634 1.2634 1.3753 1.3753 1.3287 0.9884 0.9884 1.1088 1.1088 0.9348 0.9348 0.9700 0.9700 0.8819 0.8827 0.8827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21088.58294182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69222011 PAW double counting = 18504.90628290 -18359.99724234 entropy T*S EENTRO = 0.01260305 eigenvalues EBANDS = -2121.05306704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38270591 eV energy without entropy = -375.39530896 energy(sigma->0) = -375.38690692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1419387E-04 (-0.1438671E-06) number of electron 183.9999987 magnetization augmentation part 5.9833672 magnetization Broyden mixing: rms(total) = 0.63625E-04 rms(broyden)= 0.63560E-04 rms(prec ) = 0.77905E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0825 9.3678 7.3963 4.8572 2.9518 2.5609 2.1318 1.5362 1.5362 1.2272 1.2272 1.5516 0.9791 0.9791 1.1302 1.1302 0.9317 0.9317 0.9850 0.9850 0.8763 0.8763 0.9198 0.8291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21088.58748746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69205522 PAW double counting = 18504.99006349 -18360.08096963 entropy T*S EENTRO = 0.01258863 eigenvalues EBANDS = -2121.04840958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38272010 eV energy without entropy = -375.39530873 energy(sigma->0) = -375.38691631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9886731E-05 (-0.7311980E-07) number of electron 183.9999987 magnetization augmentation part 5.9833672 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14729.39773363 -Hartree energ DENC = -21088.59208031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.69207956 PAW double counting = 18505.01809054 -18360.10900051 entropy T*S EENTRO = 0.01258039 eigenvalues EBANDS = -2121.04383889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.38272999 eV energy without entropy = -375.39531038 energy(sigma->0) = -375.38692345 -------------------------------------------------------------------------------------------------------- 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 -57.4836 2 -57.3725 3 -57.9568 4 -57.6835 5 -57.7371 6 -58.0555 7 -92.9558 8 -93.4253 9 -93.0621 10 -93.5889 11 -92.8828 12 -93.3454 13 -93.6634 14 -93.2761 15 -92.6625 16 -93.0865 17 -79.2905 18 -79.5576 19 -80.4236 20 -80.1957 21 -79.2674 22 -80.0756 23 -80.4233 24 -80.2064 25 -72.0974 26 -72.3919 27 -72.8358 28 -72.0487 29 -72.8246 30 -72.1553 31 -41.6558 32 -41.5449 33 -43.2917 34 -41.1823 35 -41.1555 36 -41.2468 37 -41.7650 38 -41.7947 39 -41.7206 40 -44.6723 41 -44.5688 42 -40.4267 43 -40.0599 44 -39.4991 45 -40.5412 46 -39.6639 47 -40.0105 48 -43.1203 49 -43.0682 50 -40.0409 51 -42.4796 52 -41.8462 53 -41.9155 54 -43.0234 55 -41.4467 56 -40.7307 57 -40.3648 58 -41.7677 59 -41.7744 60 -41.6597 61 -44.7403 62 -44.8179 63 -39.7199 64 -40.0837 65 -39.7509 66 -39.5887 67 -39.9064 68 -39.8812 69 -43.5439 70 -43.4643 71 -42.8923 72 -42.9106 E-fermi : -4.7879 XC(G=0): -1.0325 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0031 2.00000 2 -24.9739 2.00000 3 -24.4836 2.00000 4 -24.3947 2.00000 5 -24.2923 2.00000 6 -23.9496 2.00000 7 -23.4253 2.00000 8 -23.2109 2.00000 9 -21.0777 2.00000 10 -20.6258 2.00000 11 -20.3083 2.00000 12 -20.1430 2.00000 13 -19.5962 2.00000 14 -18.7750 2.00000 15 -17.5238 2.00000 16 -17.2016 2.00000 17 -16.8634 2.00000 18 -16.6745 2.00000 19 -16.2453 2.00000 20 -15.7619 2.00000 21 -13.7365 2.00000 22 -13.5774 2.00000 23 -13.4871 2.00000 24 -13.2491 2.00000 25 -12.9982 2.00000 26 -12.8156 2.00000 27 -12.4858 2.00000 28 -12.4640 2.00000 29 -12.1680 2.00000 30 -12.1224 2.00000 31 -11.9407 2.00000 32 -11.4580 2.00000 33 -11.4436 2.00000 34 -11.4325 2.00000 35 -11.2820 2.00000 36 -10.6891 2.00000 37 -10.6482 2.00000 38 -10.5392 2.00000 39 -10.1681 2.00000 40 -10.0517 2.00000 41 -10.0179 2.00000 42 -9.9319 2.00000 43 -9.8344 2.00000 44 -9.8064 2.00000 45 -9.7878 2.00000 46 -9.6200 2.00000 47 -9.6134 2.00000 48 -9.5029 2.00000 49 -9.4436 2.00000 50 -9.4228 2.00000 51 -9.3409 2.00000 52 -9.2161 2.00000 53 -9.1809 2.00000 54 -9.0212 2.00000 55 -9.0078 2.00000 56 -8.8626 2.00000 57 -8.7075 2.00000 58 -8.6339 2.00000 59 -8.6247 2.00000 60 -8.4332 2.00000 61 -8.3111 2.00000 62 -8.2396 2.00000 63 -8.1970 2.00000 64 -8.1697 2.00000 65 -8.0311 2.00000 66 -7.9312 2.00000 67 -7.8553 2.00000 68 -7.8136 2.00000 69 -7.7429 2.00000 70 -7.6156 2.00000 71 -7.4867 2.00000 72 -7.4226 2.00000 73 -7.3388 2.00000 74 -7.1902 2.00000 75 -7.0866 2.00000 76 -6.9816 2.00000 77 -6.9382 2.00000 78 -6.9090 2.00000 79 -6.7168 2.00000 80 -6.6913 2.00000 81 -6.5901 2.00000 82 -6.5771 2.00000 83 -6.3617 2.00000 84 -6.2895 2.00000 85 -6.2422 2.00000 86 -5.9350 2.00000 87 -5.7770 2.00000 88 -5.6699 2.00000 89 -5.5234 2.00000 90 -5.3321 2.00082 91 -5.3022 2.00167 92 -4.9552 1.99751 93 -1.4658 -0.00000 94 -0.7928 -0.00000 95 -0.7562 -0.00000 96 -0.5369 -0.00000 97 -0.4325 -0.00000 98 -0.3133 -0.00000 99 -0.1892 -0.00000 100 -0.0475 -0.00000 101 -0.0406 -0.00000 102 0.0888 -0.00000 103 0.1812 -0.00000 104 0.1978 -0.00000 105 0.2492 -0.00000 106 0.2989 -0.00000 107 0.3763 -0.00000 108 0.4002 -0.00000 109 0.4427 -0.00000 110 0.4509 -0.00000 111 0.5175 -0.00000 112 0.5534 0.00000 113 0.6500 0.00000 114 0.6781 0.00000 115 0.6933 0.00000 116 0.7067 0.00000 117 0.7438 0.00000 118 0.7860 0.00000 119 0.7970 0.00000 120 0.8247 0.00000 121 0.8467 0.00000 122 0.8852 0.00000 123 0.9015 0.00000 124 0.9126 0.00000 125 0.9777 0.00000 126 1.0084 0.00000 127 1.0472 0.00000 128 1.0638 0.00000 129 1.0853 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.529 17.989 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.311 0.002 -0.003 8.435 -0.003 0.005 0.003 0.004 0.002 -4.308 0.001 -0.003 8.430 -0.002 -0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423 -0.004 -0.005 8.435 -0.003 0.005 -18.639 0.005 -0.010 -0.010 -0.014 -0.003 8.430 -0.002 0.005 -18.630 0.003 0.003 0.004 0.005 -0.002 8.423 -0.010 0.003 -18.616 total augmentation occupancy for first ion, spin component: 1 7.321 -3.112 0.090 0.193 -0.025 0.013 0.030 -0.004 -3.112 1.351 -0.068 -0.154 0.025 -0.007 -0.017 0.002 0.090 -0.068 1.592 -0.003 -0.007 0.138 -0.003 0.006 0.193 -0.154 -0.003 1.592 0.006 -0.003 0.132 -0.001 -0.025 0.025 -0.007 0.006 1.617 0.006 -0.001 0.126 0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000 -0.004 0.002 0.006 -0.001 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 4490.15793 4335.89880 5903.32871 551.69485 -521.22123 1125.38041 Hartree 6496.06468 6473.97015 8118.55445 518.82234 -459.61466 1118.95209 E(xc) -720.43337 -721.24675 -721.18695 -0.06876 -0.52695 -0.37545 Local -12968.35951-12807.02966-15995.23300 -1074.80458 961.89952 -2245.97052 n-local -56.42595 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5.24092 -0.024556 0.022527 0.120827 9.07466 7.51631 3.86762 0.026408 0.047021 -0.054170 7.32282 7.58713 3.59403 -0.017680 -0.053214 -0.061905 3.41510 9.23702 2.74151 0.004838 -0.057931 -0.009763 3.74228 8.76137 4.42803 0.018643 0.011854 -0.044950 4.86956 8.28360 3.14148 -0.018576 -0.023508 -0.032947 5.32299 11.68452 1.70914 0.182837 -0.099611 0.145476 3.23453 11.61700 4.59015 0.383310 0.063156 -0.179927 11.37563 11.17254 4.15213 -0.787138 0.361655 -0.823084 10.90705 11.94444 6.42340 -0.015937 0.072619 0.182167 14.31439 8.72484 6.11878 -0.869170 0.699747 -1.190600 13.51676 8.69235 3.77250 -0.462424 -0.229907 -0.235240 10.38639 7.39978 6.78842 0.007059 -0.099211 0.261676 12.54518 7.74336 7.93781 -0.002836 0.064405 0.033810 9.51764 9.51772 8.47965 -0.318735 0.062325 -0.064988 10.92469 9.81098 9.30764 0.054397 -0.008696 0.053415 14.56422 11.15882 4.70721 -2.839899 0.640056 -0.087451 12.69454 11.71366 5.50428 1.477339 -0.160047 -1.613778 19.21331 12.83271 8.27370 1.006657 0.329678 -0.471382 20.60324 12.57902 7.06536 0.624643 0.369906 0.142993 18.26921 12.46814 4.55658 -0.730713 -0.774329 0.834831 16.98417 11.78389 9.08759 0.496274 0.215437 -0.909144 17.17789 10.48217 7.60343 -2.041130 3.067883 1.499492 16.23205 12.43392 7.35092 1.836291 -2.109139 1.923118 17.71904 16.54426 6.75312 0.102750 -0.136629 0.019403 17.81294 15.65097 8.29098 0.066762 -0.040680 -0.133835 16.76983 15.07009 6.98299 0.144348 -0.097052 -0.039547 19.28985 15.05253 4.27998 -0.016942 0.004107 -0.025147 20.60823 16.09845 7.45497 0.008223 0.471007 0.426099 19.30763 8.36262 4.97608 0.032602 -0.096187 0.421237 20.17588 8.05267 7.27234 0.186517 -0.334240 0.180969 15.77899 5.80616 5.88663 -0.064192 -0.054081 0.063127 16.78088 7.29983 4.20910 -0.004661 -0.037892 0.009901 15.74136 8.33732 8.50419 0.240028 -0.137869 -0.133570 16.35105 5.93744 8.49826 0.179297 0.369170 0.033342 18.09515 8.68425 9.85120 -0.053787 0.146370 0.094929 18.74558 7.14993 9.83092 -0.229121 0.067675 -0.122512 18.78882 5.40069 4.13237 0.093492 -0.021147 -0.033063 18.32875 4.39518 5.39402 0.075244 -0.085026 0.009037 ----------------------------------------------------------------------------------- total drift: -0.009194 -0.009830 0.012200 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -375.3827299862 eV energy without entropy= -375.3953103799 energy(sigma->0) = -375.38692345 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.184 2 0.673 1.507 0.017 2.197 3 0.672 1.504 0.017 2.193 4 0.681 1.529 0.014 2.224 5 0.665 1.374 0.011 2.050 6 0.670 1.492 0.017 2.178 7 0.668 0.965 0.336 1.969 8 0.674 0.969 0.327 1.969 9 0.685 0.979 0.288 1.952 10 0.682 0.868 0.171 1.721 11 0.680 0.984 0.234 1.898 12 0.666 0.957 0.343 1.966 13 0.670 0.952 0.316 1.938 14 0.672 0.960 0.274 1.906 15 0.680 0.994 0.248 1.922 16 0.681 0.981 0.239 1.901 17 1.243 2.947 0.010 4.201 18 1.238 2.974 0.005 4.216 19 1.243 2.949 0.010 4.202 20 1.244 2.947 0.010 4.201 21 1.250 2.884 0.009 4.143 22 1.236 2.988 0.005 4.228 23 1.244 2.946 0.010 4.200 24 1.245 2.955 0.011 4.211 25 0.979 2.195 0.007 3.180 26 0.965 2.233 0.014 3.212 27 1.089 1.823 0.011 2.924 28 0.976 2.184 0.006 3.165 29 0.963 2.270 0.014 3.247 30 0.966 2.224 0.014 3.203 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.165 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 0.164 40 0.153 0.006 0.000 0.159 41 0.152 0.006 0.000 0.158 42 0.150 0.001 0.000 0.152 43 0.153 0.001 0.000 0.154 44 0.137 0.000 0.000 0.137 45 0.150 0.001 0.000 0.150 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.151 48 0.162 0.004 0.000 0.167 49 0.161 0.004 0.000 0.165 50 0.106 0.000 0.000 0.107 51 0.146 0.003 0.000 0.149 52 0.154 0.002 0.000 0.156 53 0.161 0.002 0.000 0.164 54 0.142 0.005 0.000 0.147 55 0.154 0.002 0.000 0.156 56 0.127 0.001 0.000 0.128 57 0.133 0.001 0.000 0.135 58 0.160 0.002 0.000 0.162 59 0.160 0.002 0.000 0.163 60 0.160 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.159 0.006 0.000 0.165 63 0.149 0.001 0.000 0.150 64 0.155 0.001 0.000 0.155 65 0.152 0.001 0.000 0.153 66 0.151 0.001 0.000 0.152 67 0.149 0.001 0.000 0.150 68 0.149 0.001 0.000 0.149 69 0.161 0.004 0.000 0.165 70 0.159 0.004 0.000 0.163 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.09 55.13 3.01 91.23 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. 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): 655.178 User time (sec): 586.187 System time (sec): 68.991 Elapsed time (sec): 656.972 Maximum memory used (kb): 1290696. Average memory used (kb): N/A Minor page faults: 366791 Major page faults: 0 Voluntary context switches: 12871