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 11:48:54 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 0.226 0.524 0.348- 31 1.10 32 1.10 8 1.83 7 1.84 2 0.281 0.394 0.302- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.151 0.453 0.250- 37 1.10 39 1.10 38 1.10 8 1.86 4 0.665 0.654 0.465- 53 1.08 52 1.10 13 1.95 12 2.03 5 0.583 0.577 0.559- 57 1.07 55 1.09 56 1.14 12 1.99 6 0.586 0.773 0.462- 59 1.10 60 1.10 58 1.10 13 1.92 7 0.278 0.486 0.307- 17 1.66 18 1.68 1 1.84 2 1.86 8 0.181 0.534 0.267- 20 1.66 19 1.68 1 1.83 3 1.86 9 0.364 0.532 0.383- 43 1.40 18 1.65 25 1.77 10 0.439 0.465 0.317- 44 1.48 45 1.70 27 1.75 25 1.90 11 0.383 0.411 0.504- 46 1.43 47 1.47 26 1.74 25 1.84 12 0.619 0.580 0.448- 22 1.72 21 1.73 5 1.99 4 2.03 13 0.640 0.736 0.415- 24 1.64 23 1.66 6 1.92 4 1.95 14 0.628 0.422 0.413- 64 1.46 63 1.49 22 1.62 28 1.78 15 0.558 0.326 0.344- 66 1.49 65 1.50 30 1.74 28 1.78 16 0.555 0.369 0.541- 67 1.49 68 1.51 29 1.72 28 1.77 17 0.294 0.515 0.209- 33 0.98 7 1.66 18 0.310 0.517 0.390- 9 1.65 7 1.68 19 0.207 0.561 0.175- 40 0.97 8 1.68 20 0.145 0.594 0.297- 41 0.97 8 1.66 21 0.580 0.597 0.366- 54 1.00 12 1.73 22 0.639 0.499 0.437- 14 1.62 12 1.72 23 0.630 0.721 0.308- 61 0.96 13 1.66 24 0.677 0.795 0.423- 62 0.96 13 1.64 25 0.391 0.454 0.397- 9 1.77 11 1.84 10 1.90 26 0.359 0.457 0.590- 48 1.01 49 1.01 11 1.74 27 0.423 0.537 0.259- 50 1.06 10 1.75 28 0.578 0.378 0.432- 16 1.77 14 1.78 15 1.78 29 0.592 0.385 0.625- 70 1.00 69 1.01 16 1.72 30 0.591 0.262 0.304- 72 1.02 71 1.02 15 1.74 31 0.217 0.496 0.408- 1 1.10 32 0.238 0.574 0.371- 1 1.10 33 0.271 0.541 0.177- 17 0.98 34 0.276 0.371 0.367- 2 1.10 35 0.313 0.375 0.275- 2 1.10 36 0.255 0.376 0.256- 2 1.10 37 0.125 0.459 0.200- 3 1.10 38 0.136 0.436 0.313- 3 1.10 39 0.174 0.413 0.227- 3 1.10 40 0.188 0.583 0.131- 19 0.97 41 0.118 0.579 0.325- 20 0.97 42 0.370 0.559 0.273- 43 0.376 0.585 0.440- 9 1.40 44 0.480 0.470 0.373- 10 1.48 45 0.439 0.393 0.257- 10 1.70 46 0.353 0.357 0.487- 11 1.43 47 0.426 0.388 0.541- 11 1.47 48 0.328 0.473 0.587- 26 1.01 49 0.376 0.485 0.635- 26 1.01 50 0.438 0.578 0.293- 27 1.06 51 0.358 0.614 0.268- 52 0.660 0.656 0.538- 4 1.10 53 0.701 0.658 0.470- 4 1.08 54 0.588 0.621 0.310- 21 1.00 55 0.596 0.617 0.600- 5 1.09 56 0.588 0.533 0.608- 5 1.14 57 0.550 0.575 0.533- 5 1.07 58 0.583 0.823 0.432- 6 1.10 59 0.584 0.782 0.534- 6 1.10 60 0.554 0.750 0.445- 6 1.10 61 0.631 0.756 0.264- 23 0.96 62 0.680 0.818 0.479- 24 0.96 63 0.633 0.415 0.315- 14 1.49 64 0.665 0.392 0.465- 14 1.46 65 0.516 0.292 0.376- 15 1.50 66 0.548 0.367 0.264- 15 1.49 67 0.519 0.418 0.561- 16 1.49 68 0.536 0.299 0.548- 16 1.51 69 0.594 0.433 0.643- 29 1.01 70 0.620 0.359 0.641- 29 1.00 71 0.615 0.272 0.258- 30 1.02 72 0.600 0.221 0.341- 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) 0.226094710 0.524301990 0.347946950 0.281308940 0.393662610 0.301795170 0.151114410 0.452931920 0.249709160 0.664707110 0.653835850 0.465368110 0.583332520 0.576655720 0.558982280 0.585704560 0.773188910 0.462224880 0.278151600 0.486445740 0.307131370 0.180854970 0.533722050 0.267484550 0.363925850 0.532426190 0.382790820 0.438975790 0.464797240 0.317130730 0.382907360 0.410890680 0.504469570 0.619314360 0.579972870 0.447713430 0.639828350 0.735688400 0.415406310 0.628479510 0.421778190 0.413150990 0.557617640 0.325893830 0.344452730 0.555054640 0.368569270 0.540546930 0.293902750 0.515374710 0.208621210 0.310001710 0.516667730 0.390207160 0.206715800 0.561424960 0.175497390 0.145490750 0.593814740 0.296818710 0.580179270 0.597405190 0.366360060 0.638520640 0.499472230 0.437459260 0.629846940 0.720976960 0.308241170 0.677255640 0.794895540 0.422938390 0.390574810 0.454444580 0.397250940 0.359233860 0.457133210 0.590448350 0.423056050 0.536725420 0.258539630 0.577806820 0.378132930 0.432071350 0.592259840 0.384651300 0.625472800 0.590934080 0.261715720 0.303623600 0.217042550 0.495641300 0.407733460 0.237701090 0.573677530 0.370869120 0.270920100 0.540908520 0.177067330 0.276158310 0.370508870 0.367453030 0.313299020 0.375342710 0.275282900 0.255041160 0.375543040 0.256360300 0.124568500 0.458853750 0.199756410 0.135871510 0.436298280 0.312742280 0.173557810 0.412742670 0.227171280 0.188195160 0.582909580 0.131110120 0.118187460 0.578905440 0.324525230 0.369880330 0.559016900 0.273118860 0.376198080 0.584978250 0.439692810 0.479556130 0.470118250 0.373203000 0.439355800 0.392658750 0.256761650 0.352741560 0.356839410 0.487400050 0.425818510 0.387852700 0.541348810 0.327564070 0.473305670 0.586800930 0.376070150 0.485010450 0.635299930 0.437634120 0.577577610 0.292912520 0.357805220 0.613547490 0.268059180 0.659550010 0.656213610 0.537981920 0.700616480 0.658118600 0.470242040 0.588134680 0.620879730 0.309868210 0.596460080 0.617043150 0.599701200 0.587991300 0.533260570 0.607683130 0.550288480 0.574958500 0.532809500 0.582931770 0.823090480 0.432017560 0.584416560 0.782152040 0.534196350 0.553738710 0.749637160 0.445411640 0.630878560 0.756016470 0.264112840 0.679677880 0.817934580 0.479099420 0.633396320 0.414841940 0.314653060 0.664538880 0.391858710 0.464646010 0.516046210 0.291807030 0.375629330 0.548225310 0.367132080 0.263794810 0.519202010 0.417894980 0.561250750 0.536013340 0.298965940 0.548202940 0.594374880 0.433095730 0.643385090 0.619793270 0.359169370 0.641375440 0.615240350 0.271932940 0.258177020 0.599844890 0.221465760 0.341046460 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) 0.22609471 0.52430199 0.34794695 0.28130894 0.39366261 0.30179517 0.15111441 0.45293192 0.24970916 0.66470711 0.65383585 0.46536811 0.58333252 0.57665572 0.55898228 0.58570456 0.77318891 0.46222488 0.27815160 0.48644574 0.30713137 0.18085497 0.53372205 0.26748455 0.36392585 0.53242619 0.38279082 0.43897579 0.46479724 0.31713073 0.38290736 0.41089068 0.50446957 0.61931436 0.57997287 0.44771343 0.63982835 0.73568840 0.41540631 0.62847951 0.42177819 0.41315099 0.55761764 0.32589383 0.34445273 0.55505464 0.36856927 0.54054693 0.29390275 0.51537471 0.20862121 0.31000171 0.51666773 0.39020716 0.20671580 0.56142496 0.17549739 0.14549075 0.59381474 0.29681871 0.58017927 0.59740519 0.36636006 0.63852064 0.49947223 0.43745926 0.62984694 0.72097696 0.30824117 0.67725564 0.79489554 0.42293839 0.39057481 0.45444458 0.39725094 0.35923386 0.45713321 0.59044835 0.42305605 0.53672542 0.25853963 0.57780682 0.37813293 0.43207135 0.59225984 0.38465130 0.62547280 0.59093408 0.26171572 0.30362360 0.21704255 0.49564130 0.40773346 0.23770109 0.57367753 0.37086912 0.27092010 0.54090852 0.17706733 0.27615831 0.37050887 0.36745303 0.31329902 0.37534271 0.27528290 0.25504116 0.37554304 0.25636030 0.12456850 0.45885375 0.19975641 0.13587151 0.43629828 0.31274228 0.17355781 0.41274267 0.22717128 0.18819516 0.58290958 0.13111012 0.11818746 0.57890544 0.32452523 0.36988033 0.55901690 0.27311886 0.37619808 0.58497825 0.43969281 0.47955613 0.47011825 0.37320300 0.43935580 0.39265875 0.25676165 0.35274156 0.35683941 0.48740005 0.42581851 0.38785270 0.54134881 0.32756407 0.47330567 0.58680093 0.37607015 0.48501045 0.63529993 0.43763412 0.57757761 0.29291252 0.35780522 0.61354749 0.26805918 0.65955001 0.65621361 0.53798192 0.70061648 0.65811860 0.47024204 0.58813468 0.62087973 0.30986821 0.59646008 0.61704315 0.59970120 0.58799130 0.53326057 0.60768313 0.55028848 0.57495850 0.53280950 0.58293177 0.82309048 0.43201756 0.58441656 0.78215204 0.53419635 0.55373871 0.74963716 0.44541164 0.63087856 0.75601647 0.26411284 0.67967788 0.81793458 0.47909942 0.63339632 0.41484194 0.31465306 0.66453888 0.39185871 0.46464601 0.51604621 0.29180703 0.37562933 0.54822531 0.36713208 0.26379481 0.51920201 0.41789498 0.56125075 0.53601334 0.29896594 0.54820294 0.59437488 0.43309573 0.64338509 0.61979327 0.35916937 0.64137544 0.61524035 0.27193294 0.25817702 0.59984489 0.22146576 0.34104646 position of ions in cartesian coordinates (Angst): 6.78284130 10.48603980 5.21920425 8.43926820 7.87325220 4.52692755 4.53343230 9.05863840 3.74563740 19.94121330 13.07671700 6.98052165 17.49997560 11.53311440 8.38473420 17.57113680 15.46377820 6.93337320 8.34454800 9.72891480 4.60697055 5.42564910 10.67444100 4.01226825 10.91777550 10.64852380 5.74186230 13.16927370 9.29594480 4.75696095 11.48722080 8.21781360 7.56704355 18.57943080 11.59945740 6.71570145 19.19485050 14.71376800 6.23109465 18.85438530 8.43556380 6.19726485 16.72852920 6.51787660 5.16679095 16.65163920 7.37138540 8.10820395 8.81708250 10.30749420 3.12931815 9.30005130 10.33335460 5.85310740 6.20147400 11.22849920 2.63246085 4.36472250 11.87629480 4.45228065 17.40537810 11.94810380 5.49540090 19.15561920 9.98944460 6.56188890 18.89540820 14.41953920 4.62361755 20.31766920 15.89791080 6.34407585 11.71724430 9.08889160 5.95876410 10.77701580 9.14266420 8.85672525 12.69168150 10.73450840 3.87809445 17.33420460 7.56265860 6.48107025 17.76779520 7.69302600 9.38209200 17.72802240 5.23431440 4.55435400 6.51127650 9.91282600 6.11600190 7.13103270 11.47355060 5.56303680 8.12760300 10.81817040 2.65600995 8.28474930 7.41017740 5.51179545 9.39897060 7.50685420 4.12924350 7.65123480 7.51086080 3.84540450 3.73705500 9.17707500 2.99634615 4.07614530 8.72596560 4.69113420 5.20673430 8.25485340 3.40756920 5.64585480 11.65819160 1.96665180 3.54562380 11.57810880 4.86787845 11.09640990 11.18033800 4.09678290 11.28594240 11.69956500 6.59539215 14.38668390 9.40236500 5.59804500 13.18067400 7.85317500 3.85142475 10.58224680 7.13678820 7.31100075 12.77455530 7.75705400 8.12023215 9.82692210 9.46611340 8.80201395 11.28210450 9.70020900 9.52949895 13.12902360 11.55155220 4.39368780 10.73415660 12.27094980 4.02088770 19.78650030 13.12427220 8.06972880 21.01849440 13.16237200 7.05363060 17.64404040 12.41759460 4.64802315 17.89380240 12.34086300 8.99551800 17.63973900 10.66521140 9.11524695 16.50865440 11.49917000 7.99214250 17.48795310 16.46180960 6.48026340 17.53249680 15.64304080 8.01294525 16.61216130 14.99274320 6.68117460 18.92635680 15.12032940 3.96169260 20.39033640 16.35869160 7.18649130 19.00188960 8.29683880 4.71979590 19.93616640 7.83717420 6.96969015 15.48138630 5.83614060 5.63443995 16.44675930 7.34264160 3.95692215 15.57606030 8.35789960 8.41876125 16.08040020 5.97931880 8.22304410 17.83124640 8.66191460 9.65077635 18.59379810 7.18338740 9.62063160 18.45721050 5.43865880 3.87265530 17.99534670 4.42931520 5.11569690 -------------------------------------------------------------------------------------------------------- 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 563022. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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 1424 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1431533E+04 (-0.4406365E+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 = 14841.34609013 -Hartree energ DENC = -20387.25385432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.29864958 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04224342 eigenvalues EBANDS = -1090.66526996 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1431.53332420 eV energy without entropy = 1431.57556762 energy(sigma->0) = 1431.54740534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1205090E+04 (-0.1130790E+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 = 14841.34609013 -Hartree energ DENC = -20387.25385432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.29864958 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05811175 eigenvalues EBANDS = -2295.85561205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 226.44333728 eV energy without entropy = 226.38522553 energy(sigma->0) = 226.42396670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5868982E+03 (-0.5826758E+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 = 14841.34609013 -Hartree energ DENC = -20387.25385432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.29864958 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2882.70729558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.45486218 eV energy without entropy = -360.46645799 energy(sigma->0) = -360.45872745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6514123E+02 (-0.6477624E+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 = 14841.34609013 -Hartree energ DENC = -20387.25385432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.29864958 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160142 eigenvalues EBANDS = -2947.84853461 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -425.59609560 eV energy without entropy = -425.60769703 energy(sigma->0) = -425.59996275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1461244E+01 (-0.1457659E+01) number of electron 184.0000249 magnetization augmentation part 8.2326474 magnetization Broyden mixing: rms(total) = 0.41865E+01 rms(broyden)= 0.41840E+01 rms(prec ) = 0.43503E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -20387.25385432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.29864958 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01160282 eigenvalues EBANDS = -2949.30978032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.05733992 eV energy without entropy = -427.06894274 energy(sigma->0) = -427.06120753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4515669E+02 (-0.1569113E+02) number of electron 184.0000207 magnetization augmentation part 6.2004682 magnetization Broyden mixing: rms(total) = 0.20569E+01 rms(broyden)= 0.20559E+01 rms(prec ) = 0.20944E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0887 1.0887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -20810.31089618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 447.35633135 PAW double counting = 9850.28255354 -9704.55601634 entropy T*S EENTRO = 0.01160528 eigenvalues EBANDS = -2501.27202212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.90064875 eV energy without entropy = -381.91225403 energy(sigma->0) = -381.90451717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3233537E+01 (-0.1259339E+01) number of electron 184.0000209 magnetization augmentation part 6.0150140 magnetization Broyden mixing: rms(total) = 0.10383E+01 rms(broyden)= 0.10381E+01 rms(prec ) = 0.10643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2488 1.2488 1.2488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -20927.72937411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 454.18282421 PAW double counting = 14114.48692371 -13969.20083050 entropy T*S EENTRO = 0.04173744 eigenvalues EBANDS = -2387.03618851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.66711203 eV energy without entropy = -378.70884947 energy(sigma->0) = -378.68102451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1498850E+01 (-0.2049957E+00) number of electron 184.0000209 magnetization augmentation part 6.0549791 magnetization Broyden mixing: rms(total) = 0.42929E+00 rms(broyden)= 0.42924E+00 rms(prec ) = 0.44732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 2.2149 1.0658 1.0658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21010.04561794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.64108595 PAW double counting = 16389.23240524 -16244.18818392 entropy T*S EENTRO = 0.03397327 eigenvalues EBANDS = -2307.42972006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -377.16826174 eV energy without entropy = -377.20223501 energy(sigma->0) = -377.17958616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5339338E+00 (-0.5732933E-01) number of electron 184.0000208 magnetization augmentation part 6.0423814 magnetization Broyden mixing: rms(total) = 0.10020E+00 rms(broyden)= 0.10015E+00 rms(prec ) = 0.11955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 2.2502 1.0252 1.0252 1.2979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21087.67523022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.45106248 PAW double counting = 17818.26023880 -17673.42568425 entropy T*S EENTRO = 0.02915576 eigenvalues EBANDS = -2232.86166621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.63432791 eV energy without entropy = -376.66348368 energy(sigma->0) = -376.64404650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6844381E-01 (-0.9708382E-02) number of electron 184.0000208 magnetization augmentation part 6.0333084 magnetization Broyden mixing: rms(total) = 0.65548E-01 rms(broyden)= 0.65528E-01 rms(prec ) = 0.82137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3985 2.2046 0.9179 1.1104 1.1104 1.6494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21112.59821959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.12469942 PAW double counting = 17870.66813639 -17725.80338651 entropy T*S EENTRO = 0.03289859 eigenvalues EBANDS = -2208.57780813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56588410 eV energy without entropy = -376.59878269 energy(sigma->0) = -376.57685030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3243371E-01 (-0.2697549E-02) number of electron 184.0000208 magnetization augmentation part 6.0298464 magnetization Broyden mixing: rms(total) = 0.39503E-01 rms(broyden)= 0.39485E-01 rms(prec ) = 0.55211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4371 2.2991 2.2991 0.9170 0.9170 1.0951 1.0951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21132.49035474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.50227593 PAW double counting = 17866.17130562 -17721.24973850 entropy T*S EENTRO = 0.03090366 eigenvalues EBANDS = -2189.08563809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53345039 eV energy without entropy = -376.56435405 energy(sigma->0) = -376.54375161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1486600E-01 (-0.1978911E-02) number of electron 184.0000208 magnetization augmentation part 6.0296371 magnetization Broyden mixing: rms(total) = 0.26974E-01 rms(broyden)= 0.26940E-01 rms(prec ) = 0.39535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 2.4796 2.4796 1.1013 1.1013 0.9696 0.9696 0.6042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21150.47546425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.78703669 PAW double counting = 17835.57255175 -17690.60877717 entropy T*S EENTRO = 0.03006640 eigenvalues EBANDS = -2171.41179354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51858439 eV energy without entropy = -376.54865079 energy(sigma->0) = -376.52860653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3085638E-02 (-0.9475436E-03) number of electron 184.0000208 magnetization augmentation part 6.0298422 magnetization Broyden mixing: rms(total) = 0.17754E-01 rms(broyden)= 0.17748E-01 rms(prec ) = 0.28744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 2.6584 2.6584 1.1982 1.1982 0.9285 0.9285 0.9951 0.7056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21160.88595171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.93423959 PAW double counting = 17821.00211186 -17676.02188761 entropy T*S EENTRO = 0.03029086 eigenvalues EBANDS = -2161.16209747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.51549875 eV energy without entropy = -376.54578961 energy(sigma->0) = -376.52559571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6657244E-02 (-0.1067406E-02) number of electron 184.0000208 magnetization augmentation part 6.0272129 magnetization Broyden mixing: rms(total) = 0.22709E-01 rms(broyden)= 0.22663E-01 rms(prec ) = 0.28657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 3.3294 2.4702 1.2584 1.2584 1.0954 1.0954 0.9540 0.7172 0.7172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21174.91627392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.09277415 PAW double counting = 17802.16552670 -17657.16927852 entropy T*S EENTRO = 0.02822747 eigenvalues EBANDS = -2147.31092760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.52215600 eV energy without entropy = -376.55038346 energy(sigma->0) = -376.53156515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6521120E-02 (-0.1177424E-02) number of electron 184.0000208 magnetization augmentation part 6.0283473 magnetization Broyden mixing: rms(total) = 0.13982E-01 rms(broyden)= 0.13912E-01 rms(prec ) = 0.18152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 3.6561 2.5260 1.9651 1.0420 1.0420 1.1422 1.0224 1.0224 0.6411 0.6411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21183.84243259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.17529084 PAW double counting = 17792.19449453 -17647.18853978 entropy T*S EENTRO = 0.02955089 eigenvalues EBANDS = -2138.48483673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.52867712 eV energy without entropy = -376.55822801 energy(sigma->0) = -376.53852742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1131395E-01 (-0.4014627E-03) number of electron 184.0000208 magnetization augmentation part 6.0269227 magnetization Broyden mixing: rms(total) = 0.51318E-02 rms(broyden)= 0.51128E-02 rms(prec ) = 0.81896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6204 5.2312 2.5258 2.4140 1.0896 1.0896 1.1884 1.0367 1.0367 0.9287 0.6416 0.6416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21191.66771970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.22214041 PAW double counting = 17790.31970121 -17645.31398138 entropy T*S EENTRO = 0.02886957 eigenvalues EBANDS = -2130.71679691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.53999107 eV energy without entropy = -376.56886065 energy(sigma->0) = -376.54961426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7602111E-02 (-0.1872774E-03) number of electron 184.0000208 magnetization augmentation part 6.0271088 magnetization Broyden mixing: rms(total) = 0.42814E-02 rms(broyden)= 0.42790E-02 rms(prec ) = 0.56950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6091 5.7005 2.6018 2.4381 1.1288 1.1288 1.0116 1.0116 1.0478 0.9788 0.9788 0.6416 0.6416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21197.31930314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.25306786 PAW double counting = 17789.63453090 -17644.62526536 entropy T*S EENTRO = 0.02884098 eigenvalues EBANDS = -2125.10726015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.54759318 eV energy without entropy = -376.57643416 energy(sigma->0) = -376.55720684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5836608E-02 (-0.5630907E-04) number of electron 184.0000208 magnetization augmentation part 6.0272745 magnetization Broyden mixing: rms(total) = 0.34393E-02 rms(broyden)= 0.34378E-02 rms(prec ) = 0.44486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6133 5.9417 2.7339 2.4710 1.3061 1.3061 1.1806 0.9878 0.9878 0.9914 0.9914 0.7990 0.6377 0.6377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21198.58519015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.25028906 PAW double counting = 17792.45015713 -17647.44104084 entropy T*S EENTRO = 0.02890054 eigenvalues EBANDS = -2123.84434125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.55342979 eV energy without entropy = -376.58233033 energy(sigma->0) = -376.56306330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6519197E-02 (-0.3802717E-04) number of electron 184.0000208 magnetization augmentation part 6.0271597 magnetization Broyden mixing: rms(total) = 0.25985E-02 rms(broyden)= 0.25947E-02 rms(prec ) = 0.33023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7004 6.8389 3.2085 2.3539 2.0865 1.2103 1.2103 0.9627 0.9627 0.9490 0.9490 0.8953 0.8953 0.6417 0.6417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21199.44970556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.24092526 PAW double counting = 17799.20775533 -17654.19909968 entropy T*S EENTRO = 0.02906313 eigenvalues EBANDS = -2122.97668320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.55994899 eV energy without entropy = -376.58901212 energy(sigma->0) = -376.56963670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4254268E-02 (-0.2188492E-04) number of electron 184.0000208 magnetization augmentation part 6.0270432 magnetization Broyden mixing: rms(total) = 0.15964E-02 rms(broyden)= 0.15958E-02 rms(prec ) = 0.20105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7654 7.3067 3.6371 2.4223 2.4223 1.2245 1.2245 1.0160 1.0160 0.6418 0.6418 1.0414 1.0414 1.0092 1.0092 0.8264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21200.18286337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.23367016 PAW double counting = 17801.52470211 -17656.51543282 entropy T*S EENTRO = 0.02899225 eigenvalues EBANDS = -2122.24106731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56420326 eV energy without entropy = -376.59319551 energy(sigma->0) = -376.57386734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2665492E-02 (-0.1789022E-04) number of electron 184.0000208 magnetization augmentation part 6.0270691 magnetization Broyden mixing: rms(total) = 0.87479E-03 rms(broyden)= 0.87242E-03 rms(prec ) = 0.11414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7642 7.5404 4.0214 2.4504 2.4504 1.2996 1.2996 0.6418 0.6418 1.0092 1.0092 0.9671 0.9671 1.0412 1.0412 1.0182 0.8284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21200.43307451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.22826982 PAW double counting = 17800.68896637 -17655.67914312 entropy T*S EENTRO = 0.02897431 eigenvalues EBANDS = -2121.98865734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56686875 eV energy without entropy = -376.59584306 energy(sigma->0) = -376.57652685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9468328E-03 (-0.3276909E-05) number of electron 184.0000208 magnetization augmentation part 6.0270460 magnetization Broyden mixing: rms(total) = 0.67250E-03 rms(broyden)= 0.67203E-03 rms(prec ) = 0.85300E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7905 7.7806 4.3358 2.4983 2.4983 1.5541 1.4369 1.1595 1.1595 0.6420 0.6420 0.9956 0.9956 1.0171 1.0171 0.9103 0.9103 0.8859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21200.53269504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.22716295 PAW double counting = 17800.76226190 -17655.75276776 entropy T*S EENTRO = 0.02901141 eigenvalues EBANDS = -2121.88858477 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56781558 eV energy without entropy = -376.59682700 energy(sigma->0) = -376.57748605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6886799E-03 (-0.2730226E-05) number of electron 184.0000208 magnetization augmentation part 6.0270102 magnetization Broyden mixing: rms(total) = 0.38260E-03 rms(broyden)= 0.38224E-03 rms(prec ) = 0.51834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8593 8.1260 5.2382 2.6376 2.6376 2.0352 1.1499 1.1499 0.6419 0.6419 0.9874 0.9874 1.1877 1.1877 1.1261 0.9209 0.9209 1.0571 0.8336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21200.60092343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.22637664 PAW double counting = 17800.54895186 -17655.53951528 entropy T*S EENTRO = 0.02900361 eigenvalues EBANDS = -2121.82019339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56850426 eV energy without entropy = -376.59750787 energy(sigma->0) = -376.57817213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4175875E-03 (-0.1841766E-05) number of electron 184.0000208 magnetization augmentation part 6.0269880 magnetization Broyden mixing: rms(total) = 0.31401E-03 rms(broyden)= 0.31351E-03 rms(prec ) = 0.37877E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8540 8.3331 5.4088 2.8597 2.5171 2.2134 1.1655 1.1655 1.2718 1.2718 0.6419 0.6419 0.9743 0.9743 1.0650 1.0650 0.9667 0.9667 0.8617 0.8617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21200.65182841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.22616891 PAW double counting = 17800.31093993 -17655.30154757 entropy T*S EENTRO = 0.02898630 eigenvalues EBANDS = -2121.76943675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56892185 eV energy without entropy = -376.59790815 energy(sigma->0) = -376.57858395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1170783E-03 (-0.3299157E-06) number of electron 184.0000208 magnetization augmentation part 6.0269839 magnetization Broyden mixing: rms(total) = 0.16920E-03 rms(broyden)= 0.16914E-03 rms(prec ) = 0.22762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8908 8.4477 5.7752 3.1804 2.5567 2.0442 1.7715 1.2196 1.2196 1.2888 1.2888 0.6419 0.6419 0.9925 0.9925 1.0588 1.0588 0.9221 0.9221 0.9503 0.8433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21200.68364379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.22642084 PAW double counting = 17800.04982200 -17655.04045465 entropy T*S EENTRO = 0.02898551 eigenvalues EBANDS = -2121.73796456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56903893 eV energy without entropy = -376.59802444 energy(sigma->0) = -376.57870077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1168922E-03 (-0.5434012E-06) number of electron 184.0000208 magnetization augmentation part 6.0269937 magnetization Broyden mixing: rms(total) = 0.24997E-03 rms(broyden)= 0.24986E-03 rms(prec ) = 0.27206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8973 8.5691 5.9144 3.4220 2.5897 2.2104 2.2104 1.2019 1.2019 0.6419 0.6419 1.1720 1.1720 0.9828 0.9828 1.1182 1.1182 0.9058 0.9058 1.0610 0.9877 0.8339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21200.70323221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.22635257 PAW double counting = 17799.84199708 -17654.83257605 entropy T*S EENTRO = 0.02898036 eigenvalues EBANDS = -2121.71847330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56915582 eV energy without entropy = -376.59813618 energy(sigma->0) = -376.57881594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3782610E-04 (-0.1653264E-06) number of electron 184.0000208 magnetization augmentation part 6.0269894 magnetization Broyden mixing: rms(total) = 0.10732E-03 rms(broyden)= 0.10716E-03 rms(prec ) = 0.12431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9178 8.6428 6.2520 3.9125 2.5267 2.5267 1.9641 1.3185 1.3185 1.2523 1.2523 0.6419 0.6419 0.9961 0.9961 1.1798 1.1798 1.0360 1.0360 0.9104 0.9104 0.8485 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21200.71689966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.22646198 PAW double counting = 17800.01454829 -17655.00511938 entropy T*S EENTRO = 0.02898225 eigenvalues EBANDS = -2121.70496285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56919365 eV energy without entropy = -376.59817590 energy(sigma->0) = -376.57885440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2104673E-04 (-0.2470279E-06) number of electron 184.0000208 magnetization augmentation part 6.0269687 magnetization Broyden mixing: rms(total) = 0.19277E-03 rms(broyden)= 0.19261E-03 rms(prec ) = 0.20204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9063 8.7446 6.3989 4.2221 2.6446 2.5038 2.0499 1.1463 1.1463 1.3702 1.3702 1.1306 1.1306 0.6419 0.6419 0.9882 0.9882 1.0653 1.0653 0.9734 0.9734 0.9076 0.9076 0.8334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21200.72094089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.22650712 PAW double counting = 17800.04586459 -17655.03643116 entropy T*S EENTRO = 0.02897879 eigenvalues EBANDS = -2121.70098887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56921469 eV energy without entropy = -376.59819348 energy(sigma->0) = -376.57887429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8048839E-05 (-0.6766048E-07) number of electron 184.0000208 magnetization augmentation part 6.0269687 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14841.34609013 -Hartree energ DENC = -21200.72228153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.22636230 PAW double counting = 17799.93727587 -17654.92782069 entropy T*S EENTRO = 0.02898005 eigenvalues EBANDS = -2121.69953447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.56922274 eV energy without entropy = -376.59820280 energy(sigma->0) = -376.57888276 -------------------------------------------------------------------------------------------------------- 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 -57.5951 2 -57.6447 3 -58.0686 4 -58.0029 5 -57.6980 6 -57.6953 7 -93.3135 8 -93.5263 9 -94.2193 10 -93.0013 11 -93.0145 12 -93.9626 13 -93.6013 14 -92.9546 15 -92.6514 16 -92.7771 17 -79.6921 18 -80.1646 19 -80.5575 20 -80.3375 21 -79.8634 22 -79.7300 23 -80.2540 24 -80.2970 25 -71.8533 26 -72.4657 27 -71.8865 28 -71.8298 29 -72.2454 30 -71.9170 31 -41.9219 32 -41.7490 33 -43.7241 34 -41.4131 35 -41.3187 36 -41.4780 37 -41.8673 38 -41.9271 39 -41.8571 40 -44.8985 41 -44.8222 42 -41.4570 43 -41.3033 44 -39.9135 45 -39.0753 46 -40.1975 47 -40.1057 48 -43.2427 49 -43.2225 50 -42.3106 51 -40.1989 52 -41.8547 53 -42.0025 54 -43.7425 55 -41.5787 56 -41.1310 57 -41.6469 58 -41.4924 59 -41.4969 60 -41.3586 61 -44.7155 62 -44.8430 63 -39.6458 64 -39.6957 65 -39.6544 66 -39.5409 67 -39.6553 68 -39.7155 69 -43.0828 70 -43.1582 71 -42.6318 72 -42.6819 E-fermi : -4.8624 XC(G=0): -1.0390 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1428 2.00000 2 -25.0023 2.00000 3 -24.6113 2.00000 4 -24.4746 2.00000 5 -24.4523 2.00000 6 -23.9927 2.00000 7 -23.9263 2.00000 8 -23.5515 2.00000 9 -20.5745 2.00000 10 -20.4784 2.00000 11 -20.0388 2.00000 12 -19.6139 2.00000 13 -19.2501 2.00000 14 -18.6044 2.00000 15 -17.4423 2.00000 16 -17.0334 2.00000 17 -16.8928 2.00000 18 -16.6131 2.00000 19 -16.5029 2.00000 20 -16.2682 2.00000 21 -13.7242 2.00000 22 -13.6666 2.00000 23 -13.4168 2.00000 24 -13.2770 2.00000 25 -12.8053 2.00000 26 -12.6225 2.00000 27 -12.6093 2.00000 28 -12.5209 2.00000 29 -12.4101 2.00000 30 -12.3445 2.00000 31 -11.7894 2.00000 32 -11.5388 2.00000 33 -11.5020 2.00000 34 -11.3392 2.00000 35 -11.0565 2.00000 36 -11.0285 2.00000 37 -10.5008 2.00000 38 -10.4005 2.00000 39 -10.2133 2.00000 40 -10.1834 2.00000 41 -10.0265 2.00000 42 -9.9097 2.00000 43 -9.8662 2.00000 44 -9.8018 2.00000 45 -9.6855 2.00000 46 -9.6337 2.00000 47 -9.4970 2.00000 48 -9.4707 2.00000 49 -9.3579 2.00000 50 -9.3152 2.00000 51 -9.1844 2.00000 52 -9.0937 2.00000 53 -9.0484 2.00000 54 -9.0355 2.00000 55 -8.7792 2.00000 56 -8.7217 2.00000 57 -8.6930 2.00000 58 -8.5759 2.00000 59 -8.5394 2.00000 60 -8.4794 2.00000 61 -8.4427 2.00000 62 -8.4348 2.00000 63 -8.2624 2.00000 64 -8.1597 2.00000 65 -8.1096 2.00000 66 -8.0010 2.00000 67 -7.9351 2.00000 68 -7.8961 2.00000 69 -7.8370 2.00000 70 -7.7112 2.00000 71 -7.6847 2.00000 72 -7.5303 2.00000 73 -7.4669 2.00000 74 -7.3362 2.00000 75 -7.2778 2.00000 76 -7.1713 2.00000 77 -7.0992 2.00000 78 -6.8960 2.00000 79 -6.8675 2.00000 80 -6.8567 2.00000 81 -6.7044 2.00000 82 -6.5670 2.00000 83 -6.2535 2.00000 84 -6.1847 2.00000 85 -5.9502 2.00000 86 -5.8937 2.00000 87 -5.8178 2.00000 88 -5.6361 2.00000 89 -5.3594 2.00247 90 -5.2943 2.00923 91 -5.0725 2.05922 92 -5.0051 1.92908 93 -2.3452 -0.00000 94 -0.8545 -0.00000 95 -0.8028 -0.00000 96 -0.4202 -0.00000 97 -0.3060 -0.00000 98 -0.1662 -0.00000 99 -0.1215 -0.00000 100 -0.1093 -0.00000 101 -0.0197 -0.00000 102 0.0538 -0.00000 103 0.1757 -0.00000 104 0.2697 -0.00000 105 0.2900 -0.00000 106 0.3135 -0.00000 107 0.3456 -0.00000 108 0.4029 -0.00000 109 0.4248 -0.00000 110 0.4401 -0.00000 111 0.5464 0.00000 112 0.5789 0.00000 113 0.6049 0.00000 114 0.6283 0.00000 115 0.6546 0.00000 116 0.7148 0.00000 117 0.7252 0.00000 118 0.7577 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0.046 0.010 0.027 0.008 -3.253 1.427 -0.047 -0.135 -0.027 -0.005 -0.015 -0.005 0.066 -0.047 1.602 -0.008 -0.007 0.140 -0.005 0.006 0.164 -0.135 -0.008 1.616 0.026 -0.005 0.137 0.001 0.046 -0.027 -0.007 0.026 1.670 0.006 0.001 0.130 0.010 -0.005 0.140 -0.005 0.006 0.012 -0.001 0.001 0.027 -0.015 -0.005 0.137 0.001 -0.001 0.012 0.000 0.008 -0.005 0.006 0.001 0.130 0.001 0.000 0.011 ------------------------ 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 4152.80754 4413.50709 6275.01910 376.39186 -561.50738 1156.56686 Hartree 6179.31994 6576.29575 8445.10667 352.49404 -481.43593 1048.94165 E(xc) -720.37356 -720.74710 -719.93892 -0.07596 -0.56071 -0.09727 Local -12319.92921-12988.82663-16675.13925 -727.54885 1020.00804 -2191.47421 n-local -62.69187 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7.41018 5.51180 -0.021969 -0.039053 0.018978 9.39897 7.50685 4.12924 -0.009252 0.167064 0.044953 7.65123 7.51086 3.84540 0.014399 -0.039062 0.045376 3.73706 9.17708 2.99635 -0.069726 -0.114665 -0.012064 4.07615 8.72597 4.69113 -0.054685 -0.025848 -0.029854 5.20673 8.25485 3.40757 -0.007678 0.093897 -0.007280 5.64585 11.65819 1.96665 -0.054458 0.083201 -0.128871 3.54562 11.57811 4.86788 -0.238216 0.034924 0.093575 11.09641 11.18034 4.09678 0.474592 2.618467 -1.037126 11.28594 11.69956 6.59539 0.399868 1.350921 0.786371 14.38668 9.40236 5.59804 0.306421 -0.036048 -0.056794 13.18067 7.85318 3.85142 0.076499 2.006218 1.083362 10.58225 7.13679 7.31100 -0.675236 -0.854561 -0.213281 12.77456 7.75705 8.12023 0.306075 -0.080446 -0.120369 9.82692 9.46611 8.80201 -0.577964 0.076554 -0.085272 11.28210 9.70021 9.52950 0.398531 0.082603 0.069167 13.12902 11.55155 4.39369 -0.398690 -0.534002 -0.659866 10.73416 12.27095 4.02089 -0.200914 -2.153693 0.802296 19.78650 13.12427 8.06973 -0.544433 0.309456 0.358990 21.01849 13.16237 7.05363 0.707890 -0.655671 -1.171737 17.64404 12.41759 4.64802 0.086713 -0.408493 1.106151 17.89380 12.34086 8.99552 -0.871862 0.908738 0.068649 17.63974 10.66521 9.11525 0.045979 0.483815 -1.329955 16.50865 11.49917 7.99214 -1.217846 0.633625 0.284234 17.48795 16.46181 6.48026 0.193497 0.188982 -0.139625 17.53250 15.64304 8.01295 0.233346 -0.098337 0.270048 16.61216 14.99274 6.68117 0.173460 -0.468768 -0.124471 18.92636 15.12033 3.96169 0.034762 0.250118 -0.005767 20.39034 16.35869 7.18649 0.060981 0.227814 0.235588 19.00189 8.29684 4.71980 0.145187 -0.097840 -0.091950 19.93617 7.83717 6.96969 0.403517 -0.592044 0.186948 15.48139 5.83614 5.63444 0.079882 0.194716 0.200444 16.44676 7.34264 3.95692 0.033916 0.086131 0.082012 15.57606 8.35790 8.41876 -0.052802 0.047630 -0.201011 16.08040 5.97932 8.22304 0.192239 0.222390 -0.054775 17.83125 8.66191 9.65078 0.137478 0.340093 0.291162 18.59380 7.18339 9.62063 0.583165 -0.413679 0.036149 18.45721 5.43866 3.87266 -0.051605 0.061954 0.066095 17.99535 4.42932 5.11570 -0.063407 0.031422 0.073823 ----------------------------------------------------------------------------------- total drift: 0.013814 0.039150 0.001143 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -376.5692227415 eV energy without entropy= -376.5982027951 energy(sigma->0) = -376.57888276 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.675 1.522 0.014 2.210 2 0.672 1.506 0.017 2.195 3 0.672 1.507 0.017 2.195 4 0.667 1.435 0.014 2.116 5 0.668 1.477 0.017 2.162 6 0.672 1.493 0.017 2.182 7 0.676 0.969 0.327 1.972 8 0.675 0.976 0.328 1.979 9 0.683 0.892 0.271 1.846 10 0.680 0.892 0.185 1.757 11 0.680 0.965 0.216 1.861 12 0.654 0.827 0.246 1.727 13 0.666 0.937 0.318 1.921 14 0.675 0.964 0.280 1.919 15 0.676 0.962 0.225 1.864 16 0.677 0.969 0.231 1.877 17 1.243 2.950 0.010 4.203 18 1.251 2.936 0.007 4.194 19 1.243 2.952 0.010 4.205 20 1.247 2.945 0.011 4.203 21 1.245 2.903 0.009 4.157 22 1.240 2.948 0.005 4.193 23 1.239 2.961 0.010 4.210 24 1.244 2.963 0.011 4.217 25 0.983 2.099 0.006 3.088 26 0.961 2.243 0.014 3.218 27 1.027 2.009 0.012 3.048 28 0.974 2.161 0.006 3.141 29 0.962 2.254 0.014 3.230 30 0.963 2.230 0.014 3.207 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.160 0.002 0.000 0.162 36 0.161 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.163 42 0.116 0.001 0.000 0.117 43 0.160 0.001 0.000 0.161 44 0.151 0.001 0.000 0.152 45 0.131 0.000 0.000 0.131 46 0.159 0.001 0.000 0.160 47 0.152 0.001 0.000 0.153 48 0.165 0.004 0.000 0.169 49 0.163 0.004 0.000 0.167 50 0.152 0.003 0.000 0.156 51 0.118 0.000 0.000 0.118 52 0.162 0.002 0.000 0.164 53 0.161 0.002 0.000 0.163 54 0.144 0.005 0.000 0.150 55 0.165 0.002 0.000 0.167 56 0.155 0.002 0.000 0.156 57 0.167 0.003 0.000 0.170 58 0.162 0.002 0.000 0.165 59 0.163 0.002 0.000 0.166 60 0.162 0.002 0.000 0.164 61 0.155 0.006 0.000 0.161 62 0.156 0.006 0.000 0.163 63 0.153 0.001 0.000 0.154 64 0.157 0.001 0.000 0.157 65 0.151 0.001 0.000 0.151 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.150 0.001 0.000 0.150 69 0.164 0.004 0.000 0.168 70 0.165 0.004 0.000 0.170 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 54.95 2.87 90.94 total amount of memory used by VASP MPI-rank0 563022. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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): 673.273 User time (sec): 607.914 System time (sec): 65.359 Elapsed time (sec): 676.749 Maximum memory used (kb): 1292712. Average memory used (kb): N/A Minor page faults: 355882 Major page faults: 0 Voluntary context switches: 11821