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 10:47:43 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 0.525 0.348- 31 1.10 32 1.11 8 1.81 7 1.85 2 0.282 0.393 0.302- 34 1.10 35 1.10 36 1.11 7 1.88 3 0.152 0.453 0.250- 37 1.10 39 1.10 38 1.10 8 1.86 4 0.668 0.645 0.464- 52 1.12 53 1.29 12 2.00 13 2.00 5 0.586 0.572 0.560- 57 1.23 56 1.27 12 2.01 6 0.586 0.773 0.461- 59 1.11 60 1.12 58 1.13 13 2.02 7 0.278 0.487 0.306- 17 1.66 18 1.70 1 1.85 2 1.88 8 0.181 0.534 0.268- 20 1.66 19 1.68 1 1.81 3 1.86 9 0.362 0.526 0.382- 43 1.56 18 1.66 25 1.72 10 0.434 0.458 0.313- 25 1.82 27 1.94 11 0.384 0.414 0.501- 47 1.47 46 1.51 26 1.73 25 1.75 12 0.619 0.578 0.445- 22 1.63 21 1.76 4 2.00 5 2.01 13 0.643 0.731 0.417- 23 1.70 24 1.79 4 2.00 6 2.02 14 0.628 0.425 0.413- 64 1.50 63 1.50 22 1.68 28 1.78 15 0.557 0.326 0.344- 66 1.48 65 1.52 30 1.75 28 1.82 16 0.555 0.367 0.540- 68 1.50 67 1.52 29 1.73 28 1.78 17 0.294 0.515 0.208- 33 0.98 7 1.66 18 0.307 0.519 0.395- 9 1.66 7 1.70 19 0.207 0.562 0.176- 40 0.97 8 1.68 20 0.146 0.594 0.298- 41 0.96 8 1.66 21 0.577 0.599 0.368- 54 0.98 12 1.76 22 0.642 0.503 0.442- 12 1.63 14 1.68 23 0.629 0.723 0.308- 61 0.98 13 1.70 24 0.679 0.802 0.419- 62 1.00 13 1.79 25 0.389 0.451 0.396- 9 1.72 11 1.75 10 1.82 26 0.360 0.454 0.591- 49 1.01 48 1.01 11 1.73 27 0.422 0.537 0.243- 10 1.94 28 0.579 0.379 0.433- 16 1.78 14 1.78 15 1.82 29 0.592 0.384 0.625- 70 1.00 69 1.03 16 1.73 30 0.591 0.261 0.303- 72 1.02 71 1.02 15 1.75 31 0.218 0.496 0.408- 1 1.10 32 0.238 0.574 0.371- 1 1.11 33 0.271 0.541 0.177- 17 0.98 34 0.276 0.370 0.368- 2 1.10 35 0.314 0.375 0.275- 2 1.10 36 0.255 0.376 0.256- 2 1.11 37 0.125 0.459 0.200- 3 1.10 38 0.136 0.436 0.313- 3 1.10 39 0.174 0.412 0.228- 3 1.10 40 0.188 0.583 0.132- 19 0.97 41 0.119 0.578 0.325- 20 0.96 42 0.366 0.552 0.273- 43 0.377 0.586 0.441- 9 1.56 44 0.482 0.476 0.372- 45 0.437 0.382 0.253- 46 0.352 0.355 0.490- 11 1.51 47 0.425 0.388 0.543- 11 1.47 48 0.329 0.474 0.590- 26 1.01 49 0.374 0.485 0.635- 26 1.01 50 0.437 0.586 0.290- 51 0.354 0.627 0.264- 52 0.664 0.658 0.536- 4 1.12 53 0.707 0.667 0.479- 4 1.29 54 0.586 0.620 0.311- 21 0.98 55 0.605 0.627 0.603- 56 0.582 0.528 0.621- 5 1.27 57 0.548 0.568 0.533- 5 1.23 58 0.582 0.824 0.432- 6 1.13 59 0.584 0.783 0.534- 6 1.11 60 0.552 0.750 0.445- 6 1.12 61 0.630 0.757 0.260- 23 0.98 62 0.680 0.820 0.481- 24 1.00 63 0.633 0.414 0.314- 14 1.50 64 0.665 0.391 0.465- 14 1.50 65 0.515 0.291 0.375- 15 1.52 66 0.548 0.367 0.263- 15 1.48 67 0.519 0.419 0.564- 16 1.52 68 0.536 0.298 0.548- 16 1.50 69 0.594 0.433 0.643- 29 1.03 70 0.620 0.359 0.642- 29 1.00 71 0.615 0.272 0.258- 30 1.02 72 0.600 0.221 0.340- 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) 0.225837080 0.524540670 0.347739900 0.281565980 0.393125220 0.302028850 0.151546190 0.452871220 0.250119630 0.667878730 0.644910260 0.464373540 0.586226710 0.571829930 0.560497430 0.585624050 0.772841410 0.461161630 0.277996980 0.486813160 0.306298420 0.181151630 0.533588700 0.267729880 0.361637790 0.525953510 0.381982800 0.433850010 0.457903050 0.313240680 0.383874290 0.413745170 0.500845720 0.619335770 0.577871070 0.444614530 0.642630440 0.730510800 0.417083310 0.628415970 0.424659600 0.412632680 0.557192230 0.325912760 0.343655430 0.554880480 0.367495050 0.540259400 0.294294510 0.515290730 0.207510300 0.306760700 0.518678090 0.394607460 0.207060490 0.561640300 0.176023580 0.145998040 0.593672580 0.297833050 0.577377460 0.599499950 0.368331810 0.641685700 0.503485940 0.441768100 0.628990810 0.723205090 0.307780250 0.679013700 0.801663680 0.418900680 0.389445690 0.451177050 0.395629090 0.359936620 0.454325230 0.590670070 0.422354870 0.537290530 0.242596910 0.578574900 0.378888960 0.432645210 0.592462320 0.383786520 0.624958400 0.590584330 0.261220890 0.302650160 0.217664420 0.495597930 0.407949320 0.238337300 0.573521850 0.371205840 0.270845050 0.540892790 0.176757560 0.276333510 0.370459820 0.368152040 0.313672790 0.375003630 0.275477220 0.255090680 0.375603930 0.256395400 0.125091520 0.459126930 0.200458170 0.136157710 0.436412040 0.313034260 0.173688950 0.412423460 0.227529540 0.188317250 0.582773680 0.131883770 0.118647260 0.578424330 0.324848870 0.366397730 0.551946690 0.272708180 0.376740330 0.586302560 0.440722400 0.481500270 0.476191790 0.371811250 0.437476060 0.381946730 0.253076330 0.352380090 0.355481600 0.490210660 0.424646050 0.387647580 0.542658750 0.328998490 0.474421070 0.589678510 0.374214300 0.485086630 0.635305150 0.436866430 0.586430500 0.290342780 0.353738230 0.626977390 0.264420890 0.664395170 0.658277090 0.536445660 0.707434730 0.667060830 0.479073080 0.586036270 0.619950210 0.311233580 0.605382920 0.626521040 0.603469110 0.582051950 0.527993350 0.621418900 0.547783040 0.567632020 0.532839800 0.581828420 0.824322670 0.431617560 0.584018730 0.782555460 0.534082270 0.552404080 0.750449280 0.444940840 0.630406060 0.756652320 0.260007550 0.679790620 0.819968420 0.481271390 0.633081460 0.413620750 0.313975740 0.664663660 0.391336950 0.464681840 0.515027430 0.290554710 0.375045080 0.547981500 0.366945020 0.263251800 0.519157870 0.418516940 0.563931850 0.535630260 0.298368080 0.548464330 0.594207800 0.433405370 0.643073890 0.620380380 0.359335380 0.642363550 0.615174960 0.271699490 0.257564700 0.599851670 0.221067800 0.340259570 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) 0.22583708 0.52454067 0.34773990 0.28156598 0.39312522 0.30202885 0.15154619 0.45287122 0.25011963 0.66787873 0.64491026 0.46437354 0.58622671 0.57182993 0.56049743 0.58562405 0.77284141 0.46116163 0.27799698 0.48681316 0.30629842 0.18115163 0.53358870 0.26772988 0.36163779 0.52595351 0.38198280 0.43385001 0.45790305 0.31324068 0.38387429 0.41374517 0.50084572 0.61933577 0.57787107 0.44461453 0.64263044 0.73051080 0.41708331 0.62841597 0.42465960 0.41263268 0.55719223 0.32591276 0.34365543 0.55488048 0.36749505 0.54025940 0.29429451 0.51529073 0.20751030 0.30676070 0.51867809 0.39460746 0.20706049 0.56164030 0.17602358 0.14599804 0.59367258 0.29783305 0.57737746 0.59949995 0.36833181 0.64168570 0.50348594 0.44176810 0.62899081 0.72320509 0.30778025 0.67901370 0.80166368 0.41890068 0.38944569 0.45117705 0.39562909 0.35993662 0.45432523 0.59067007 0.42235487 0.53729053 0.24259691 0.57857490 0.37888896 0.43264521 0.59246232 0.38378652 0.62495840 0.59058433 0.26122089 0.30265016 0.21766442 0.49559793 0.40794932 0.23833730 0.57352185 0.37120584 0.27084505 0.54089279 0.17675756 0.27633351 0.37045982 0.36815204 0.31367279 0.37500363 0.27547722 0.25509068 0.37560393 0.25639540 0.12509152 0.45912693 0.20045817 0.13615771 0.43641204 0.31303426 0.17368895 0.41242346 0.22752954 0.18831725 0.58277368 0.13188377 0.11864726 0.57842433 0.32484887 0.36639773 0.55194669 0.27270818 0.37674033 0.58630256 0.44072240 0.48150027 0.47619179 0.37181125 0.43747606 0.38194673 0.25307633 0.35238009 0.35548160 0.49021066 0.42464605 0.38764758 0.54265875 0.32899849 0.47442107 0.58967851 0.37421430 0.48508663 0.63530515 0.43686643 0.58643050 0.29034278 0.35373823 0.62697739 0.26442089 0.66439517 0.65827709 0.53644566 0.70743473 0.66706083 0.47907308 0.58603627 0.61995021 0.31123358 0.60538292 0.62652104 0.60346911 0.58205195 0.52799335 0.62141890 0.54778304 0.56763202 0.53283980 0.58182842 0.82432267 0.43161756 0.58401873 0.78255546 0.53408227 0.55240408 0.75044928 0.44494084 0.63040606 0.75665232 0.26000755 0.67979062 0.81996842 0.48127139 0.63308146 0.41362075 0.31397574 0.66466366 0.39133695 0.46468184 0.51502743 0.29055471 0.37504508 0.54798150 0.36694502 0.26325180 0.51915787 0.41851694 0.56393185 0.53563026 0.29836808 0.54846433 0.59420780 0.43340537 0.64307389 0.62038038 0.35933538 0.64236355 0.61517496 0.27169949 0.25756470 0.59985167 0.22106780 0.34025957 position of ions in cartesian coordinates (Angst): 6.77511240 10.49081340 5.21609850 8.44697940 7.86250440 4.53043275 4.54638570 9.05742440 3.75179445 20.03636190 12.89820520 6.96560310 17.58680130 11.43659860 8.40746145 17.56872150 15.45682820 6.91742445 8.33990940 9.73626320 4.59447630 5.43454890 10.67177400 4.01594820 10.84913370 10.51907020 5.72974200 13.01550030 9.15806100 4.69861020 11.51622870 8.27490340 7.51268580 18.58007310 11.55742140 6.66921795 19.27891320 14.61021600 6.25624965 18.85247910 8.49319200 6.18949020 16.71576690 6.51825520 5.15483145 16.64641440 7.34990100 8.10389100 8.82883530 10.30581460 3.11265450 9.20282100 10.37356180 5.91911190 6.21181470 11.23280600 2.64035370 4.37994120 11.87345160 4.46749575 17.32132380 11.98999900 5.52497715 19.25057100 10.06971880 6.62652150 18.86972430 14.46410180 4.61670375 20.37041100 16.03327360 6.28351020 11.68337070 9.02354100 5.93443635 10.79809860 9.08650460 8.86005105 12.67064610 10.74581060 3.63895365 17.35724700 7.57777920 6.48967815 17.77386960 7.67573040 9.37437600 17.71752990 5.22441780 4.53975240 6.52993260 9.91195860 6.11923980 7.15011900 11.47043700 5.56808760 8.12535150 10.81785580 2.65136340 8.29000530 7.40919640 5.52228060 9.41018370 7.50007260 4.13215830 7.65272040 7.51207860 3.84593100 3.75274560 9.18253860 3.00687255 4.08473130 8.72824080 4.69551390 5.21066850 8.24846920 3.41294310 5.64951750 11.65547360 1.97825655 3.55941780 11.56848660 4.87273305 10.99193190 11.03893380 4.09062270 11.30220990 11.72605120 6.61083600 14.44500810 9.52383580 5.57716875 13.12428180 7.63893460 3.79614495 10.57140270 7.10963200 7.35315990 12.73938150 7.75295160 8.13988125 9.86995470 9.48842140 8.84517765 11.22642900 9.70173260 9.52957725 13.10599290 11.72861000 4.35514170 10.61214690 12.53954780 3.96631335 19.93185510 13.16554180 8.04668490 21.22304190 13.34121660 7.18609620 17.58108810 12.39900420 4.66850370 18.16148760 12.53042080 9.05203665 17.46155850 10.55986700 9.32128350 16.43349120 11.35264040 7.99259700 17.45485260 16.48645340 6.47426340 17.52056190 15.65110920 8.01123405 16.57212240 15.00898560 6.67411260 18.91218180 15.13304640 3.90011325 20.39371860 16.39936840 7.21907085 18.99244380 8.27241500 4.70963610 19.93990980 7.82673900 6.97022760 15.45082290 5.81109420 5.62567620 16.43944500 7.33890040 3.94877700 15.57473610 8.37033880 8.45897775 16.06890780 5.96736160 8.22696495 17.82623400 8.66810740 9.64610835 18.61141140 7.18670760 9.63545325 18.45524880 5.43398980 3.86347050 17.99555010 4.42135600 5.10389355 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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 2390 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) : 0.1402951E+04 (-0.4382385E+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 = 14567.99763961 -Hartree energ DENC = -20162.81409640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.45984860 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05377195 eigenvalues EBANDS = -1067.48873075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1402.95084129 eV energy without entropy = 1403.00461325 energy(sigma->0) = 1402.96876528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1183863E+04 (-0.1108275E+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 = 14567.99763961 -Hartree energ DENC = -20162.81409640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.45984860 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05467324 eigenvalues EBANDS = -2251.46046127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 219.08755597 eV energy without entropy = 219.03288272 energy(sigma->0) = 219.06933155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5595054E+03 (-0.5537695E+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 = 14567.99763961 -Hartree energ DENC = -20162.81409640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.45984860 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2810.92281084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -340.41787103 eV energy without entropy = -340.42946684 energy(sigma->0) = -340.42173630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7370949E+02 (-0.7316980E+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 = 14567.99763961 -Hartree energ DENC = -20162.81409640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.45984860 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2884.63229730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.12735749 eV energy without entropy = -414.13895330 energy(sigma->0) = -414.13122276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1989781E+01 (-0.1984842E+01) number of electron 183.9999942 magnetization augmentation part 8.0535200 magnetization Broyden mixing: rms(total) = 0.40307E+01 rms(broyden)= 0.40281E+01 rms(prec ) = 0.41924E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20162.81409640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.45984860 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2886.62207877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.11713896 eV energy without entropy = -416.12873477 energy(sigma->0) = -416.12100423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4055646E+02 (-0.1658637E+02) number of electron 183.9999961 magnetization augmentation part 5.9368514 magnetization Broyden mixing: rms(total) = 0.21319E+01 rms(broyden)= 0.21302E+01 rms(prec ) = 0.21837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 0.9839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20569.73523696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 443.49853994 PAW double counting = 9579.71530899 -9433.65440969 entropy T*S EENTRO = 0.01348742 eigenvalues EBANDS = -2458.63771504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.56068013 eV energy without entropy = -375.57416755 energy(sigma->0) = -375.56517594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2581272E+01 (-0.4131795E+01) number of electron 183.9999950 magnetization augmentation part 5.9509652 magnetization Broyden mixing: rms(total) = 0.12382E+01 rms(broyden)= 0.12368E+01 rms(prec ) = 0.12877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0037 1.2401 0.7673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20649.07024274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.46785887 PAW double counting = 13041.72623119 -12895.79794565 entropy T*S EENTRO = 0.02306453 eigenvalues EBANDS = -2381.56771942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.97940800 eV energy without entropy = -373.00247254 energy(sigma->0) = -372.98709618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) : 0.1991919E+01 (-0.1513748E+01) number of electron 183.9999957 magnetization augmentation part 5.7971307 magnetization Broyden mixing: rms(total) = 0.77902E+00 rms(broyden)= 0.77780E+00 rms(prec ) = 0.81152E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1278 1.6121 1.2361 0.5353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20721.78846702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 452.29218180 PAW double counting = 14875.39181747 -14729.70912408 entropy T*S EENTRO = 0.01159655 eigenvalues EBANDS = -2310.42483920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.98748928 eV energy without entropy = -370.99908582 energy(sigma->0) = -370.99135479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9666569E+00 (-0.4943808E+00) number of electron 183.9999954 magnetization augmentation part 5.9026256 magnetization Broyden mixing: rms(total) = 0.24557E+00 rms(broyden)= 0.24448E+00 rms(prec ) = 0.26476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2178 2.2317 1.0651 1.0651 0.5094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20774.02103544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.18393070 PAW double counting = 16191.50237443 -16045.86592691 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2260.07111613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -370.02083234 eV energy without entropy = -370.03242815 energy(sigma->0) = -370.02469761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2103747E+00 (-0.7615756E-01) number of electron 183.9999955 magnetization augmentation part 5.8651673 magnetization Broyden mixing: rms(total) = 0.93937E-01 rms(broyden)= 0.93825E-01 rms(prec ) = 0.10881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1895 2.2332 1.2266 0.9914 0.9914 0.5048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20823.08122516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.34738174 PAW double counting = 16847.09830024 -16701.55835263 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2212.86750287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.81045766 eV energy without entropy = -369.82205347 energy(sigma->0) = -369.81432293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3368309E-01 (-0.6320800E-02) number of electron 183.9999955 magnetization augmentation part 5.8588118 magnetization Broyden mixing: rms(total) = 0.62502E-01 rms(broyden)= 0.62489E-01 rms(prec ) = 0.76037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 2.1509 2.1509 1.0732 1.0732 0.8530 0.5043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20839.72175042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.75249433 PAW double counting = 16844.11223908 -16698.53551554 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2196.63518304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.77677458 eV energy without entropy = -369.78837039 energy(sigma->0) = -369.78063985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2403567E-01 (-0.1820517E-02) number of electron 183.9999955 magnetization augmentation part 5.8591486 magnetization Broyden mixing: rms(total) = 0.27791E-01 rms(broyden)= 0.27779E-01 rms(prec ) = 0.41651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3536 2.4949 2.4949 0.5038 1.0480 1.0480 0.9426 0.9426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20860.02996270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.08511095 PAW double counting = 16777.62904530 -16631.99239720 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2176.69547627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.75273890 eV energy without entropy = -369.76433471 energy(sigma->0) = -369.75660417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6130226E-02 (-0.1262043E-02) number of electron 183.9999955 magnetization augmentation part 5.8585341 magnetization Broyden mixing: rms(total) = 0.17863E-01 rms(broyden)= 0.17851E-01 rms(prec ) = 0.28440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.6245 2.6245 0.5037 1.2368 1.2368 1.0454 1.0454 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20876.47044067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.37027297 PAW double counting = 16757.44722739 -16611.78684942 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2160.55775997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.74660868 eV energy without entropy = -369.75820449 energy(sigma->0) = -369.75047395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9732659E-02 (-0.1064244E-02) number of electron 183.9999955 magnetization augmentation part 5.8542067 magnetization Broyden mixing: rms(total) = 0.13929E-01 rms(broyden)= 0.13915E-01 rms(prec ) = 0.20505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 2.7537 2.7537 0.5037 1.4504 1.4504 1.0349 1.0349 1.0599 0.8498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20889.61879609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.51395515 PAW double counting = 16737.11376322 -16591.44122027 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2147.57498436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.75634133 eV energy without entropy = -369.76793715 energy(sigma->0) = -369.76020661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1178115E-01 (-0.5745731E-03) number of electron 183.9999955 magnetization augmentation part 5.8566584 magnetization Broyden mixing: rms(total) = 0.10170E-01 rms(broyden)= 0.10149E-01 rms(prec ) = 0.14092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 3.9793 2.5989 2.3030 0.5036 1.0726 1.0726 1.1310 1.1310 0.9458 0.8311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20899.65910292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.59638152 PAW double counting = 16725.89055811 -16580.20447380 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2137.64242642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.76812248 eV energy without entropy = -369.77971829 energy(sigma->0) = -369.77198775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9474899E-02 (-0.4842175E-03) number of electron 183.9999955 magnetization augmentation part 5.8548364 magnetization Broyden mixing: rms(total) = 0.63643E-02 rms(broyden)= 0.63431E-02 rms(prec ) = 0.83198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6299 5.2371 2.5782 2.2855 0.5036 1.0698 1.0698 1.1004 1.1004 1.1984 0.9699 0.8153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20908.47911052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.67186155 PAW double counting = 16723.33577908 -16577.64486735 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2128.91220115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.77759738 eV energy without entropy = -369.78919319 energy(sigma->0) = -369.78146265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5291551E-02 (-0.1567383E-03) number of electron 183.9999955 magnetization augmentation part 5.8554955 magnetization Broyden mixing: rms(total) = 0.44233E-02 rms(broyden)= 0.44142E-02 rms(prec ) = 0.56819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6006 5.4285 2.4819 2.4819 1.3232 1.0672 1.0672 1.1311 1.1311 0.5036 1.0227 0.8730 0.6960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20911.73228606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.68820719 PAW double counting = 16720.90777158 -16575.21392476 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2125.68359790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.78288893 eV energy without entropy = -369.79448474 energy(sigma->0) = -369.78675420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7525573E-02 (-0.5684733E-04) number of electron 183.9999955 magnetization augmentation part 5.8549274 magnetization Broyden mixing: rms(total) = 0.27381E-02 rms(broyden)= 0.27366E-02 rms(prec ) = 0.36426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7310 6.5024 2.9482 2.4673 2.0314 0.5036 0.9909 0.9909 1.1917 1.1917 1.0007 1.0007 0.8781 0.8059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20913.16074867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.68705754 PAW double counting = 16729.02738920 -16583.33447184 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2124.26058175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.79041451 eV energy without entropy = -369.80201032 energy(sigma->0) = -369.79427978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5625233E-02 (-0.3029683E-04) number of electron 183.9999955 magnetization augmentation part 5.8546777 magnetization Broyden mixing: rms(total) = 0.17519E-02 rms(broyden)= 0.17510E-02 rms(prec ) = 0.22584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7871 7.1315 3.3549 2.3634 2.3634 0.5036 1.0103 1.0103 1.2344 1.2344 1.0066 1.0066 0.7943 1.0341 0.9712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20914.47595223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.68219019 PAW double counting = 16733.09156410 -16587.39855595 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.94622686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.79603974 eV energy without entropy = -369.80763555 energy(sigma->0) = -369.79990501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3062610E-02 (-0.2119312E-04) number of electron 183.9999955 magnetization augmentation part 5.8546637 magnetization Broyden mixing: rms(total) = 0.14271E-02 rms(broyden)= 0.14241E-02 rms(prec ) = 0.17366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7735 7.4266 3.6656 2.3437 2.3437 1.2974 1.2974 0.5036 0.9949 0.9949 1.0366 1.0366 1.1413 0.8407 0.8407 0.8390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20914.80981852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.67441211 PAW double counting = 16732.68660597 -16586.99321450 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.60802842 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.79910235 eV energy without entropy = -369.81069816 energy(sigma->0) = -369.80296762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1170262E-02 (-0.5908540E-05) number of electron 183.9999955 magnetization augmentation part 5.8548746 magnetization Broyden mixing: rms(total) = 0.82745E-03 rms(broyden)= 0.82554E-03 rms(prec ) = 0.10534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8181 7.7548 3.9669 2.4857 2.4857 1.6789 0.5036 1.0372 1.0372 1.0657 1.0657 1.0591 1.0591 1.1450 0.7973 0.9735 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20914.88326003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.67085514 PAW double counting = 16732.47336865 -16586.77993816 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.53223924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.80027261 eV energy without entropy = -369.81186842 energy(sigma->0) = -369.80413788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1151682E-02 (-0.6373095E-05) number of electron 183.9999955 magnetization augmentation part 5.8548068 magnetization Broyden mixing: rms(total) = 0.71669E-03 rms(broyden)= 0.71569E-03 rms(prec ) = 0.85891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8710 8.0699 4.8523 2.5577 2.5577 2.0055 0.5036 1.0185 1.0185 1.2144 1.2144 1.0845 1.0845 1.0099 1.0099 0.7889 0.9081 0.9081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20914.95290901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.66848365 PAW double counting = 16731.49318894 -16585.79960664 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.46152226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.80142429 eV energy without entropy = -369.81302010 energy(sigma->0) = -369.80528956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4725141E-03 (-0.2915513E-05) number of electron 183.9999955 magnetization augmentation part 5.8548260 magnetization Broyden mixing: rms(total) = 0.45224E-03 rms(broyden)= 0.45005E-03 rms(prec ) = 0.52706E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8788 8.2647 5.1515 2.6895 2.6357 2.0587 0.5036 1.0783 1.0783 1.0992 1.0992 1.2839 1.1881 1.1881 0.9898 0.9898 0.8699 0.8699 0.7800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20915.00605963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.66847548 PAW double counting = 16731.66146039 -16585.96820556 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.40850850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.80189681 eV energy without entropy = -369.81349262 energy(sigma->0) = -369.80576208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2038129E-03 (-0.8230707E-06) number of electron 183.9999955 magnetization augmentation part 5.8547556 magnetization Broyden mixing: rms(total) = 0.21687E-03 rms(broyden)= 0.21673E-03 rms(prec ) = 0.28015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9049 8.3691 5.5372 3.0075 2.6129 1.8869 1.8869 0.5036 1.1111 1.1111 1.0568 1.0568 1.2662 1.2662 1.0086 1.0086 0.9684 0.8763 0.8763 0.7826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20915.02990912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.66860092 PAW double counting = 16731.35657264 -16585.66332469 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.38498138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.80210062 eV energy without entropy = -369.81369643 energy(sigma->0) = -369.80596589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1368682E-03 (-0.6480472E-06) number of electron 183.9999955 magnetization augmentation part 5.8547741 magnetization Broyden mixing: rms(total) = 0.23698E-03 rms(broyden)= 0.23686E-03 rms(prec ) = 0.26410E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9026 8.5501 5.7290 3.2188 2.5064 2.1913 1.8393 1.1748 1.1748 1.0577 1.0577 1.2833 1.2833 0.5036 1.0238 1.0238 0.9481 0.9481 0.8782 0.8782 0.7806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20915.03888538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.66821977 PAW double counting = 16731.20050035 -16585.50714736 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.37586588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.80223749 eV energy without entropy = -369.81383330 energy(sigma->0) = -369.80610276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4484527E-04 (-0.2200369E-06) number of electron 183.9999955 magnetization augmentation part 5.8547807 magnetization Broyden mixing: rms(total) = 0.16710E-03 rms(broyden)= 0.16708E-03 rms(prec ) = 0.18691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9063 8.5984 5.9353 3.4067 2.5117 2.2702 2.1293 1.2226 1.2226 0.5036 1.2689 1.2689 1.0236 1.0236 1.0762 1.0762 0.9737 0.9737 0.9996 0.7807 0.8838 0.8838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20915.04662175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.66825287 PAW double counting = 16731.35124561 -16585.65785735 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.36824273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.80228233 eV energy without entropy = -369.81387814 energy(sigma->0) = -369.80614760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3242078E-04 (-0.1896136E-06) number of electron 183.9999955 magnetization augmentation part 5.8547973 magnetization Broyden mixing: rms(total) = 0.12772E-03 rms(broyden)= 0.12762E-03 rms(prec ) = 0.14046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9223 8.7192 6.2318 3.7850 2.5628 2.5628 1.9554 1.2747 1.2747 0.5036 1.0384 1.0384 1.2902 1.2902 1.0905 1.0905 1.2013 0.9509 0.9509 0.9808 0.7807 0.8584 0.8584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20915.04900617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.66822781 PAW double counting = 16731.41044271 -16585.71701761 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.36590252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.80231475 eV energy without entropy = -369.81391056 energy(sigma->0) = -369.80618002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1638882E-04 (-0.8472504E-07) number of electron 183.9999955 magnetization augmentation part 5.8547849 magnetization Broyden mixing: rms(total) = 0.64507E-04 rms(broyden)= 0.64468E-04 rms(prec ) = 0.74838E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9174 8.7454 6.4723 4.0430 2.5976 2.5976 2.0271 1.2347 1.2347 1.3873 1.3377 1.3377 0.5036 1.0475 1.0475 1.0600 1.0600 1.0067 1.0067 0.9747 0.8760 0.8760 0.7810 0.8450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20915.05362999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.66831421 PAW double counting = 16731.41763866 -16585.72425959 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.36133544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.80233114 eV energy without entropy = -369.81392695 energy(sigma->0) = -369.80619641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9323838E-05 (-0.4581131E-07) number of electron 183.9999955 magnetization augmentation part 5.8547849 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14567.99763961 -Hartree energ DENC = -20915.05679978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.66836776 PAW double counting = 16731.42823301 -16585.73485795 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2122.35822452 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -369.80234047 eV energy without entropy = -369.81393628 energy(sigma->0) = -369.80620574 -------------------------------------------------------------------------------------------------------- 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 -57.5320 2 -57.7904 3 -58.0437 4 -58.6922 5 -58.5916 6 -57.6106 7 -93.4340 8 -93.4411 9 -94.3909 10 -93.9132 11 -93.2626 12 -94.4249 13 -93.9598 14 -93.5431 15 -93.1604 16 -93.0701 17 -79.7433 18 -80.2858 19 -80.5311 20 -80.2693 21 -80.3802 22 -80.3280 23 -79.9545 24 -79.7937 25 -72.8087 26 -72.6310 27 -72.5241 28 -72.2482 29 -72.3720 30 -72.4041 31 -41.8657 32 -41.6474 33 -43.6891 34 -41.4760 35 -41.4464 36 -41.5662 37 -41.8856 38 -41.9193 39 -41.8651 40 -44.8899 41 -44.7748 42 -41.0311 43 -40.3150 44 -39.4224 45 -39.8617 46 -39.6803 47 -40.2548 48 -43.2898 49 -43.3903 50 -41.1772 51 -39.4629 52 -42.1295 53 -41.7332 54 -44.2575 55 -40.5447 56 -40.9105 57 -40.7985 58 -40.9611 59 -41.0321 60 -40.9385 61 -44.2967 62 -43.8184 63 -40.1658 64 -39.7636 65 -40.0012 66 -40.0200 67 -39.7541 68 -40.0901 69 -42.9445 70 -43.2176 71 -43.0115 72 -43.0558 E-fermi : -4.3802 XC(G=0): -1.0580 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1193 2.00000 2 -24.5821 2.00000 3 -24.5537 2.00000 4 -24.4895 2.00000 5 -24.2446 2.00000 6 -24.1492 2.00000 7 -23.9754 2.00000 8 -23.6367 2.00000 9 -20.9279 2.00000 10 -20.5404 2.00000 11 -20.4254 2.00000 12 -20.3973 2.00000 13 -19.5252 2.00000 14 -17.8964 2.00000 15 -17.4386 2.00000 16 -16.9496 2.00000 17 -16.9044 2.00000 18 -16.5367 2.00000 19 -16.0972 2.00000 20 -15.5051 2.00000 21 -13.7173 2.00000 22 -13.6591 2.00000 23 -13.3705 2.00000 24 -13.2156 2.00000 25 -12.9399 2.00000 26 -12.8593 2.00000 27 -12.6759 2.00000 28 -12.6190 2.00000 29 -12.3881 2.00000 30 -12.1611 2.00000 31 -11.5448 2.00000 32 -11.5102 2.00000 33 -11.4920 2.00000 34 -11.3666 2.00000 35 -11.1726 2.00000 36 -10.9721 2.00000 37 -10.8136 2.00000 38 -10.3997 2.00000 39 -10.1826 2.00000 40 -10.1639 2.00000 41 -9.9797 2.00000 42 -9.8501 2.00000 43 -9.7714 2.00000 44 -9.6988 2.00000 45 -9.6178 2.00000 46 -9.5846 2.00000 47 -9.5679 2.00000 48 -9.3665 2.00000 49 -9.3207 2.00000 50 -9.1812 2.00000 51 -9.1613 2.00000 52 -9.0005 2.00000 53 -8.9498 2.00000 54 -8.8617 2.00000 55 -8.8446 2.00000 56 -8.7200 2.00000 57 -8.6322 2.00000 58 -8.6116 2.00000 59 -8.4990 2.00000 60 -8.4915 2.00000 61 -8.4050 2.00000 62 -8.3053 2.00000 63 -8.2189 2.00000 64 -8.1436 2.00000 65 -8.1239 2.00000 66 -8.0621 2.00000 67 -7.9145 2.00000 68 -7.8782 2.00000 69 -7.7693 2.00000 70 -7.6341 2.00000 71 -7.6031 2.00000 72 -7.5337 2.00000 73 -7.4691 2.00000 74 -7.2896 2.00000 75 -7.2644 2.00000 76 -7.2487 2.00000 77 -7.2207 2.00000 78 -7.1814 2.00000 79 -7.0298 2.00000 80 -6.9033 2.00000 81 -6.8048 2.00000 82 -6.7376 2.00000 83 -6.2309 2.00000 84 -6.1384 2.00000 85 -6.0609 2.00000 86 -6.0590 2.00000 87 -6.0063 2.00000 88 -5.8531 2.00000 89 -5.7209 2.00000 90 -5.5330 2.00000 91 -5.4573 2.00000 92 -4.5486 2.00000 93 -3.2958 -0.00000 94 -1.3062 -0.00000 95 -0.9394 -0.00000 96 -0.8656 -0.00000 97 -0.7639 -0.00000 98 -0.6121 -0.00000 99 -0.5031 -0.00000 100 -0.4045 -0.00000 101 -0.3748 -0.00000 102 -0.2465 -0.00000 103 -0.1131 -0.00000 104 -0.0800 -0.00000 105 -0.0498 -0.00000 106 0.0306 -0.00000 107 0.1020 -0.00000 108 0.2172 -0.00000 109 0.2413 -0.00000 110 0.3265 -0.00000 111 0.3795 -0.00000 112 0.4056 -0.00000 113 0.4332 -0.00000 114 0.4780 -0.00000 115 0.5666 -0.00000 116 0.5857 -0.00000 117 0.5926 -0.00000 118 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-3.266 0.059 0.149 0.046 0.008 0.025 0.009 -3.266 1.433 -0.039 -0.126 -0.034 -0.004 -0.014 -0.006 0.059 -0.039 1.595 -0.013 -0.006 0.139 -0.005 0.006 0.149 -0.126 -0.013 1.619 0.042 -0.005 0.138 0.003 0.046 -0.034 -0.006 0.042 1.680 0.006 0.003 0.131 0.008 -0.004 0.139 -0.005 0.006 0.012 -0.001 0.001 0.025 -0.014 -0.005 0.138 0.003 -0.001 0.012 0.000 0.009 -0.006 0.006 0.003 0.131 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 4069.33770 4237.99289 6260.65460 305.30686 -587.85143 1125.32394 Hartree 6101.23675 6438.73538 8375.08515 324.44095 -486.10549 1049.20081 E(xc) -714.12584 -714.50290 -713.68799 0.21245 -0.38214 0.03353 Local -12161.31555-12683.66267-16582.37023 -636.05381 1047.16734 -2169.33258 n-local 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0.119286 8.29001 7.40920 5.52228 -0.006582 -0.004122 -0.081225 9.41018 7.50007 4.13216 -0.103734 0.123889 0.051848 7.65272 7.51208 3.84593 0.104359 -0.051816 0.093803 3.75275 9.18254 3.00687 -0.176636 -0.121915 -0.118396 4.08473 8.72824 4.69551 -0.051630 -0.027866 -0.001336 5.21067 8.24847 3.41294 0.027633 0.074184 -0.020145 5.64952 11.65547 1.97826 -0.083759 0.139106 -0.217856 3.55942 11.56849 4.87273 -0.302742 0.039356 0.118281 10.99193 11.03893 4.09062 0.983550 1.740726 -0.621169 11.30221 11.72605 6.61084 -0.214871 -1.019561 -0.652590 14.44501 9.52384 5.57717 -1.722244 -0.869272 -1.150448 13.12428 7.63893 3.79614 -0.213901 2.334627 1.270689 10.57140 7.10963 7.35316 0.157954 0.202125 -0.241560 12.73938 7.75295 8.13988 0.609003 0.064419 -0.324114 9.86995 9.48842 8.84518 -0.746420 -0.355872 -0.558681 11.22643 9.70173 9.52958 1.209744 0.128556 0.236793 13.10599 11.72861 4.35514 -1.487195 -3.618384 -2.254646 10.61215 12.53955 3.96631 -0.221966 -1.523647 0.657392 19.93186 13.16554 8.04668 -1.032062 -0.453796 0.129237 21.22304 13.34122 7.18610 -2.318820 -2.193551 -1.945411 17.58109 12.39900 4.66850 0.145084 -0.006228 0.440676 18.16149 12.53042 9.05204 -2.725407 -2.907352 -1.675731 17.46156 10.55987 9.32128 1.256872 2.066976 -2.735191 16.43349 11.35264 7.99260 2.250842 1.398942 1.337695 17.45485 16.48645 6.47426 0.634105 -0.632981 0.008354 17.52056 15.65111 8.01123 0.212667 -0.224516 -0.149320 16.57212 15.00899 6.67411 0.801440 -0.428842 -0.013037 18.91218 15.13305 3.90011 0.166473 -0.226065 0.889541 20.39372 16.39937 7.21907 0.023529 -0.366271 -1.272206 18.99244 8.27241 4.70964 0.118599 0.307838 0.099330 19.93991 7.82674 6.97023 -0.049921 -0.115020 -0.184644 15.45082 5.81109 5.62568 0.465503 0.440428 0.104073 16.43944 7.33890 3.94878 0.017102 0.144113 0.029337 15.57474 8.37034 8.45898 0.217538 -0.291684 -0.391569 16.06891 5.96736 8.22696 0.186856 0.160629 -0.155788 17.82623 8.66811 9.64611 0.074521 -0.544334 0.002635 18.61141 7.18671 9.63545 0.383388 -0.347934 -0.058448 18.45525 5.43399 3.86347 -0.147242 0.048758 0.123531 17.99555 4.42136 5.10389 -0.122916 0.104833 0.042115 ----------------------------------------------------------------------------------- total drift: 0.012874 0.045394 0.000827 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -369.8023404658 eV energy without entropy= -369.8139362765 energy(sigma->0) = -369.80620574 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.676 1.523 0.014 2.213 2 0.670 1.497 0.017 2.184 3 0.672 1.510 0.017 2.200 4 0.662 1.344 0.011 2.017 5 0.652 1.277 0.009 1.938 6 0.667 1.438 0.016 2.122 7 0.676 0.957 0.314 1.947 8 0.677 0.985 0.332 1.994 9 0.674 0.880 0.262 1.816 10 0.673 0.796 0.143 1.612 11 0.676 0.975 0.235 1.887 12 0.651 0.843 0.277 1.771 13 0.666 0.826 0.232 1.724 14 0.670 0.926 0.246 1.843 15 0.675 0.942 0.211 1.828 16 0.676 0.958 0.226 1.860 17 1.245 2.941 0.010 4.197 18 1.260 2.909 0.007 4.176 19 1.243 2.953 0.010 4.206 20 1.247 2.946 0.011 4.204 21 1.251 2.888 0.009 4.149 22 1.249 2.940 0.006 4.195 23 1.232 2.948 0.008 4.188 24 1.257 2.863 0.009 4.129 25 0.983 2.161 0.007 3.151 26 0.971 2.231 0.015 3.218 27 1.063 1.813 0.006 2.882 28 0.974 2.144 0.006 3.124 29 0.961 2.237 0.014 3.212 30 0.965 2.219 0.014 3.197 31 0.159 0.002 0.000 0.162 32 0.157 0.002 0.000 0.160 33 0.146 0.006 0.000 0.152 34 0.161 0.002 0.000 0.163 35 0.160 0.002 0.000 0.162 36 0.161 0.002 0.000 0.163 37 0.163 0.002 0.000 0.165 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.156 0.006 0.000 0.162 41 0.157 0.006 0.000 0.163 42 0.112 0.001 0.000 0.113 43 0.141 0.001 0.000 0.142 44 0.129 0.000 0.000 0.130 45 0.124 0.000 0.000 0.124 46 0.151 0.001 0.000 0.151 47 0.153 0.001 0.000 0.153 48 0.164 0.004 0.000 0.168 49 0.165 0.004 0.000 0.169 50 0.117 0.001 0.000 0.118 51 0.107 0.000 0.000 0.108 52 0.157 0.002 0.000 0.160 53 0.125 0.001 0.000 0.127 54 0.148 0.005 0.000 0.154 55 0.122 0.001 0.000 0.123 56 0.134 0.001 0.000 0.135 57 0.139 0.001 0.000 0.140 58 0.157 0.002 0.000 0.159 59 0.161 0.002 0.000 0.163 60 0.158 0.002 0.000 0.160 61 0.148 0.005 0.000 0.154 62 0.147 0.005 0.000 0.153 63 0.151 0.001 0.000 0.151 64 0.152 0.001 0.000 0.153 65 0.147 0.001 0.000 0.148 66 0.151 0.001 0.000 0.152 67 0.149 0.001 0.000 0.149 68 0.150 0.001 0.000 0.150 69 0.158 0.004 0.000 0.162 70 0.164 0.004 0.000 0.168 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 32.86 53.97 2.70 89.53 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. 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): 672.971 User time (sec): 608.255 System time (sec): 64.716 Elapsed time (sec): 674.053 Maximum memory used (kb): 1292380. Average memory used (kb): N/A Minor page faults: 357811 Major page faults: 0 Voluntary context switches: 12316