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 09:35:05 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 0.227 0.525 0.347- 31 1.10 32 1.10 8 1.83 7 1.87 2 0.281 0.394 0.300- 34 1.10 35 1.10 36 1.11 7 1.87 3 0.151 0.453 0.249- 38 1.10 39 1.10 37 1.10 8 1.87 4 0.659 0.647 0.465- 52 1.11 53 1.12 12 1.85 13 1.92 5 0.579 0.579 0.547- 55 1.21 56 1.22 12 1.92 6 0.584 0.775 0.463- 60 1.11 59 1.11 58 1.11 13 1.95 7 0.280 0.487 0.306- 18 1.64 17 1.66 1 1.87 2 1.87 8 0.182 0.533 0.267- 20 1.67 19 1.68 1 1.83 3 1.87 9 0.364 0.532 0.378- 42 1.49 43 1.56 18 1.56 25 1.75 10 0.440 0.466 0.334- 44 1.61 25 1.77 27 2.09 11 0.385 0.413 0.504- 46 1.41 47 1.47 25 1.76 26 1.78 12 0.616 0.582 0.443- 22 1.63 21 1.83 4 1.85 5 1.92 13 0.638 0.731 0.419- 24 1.69 23 1.69 4 1.92 6 1.95 14 0.626 0.421 0.411- 63 1.43 64 1.50 22 1.71 28 1.73 15 0.556 0.324 0.341- 66 1.43 65 1.48 30 1.77 28 1.88 16 0.554 0.367 0.540- 68 1.48 67 1.53 29 1.66 28 1.73 17 0.294 0.516 0.206- 33 0.99 7 1.66 18 0.314 0.515 0.384- 9 1.56 7 1.64 19 0.206 0.562 0.174- 40 0.96 8 1.68 20 0.146 0.593 0.297- 41 0.97 8 1.67 21 0.580 0.594 0.347- 54 0.98 12 1.83 22 0.631 0.504 0.443- 12 1.63 14 1.71 23 0.629 0.719 0.309- 61 0.98 13 1.69 24 0.679 0.788 0.426- 62 0.99 13 1.69 25 0.394 0.460 0.407- 9 1.75 11 1.76 10 1.77 26 0.358 0.457 0.593- 48 1.00 49 1.00 11 1.78 27 0.424 0.557 0.274- 50 1.24 10 2.09 28 0.578 0.377 0.436- 14 1.73 16 1.73 15 1.88 29 0.589 0.385 0.622- 69 1.08 70 1.09 16 1.66 30 0.592 0.260 0.304- 72 0.99 71 1.00 15 1.77 31 0.217 0.496 0.406- 1 1.10 32 0.237 0.574 0.371- 1 1.10 33 0.270 0.541 0.176- 17 0.99 34 0.275 0.370 0.366- 2 1.10 35 0.312 0.374 0.274- 2 1.10 36 0.254 0.377 0.255- 2 1.11 37 0.124 0.460 0.199- 3 1.10 38 0.135 0.437 0.311- 3 1.10 39 0.173 0.413 0.226- 3 1.10 40 0.187 0.582 0.130- 19 0.96 41 0.118 0.579 0.322- 20 0.97 42 0.377 0.554 0.286- 9 1.49 43 0.375 0.591 0.442- 9 1.56 44 0.484 0.461 0.394- 10 1.61 45 0.448 0.402 0.251- 46 0.354 0.362 0.479- 11 1.41 47 0.426 0.387 0.544- 11 1.47 48 0.327 0.474 0.584- 26 1.00 49 0.374 0.487 0.636- 26 1.00 50 0.459 0.571 0.313- 27 1.24 51 0.386 0.597 0.294- 52 0.648 0.650 0.536- 4 1.11 53 0.696 0.649 0.469- 4 1.12 54 0.592 0.622 0.299- 21 0.98 55 0.586 0.613 0.613- 5 1.21 56 0.582 0.520 0.568- 5 1.22 57 0.539 0.598 0.503- 58 0.582 0.826 0.434- 6 1.11 59 0.584 0.784 0.536- 6 1.11 60 0.551 0.753 0.448- 6 1.11 61 0.632 0.756 0.265- 23 0.98 62 0.679 0.814 0.483- 24 0.99 63 0.634 0.416 0.317- 14 1.43 64 0.664 0.397 0.468- 14 1.50 65 0.516 0.291 0.376- 15 1.48 66 0.549 0.366 0.266- 15 1.43 67 0.518 0.418 0.558- 16 1.53 68 0.536 0.299 0.550- 16 1.48 69 0.594 0.436 0.643- 29 1.08 70 0.619 0.358 0.642- 29 1.09 71 0.616 0.272 0.260- 30 1.00 72 0.600 0.222 0.343- 30 0.99 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) 0.227066590 0.524649970 0.347080110 0.280652080 0.393654730 0.300279540 0.150585690 0.453291540 0.248874550 0.658914250 0.647275630 0.465484760 0.579283530 0.579476840 0.546909670 0.584246600 0.775433090 0.462708420 0.280273280 0.487204460 0.305766940 0.181593100 0.533186940 0.266884050 0.364241620 0.532395570 0.377668540 0.439979950 0.465539940 0.333738660 0.384500210 0.412681780 0.503862090 0.616456880 0.582408380 0.442825630 0.637938520 0.730955780 0.418911870 0.626447630 0.421442290 0.411311600 0.556483330 0.324211530 0.341378490 0.554386230 0.366875110 0.539575420 0.294146720 0.516219470 0.206172630 0.313638090 0.514639730 0.384210950 0.206384230 0.561545490 0.173940000 0.145943630 0.593489890 0.296738510 0.579801670 0.594064800 0.346778020 0.630638480 0.503643550 0.442541090 0.628685810 0.719142810 0.308947440 0.679406460 0.787652780 0.426470510 0.394042480 0.460314920 0.407322860 0.358400560 0.456781290 0.593049020 0.423767120 0.556594250 0.273831800 0.578492390 0.377169770 0.435536290 0.589041240 0.385256920 0.622459710 0.592054600 0.259585200 0.303504960 0.217059990 0.496028400 0.406208280 0.237388770 0.574343680 0.370619560 0.269785380 0.540659520 0.175892000 0.275233720 0.370160720 0.365951800 0.312447120 0.374359990 0.273532590 0.253892790 0.376591940 0.254837350 0.124066100 0.459927850 0.199017200 0.135058740 0.436732900 0.311489860 0.172535520 0.412762580 0.225942320 0.187456270 0.582482260 0.130140100 0.117973010 0.578977850 0.322094670 0.376906000 0.553856950 0.285758210 0.374891660 0.591348150 0.441866010 0.484168290 0.460674910 0.394046600 0.448150990 0.401653850 0.251467090 0.354160220 0.362414880 0.479356140 0.425878230 0.386741310 0.543716130 0.327467320 0.474123990 0.583881240 0.374098040 0.486952280 0.635983490 0.458727110 0.571191560 0.313129420 0.386114050 0.596889730 0.294052700 0.647769500 0.650142550 0.536126180 0.696101030 0.649452920 0.468875950 0.592170660 0.622335900 0.299240200 0.585770020 0.613105350 0.613008750 0.581758050 0.520398070 0.567711730 0.539198380 0.598063180 0.503381830 0.581787500 0.826457380 0.433640460 0.584347900 0.783586610 0.536009270 0.551324260 0.752793200 0.447511130 0.631962500 0.755542010 0.265407340 0.679073650 0.813637990 0.482889510 0.633759420 0.416397290 0.317154450 0.664095710 0.397130800 0.468082900 0.515989910 0.291217830 0.376256680 0.548944900 0.366012410 0.265838950 0.517734170 0.418498300 0.557855060 0.535561230 0.298818000 0.549859610 0.594323660 0.436422580 0.642888750 0.619050440 0.358219830 0.641942240 0.615601660 0.271889260 0.259590130 0.600401050 0.221521730 0.342790010 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) 0.22706659 0.52464997 0.34708011 0.28065208 0.39365473 0.30027954 0.15058569 0.45329154 0.24887455 0.65891425 0.64727563 0.46548476 0.57928353 0.57947684 0.54690967 0.58424660 0.77543309 0.46270842 0.28027328 0.48720446 0.30576694 0.18159310 0.53318694 0.26688405 0.36424162 0.53239557 0.37766854 0.43997995 0.46553994 0.33373866 0.38450021 0.41268178 0.50386209 0.61645688 0.58240838 0.44282563 0.63793852 0.73095578 0.41891187 0.62644763 0.42144229 0.41131160 0.55648333 0.32421153 0.34137849 0.55438623 0.36687511 0.53957542 0.29414672 0.51621947 0.20617263 0.31363809 0.51463973 0.38421095 0.20638423 0.56154549 0.17394000 0.14594363 0.59348989 0.29673851 0.57980167 0.59406480 0.34677802 0.63063848 0.50364355 0.44254109 0.62868581 0.71914281 0.30894744 0.67940646 0.78765278 0.42647051 0.39404248 0.46031492 0.40732286 0.35840056 0.45678129 0.59304902 0.42376712 0.55659425 0.27383180 0.57849239 0.37716977 0.43553629 0.58904124 0.38525692 0.62245971 0.59205460 0.25958520 0.30350496 0.21705999 0.49602840 0.40620828 0.23738877 0.57434368 0.37061956 0.26978538 0.54065952 0.17589200 0.27523372 0.37016072 0.36595180 0.31244712 0.37435999 0.27353259 0.25389279 0.37659194 0.25483735 0.12406610 0.45992785 0.19901720 0.13505874 0.43673290 0.31148986 0.17253552 0.41276258 0.22594232 0.18745627 0.58248226 0.13014010 0.11797301 0.57897785 0.32209467 0.37690600 0.55385695 0.28575821 0.37489166 0.59134815 0.44186601 0.48416829 0.46067491 0.39404660 0.44815099 0.40165385 0.25146709 0.35416022 0.36241488 0.47935614 0.42587823 0.38674131 0.54371613 0.32746732 0.47412399 0.58388124 0.37409804 0.48695228 0.63598349 0.45872711 0.57119156 0.31312942 0.38611405 0.59688973 0.29405270 0.64776950 0.65014255 0.53612618 0.69610103 0.64945292 0.46887595 0.59217066 0.62233590 0.29924020 0.58577002 0.61310535 0.61300875 0.58175805 0.52039807 0.56771173 0.53919838 0.59806318 0.50338183 0.58178750 0.82645738 0.43364046 0.58434790 0.78358661 0.53600927 0.55132426 0.75279320 0.44751113 0.63196250 0.75554201 0.26540734 0.67907365 0.81363799 0.48288951 0.63375942 0.41639729 0.31715445 0.66409571 0.39713080 0.46808290 0.51598991 0.29121783 0.37625668 0.54894490 0.36601241 0.26583895 0.51773417 0.41849830 0.55785506 0.53556123 0.29881800 0.54985961 0.59432366 0.43642258 0.64288875 0.61905044 0.35821983 0.64194224 0.61560166 0.27188926 0.25959013 0.60040105 0.22152173 0.34279001 position of ions in cartesian coordinates (Angst): 6.81199770 10.49299940 5.20620165 8.41956240 7.87309460 4.50419310 4.51757070 9.06583080 3.73311825 19.76742750 12.94551260 6.98227140 17.37850590 11.58953680 8.20364505 17.52739800 15.50866180 6.94062630 8.40819840 9.74408920 4.58650410 5.44779300 10.66373880 4.00326075 10.92724860 10.64791140 5.66502810 13.19939850 9.31079880 5.00607990 11.53500630 8.25363560 7.55793135 18.49370640 11.64816760 6.64238445 19.13815560 14.61911560 6.28367805 18.79342890 8.42884580 6.16967400 16.69449990 6.48423060 5.12067735 16.63158690 7.33750220 8.09363130 8.82440160 10.32438940 3.09258945 9.40914270 10.29279460 5.76316425 6.19152690 11.23090980 2.60910000 4.37830890 11.86979780 4.45107765 17.39405010 11.88129600 5.20167030 18.91915440 10.07287100 6.63811635 18.86057430 14.38285620 4.63421160 20.38219380 15.75305560 6.39705765 11.82127440 9.20629840 6.10984290 10.75201680 9.13562580 8.89573530 12.71301360 11.13188500 4.10747700 17.35477170 7.54339540 6.53304435 17.67123720 7.70513840 9.33689565 17.76163800 5.19170400 4.55257440 6.51179970 9.92056800 6.09312420 7.12166310 11.48687360 5.55929340 8.09356140 10.81319040 2.63838000 8.25701160 7.40321440 5.48927700 9.37341360 7.48719980 4.10298885 7.61678370 7.53183880 3.82256025 3.72198300 9.19855700 2.98525800 4.05176220 8.73465800 4.67234790 5.17606560 8.25525160 3.38913480 5.62368810 11.64964520 1.95210150 3.53919030 11.57955700 4.83142005 11.30718000 11.07713900 4.28637315 11.24674980 11.82696300 6.62799015 14.52504870 9.21349820 5.91069900 13.44452970 8.03307700 3.77200635 10.62480660 7.24829760 7.19034210 12.77634690 7.73482620 8.15574195 9.82401960 9.48247980 8.75821860 11.22294120 9.73904560 9.53975235 13.76181330 11.42383120 4.69694130 11.58342150 11.93779460 4.41079050 19.43308500 13.00285100 8.04189270 20.88303090 12.98905840 7.03313925 17.76511980 12.44671800 4.48860300 17.57310060 12.26210700 9.19513125 17.45274150 10.40796140 8.51567595 16.17595140 11.96126360 7.55072745 17.45362500 16.52914760 6.50460690 17.53043700 15.67173220 8.04013905 16.53972780 15.05586400 6.71266695 18.95887500 15.11084020 3.98111010 20.37220950 16.27275980 7.24334265 19.01278260 8.32794580 4.75731675 19.92287130 7.94261600 7.02124350 15.47969730 5.82435660 5.64385020 16.46834700 7.32024820 3.98758425 15.53202510 8.36996600 8.36782590 16.06683690 5.97636000 8.24789415 17.82970980 8.72845160 9.64333125 18.57151320 7.16439660 9.62913360 18.46804980 5.43778520 3.89385195 18.01203150 4.43043460 5.14185015 -------------------------------------------------------------------------------------------------------- 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 563038. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8006. 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 2409 Maximum index for augmentation-charges 1421 (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) : 0.1424539E+04 (-0.4403185E+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 = 15029.82605316 -Hartree energ DENC = -20587.23064025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.12684451 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06480626 eigenvalues EBANDS = -1085.96815967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1424.53924366 eV energy without entropy = 1424.60404993 energy(sigma->0) = 1424.56084575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1197303E+04 (-0.1124327E+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 = 15029.82605316 -Hartree energ DENC = -20587.23064025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.12684451 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04061124 eigenvalues EBANDS = -2283.37648500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.23633584 eV energy without entropy = 227.19572460 energy(sigma->0) = 227.22279876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5754021E+03 (-0.5703964E+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 = 15029.82605316 -Hartree energ DENC = -20587.23064025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.12684451 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2858.74961784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -348.16581244 eV energy without entropy = -348.17740825 energy(sigma->0) = -348.16967771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7039326E+02 (-0.6997090E+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 = 15029.82605316 -Hartree energ DENC = -20587.23064025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.12684451 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2929.14287584 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -418.55907044 eV energy without entropy = -418.57066625 energy(sigma->0) = -418.56293571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1803144E+01 (-0.1798846E+01) number of electron 184.0000065 magnetization augmentation part 8.1176556 magnetization Broyden mixing: rms(total) = 0.41484E+01 rms(broyden)= 0.41459E+01 rms(prec ) = 0.43078E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -20587.23064025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.12684451 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2930.94601997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -420.36221457 eV energy without entropy = -420.37381038 energy(sigma->0) = -420.36607984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4358283E+02 (-0.1476553E+02) number of electron 184.0000050 magnetization augmentation part 6.1384904 magnetization Broyden mixing: rms(total) = 0.20211E+01 rms(broyden)= 0.20203E+01 rms(prec ) = 0.20569E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 1.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21005.27753983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 446.63752608 PAW double counting = 9850.45785836 -9704.65898701 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2489.01760036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.77938818 eV energy without entropy = -376.79098400 energy(sigma->0) = -376.78325346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2980804E+01 (-0.1098500E+01) number of electron 184.0000048 magnetization augmentation part 5.9193725 magnetization Broyden mixing: rms(total) = 0.10211E+01 rms(broyden)= 0.10209E+01 rms(prec ) = 0.10461E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 1.2706 1.2706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21127.08976997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.43753677 PAW double counting = 14207.80486735 -14062.45049895 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2370.58007392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.79858416 eV energy without entropy = -373.81017997 energy(sigma->0) = -373.80244943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1404379E+01 (-0.1886387E+00) number of electron 184.0000050 magnetization augmentation part 5.9880398 magnetization Broyden mixing: rms(total) = 0.41123E+00 rms(broyden)= 0.41119E+00 rms(prec ) = 0.42910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 2.2865 1.0759 1.0759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21203.19637408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.46436780 PAW double counting = 16382.37565937 -16237.19822739 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2296.91898537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.39420511 eV energy without entropy = -372.40580092 energy(sigma->0) = -372.39807038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5092082E+00 (-0.5765674E-01) number of electron 184.0000050 magnetization augmentation part 5.9593247 magnetization Broyden mixing: rms(total) = 0.93385E-01 rms(broyden)= 0.93329E-01 rms(prec ) = 0.11224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3983 2.2707 1.0272 1.0272 1.2681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21284.76989491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.39592554 PAW double counting = 17900.65930007 -17755.70708801 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2218.54259417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.88499694 eV energy without entropy = -371.89659275 energy(sigma->0) = -371.88886221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5156144E-01 (-0.7939902E-02) number of electron 184.0000049 magnetization augmentation part 5.9533784 magnetization Broyden mixing: rms(total) = 0.62193E-01 rms(broyden)= 0.62179E-01 rms(prec ) = 0.78832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.2022 1.0847 1.0847 0.8818 1.7237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21305.49682080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.84875632 PAW double counting = 17914.14198387 -17769.13628583 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2198.27042362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.83343549 eV energy without entropy = -371.84503130 energy(sigma->0) = -371.83730076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3039127E-01 (-0.2681955E-02) number of electron 184.0000049 magnetization augmentation part 5.9499604 magnetization Broyden mixing: rms(total) = 0.36605E-01 rms(broyden)= 0.36597E-01 rms(prec ) = 0.52195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 2.3166 2.3166 0.9862 0.9862 1.0822 1.0822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21325.34606529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.20337423 PAW double counting = 17905.92736523 -17760.85862265 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2178.80845030 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.80304422 eV energy without entropy = -371.81464003 energy(sigma->0) = -371.80690949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1483867E-01 (-0.1367156E-02) number of electron 184.0000049 magnetization augmentation part 5.9480787 magnetization Broyden mixing: rms(total) = 0.19253E-01 rms(broyden)= 0.19248E-01 rms(prec ) = 0.32675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 2.8965 2.5076 1.1242 1.1242 0.9966 0.9926 0.9926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21345.23711523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.51249404 PAW double counting = 17878.71236619 -17733.59858964 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2159.25671548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.78820555 eV energy without entropy = -371.79980136 energy(sigma->0) = -371.79207082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1901418E-03 (-0.1092413E-02) number of electron 184.0000049 magnetization augmentation part 5.9476403 magnetization Broyden mixing: rms(total) = 0.13882E-01 rms(broyden)= 0.13878E-01 rms(prec ) = 0.22078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5399 3.1483 2.5477 1.2553 0.9556 1.1373 1.1373 1.0687 1.0687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21363.45173318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.74960496 PAW double counting = 17856.90007631 -17711.75320860 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2141.31248974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.78839569 eV energy without entropy = -371.79999150 energy(sigma->0) = -371.79226096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1272056E-01 (-0.7111973E-03) number of electron 184.0000049 magnetization augmentation part 5.9454264 magnetization Broyden mixing: rms(total) = 0.89636E-02 rms(broyden)= 0.89583E-02 rms(prec ) = 0.13998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6595 4.1263 2.5756 2.0692 1.0125 1.0125 1.1916 1.0517 1.0517 0.8443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21375.77226697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.84836013 PAW double counting = 17837.89810214 -17692.74650680 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2129.10815932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.80111625 eV energy without entropy = -371.81271206 energy(sigma->0) = -371.80498152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9980125E-02 (-0.3440842E-03) number of electron 184.0000049 magnetization augmentation part 5.9450985 magnetization Broyden mixing: rms(total) = 0.59546E-02 rms(broyden)= 0.59519E-02 rms(prec ) = 0.83247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7389 5.0722 2.5106 2.5106 1.0667 1.0667 1.0608 1.0608 1.0437 1.0437 0.9532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21385.93071158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91428595 PAW double counting = 17827.76857219 -17682.61004195 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2119.03255555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.81109637 eV energy without entropy = -371.82269218 energy(sigma->0) = -371.81496164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8192408E-02 (-0.1539537E-03) number of electron 184.0000049 magnetization augmentation part 5.9452151 magnetization Broyden mixing: rms(total) = 0.45005E-02 rms(broyden)= 0.44972E-02 rms(prec ) = 0.58462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7251 5.5435 2.6822 2.4652 1.0444 1.0444 1.1954 1.1954 1.0359 1.0323 1.0323 0.7049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21390.15719716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.93567369 PAW double counting = 17832.62924223 -17687.47010935 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2114.83625276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.81928878 eV energy without entropy = -371.83088459 energy(sigma->0) = -371.82315405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6990977E-02 (-0.3355776E-04) number of electron 184.0000049 magnetization augmentation part 5.9455481 magnetization Broyden mixing: rms(total) = 0.29022E-02 rms(broyden)= 0.29015E-02 rms(prec ) = 0.39189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7860 6.2095 2.7924 2.4693 1.7791 1.0460 1.0460 1.1579 1.1579 1.0136 1.0136 0.9446 0.8020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21391.64348704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.92815955 PAW double counting = 17837.33175971 -17692.17131602 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2113.35075052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.82627976 eV energy without entropy = -371.83787557 energy(sigma->0) = -371.83014503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5960879E-02 (-0.3099387E-04) number of electron 184.0000049 magnetization augmentation part 5.9454646 magnetization Broyden mixing: rms(total) = 0.19370E-02 rms(broyden)= 0.19366E-02 rms(prec ) = 0.26141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8407 6.8931 3.1947 2.2385 2.2385 1.0243 1.0243 1.1095 1.1095 1.1709 1.1709 0.9655 0.9655 0.8235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21392.74141346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.92316217 PAW double counting = 17841.89598370 -17696.73470360 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2112.25462401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.83224064 eV energy without entropy = -371.84383645 energy(sigma->0) = -371.83610591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3939500E-02 (-0.2175640E-04) number of electron 184.0000049 magnetization augmentation part 5.9451296 magnetization Broyden mixing: rms(total) = 0.12740E-02 rms(broyden)= 0.12736E-02 rms(prec ) = 0.16936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8654 7.2218 3.5887 2.4161 2.4161 1.1064 1.1064 1.2272 1.2272 1.0523 1.0523 0.9744 0.9744 0.9664 0.7851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21393.30293965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91665113 PAW double counting = 17843.25175169 -17698.09041299 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2111.69058487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.83618014 eV energy without entropy = -371.84777595 energy(sigma->0) = -371.84004541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2123877E-02 (-0.9933970E-05) number of electron 184.0000049 magnetization augmentation part 5.9451437 magnetization Broyden mixing: rms(total) = 0.77110E-03 rms(broyden)= 0.77077E-03 rms(prec ) = 0.10567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8778 7.5470 3.9917 2.4332 2.4332 1.2631 1.2631 1.0367 1.0367 1.1556 1.1556 1.1606 0.9737 0.9737 0.9503 0.7929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21393.54690337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91290864 PAW double counting = 17843.79175893 -17698.63024191 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2111.44518088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.83830401 eV energy without entropy = -371.84989982 energy(sigma->0) = -371.84216928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1011313E-02 (-0.3482766E-05) number of electron 184.0000049 magnetization augmentation part 5.9451498 magnetization Broyden mixing: rms(total) = 0.57165E-03 rms(broyden)= 0.57146E-03 rms(prec ) = 0.76379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9513 7.8409 4.6207 2.6467 2.6467 1.8744 1.1537 1.1537 1.3246 1.0193 1.0193 1.0826 1.0826 0.9752 0.9752 1.0090 0.7955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21393.67947487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91150583 PAW double counting = 17843.39135724 -17698.23006814 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2111.31198994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.83931533 eV energy without entropy = -371.85091114 energy(sigma->0) = -371.84318060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9201163E-03 (-0.4597464E-05) number of electron 184.0000049 magnetization augmentation part 5.9451661 magnetization Broyden mixing: rms(total) = 0.30731E-03 rms(broyden)= 0.30715E-03 rms(prec ) = 0.40647E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9566 8.1894 5.1293 2.7139 2.5812 2.0661 1.1825 1.1825 1.1933 1.1933 1.0120 1.0120 1.0323 1.0323 1.0157 1.0157 0.9149 0.7964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21393.76445359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91052815 PAW double counting = 17841.95733655 -17696.79603056 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2111.22697055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.84023544 eV energy without entropy = -371.85183125 energy(sigma->0) = -371.84410071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1666759E-03 (-0.3951969E-06) number of electron 184.0000049 magnetization augmentation part 5.9451339 magnetization Broyden mixing: rms(total) = 0.22966E-03 rms(broyden)= 0.22958E-03 rms(prec ) = 0.30642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9775 8.3131 5.3913 3.0628 2.5549 2.2038 1.1546 1.1546 1.3724 1.3724 1.0120 1.0120 1.1903 1.0873 1.0873 0.9501 0.9501 0.9295 0.7963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21393.80366001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91071143 PAW double counting = 17842.15183103 -17696.99070991 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2111.18792923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.84040212 eV energy without entropy = -371.85199793 energy(sigma->0) = -371.84426739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1813656E-03 (-0.5889272E-06) number of electron 184.0000049 magnetization augmentation part 5.9451128 magnetization Broyden mixing: rms(total) = 0.17090E-03 rms(broyden)= 0.17082E-03 rms(prec ) = 0.20924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9735 8.4811 5.7764 3.1989 2.5149 2.2709 1.6463 1.1614 1.1614 1.3335 1.3335 1.0097 1.0097 1.0567 1.0567 0.9852 0.9852 0.9267 0.8156 0.7735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21393.83433308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91087654 PAW double counting = 17841.98050000 -17696.81938919 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2111.15759231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.84058348 eV energy without entropy = -371.85217929 energy(sigma->0) = -371.84444875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5293798E-04 (-0.2240392E-06) number of electron 184.0000049 magnetization augmentation part 5.9451137 magnetization Broyden mixing: rms(total) = 0.16946E-03 rms(broyden)= 0.16941E-03 rms(prec ) = 0.19345E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9673 8.5071 5.9112 3.3760 2.4307 2.4307 1.8920 1.1748 1.1748 1.2400 1.2400 1.0272 1.0272 1.1698 1.1698 0.9456 0.9456 1.0142 1.0142 0.7907 0.8639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21393.84313663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91068874 PAW double counting = 17842.07472539 -17696.91359944 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2111.14866904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.84063642 eV energy without entropy = -371.85223223 energy(sigma->0) = -371.84450169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3781042E-04 (-0.1372593E-06) number of electron 184.0000049 magnetization augmentation part 5.9451148 magnetization Broyden mixing: rms(total) = 0.71403E-04 rms(broyden)= 0.71345E-04 rms(prec ) = 0.93067E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0102 8.6655 6.3543 3.9650 2.6003 2.3652 2.2077 1.2136 1.2136 1.2511 1.2511 1.0266 1.0266 1.2149 1.2149 1.0790 1.0790 0.9605 0.9605 0.9252 0.7932 0.8471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21393.85000660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91071122 PAW double counting = 17842.07201746 -17696.91084005 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2111.14191083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.84067423 eV energy without entropy = -371.85227004 energy(sigma->0) = -371.84453950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2601283E-04 (-0.1343685E-06) number of electron 184.0000049 magnetization augmentation part 5.9451156 magnetization Broyden mixing: rms(total) = 0.93450E-04 rms(broyden)= 0.93406E-04 rms(prec ) = 0.10247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9866 8.6772 6.5717 4.1777 2.7255 2.3768 2.2029 1.1962 1.1962 1.2219 1.2219 1.2919 1.2919 1.0206 1.0206 1.0609 1.0609 0.9775 0.9775 0.9136 0.9136 0.7874 0.8202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21393.85678128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91065038 PAW double counting = 17842.06416416 -17696.90295506 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2111.13513301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.84070024 eV energy without entropy = -371.85229605 energy(sigma->0) = -371.84456551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7891063E-05 (-0.3936437E-07) number of electron 184.0000049 magnetization augmentation part 5.9451156 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15029.82605316 -Hartree energ DENC = -21393.85870434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.91062072 PAW double counting = 17842.11117719 -17696.94997038 entropy T*S EENTRO = 0.01159581 eigenvalues EBANDS = -2111.13318588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -371.84070814 eV energy without entropy = -371.85230395 energy(sigma->0) = -371.84457341 -------------------------------------------------------------------------------------------------------- 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 -57.4583 2 -57.5524 3 -57.9692 4 -58.1221 5 -58.1630 6 -57.8721 7 -93.1349 8 -93.4188 9 -93.2864 10 -94.0222 11 -92.9739 12 -93.5257 13 -93.7847 14 -93.2601 15 -93.2918 16 -92.7764 17 -79.4828 18 -80.0192 19 -80.4358 20 -80.1415 21 -79.2196 22 -79.5891 23 -80.0811 24 -80.1547 25 -72.1876 26 -72.1641 27 -71.8311 28 -72.1053 29 -72.4601 30 -72.5084 31 -41.7487 32 -41.6189 33 -43.4221 34 -41.2795 35 -41.2433 36 -41.3355 37 -41.7790 38 -41.8409 39 -41.7611 40 -44.8284 41 -44.6372 42 -42.9028 43 -39.5725 44 -39.9045 45 -39.5819 46 -40.3535 47 -40.1904 48 -42.9995 49 -43.0202 50 -40.8381 51 -43.1586 52 -42.0739 53 -41.9471 54 -43.2455 55 -40.8210 56 -40.7109 57 -40.1190 58 -41.4579 59 -41.4185 60 -41.3269 61 -44.3383 62 -44.3397 63 -40.5363 64 -39.7072 65 -40.3774 66 -40.6169 67 -39.3816 68 -40.0574 69 -42.6196 70 -42.5185 71 -43.4105 72 -43.4558 E-fermi : -3.5001 XC(G=0): -1.0403 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9974 2.00000 2 -24.6192 2.00000 3 -24.6100 2.00000 4 -24.4040 2.00000 5 -24.1213 2.00000 6 -23.7640 2.00000 7 -23.6535 2.00000 8 -23.0546 2.00000 9 -20.6700 2.00000 10 -20.4086 2.00000 11 -20.3279 2.00000 12 -19.9841 2.00000 13 -19.4650 2.00000 14 -18.7044 2.00000 15 -17.3249 2.00000 16 -17.2870 2.00000 17 -16.7550 2.00000 18 -16.5339 2.00000 19 -16.3461 2.00000 20 -15.4038 2.00000 21 -13.8902 2.00000 22 -13.4643 2.00000 23 -13.4522 2.00000 24 -13.2767 2.00000 25 -13.0132 2.00000 26 -12.9051 2.00000 27 -12.7864 2.00000 28 -12.3985 2.00000 29 -12.3089 2.00000 30 -12.1250 2.00000 31 -11.8447 2.00000 32 -11.7191 2.00000 33 -11.4362 2.00000 34 -11.2840 2.00000 35 -11.1724 2.00000 36 -11.0292 2.00000 37 -10.5722 2.00000 38 -10.4302 2.00000 39 -10.2876 2.00000 40 -10.2147 2.00000 41 -9.9683 2.00000 42 -9.9005 2.00000 43 -9.8239 2.00000 44 -9.6637 2.00000 45 -9.6303 2.00000 46 -9.4678 2.00000 47 -9.4114 2.00000 48 -9.3284 2.00000 49 -9.2803 2.00000 50 -9.1371 2.00000 51 -9.1015 2.00000 52 -9.0606 2.00000 53 -8.9943 2.00000 54 -8.9546 2.00000 55 -8.8275 2.00000 56 -8.6927 2.00000 57 -8.6423 2.00000 58 -8.6265 2.00000 59 -8.5419 2.00000 60 -8.4543 2.00000 61 -8.3227 2.00000 62 -8.3109 2.00000 63 -8.2234 2.00000 64 -8.0641 2.00000 65 -7.9504 2.00000 66 -7.9493 2.00000 67 -7.9180 2.00000 68 -7.7895 2.00000 69 -7.7145 2.00000 70 -7.6812 2.00000 71 -7.5245 2.00000 72 -7.3827 2.00000 73 -7.3540 2.00000 74 -7.2366 2.00000 75 -7.1566 2.00000 76 -7.0959 2.00000 77 -7.0394 2.00000 78 -6.9481 2.00000 79 -6.7554 2.00000 80 -6.7050 2.00000 81 -6.6208 2.00000 82 -6.5249 2.00000 83 -6.1329 2.00000 84 -6.1108 2.00000 85 -6.0408 2.00000 86 -5.9620 2.00000 87 -5.8197 2.00000 88 -5.6509 2.00000 89 -5.5169 2.00000 90 -5.4762 2.00000 91 -5.3662 2.00000 92 -3.6685 2.00000 93 -1.9359 -0.00000 94 -0.8907 -0.00000 95 -0.7500 -0.00000 96 -0.5583 -0.00000 97 -0.3915 -0.00000 98 -0.3286 -0.00000 99 -0.1862 -0.00000 100 -0.1005 -0.00000 101 -0.0781 -0.00000 102 -0.0147 -0.00000 103 0.1066 -0.00000 104 0.1465 -0.00000 105 0.1792 -0.00000 106 0.2046 -0.00000 107 0.2141 -0.00000 108 0.3652 -0.00000 109 0.3783 -0.00000 110 0.4195 -0.00000 111 0.4536 -0.00000 112 0.5194 -0.00000 113 0.5665 -0.00000 114 0.6042 -0.00000 115 0.6464 -0.00000 116 0.6641 -0.00000 117 0.6762 -0.00000 118 0.7152 -0.00000 119 0.7638 -0.00000 120 0.7850 -0.00000 121 0.8283 -0.00000 122 0.8401 -0.00000 123 0.8637 -0.00000 124 0.8995 -0.00000 125 0.9268 -0.00000 126 0.9373 -0.00000 127 0.9889 -0.00000 128 1.0356 -0.00000 129 1.0630 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.174 13.529 0.001 0.003 -0.000 -0.003 -0.010 0.001 13.529 17.989 0.001 0.004 -0.001 -0.004 -0.013 0.002 0.001 0.001 -4.309 0.002 -0.003 8.429 -0.003 0.006 0.003 0.004 0.002 -4.307 0.000 -0.003 8.426 -0.001 -0.000 -0.001 -0.003 0.000 -4.302 0.006 -0.001 8.417 -0.003 -0.004 8.429 -0.003 0.006 -18.626 0.005 -0.011 -0.010 -0.013 -0.003 8.426 -0.001 0.005 -18.620 0.002 0.001 0.002 0.006 -0.001 8.417 -0.011 0.002 -18.602 total augmentation occupancy for first ion, spin component: 1 7.485 -3.206 0.087 0.180 -0.005 0.013 0.029 0.000 -3.206 1.401 -0.062 -0.144 0.009 -0.007 -0.016 -0.000 0.087 -0.062 1.602 -0.007 -0.004 0.139 -0.004 0.007 0.180 -0.144 -0.007 1.609 0.023 -0.004 0.136 0.001 -0.005 0.009 -0.004 0.023 1.650 0.007 0.001 0.128 0.013 -0.007 0.139 -0.004 0.007 0.012 -0.001 0.001 0.029 -0.016 -0.004 0.136 0.001 -0.001 0.012 0.000 0.000 -0.000 0.007 0.001 0.128 0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4255.08785 4500.60067 6274.12509 504.70187 -644.75208 1125.45135 Hartree 6228.30677 6685.57883 8479.97975 460.02561 -521.62803 1072.05036 E(xc) -718.49327 -719.08353 -718.87396 -0.15316 -0.37718 -0.09800 Local -12463.37969-13185.23149-16723.85248 -962.15197 1135.74136 -2191.01421 n-local -54.15639 -55.65501 -56.05801 1.82358 -1.01673 4.20062 augment 9.80841 10.41925 8.76200 -0.40618 1.66423 -0.83841 Kinetic 2723.38451 2719.99293 2698.02577 6.52927 26.43105 -18.63889 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.6790709 -30.6155996 -25.1290968 10.3690170 -3.9373803 -8.8871787 in kB -1.1890062 -5.4501800 -4.4734744 1.8458893 -0.7009313 -1.5820929 external PRESSURE = -3.7042202 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.122E+03 -.310E+02 -.107E+03 -.121E+03 0.299E+02 0.103E+03 -.372E+00 0.899E+00 0.306E+01 0.764E-05 -.413E-04 0.632E-04 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-.402E+00 0.717E-05 -.776E-05 -.224E-04 -.256E+02 -.478E+02 -.591E+02 0.259E+02 0.514E+02 0.603E+02 -.854E+00 -.556E+01 -.177E+01 0.118E-04 -.554E-04 -.180E-04 -.750E+02 0.512E+02 -.474E+02 0.776E+02 -.530E+02 0.482E+02 -.470E+01 0.282E+01 -.162E+01 -.248E-04 0.194E-04 -.296E-04 -.707E+02 0.932E+01 0.670E+02 0.768E+02 -.733E+01 -.728E+02 -.536E+01 -.190E+01 0.518E+01 -.467E-04 0.167E-04 0.515E-04 -.338E+02 0.859E+02 -.321E+02 0.360E+02 -.926E+02 0.372E+02 -.185E+01 0.599E+01 -.455E+01 -.332E-04 0.951E-04 -.386E-04 ----------------------------------------------------------------------------------------------- 0.172E+02 -.537E+02 -.164E+02 -.497E-12 0.256E-12 -.213E-12 -.172E+02 0.537E+02 0.164E+02 0.218E-03 -.110E-02 -.100E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.81200 10.49300 5.20620 0.106385 -0.191465 -0.131181 8.41956 7.87309 4.50419 -0.033210 -0.074753 0.009927 4.51757 9.06583 3.73312 -0.052319 0.053210 -0.109205 19.76743 12.94551 6.98227 -0.430097 1.365843 0.407695 17.37851 11.58954 8.20365 -2.347674 0.240109 -0.097415 17.52740 15.50866 6.94063 0.161409 -0.132134 0.387282 8.40820 9.74409 4.58650 -0.813754 -0.329995 -0.356213 5.44779 10.66374 4.00326 -0.312970 0.288309 -0.039656 10.92725 10.64791 5.66503 2.010362 1.181258 2.407297 13.19940 9.31080 5.00608 0.288735 0.285410 -1.194132 11.53501 8.25364 7.55793 0.010811 2.131420 1.291782 18.49371 11.64817 6.64238 -2.333769 -0.816093 -1.086244 19.13816 14.61912 6.28368 -0.536095 0.892760 -0.813678 18.79343 8.42885 6.16967 0.403097 1.442199 2.009730 16.69450 6.48423 5.12068 1.564792 -0.489028 1.704410 16.63159 7.33750 8.09363 -1.389531 0.794614 -0.499761 8.82440 10.32439 3.09259 -0.311419 0.199771 -0.035518 9.40914 10.29279 5.76316 -2.520710 -0.773557 0.621331 6.19153 11.23091 2.60910 0.100965 -0.194747 0.243646 4.37831 11.86980 4.45108 0.099521 -0.069702 -0.185142 17.39405 11.88130 5.20167 1.858597 -0.045193 2.025237 18.91915 10.07287 6.63812 0.271149 -1.472408 -1.011232 18.86057 14.38286 4.63421 0.414314 0.156340 0.004283 20.38219 15.75306 6.39706 -0.278907 0.198136 0.933261 11.82127 9.20630 6.10984 0.914096 0.162199 -0.801849 10.75202 9.13563 8.89574 0.614040 -1.159763 -1.264446 12.71301 11.13189 4.10748 7.227415 -0.712862 3.035883 17.35477 7.54340 6.53304 -0.743229 -1.083572 -1.918734 17.67124 7.70514 9.33690 3.808853 1.118316 3.004490 17.76164 5.19170 4.55257 -1.656319 1.487296 0.310425 6.51180 9.92057 6.09312 -0.149998 -0.053340 0.110662 7.12166 11.48687 5.55929 -0.076926 0.136922 0.025285 8.09356 10.81319 2.63838 0.272982 -0.194854 0.212665 8.25701 7.40321 5.48928 0.000586 0.063191 -0.080866 9.37341 7.48720 4.10299 -0.092316 0.101510 0.034525 7.61678 7.53184 3.82256 0.138830 0.030001 0.105378 3.72198 9.19856 2.98526 -0.043459 -0.062454 -0.022998 4.05176 8.73466 4.67235 -0.051169 -0.036206 0.045044 5.17607 8.25525 3.38913 0.021999 0.015661 -0.020993 5.62369 11.64965 1.95210 -0.171186 0.158271 -0.240906 3.53919 11.57956 4.83142 -0.190106 -0.002526 0.070196 11.30718 11.07714 4.28637 -3.811380 -0.365866 -1.261147 11.24675 11.82696 6.62799 -0.166788 -0.734548 -0.549443 14.52505 9.21350 5.91070 -1.052291 0.355590 -0.994247 13.44453 8.03308 3.77201 -0.589841 1.936325 1.699732 10.62481 7.24830 7.19034 -1.079625 -1.355543 -0.353753 12.77635 7.73483 8.15574 0.388159 -0.115592 -0.161567 9.82402 9.48248 8.75822 -0.840932 0.179175 -0.191228 11.22294 9.73905 9.53975 0.671120 0.349121 0.350869 13.76181 11.42383 4.69694 -2.065288 -0.323133 -2.185254 11.58342 11.93779 4.41079 1.548884 -0.863296 -0.093778 19.43309 13.00285 8.04189 0.438933 0.238232 0.046581 20.88303 12.98906 7.03314 -0.646130 -0.476025 -0.617396 17.76512 12.44672 4.48860 0.017906 -0.030655 0.417841 17.57310 12.26211 9.19513 -0.597180 -1.337922 -2.405678 17.45274 10.40796 8.51568 -0.829772 2.864929 -0.649543 16.17595 11.96126 7.55073 3.187531 -1.386532 2.517093 17.45362 16.52915 6.50461 0.371848 -0.291153 -0.061622 17.53044 15.67173 8.04014 0.107829 -0.129957 -0.201572 16.53973 15.05586 6.71267 0.501369 -0.299892 -0.050866 18.95888 15.11084 3.98111 -0.028865 -0.361546 0.658033 20.37221 16.27276 7.24334 0.062158 -0.447269 -0.892065 19.01278 8.32795 4.75732 0.194362 -0.126985 -1.107350 19.92287 7.94262 7.02124 0.026726 -0.290581 -0.283748 15.47970 5.82436 5.64385 -0.155971 0.036175 0.123651 16.46835 7.32025 3.98758 -0.192232 0.710524 -0.896439 15.53203 8.36997 8.36783 0.251136 -0.450555 -0.359597 16.06684 5.97636 8.24789 0.057598 -0.228787 -0.126300 17.82971 8.72845 9.64333 -0.513291 -2.045546 -0.618046 18.57151 7.16440 9.62913 -2.083407 1.044928 -0.832205 18.46805 5.43779 3.89385 0.747777 0.085538 -0.557910 18.01203 4.43043 5.14185 0.325884 -0.747250 0.546693 ----------------------------------------------------------------------------------- total drift: -0.000223 -0.029420 0.015275 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -371.8407081353 eV energy without entropy= -371.8523039461 energy(sigma->0) = -371.84457341 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.514 0.014 2.202 2 0.671 1.498 0.017 2.185 3 0.672 1.507 0.017 2.196 4 0.672 1.466 0.013 2.151 5 0.658 1.312 0.010 1.981 6 0.668 1.466 0.017 2.151 7 0.672 0.974 0.340 1.986 8 0.675 0.969 0.321 1.965 9 0.681 0.983 0.339 2.003 10 0.675 0.786 0.154 1.614 11 0.684 0.985 0.227 1.895 12 0.661 0.895 0.290 1.846 13 0.666 0.903 0.284 1.853 14 0.675 0.950 0.256 1.881 15 0.683 0.950 0.198 1.832 16 0.682 1.006 0.264 1.952 17 1.244 2.943 0.010 4.197 18 1.249 3.002 0.007 4.258 19 1.242 2.954 0.010 4.207 20 1.246 2.942 0.011 4.199 21 1.252 2.876 0.009 4.137 22 1.236 2.956 0.004 4.196 23 1.240 2.940 0.009 4.189 24 1.249 2.917 0.010 4.176 25 0.976 2.179 0.006 3.162 26 0.963 2.233 0.014 3.210 27 1.072 1.888 0.008 2.968 28 0.975 2.165 0.006 3.145 29 0.963 2.196 0.011 3.170 30 0.963 2.242 0.015 3.220 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.162 33 0.145 0.006 0.000 0.151 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.156 0.006 0.000 0.163 41 0.156 0.006 0.000 0.163 42 0.152 0.003 0.000 0.155 43 0.145 0.001 0.000 0.146 44 0.137 0.000 0.000 0.137 45 0.123 0.000 0.000 0.124 46 0.163 0.001 0.000 0.164 47 0.153 0.001 0.000 0.153 48 0.166 0.004 0.000 0.171 49 0.165 0.004 0.000 0.170 50 0.125 0.002 0.000 0.127 51 0.109 0.003 0.000 0.112 52 0.158 0.002 0.000 0.161 53 0.153 0.002 0.000 0.155 54 0.150 0.006 0.000 0.156 55 0.142 0.001 0.000 0.143 56 0.141 0.001 0.000 0.142 57 0.119 0.001 0.000 0.119 58 0.159 0.002 0.000 0.161 59 0.160 0.002 0.000 0.163 60 0.159 0.002 0.000 0.161 61 0.150 0.005 0.000 0.155 62 0.149 0.005 0.000 0.154 63 0.159 0.001 0.000 0.160 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.153 66 0.158 0.001 0.000 0.159 67 0.148 0.001 0.000 0.148 68 0.153 0.001 0.000 0.153 69 0.146 0.003 0.000 0.149 70 0.144 0.003 0.000 0.147 71 0.166 0.004 0.000 0.171 72 0.167 0.004 0.000 0.172 -------------------------------------------------- tot 33.00 54.70 2.90 90.60 total amount of memory used by VASP MPI-rank0 563038. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8006. 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): 660.929 User time (sec): 595.766 System time (sec): 65.162 Elapsed time (sec): 662.481 Maximum memory used (kb): 1290392. Average memory used (kb): N/A Minor page faults: 353864 Major page faults: 0 Voluntary context switches: 11076