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 02:12:02 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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.578 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.525 0.166- 33 0.98 7 1.65 18 0.296 0.512 0.335- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.120 0.599 0.252- 41 0.97 8 1.67 21 0.616 0.581 0.349- 54 0.98 12 1.65 22 0.638 0.498 0.483- 14 1.64 12 1.65 23 0.651 0.712 0.352- 61 0.97 13 1.68 24 0.703 0.765 0.478- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76 29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72 30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73 31 0.191 0.501 0.364- 1 1.10 32 0.210 0.580 0.330- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.376 0.323- 2 1.10 35 0.286 0.380 0.230- 2 1.10 36 0.228 0.382 0.212- 2 1.10 37 0.098 0.464 0.157- 3 1.10 38 0.109 0.440 0.269- 3 1.10 39 0.147 0.418 0.183- 3 1.10 40 0.162 0.587 0.087- 19 0.97 41 0.092 0.586 0.278- 20 0.97 42 0.364 0.561 0.250- 9 1.49 43 0.347 0.600 0.401- 9 1.49 44 0.461 0.424 0.393- 10 1.50 45 0.439 0.460 0.244- 10 1.49 46 0.331 0.375 0.424- 11 1.49 47 0.402 0.390 0.504- 11 1.49 48 0.302 0.479 0.539- 26 1.02 49 0.349 0.492 0.594- 26 1.02 50 0.482 0.572 0.301- 27 1.02 51 0.465 0.579 0.407- 27 1.02 52 0.654 0.638 0.580- 4 1.10 53 0.692 0.618 0.495- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.580- 5 1.10 56 0.539 0.542 0.476- 5 1.10 57 0.547 0.629 0.497- 5 1.10 58 0.607 0.824 0.477- 6 1.10 59 0.610 0.779 0.580- 6 1.10 60 0.576 0.750 0.492- 6 1.10 61 0.659 0.750 0.314- 23 0.97 62 0.703 0.800 0.522- 24 0.97 63 0.660 0.415 0.359- 14 1.50 64 0.688 0.400 0.510- 14 1.49 65 0.542 0.287 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.414 0.586- 16 1.49 68 0.561 0.295 0.592- 16 1.49 69 0.620 0.432 0.682- 29 1.02 70 0.641 0.354 0.680- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.628 0.218 0.389- 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) 0.202502550 0.529217640 0.305623660 0.254476350 0.399016720 0.256835990 0.124259700 0.457965240 0.206919050 0.657676350 0.636680340 0.507012260 0.561071870 0.578918850 0.508230420 0.607740310 0.773770820 0.506891890 0.256424900 0.492197060 0.263840370 0.155816070 0.537652090 0.224646140 0.347913610 0.541365700 0.339888510 0.437098120 0.476920340 0.340720000 0.362292670 0.424304930 0.464275520 0.618193750 0.572810240 0.459138270 0.655293820 0.723290580 0.462108590 0.648536960 0.420218190 0.455554710 0.583608420 0.318825530 0.385099670 0.578495080 0.364642550 0.580115180 0.269003980 0.525271910 0.166020760 0.296462190 0.512358370 0.334678100 0.180322250 0.563416660 0.130315680 0.120495570 0.598782810 0.251709540 0.615969400 0.581055360 0.349484530 0.637971850 0.498098030 0.483485570 0.651199500 0.712479040 0.351627760 0.702888300 0.764759810 0.477769080 0.382676280 0.478538960 0.381571680 0.333126730 0.462050750 0.549708330 0.459097980 0.556619550 0.346909440 0.603177400 0.368028730 0.473599180 0.613676700 0.383426070 0.667085750 0.618626230 0.256110800 0.347813410 0.190889150 0.500573790 0.364086080 0.210374050 0.580053820 0.329770470 0.243516850 0.545441760 0.135231480 0.249317730 0.375985570 0.322637640 0.286187350 0.379945470 0.230097140 0.227694260 0.381926310 0.212162030 0.097748490 0.464191620 0.156863110 0.108726410 0.440254040 0.269116220 0.146662470 0.418156390 0.183315390 0.161817590 0.586607680 0.087215540 0.092100060 0.586424410 0.277688810 0.364305150 0.561407940 0.250036770 0.346767950 0.600229840 0.400932580 0.461079150 0.424462970 0.393234520 0.439188520 0.459599320 0.243942880 0.330806740 0.375145650 0.424037390 0.401751080 0.390016900 0.503592850 0.301507890 0.478553590 0.538775010 0.349094870 0.492492740 0.593685910 0.481931150 0.571587860 0.300925040 0.464959700 0.578844640 0.406813680 0.653581570 0.638198330 0.580091660 0.691756860 0.617947670 0.494548800 0.628220970 0.623445090 0.327597100 0.561178660 0.569008730 0.580402550 0.538988340 0.541980400 0.476443440 0.546616750 0.628865560 0.497343340 0.606979960 0.824194160 0.477483320 0.609799080 0.779282380 0.579841280 0.575675850 0.749616030 0.491724070 0.659094460 0.749947550 0.313688830 0.703282270 0.799739030 0.522490380 0.660045050 0.415122600 0.358786130 0.687714920 0.399772200 0.510363220 0.541819780 0.286823120 0.417957600 0.575444600 0.361635820 0.305522250 0.541266090 0.413998490 0.586323710 0.561328380 0.295184570 0.591778960 0.620269630 0.432023080 0.681935000 0.640724070 0.354372110 0.680193800 0.643219240 0.267162950 0.303485690 0.628149800 0.218287140 0.388967410 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) 0.20250255 0.52921764 0.30562366 0.25447635 0.39901672 0.25683599 0.12425970 0.45796524 0.20691905 0.65767635 0.63668034 0.50701226 0.56107187 0.57891885 0.50823042 0.60774031 0.77377082 0.50689189 0.25642490 0.49219706 0.26384037 0.15581607 0.53765209 0.22464614 0.34791361 0.54136570 0.33988851 0.43709812 0.47692034 0.34072000 0.36229267 0.42430493 0.46427552 0.61819375 0.57281024 0.45913827 0.65529382 0.72329058 0.46210859 0.64853696 0.42021819 0.45555471 0.58360842 0.31882553 0.38509967 0.57849508 0.36464255 0.58011518 0.26900398 0.52527191 0.16602076 0.29646219 0.51235837 0.33467810 0.18032225 0.56341666 0.13031568 0.12049557 0.59878281 0.25170954 0.61596940 0.58105536 0.34948453 0.63797185 0.49809803 0.48348557 0.65119950 0.71247904 0.35162776 0.70288830 0.76475981 0.47776908 0.38267628 0.47853896 0.38157168 0.33312673 0.46205075 0.54970833 0.45909798 0.55661955 0.34690944 0.60317740 0.36802873 0.47359918 0.61367670 0.38342607 0.66708575 0.61862623 0.25611080 0.34781341 0.19088915 0.50057379 0.36408608 0.21037405 0.58005382 0.32977047 0.24351685 0.54544176 0.13523148 0.24931773 0.37598557 0.32263764 0.28618735 0.37994547 0.23009714 0.22769426 0.38192631 0.21216203 0.09774849 0.46419162 0.15686311 0.10872641 0.44025404 0.26911622 0.14666247 0.41815639 0.18331539 0.16181759 0.58660768 0.08721554 0.09210006 0.58642441 0.27768881 0.36430515 0.56140794 0.25003677 0.34676795 0.60022984 0.40093258 0.46107915 0.42446297 0.39323452 0.43918852 0.45959932 0.24394288 0.33080674 0.37514565 0.42403739 0.40175108 0.39001690 0.50359285 0.30150789 0.47855359 0.53877501 0.34909487 0.49249274 0.59368591 0.48193115 0.57158786 0.30092504 0.46495970 0.57884464 0.40681368 0.65358157 0.63819833 0.58009166 0.69175686 0.61794767 0.49454880 0.62822097 0.62344509 0.32759710 0.56117866 0.56900873 0.58040255 0.53898834 0.54198040 0.47644344 0.54661675 0.62886556 0.49734334 0.60697996 0.82419416 0.47748332 0.60979908 0.77928238 0.57984128 0.57567585 0.74961603 0.49172407 0.65909446 0.74994755 0.31368883 0.70328227 0.79973903 0.52249038 0.66004505 0.41512260 0.35878613 0.68771492 0.39977220 0.51036322 0.54181978 0.28682312 0.41795760 0.57544460 0.36163582 0.30552225 0.54126609 0.41399849 0.58632371 0.56132838 0.29518457 0.59177896 0.62026963 0.43202308 0.68193500 0.64072407 0.35437211 0.68019380 0.64321924 0.26716295 0.30348569 0.62814980 0.21828714 0.38896741 position of ions in cartesian coordinates (Angst): 6.07507650 10.58435280 4.58435490 7.63429050 7.98033440 3.85253985 3.72779100 9.15930480 3.10378575 19.73029050 12.73360680 7.60518390 16.83215610 11.57837700 7.62345630 18.23220930 15.47541640 7.60337835 7.69274700 9.84394120 3.95760555 4.67448210 10.75304180 3.36969210 10.43740830 10.82731400 5.09832765 13.11294360 9.53840680 5.11080000 10.86878010 8.48609860 6.96413280 18.54581250 11.45620480 6.88707405 19.65881460 14.46581160 6.93162885 19.45610880 8.40436380 6.83332065 17.50825260 6.37651060 5.77649505 17.35485240 7.29285100 8.70172770 8.07011940 10.50543820 2.49031140 8.89386570 10.24716740 5.02017150 5.40966750 11.26833320 1.95473520 3.61486710 11.97565620 3.77564310 18.47908200 11.62110720 5.24226795 19.13915550 9.96196060 7.25228355 19.53598500 14.24958080 5.27441640 21.08664900 15.29519620 7.16653620 11.48028840 9.57077920 5.72357520 9.99380190 9.24101500 8.24562495 13.77293940 11.13239100 5.20364160 18.09532200 7.36057460 7.10398770 18.41030100 7.66852140 10.00628625 18.55878690 5.12221600 5.21720115 5.72667450 10.01147580 5.46129120 6.31122150 11.60107640 4.94655705 7.30550550 10.90883520 2.02847220 7.47953190 7.51971140 4.83956460 8.58562050 7.59890940 3.45145710 6.83082780 7.63852620 3.18243045 2.93245470 9.28383240 2.35294665 3.26179230 8.80508080 4.03674330 4.39987410 8.36312780 2.74973085 4.85452770 11.73215360 1.30823310 2.76300180 11.72848820 4.16533215 10.92915450 11.22815880 3.75055155 10.40303850 12.00459680 6.01398870 13.83237450 8.48925940 5.89851780 13.17565560 9.19198640 3.65914320 9.92420220 7.50291300 6.36056085 12.05253240 7.80033800 7.55389275 9.04523670 9.57107180 8.08162515 10.47284610 9.84985480 8.90528865 14.45793450 11.43175720 4.51387560 13.94879100 11.57689280 6.10220520 19.60744710 12.76396660 8.70137490 20.75270580 12.35895340 7.41823200 18.84662910 12.46890180 4.91395650 16.83535980 11.38017460 8.70603825 16.16965020 10.83960800 7.14665160 16.39850250 12.57731120 7.46015010 18.20939880 16.48388320 7.16224980 18.29397240 15.58564760 8.69761920 17.27027550 14.99232060 7.37586105 19.77283380 14.99895100 4.70533245 21.09846810 15.99478060 7.83735570 19.80135150 8.30245200 5.38179195 20.63144760 7.99544400 7.65544830 16.25459340 5.73646240 6.26936400 17.26333800 7.23271640 4.58283375 16.23798270 8.27996980 8.79485565 16.83985140 5.90369140 8.87668440 18.60808890 8.64046160 10.22902500 19.22172210 7.08744220 10.20290700 19.29657720 5.34325900 4.55228535 18.84449400 4.36574280 5.83451115 -------------------------------------------------------------------------------------------------------- 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 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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 2378 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) : 0.1447317E+04 (-0.4419403E+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 = 13801.06278299 -Hartree energ DENC = -19319.61965878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72875407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02358753 eigenvalues EBANDS = -1103.72843948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.31697851 eV energy without entropy = 1447.29339099 energy(sigma->0) = 1447.30911600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223151E+04 (-0.1145997E+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 = 13801.06278299 -Hartree energ DENC = -19319.61965878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72875407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03583887 eigenvalues EBANDS = -2326.89167166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.16599768 eV energy without entropy = 224.13015881 energy(sigma->0) = 224.15405139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872638E+03 (-0.5838302E+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 = 13801.06278299 -Hartree energ DENC = -19319.61965878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72875407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03457511 eigenvalues EBANDS = -2914.15424780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.09784222 eV energy without entropy = -363.13241733 energy(sigma->0) = -363.10936726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7042680E+02 (-0.7015137E+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 = 13801.06278299 -Hartree energ DENC = -19319.61965878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72875407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03918233 eigenvalues EBANDS = -2984.58565257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52463977 eV energy without entropy = -433.56382210 energy(sigma->0) = -433.53770055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1572055E+01 (-0.1569559E+01) number of electron 184.0000058 magnetization augmentation part 8.2870545 magnetization Broyden mixing: rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01 rms(prec ) = 0.44216E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -19319.61965878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72875407 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03938555 eigenvalues EBANDS = -2986.15791052 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.09669450 eV energy without entropy = -435.13608005 energy(sigma->0) = -435.10982301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599386E+02 (-0.1480948E+02) number of electron 184.0000043 magnetization augmentation part 6.3929251 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -19748.47765863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04605391 PAW double counting = 10122.41077489 -9976.92048474 entropy T*S EENTRO = 0.04816192 eigenvalues EBANDS = -2531.51417242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.10283647 eV energy without entropy = -389.15099839 energy(sigma->0) = -389.11889044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3473266E+01 (-0.1353138E+01) number of electron 184.0000040 magnetization augmentation part 6.1001284 magnetization Broyden mixing: rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10656E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 1.2881 1.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -19891.31850369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.26785292 PAW double counting = 15016.90662304 -14872.13737687 entropy T*S EENTRO = 0.02807399 eigenvalues EBANDS = -2392.68072880 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62957082 eV energy without entropy = -385.65764481 energy(sigma->0) = -385.63892882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1477297E+01 (-0.2124239E+00) number of electron 184.0000041 magnetization augmentation part 6.1968431 magnetization Broyden mixing: rms(total) = 0.43279E+00 rms(broyden)= 0.43271E+00 rms(prec ) = 0.45238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 2.2738 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -19964.42485598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25554445 PAW double counting = 17233.12904705 -17088.56941365 entropy T*S EENTRO = 0.03969657 eigenvalues EBANDS = -2321.88678056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15227352 eV energy without entropy = -384.19197010 energy(sigma->0) = -384.16550571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5427751E+00 (-0.1716129E+00) number of electron 184.0000041 magnetization augmentation part 6.1682816 magnetization Broyden mixing: rms(total) = 0.13651E+00 rms(broyden)= 0.13635E+00 rms(prec ) = 0.15508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3071 2.2903 1.0826 0.9279 0.9279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20047.27214646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46529586 PAW double counting = 18919.49195940 -18775.24160730 entropy T*S EENTRO = 0.02358907 eigenvalues EBANDS = -2242.38107754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60949838 eV energy without entropy = -383.63308745 energy(sigma->0) = -383.61736141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6981396E-01 (-0.2829633E-01) number of electron 184.0000041 magnetization augmentation part 6.1604195 magnetization Broyden mixing: rms(total) = 0.10490E+00 rms(broyden)= 0.10471E+00 rms(prec ) = 0.12179E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 2.3092 1.0839 1.0377 0.7605 0.7605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20063.49976028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88533872 PAW double counting = 18979.27616308 -18834.99517293 entropy T*S EENTRO = 0.03467241 eigenvalues EBANDS = -2226.54541402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53968442 eV energy without entropy = -383.57435683 energy(sigma->0) = -383.55124189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2020402E-01 (-0.2902199E-01) number of electron 184.0000041 magnetization augmentation part 6.1557576 magnetization Broyden mixing: rms(total) = 0.99539E-01 rms(broyden)= 0.99338E-01 rms(prec ) = 0.11706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 2.2473 1.3251 1.0931 1.0931 0.9102 0.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20072.49320492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.09241972 PAW double counting = 19002.95160795 -18858.64676116 entropy T*S EENTRO = 0.03955191 eigenvalues EBANDS = -2217.76758248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51948040 eV energy without entropy = -383.55903230 energy(sigma->0) = -383.53266437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2602118E-01 (-0.2292984E-01) number of electron 184.0000041 magnetization augmentation part 6.1594814 magnetization Broyden mixing: rms(total) = 0.92936E-01 rms(broyden)= 0.92663E-01 rms(prec ) = 0.10646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 2.1022 1.8283 1.0622 1.0622 0.7315 0.7315 0.3293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20086.97488237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31456763 PAW double counting = 18985.24225607 -18840.87980346 entropy T*S EENTRO = 0.04560557 eigenvalues EBANDS = -2203.54569125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49345922 eV energy without entropy = -383.53906478 energy(sigma->0) = -383.50866107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1676817E-01 (-0.1815888E-01) number of electron 184.0000041 magnetization augmentation part 6.1546180 magnetization Broyden mixing: rms(total) = 0.67713E-01 rms(broyden)= 0.67413E-01 rms(prec ) = 0.80512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 2.1399 2.1399 1.0961 1.0961 0.7518 0.7518 0.4362 0.4362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20096.51241706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49290076 PAW double counting = 18977.89870733 -18833.51431079 entropy T*S EENTRO = 0.04574194 eigenvalues EBANDS = -2194.19180180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47669104 eV energy without entropy = -383.52243299 energy(sigma->0) = -383.49193836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1233798E-01 (-0.2097445E-02) number of electron 184.0000041 magnetization augmentation part 6.1529785 magnetization Broyden mixing: rms(total) = 0.33062E-01 rms(broyden)= 0.32867E-01 rms(prec ) = 0.43919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 2.6291 2.6291 1.1004 1.1004 0.8961 0.8961 0.8682 0.3962 0.3962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20108.95403521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70093436 PAW double counting = 18971.55157745 -18827.13917734 entropy T*S EENTRO = 0.04386526 eigenvalues EBANDS = -2181.97200618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46435306 eV energy without entropy = -383.50821832 energy(sigma->0) = -383.47897482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2596407E-02 (-0.1336761E-02) number of electron 184.0000041 magnetization augmentation part 6.1506606 magnetization Broyden mixing: rms(total) = 0.19519E-01 rms(broyden)= 0.19470E-01 rms(prec ) = 0.26914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 2.9399 2.6076 1.1429 1.1429 1.0802 0.9209 0.9209 0.6037 0.4091 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20127.70156744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97502873 PAW double counting = 18948.05121519 -18803.60184928 entropy T*S EENTRO = 0.04522732 eigenvalues EBANDS = -2163.53429977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46175666 eV energy without entropy = -383.50698397 energy(sigma->0) = -383.47683243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6086812E-02 (-0.6240058E-03) number of electron 184.0000041 magnetization augmentation part 6.1491448 magnetization Broyden mixing: rms(total) = 0.19511E-01 rms(broyden)= 0.19495E-01 rms(prec ) = 0.24804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2375 3.4079 2.5492 1.1941 1.1941 0.9902 0.9902 0.9765 0.7540 0.7540 0.4013 0.4013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20135.33171820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05489214 PAW double counting = 18933.67193321 -18789.21670787 entropy T*S EENTRO = 0.04745735 eigenvalues EBANDS = -2155.99818868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46784347 eV energy without entropy = -383.51530082 energy(sigma->0) = -383.48366259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7788367E-02 (-0.2938616E-03) number of electron 184.0000041 magnetization augmentation part 6.1488007 magnetization Broyden mixing: rms(total) = 0.16876E-01 rms(broyden)= 0.16816E-01 rms(prec ) = 0.20659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2337 3.6297 2.5249 1.2544 1.2544 1.1774 1.0184 1.0184 0.7437 0.7437 0.6291 0.4054 0.4054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20142.58819694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10558661 PAW double counting = 18915.93778977 -18771.47414871 entropy T*S EENTRO = 0.05008227 eigenvalues EBANDS = -2148.81123343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47563184 eV energy without entropy = -383.52571410 energy(sigma->0) = -383.49232592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6421914E-02 (-0.2803257E-03) number of electron 184.0000041 magnetization augmentation part 6.1482318 magnetization Broyden mixing: rms(total) = 0.12118E-01 rms(broyden)= 0.12100E-01 rms(prec ) = 0.15100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 3.8240 2.5705 1.7535 1.3642 1.0849 1.0849 1.0018 1.0018 0.8195 0.8195 0.6005 0.4044 0.4044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20146.69387877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13325484 PAW double counting = 18913.05459308 -18768.59139027 entropy T*S EENTRO = 0.05079668 eigenvalues EBANDS = -2144.73991790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48205375 eV energy without entropy = -383.53285043 energy(sigma->0) = -383.49898598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8877434E-02 (-0.3800318E-03) number of electron 184.0000041 magnetization augmentation part 6.1484075 magnetization Broyden mixing: rms(total) = 0.15754E-01 rms(broyden)= 0.15716E-01 rms(prec ) = 0.17479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2338 3.9994 2.4947 1.7633 0.7970 0.7970 1.1473 1.1473 0.9920 0.9920 0.8520 0.8520 0.6295 0.4046 0.4046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20150.48674328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14395174 PAW double counting = 18913.49605741 -18769.03279000 entropy T*S EENTRO = 0.04923052 eigenvalues EBANDS = -2140.96512617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49093118 eV energy without entropy = -383.54016171 energy(sigma->0) = -383.50734136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5920597E-03 (-0.3087066E-03) number of electron 184.0000041 magnetization augmentation part 6.1486692 magnetization Broyden mixing: rms(total) = 0.90440E-02 rms(broyden)= 0.90086E-02 rms(prec ) = 0.10981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 4.5614 2.4473 2.4473 1.0075 1.0075 1.1194 1.1194 1.0756 0.8369 0.8369 0.7944 0.7944 0.4040 0.4040 0.4303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20150.96721400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15303647 PAW double counting = 18912.44534702 -18767.98121099 entropy T*S EENTRO = 0.05042574 eigenvalues EBANDS = -2140.49521196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49033912 eV energy without entropy = -383.54076486 energy(sigma->0) = -383.50714770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7011786E-02 (-0.6600033E-04) number of electron 184.0000041 magnetization augmentation part 6.1482821 magnetization Broyden mixing: rms(total) = 0.85756E-02 rms(broyden)= 0.85713E-02 rms(prec ) = 0.98906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 5.2578 2.6615 2.3711 1.3417 1.2407 1.2407 0.9974 0.9974 0.8873 0.8873 0.7777 0.7777 0.6322 0.4046 0.4046 0.4945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20154.08875368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16541481 PAW double counting = 18914.63884011 -18770.17505491 entropy T*S EENTRO = 0.05018093 eigenvalues EBANDS = -2137.39246675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49735091 eV energy without entropy = -383.54753184 energy(sigma->0) = -383.51407789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4673264E-02 (-0.6198541E-04) number of electron 184.0000041 magnetization augmentation part 6.1482777 magnetization Broyden mixing: rms(total) = 0.44472E-02 rms(broyden)= 0.44133E-02 rms(prec ) = 0.52925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 5.7170 2.7644 2.3628 1.3516 1.3516 1.3708 1.0539 1.0539 0.8139 0.8139 0.8653 0.8653 0.6107 0.6107 0.4046 0.4046 0.5074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20155.55243628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16409459 PAW double counting = 18914.81576648 -18770.35095660 entropy T*S EENTRO = 0.04982390 eigenvalues EBANDS = -2135.93280485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50202417 eV energy without entropy = -383.55184807 energy(sigma->0) = -383.51863214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3772925E-02 (-0.2143487E-04) number of electron 184.0000041 magnetization augmentation part 6.1481093 magnetization Broyden mixing: rms(total) = 0.44669E-02 rms(broyden)= 0.44635E-02 rms(prec ) = 0.50625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 6.3199 3.0279 2.4981 1.7368 1.2334 1.2334 1.2118 1.2118 0.7730 0.7730 0.9034 0.9034 0.9778 0.4047 0.4047 0.6414 0.6414 0.5167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20156.40593914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16194923 PAW double counting = 18916.63976974 -18772.17477710 entropy T*S EENTRO = 0.04979513 eigenvalues EBANDS = -2135.08108354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50579710 eV energy without entropy = -383.55559223 energy(sigma->0) = -383.52239547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3827625E-02 (-0.2072502E-04) number of electron 184.0000041 magnetization augmentation part 6.1481938 magnetization Broyden mixing: rms(total) = 0.38528E-02 rms(broyden)= 0.38419E-02 rms(prec ) = 0.42783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4529 7.1760 3.3393 2.2570 2.2570 1.2778 1.2778 1.2529 1.0608 1.0608 0.7690 0.7690 0.8794 0.8794 0.6744 0.6744 0.6775 0.4046 0.4046 0.5129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.12439204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15841283 PAW double counting = 18920.27314717 -18775.80747748 entropy T*S EENTRO = 0.04981588 eigenvalues EBANDS = -2134.36361969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50962472 eV energy without entropy = -383.55944060 energy(sigma->0) = -383.52623002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1470314E-02 (-0.7772316E-05) number of electron 184.0000041 magnetization augmentation part 6.1482145 magnetization Broyden mixing: rms(total) = 0.26235E-02 rms(broyden)= 0.26189E-02 rms(prec ) = 0.29197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4533 7.4933 3.4017 2.2498 2.2498 1.3263 1.3263 1.3047 0.8064 0.8064 1.0675 1.0445 0.8369 0.8369 0.8370 0.8370 0.6629 0.6629 0.4046 0.4046 0.5055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.41986745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15545191 PAW double counting = 18919.82160819 -18775.35524871 entropy T*S EENTRO = 0.04983166 eigenvalues EBANDS = -2134.06735923 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51109504 eV energy without entropy = -383.56092670 energy(sigma->0) = -383.52770559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8003703E-03 (-0.5459117E-05) number of electron 184.0000041 magnetization augmentation part 6.1481596 magnetization Broyden mixing: rms(total) = 0.12538E-02 rms(broyden)= 0.12475E-02 rms(prec ) = 0.14536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4792 7.5742 3.7504 2.3788 2.3788 1.4177 1.4177 1.2344 1.1338 1.1338 0.7998 0.7998 0.8849 0.8849 0.9156 0.9156 0.7267 0.6997 0.6997 0.4046 0.4046 0.5078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.51172742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15430734 PAW double counting = 18919.19011098 -18774.72354790 entropy T*S EENTRO = 0.04998877 eigenvalues EBANDS = -2133.97551577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51189541 eV energy without entropy = -383.56188418 energy(sigma->0) = -383.52855833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1061558E-02 (-0.5611332E-05) number of electron 184.0000041 magnetization augmentation part 6.1480885 magnetization Broyden mixing: rms(total) = 0.16270E-02 rms(broyden)= 0.16240E-02 rms(prec ) = 0.17782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 7.8787 4.2972 2.5001 2.5001 2.2540 1.2613 1.2613 1.1225 1.0868 1.0868 0.8245 0.8245 0.8999 0.8999 0.7827 0.7827 0.7303 0.6781 0.6781 0.4046 0.4046 0.5073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.54374600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15223325 PAW double counting = 18919.66437924 -18775.19795853 entropy T*S EENTRO = 0.05004285 eigenvalues EBANDS = -2133.94239636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51295697 eV energy without entropy = -383.56299981 energy(sigma->0) = -383.52963791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5260027E-03 (-0.2568917E-05) number of electron 184.0000041 magnetization augmentation part 6.1480155 magnetization Broyden mixing: rms(total) = 0.11169E-02 rms(broyden)= 0.11143E-02 rms(prec ) = 0.12201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5428 8.1325 4.8063 2.4823 2.4823 2.0829 1.3020 1.3020 1.3549 0.9903 0.9903 0.8287 0.8287 0.8359 0.8359 0.9751 0.9751 0.8066 0.8066 0.6745 0.6745 0.4046 0.4046 0.5077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.60152493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15146596 PAW double counting = 18919.38721967 -18774.92093582 entropy T*S EENTRO = 0.04999021 eigenvalues EBANDS = -2133.88418665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51348297 eV energy without entropy = -383.56347318 energy(sigma->0) = -383.53014637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.1720426E-03 (-0.1052962E-05) number of electron 184.0000041 magnetization augmentation part 6.1480470 magnetization Broyden mixing: rms(total) = 0.45326E-03 rms(broyden)= 0.44756E-03 rms(prec ) = 0.50693E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5493 8.1590 5.0423 2.5572 2.5572 1.8551 1.8551 1.3744 1.3744 1.0041 1.0041 0.8213 0.8213 0.8371 0.8371 0.9974 0.8474 0.8474 0.9042 0.4046 0.4046 0.7973 0.6864 0.6864 0.5076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.62105478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15099423 PAW double counting = 18919.39739486 -18774.93109634 entropy T*S EENTRO = 0.04995918 eigenvalues EBANDS = -2133.86434075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51365501 eV energy without entropy = -383.56361419 energy(sigma->0) = -383.53030807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1181204E-03 (-0.4528428E-06) number of electron 184.0000041 magnetization augmentation part 6.1480695 magnetization Broyden mixing: rms(total) = 0.19812E-03 rms(broyden)= 0.19749E-03 rms(prec ) = 0.24579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5752 8.3366 5.2684 2.7624 2.7624 2.1303 2.1303 1.2700 1.2700 1.0455 1.0455 0.8232 0.8232 0.8175 0.8175 1.0167 1.0167 0.8811 0.8811 0.4046 0.4046 0.7859 0.7859 0.6968 0.6968 0.5076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.64765038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15098616 PAW double counting = 18919.15030827 -18774.68411972 entropy T*S EENTRO = 0.04997729 eigenvalues EBANDS = -2133.83776335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51377313 eV energy without entropy = -383.56375042 energy(sigma->0) = -383.53043223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9116327E-04 (-0.3119246E-06) number of electron 184.0000041 magnetization augmentation part 6.1480782 magnetization Broyden mixing: rms(total) = 0.22666E-03 rms(broyden)= 0.22651E-03 rms(prec ) = 0.25276E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5910 8.4520 5.7575 3.1416 2.3289 2.3289 1.5893 1.5893 1.2768 1.2449 1.2449 1.0202 1.0202 0.8225 0.8225 0.9837 0.9837 0.8123 0.8123 0.8341 0.8341 0.4046 0.4046 0.7785 0.6852 0.6852 0.5076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.67113007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15111497 PAW double counting = 18918.92216136 -18774.45596051 entropy T*S EENTRO = 0.04997293 eigenvalues EBANDS = -2133.81451156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51386429 eV energy without entropy = -383.56383722 energy(sigma->0) = -383.53052194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3630514E-04 (-0.1491081E-06) number of electron 184.0000041 magnetization augmentation part 6.1480779 magnetization Broyden mixing: rms(total) = 0.16074E-03 rms(broyden)= 0.16045E-03 rms(prec ) = 0.17773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6012 8.5142 5.8771 3.2291 2.1119 2.1119 2.2073 2.0811 1.2552 1.2552 1.1465 1.1465 1.0503 1.0503 0.8236 0.8236 1.0683 0.8070 0.8070 0.4046 0.4046 0.8204 0.8204 0.7671 0.7671 0.6870 0.6870 0.5076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.67772253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15117586 PAW double counting = 18919.05038712 -18774.58414928 entropy T*S EENTRO = 0.04996527 eigenvalues EBANDS = -2133.80804563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51390060 eV energy without entropy = -383.56386587 energy(sigma->0) = -383.53055569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2687827E-04 (-0.1304433E-06) number of electron 184.0000041 magnetization augmentation part 6.1480796 magnetization Broyden mixing: rms(total) = 0.22906E-03 rms(broyden)= 0.22869E-03 rms(prec ) = 0.25479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6287 8.7011 6.0840 3.4590 2.5172 2.4660 2.4660 1.5226 1.5226 1.2239 1.2239 1.0170 1.0170 0.8240 0.8240 1.1000 1.1000 0.8129 0.8129 0.8798 0.8798 0.4046 0.4046 0.8931 0.7761 0.7761 0.6931 0.6931 0.5076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.68170385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15118992 PAW double counting = 18919.13229195 -18774.66601813 entropy T*S EENTRO = 0.04997873 eigenvalues EBANDS = -2133.80415468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51392748 eV energy without entropy = -383.56390621 energy(sigma->0) = -383.53058705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1246238E-04 (-0.5988213E-07) number of electron 184.0000041 magnetization augmentation part 6.1480781 magnetization Broyden mixing: rms(total) = 0.13931E-03 rms(broyden)= 0.13922E-03 rms(prec ) = 0.15655E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6469 8.7672 6.3906 3.7647 2.5462 2.5462 2.4584 1.5359 1.5359 1.2435 1.2435 1.3418 1.0504 1.0504 0.8235 0.8235 1.0718 1.0718 0.8066 0.8066 0.8980 0.8980 0.4046 0.4046 0.7999 0.7999 0.7924 0.6887 0.6887 0.5076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.68614098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15114463 PAW double counting = 18919.09245140 -18774.62621084 entropy T*S EENTRO = 0.04997625 eigenvalues EBANDS = -2133.79964899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51393994 eV energy without entropy = -383.56391619 energy(sigma->0) = -383.53059869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9779280E-05 (-0.6094747E-07) number of electron 184.0000041 magnetization augmentation part 6.1480781 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13801.06278299 -Hartree energ DENC = -20157.68913352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15116811 PAW double counting = 18919.10483511 -18774.63859999 entropy T*S EENTRO = 0.04996806 eigenvalues EBANDS = -2133.79667608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51394972 eV energy without entropy = -383.56391778 energy(sigma->0) = -383.53060574 -------------------------------------------------------------------------------------------------------- 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 -57.5921 2 -57.4274 3 -57.9724 4 -57.6491 5 -57.5675 6 -58.0265 7 -93.0734 8 -93.5279 9 -93.0586 10 -92.7942 11 -92.7831 12 -93.1761 13 -93.5761 14 -93.1404 15 -92.8333 16 -92.8040 17 -79.3747 18 -79.7217 19 -80.4369 20 -80.2503 21 -79.4987 22 -79.8105 23 -80.5028 24 -80.2904 25 -71.9859 26 -72.2369 27 -72.2555 28 -71.9494 29 -72.1634 30 -72.3434 31 -41.7069 32 -41.6144 33 -43.4206 34 -41.2253 35 -41.1810 36 -41.2841 37 -41.7700 38 -41.8051 39 -41.7415 40 -44.7595 41 -44.6962 42 -39.7616 43 -39.7352 44 -39.7000 45 -39.7711 46 -39.7291 47 -39.8104 48 -42.9275 49 -42.9474 50 -42.9285 51 -42.9656 52 -41.7673 53 -41.6770 54 -43.5349 55 -41.3700 56 -41.3078 57 -41.4460 58 -41.8212 59 -41.8514 60 -41.8003 61 -44.8248 62 -44.7313 63 -39.9202 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 5065.51381 3577.07059 5158.46551 590.40289 -452.98577 1366.30904 Hartree 7063.33729 5704.87524 7389.47989 492.08545 -379.77840 1323.27556 E(xc) -723.81795 -724.03512 -723.85713 0.27855 -0.29831 -0.11391 Local -14120.74348-11270.84527-14514.96070 -1074.56193 811.03699 -2691.38265 n-local -65.34907 -63.01617 -64.66346 0.01941 -0.28140 -1.21475 augment 10.97368 10.20922 10.07422 -0.35686 1.47009 -0.06197 Kinetic 2746.06611 2741.91634 2721.42724 -7.67723 20.75008 3.23364 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2568565 -11.0624130 -11.2716963 0.1902800 -0.0867245 0.0449701 in kB -2.0039423 -1.9693275 -2.0065840 0.0338736 -0.0154387 0.0080056 external PRESSURE = -1.9932846 kB Pullay 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0.361E-04 -.302E-04 -.749E+02 0.569E+02 -.445E+02 0.806E+02 -.610E+02 0.459E+02 -.567E+01 0.413E+01 -.147E+01 0.266E-04 -.112E-04 -.477E-04 -.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.514E+01 -.153E+01 0.478E+01 -.823E-04 -.963E-05 0.112E-03 -.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.540E+01 -.431E+01 -.309E-04 0.125E-03 -.696E-04 ----------------------------------------------------------------------------------------------- 0.397E+02 -.588E+02 -.318E+02 -.263E-12 0.483E-12 0.711E-13 -.397E+02 0.588E+02 0.318E+02 0.998E-03 -.110E-02 -.628E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.07508 10.58435 4.58435 0.010495 -0.003834 0.007604 7.63429 7.98033 3.85254 -0.005708 -0.006897 0.002275 3.72779 9.15930 3.10379 0.001995 0.006028 0.000695 19.73029 12.73361 7.60518 0.001458 -0.001296 -0.001899 16.83216 11.57838 7.62346 -0.002985 -0.000164 0.004619 18.23221 15.47542 7.60338 -0.003732 0.004994 -0.004755 7.69275 9.84394 3.95761 -0.004542 -0.015610 -0.012337 4.67448 10.75304 3.36969 0.003253 0.003450 -0.002917 10.43741 10.82731 5.09833 0.002634 0.014349 -0.009882 13.11294 9.53841 5.11080 0.007463 0.000259 0.000029 10.86878 8.48610 6.96413 -0.001298 -0.011744 0.013492 18.54581 11.45620 6.88707 0.002834 0.007522 0.008965 19.65881 14.46581 6.93163 0.027298 0.016578 0.002139 19.45611 8.40436 6.83332 0.002934 0.000503 0.002524 17.50825 6.37651 5.77650 -0.011841 -0.002013 0.010046 17.35485 7.29285 8.70173 0.008256 -0.002582 -0.012543 8.07012 10.50544 2.49031 0.011088 -0.005332 -0.008424 8.89387 10.24717 5.02017 0.000479 0.000587 0.006760 5.40967 11.26833 1.95474 -0.007908 -0.003655 0.006423 3.61487 11.97566 3.77564 0.012845 0.004966 -0.002793 18.47908 11.62111 5.24227 0.000207 0.005597 -0.002613 19.13916 9.96196 7.25228 0.003777 -0.005935 0.002133 19.53598 14.24958 5.27442 0.001386 -0.000965 -0.002331 21.08665 15.29520 7.16654 -0.007554 0.010092 0.005535 11.48029 9.57078 5.72358 0.006082 -0.006268 0.003805 9.99380 9.24102 8.24562 -0.010819 -0.001429 -0.005267 13.77294 11.13239 5.20364 -0.001865 0.006345 0.029612 18.09532 7.36057 7.10399 -0.007319 0.002444 0.016094 18.41030 7.66852 10.00629 -0.000232 -0.009907 0.002019 18.55879 5.12222 5.21720 -0.000572 0.011747 -0.014592 5.72667 10.01148 5.46129 0.000715 0.007973 -0.003032 6.31122 11.60108 4.94656 -0.003493 -0.002959 -0.003385 7.30551 10.90884 2.02847 -0.007804 0.001356 -0.003176 7.47953 7.51971 4.83956 -0.003768 -0.002571 0.008342 8.58562 7.59891 3.45146 0.000844 0.000457 -0.002693 6.83083 7.63853 3.18243 -0.002785 -0.000558 -0.003268 2.93245 9.28383 2.35295 -0.001686 0.000568 -0.000579 3.26179 8.80508 4.03674 -0.003967 0.000997 0.000997 4.39987 8.36313 2.74973 -0.002758 -0.004966 -0.001548 4.85453 11.73215 1.30823 -0.003463 0.003893 -0.004660 2.76300 11.72849 4.16533 -0.010525 -0.007692 0.005911 10.92915 11.22816 3.75055 0.003039 0.000675 0.001477 10.40304 12.00460 6.01399 -0.003598 -0.001749 0.000994 13.83237 8.48926 5.89852 -0.000498 -0.005079 0.001040 13.17566 9.19199 3.65914 -0.001250 -0.000788 -0.002944 9.92420 7.50291 6.36056 0.002306 0.000409 -0.004514 12.05253 7.80034 7.55389 -0.002641 0.003330 -0.004164 9.04524 9.57107 8.08163 0.000235 -0.008367 -0.006157 10.47285 9.84985 8.90529 0.005571 0.005667 0.005786 14.45793 11.43176 4.51388 0.016499 0.002035 -0.020688 13.94879 11.57689 6.10221 -0.002724 -0.009030 -0.006295 19.60745 12.76397 8.70137 -0.000305 0.004556 0.004893 20.75271 12.35895 7.41823 -0.002102 0.005122 -0.004301 18.84663 12.46890 4.91396 -0.001490 -0.008992 0.005345 16.83536 11.38017 8.70604 -0.001098 0.002017 -0.005389 16.16965 10.83961 7.14665 0.001158 -0.002164 0.004600 16.39850 12.57731 7.46015 0.000406 -0.003026 0.000111 18.20940 16.48388 7.16225 -0.000097 0.001626 0.001573 18.29397 15.58565 8.69762 0.003701 0.001366 -0.004949 17.27028 14.99232 7.37586 -0.009684 -0.000042 0.000553 19.77283 14.99895 4.70533 0.004066 -0.001677 0.001745 21.09847 15.99478 7.83736 -0.004148 -0.006575 -0.005436 19.80135 8.30245 5.38179 0.002072 0.003068 0.004659 20.63145 7.99544 7.65545 -0.001744 0.001267 0.000391 16.25459 5.73646 6.26936 0.004813 0.007655 -0.001132 17.26334 7.23272 4.58283 -0.000707 0.006856 -0.006745 16.23798 8.27997 8.79486 -0.001967 -0.008247 0.000873 16.83985 5.90369 8.87668 0.003766 -0.002921 -0.001385 18.60809 8.64046 10.22903 -0.002078 0.011943 -0.000316 19.22172 7.08744 10.20291 -0.003515 0.000541 -0.000334 19.29658 5.34326 4.55229 -0.007271 -0.002635 0.000369 18.84449 4.36574 5.83451 -0.000132 -0.011168 0.003016 ----------------------------------------------------------------------------------- total drift: 0.001264 -0.021053 -0.000111 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5139497196 eV energy without entropy= -383.5639177784 energy(sigma->0) = -383.53060574 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.672 1.504 0.017 2.193 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.905 10 0.678 0.983 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.960 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.211 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563000. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7968. 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): 706.286 User time (sec): 632.419 System time (sec): 73.868 Elapsed time (sec): 709.284 Maximum memory used (kb): 1305284. Average memory used (kb): N/A Minor page faults: 375199 Major page faults: 0 Voluntary context switches: 13206