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 09:59:03 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 0.305- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.254 0.398 0.257- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.124 0.458 0.207- 37 1.10 39 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 1.89 5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.608 0.774 0.506- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.257 0.492 0.263- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.156 0.537 0.224- 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 1.74 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- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89 13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.649 0.421 0.456- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.269 0.524 0.165- 33 0.98 7 1.65 18 0.297 0.512 0.333- 9 1.65 7 1.65 19 0.180 0.563 0.130- 40 0.97 8 1.68 20 0.121 0.598 0.253- 41 0.96 8 1.67 21 0.616 0.581 0.350- 54 0.98 12 1.65 22 0.639 0.499 0.485- 14 1.64 12 1.65 23 0.652 0.712 0.351- 61 0.97 13 1.68 24 0.703 0.766 0.477- 62 0.97 13 1.67 25 0.383 0.479 0.382- 10 1.74 9 1.74 11 1.76 26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73 27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.73 28 0.603 0.368 0.474- 14 1.74 15 1.76 16 1.76 29 0.613 0.383 0.668- 69 1.01 70 1.02 16 1.72 30 0.618 0.257 0.348- 72 1.01 71 1.02 15 1.72 31 0.191 0.501 0.364- 1 1.10 32 0.211 0.580 0.329- 1 1.10 33 0.244 0.545 0.135- 17 0.98 34 0.249 0.375 0.323- 2 1.10 35 0.286 0.379 0.230- 2 1.10 36 0.227 0.382 0.212- 2 1.10 37 0.098 0.465 0.157- 3 1.10 38 0.108 0.441 0.269- 3 1.10 39 0.146 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 0.96 42 0.365 0.562 0.250- 9 1.49 43 0.346 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 0.423- 11 1.49 47 0.402 0.390 0.503- 11 1.49 48 0.301 0.478 0.538- 26 1.02 49 0.349 0.493 0.593- 26 1.02 50 0.482 0.571 0.301- 27 1.01 51 0.466 0.579 0.407- 27 1.02 52 0.654 0.639 0.580- 4 1.10 53 0.692 0.619 0.494- 4 1.10 54 0.628 0.623 0.328- 21 0.98 55 0.561 0.569 0.581- 5 1.10 56 0.539 0.542 0.477- 5 1.10 57 0.546 0.629 0.497- 5 1.10 58 0.607 0.825 0.477- 6 1.10 59 0.610 0.780 0.579- 6 1.10 60 0.575 0.750 0.492- 6 1.10 61 0.660 0.750 0.313- 23 0.97 62 0.703 0.800 0.523- 24 0.97 63 0.660 0.415 0.360- 14 1.49 64 0.688 0.400 0.511- 14 1.49 65 0.542 0.288 0.418- 15 1.49 66 0.575 0.362 0.306- 15 1.49 67 0.541 0.413 0.587- 16 1.49 68 0.562 0.294 0.591- 16 1.49 69 0.620 0.432 0.681- 29 1.01 70 0.641 0.355 0.681- 29 1.02 71 0.643 0.267 0.303- 30 1.02 72 0.627 0.218 0.388- 30 1.01 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) 0.202737230 0.529226310 0.305038250 0.254256850 0.398494460 0.257068840 0.124098100 0.458086830 0.207023170 0.657739030 0.637373150 0.507102480 0.561015810 0.578772240 0.508925590 0.607620180 0.774216640 0.506231750 0.256536220 0.491655490 0.263333070 0.155901600 0.537458350 0.224484590 0.348073680 0.541102100 0.339883150 0.437282830 0.476796250 0.341059350 0.362438730 0.424405840 0.464059630 0.618315760 0.573039770 0.459930040 0.655350930 0.723918950 0.461740820 0.648707740 0.420627600 0.456326140 0.583562370 0.319408640 0.384967510 0.578400820 0.364048540 0.580210790 0.268745740 0.523685660 0.164797160 0.296837970 0.511788780 0.333422650 0.180084630 0.563177010 0.129709690 0.120721250 0.598486780 0.253181360 0.615993150 0.580924760 0.350292440 0.638550300 0.498588400 0.484503970 0.652449910 0.712229260 0.351274930 0.702649970 0.766278220 0.477346750 0.382937390 0.478902760 0.382022740 0.332947640 0.461544500 0.549638090 0.459739020 0.556093900 0.347202590 0.603237970 0.368481140 0.473782120 0.613423000 0.383446580 0.667502760 0.618169290 0.256509620 0.347635900 0.190982100 0.501047200 0.363740770 0.210652230 0.580152840 0.328754470 0.243563260 0.545226050 0.134765610 0.249006630 0.375347760 0.322821900 0.285953640 0.379199240 0.230363570 0.227456090 0.381586820 0.212250600 0.097693670 0.464713820 0.156915120 0.108401280 0.440725630 0.269188410 0.146197060 0.417906220 0.183464840 0.161551040 0.586883320 0.087287590 0.092318890 0.585655300 0.278033400 0.364690710 0.561793700 0.250311690 0.346499020 0.600086780 0.400910400 0.461032410 0.423694820 0.392965200 0.439164460 0.459614810 0.244353500 0.331068190 0.375120300 0.423354190 0.401941880 0.389813650 0.503376000 0.301249460 0.477758190 0.537946350 0.348550590 0.492643990 0.593223400 0.482244150 0.571309440 0.301216100 0.465586540 0.578760080 0.407074910 0.653928020 0.638920330 0.580267780 0.691822060 0.618960670 0.493998800 0.628320820 0.623108650 0.327862640 0.560720950 0.569372930 0.581214210 0.539017010 0.541543170 0.477382010 0.546319980 0.628526370 0.497362540 0.606772270 0.824699370 0.477297650 0.610030210 0.779597050 0.579123790 0.575448340 0.750175330 0.491927600 0.659711300 0.750011530 0.313265590 0.703030380 0.800479450 0.523301650 0.660192990 0.415468170 0.359592960 0.687836130 0.399684470 0.511174480 0.541585980 0.287771780 0.418167980 0.575384070 0.362167120 0.305600640 0.540783870 0.412609640 0.586733210 0.561907740 0.294275820 0.591452700 0.619925800 0.432147740 0.681288460 0.640636300 0.354682970 0.680621920 0.642540500 0.267252270 0.302522190 0.627434740 0.218039820 0.387633140 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) 0.20273723 0.52922631 0.30503825 0.25425685 0.39849446 0.25706884 0.12409810 0.45808683 0.20702317 0.65773903 0.63737315 0.50710248 0.56101581 0.57877224 0.50892559 0.60762018 0.77421664 0.50623175 0.25653622 0.49165549 0.26333307 0.15590160 0.53745835 0.22448459 0.34807368 0.54110210 0.33988315 0.43728283 0.47679625 0.34105935 0.36243873 0.42440584 0.46405963 0.61831576 0.57303977 0.45993004 0.65535093 0.72391895 0.46174082 0.64870774 0.42062760 0.45632614 0.58356237 0.31940864 0.38496751 0.57840082 0.36404854 0.58021079 0.26874574 0.52368566 0.16479716 0.29683797 0.51178878 0.33342265 0.18008463 0.56317701 0.12970969 0.12072125 0.59848678 0.25318136 0.61599315 0.58092476 0.35029244 0.63855030 0.49858840 0.48450397 0.65244991 0.71222926 0.35127493 0.70264997 0.76627822 0.47734675 0.38293739 0.47890276 0.38202274 0.33294764 0.46154450 0.54963809 0.45973902 0.55609390 0.34720259 0.60323797 0.36848114 0.47378212 0.61342300 0.38344658 0.66750276 0.61816929 0.25650962 0.34763590 0.19098210 0.50104720 0.36374077 0.21065223 0.58015284 0.32875447 0.24356326 0.54522605 0.13476561 0.24900663 0.37534776 0.32282190 0.28595364 0.37919924 0.23036357 0.22745609 0.38158682 0.21225060 0.09769367 0.46471382 0.15691512 0.10840128 0.44072563 0.26918841 0.14619706 0.41790622 0.18346484 0.16155104 0.58688332 0.08728759 0.09231889 0.58565530 0.27803340 0.36469071 0.56179370 0.25031169 0.34649902 0.60008678 0.40091040 0.46103241 0.42369482 0.39296520 0.43916446 0.45961481 0.24435350 0.33106819 0.37512030 0.42335419 0.40194188 0.38981365 0.50337600 0.30124946 0.47775819 0.53794635 0.34855059 0.49264399 0.59322340 0.48224415 0.57130944 0.30121610 0.46558654 0.57876008 0.40707491 0.65392802 0.63892033 0.58026778 0.69182206 0.61896067 0.49399880 0.62832082 0.62310865 0.32786264 0.56072095 0.56937293 0.58121421 0.53901701 0.54154317 0.47738201 0.54631998 0.62852637 0.49736254 0.60677227 0.82469937 0.47729765 0.61003021 0.77959705 0.57912379 0.57544834 0.75017533 0.49192760 0.65971130 0.75001153 0.31326559 0.70303038 0.80047945 0.52330165 0.66019299 0.41546817 0.35959296 0.68783613 0.39968447 0.51117448 0.54158598 0.28777178 0.41816798 0.57538407 0.36216712 0.30560064 0.54078387 0.41260964 0.58673321 0.56190774 0.29427582 0.59145270 0.61992580 0.43214774 0.68128846 0.64063630 0.35468297 0.68062192 0.64254050 0.26725227 0.30252219 0.62743474 0.21803982 0.38763314 position of ions in cartesian coordinates (Angst): 6.08211690 10.58452620 4.57557375 7.62770550 7.96988920 3.85603260 3.72294300 9.16173660 3.10534755 19.73217090 12.74746300 7.60653720 16.83047430 11.57544480 7.63388385 18.22860540 15.48433280 7.59347625 7.69608660 9.83310980 3.94999605 4.67704800 10.74916700 3.36726885 10.44221040 10.82204200 5.09824725 13.11848490 9.53592500 5.11589025 10.87316190 8.48811680 6.96089445 18.54947280 11.46079540 6.89895060 19.66052790 14.47837900 6.92611230 19.46123220 8.41255200 6.84489210 17.50687110 6.38817280 5.77451265 17.35202460 7.28097080 8.70316185 8.06237220 10.47371320 2.47195740 8.90513910 10.23577560 5.00133975 5.40253890 11.26354020 1.94564535 3.62163750 11.96973560 3.79772040 18.47979450 11.61849520 5.25438660 19.15650900 9.97176800 7.26755955 19.57349730 14.24458520 5.26912395 21.07949910 15.32556440 7.16020125 11.48812170 9.57805520 5.73034110 9.98842920 9.23089000 8.24457135 13.79217060 11.12187800 5.20803885 18.09713910 7.36962280 7.10673180 18.40269000 7.66893160 10.01254140 18.54507870 5.13019240 5.21453850 5.72946300 10.02094400 5.45611155 6.31956690 11.60305680 4.93131705 7.30689780 10.90452100 2.02148415 7.47019890 7.50695520 4.84232850 8.57860920 7.58398480 3.45545355 6.82368270 7.63173640 3.18375900 2.93081010 9.29427640 2.35372680 3.25203840 8.81451260 4.03782615 4.38591180 8.35812440 2.75197260 4.84653120 11.73766640 1.30931385 2.76956670 11.71310600 4.17050100 10.94072130 11.23587400 3.75467535 10.39497060 12.00173560 6.01365600 13.83097230 8.47389640 5.89447800 13.17493380 9.19229620 3.66530250 9.93204570 7.50240600 6.35031285 12.05825640 7.79627300 7.55064000 9.03748380 9.55516380 8.06919525 10.45651770 9.85287980 8.89835100 14.46732450 11.42618880 4.51824150 13.96759620 11.57520160 6.10612365 19.61784060 12.77840660 8.70401670 20.75466180 12.37921340 7.40998200 18.84962460 12.46217300 4.91793960 16.82162850 11.38745860 8.71821315 16.17051030 10.83086340 7.16073015 16.38959940 12.57052740 7.46043810 18.20316810 16.49398740 7.15946475 18.30090630 15.59194100 8.68685685 17.26345020 15.00350660 7.37891400 19.79133900 15.00023060 4.69898385 21.09091140 16.00958900 7.84952475 19.80578970 8.30936340 5.39389440 20.63508390 7.99368940 7.66761720 16.24757940 5.75543560 6.27251970 17.26152210 7.24334240 4.58400960 16.22351610 8.25219280 8.80099815 16.85723220 5.88551640 8.87179050 18.59777400 8.64295480 10.21932690 19.21908900 7.09365940 10.20932880 19.27621500 5.34504540 4.53783285 18.82304220 4.36079640 5.81449710 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2382 Maximum index for augmentation-charges 1420 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1447669E+04 (-0.4419292E+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 = 13788.46729937 -Hartree energ DENC = -19306.79790411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72231739 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01943391 eigenvalues EBANDS = -1103.59210138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.66899737 eV energy without entropy = 1447.64956345 energy(sigma->0) = 1447.66251939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1219895E+04 (-0.1142824E+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 = 13788.46729937 -Hartree energ DENC = -19306.79790411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72231739 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01678458 eigenvalues EBANDS = -2323.48434674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.77410268 eV energy without entropy = 227.75731810 energy(sigma->0) = 227.76850782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5907307E+03 (-0.5873347E+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 = 13788.46729937 -Hartree energ DENC = -19306.79790411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72231739 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02734338 eigenvalues EBANDS = -2914.22563746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.95662924 eV energy without entropy = -362.98397263 energy(sigma->0) = -362.96574370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7056434E+02 (-0.7029764E+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 = 13788.46729937 -Hartree energ DENC = -19306.79790411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72231739 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03897192 eigenvalues EBANDS = -2984.80160206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52096530 eV energy without entropy = -433.55993722 energy(sigma->0) = -433.53395594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583282E+01 (-0.1580906E+01) number of electron 184.0000052 magnetization augmentation part 8.2890952 magnetization Broyden mixing: rms(total) = 0.42621E+01 rms(broyden)= 0.42596E+01 rms(prec ) = 0.44223E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -19306.79790411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.72231739 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03907048 eigenvalues EBANDS = -2986.38498217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10424686 eV energy without entropy = -435.14331734 energy(sigma->0) = -435.11727035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4601239E+02 (-0.1481717E+02) number of electron 184.0000039 magnetization augmentation part 6.3952366 magnetization Broyden mixing: rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01 rms(prec ) = 0.21193E+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 = 13788.46729937 -Hartree energ DENC = -19735.67143409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.05080372 PAW double counting = 10123.47080809 -9977.98050463 entropy T*S EENTRO = 0.04838901 eigenvalues EBANDS = -2531.71892883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.09186177 eV energy without entropy = -389.14025078 energy(sigma->0) = -389.10799144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468550E+01 (-0.1341385E+01) number of electron 184.0000037 magnetization augmentation part 6.1012898 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 1.2866 1.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -19878.34178067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.27658212 PAW double counting = 15021.12624922 -14876.35733026 entropy T*S EENTRO = 0.02983291 eigenvalues EBANDS = -2393.06587007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.62331179 eV energy without entropy = -385.65314470 energy(sigma->0) = -385.63325610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1467181E+01 (-0.2276275E+00) number of electron 184.0000038 magnetization augmentation part 6.1979602 magnetization Broyden mixing: rms(total) = 0.43457E+00 rms(broyden)= 0.43450E+00 rms(prec ) = 0.45402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.2697 1.0739 1.0739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -19951.17490892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.25042595 PAW double counting = 17227.79953906 -17083.23962779 entropy T*S EENTRO = 0.03438467 eigenvalues EBANDS = -2322.53494859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15613065 eV energy without entropy = -384.19051533 energy(sigma->0) = -384.16759221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5498011E+00 (-0.1603266E+00) number of electron 184.0000038 magnetization augmentation part 6.1705231 magnetization Broyden mixing: rms(total) = 0.12538E+00 rms(broyden)= 0.12524E+00 rms(prec ) = 0.14372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 2.2955 1.0918 0.9429 0.9429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20033.76697898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45178983 PAW double counting = 18914.39552226 -18770.14446815 entropy T*S EENTRO = 0.01631123 eigenvalues EBANDS = -2243.26751069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60632953 eV energy without entropy = -383.62264076 energy(sigma->0) = -383.61176661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7829311E-01 (-0.1519403E-01) number of electron 184.0000038 magnetization augmentation part 6.1607979 magnetization Broyden mixing: rms(total) = 0.99574E-01 rms(broyden)= 0.99529E-01 rms(prec ) = 0.11677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 2.2513 1.2246 0.9362 1.0256 1.0256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20051.23520762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.92056190 PAW double counting = 18985.04002020 -18840.76058670 entropy T*S EENTRO = 0.03838165 eigenvalues EBANDS = -2226.24021080 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52803642 eV energy without entropy = -383.56641806 energy(sigma->0) = -383.54083030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2064950E-01 (-0.3653920E-01) number of electron 184.0000038 magnetization augmentation part 6.1608759 magnetization Broyden mixing: rms(total) = 0.73808E-01 rms(broyden)= 0.73673E-01 rms(prec ) = 0.88237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1984 2.2690 1.3203 0.9342 0.9342 0.8665 0.8665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20065.49562489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15408756 PAW double counting = 18975.77184021 -18831.43512813 entropy T*S EENTRO = 0.03454665 eigenvalues EBANDS = -2212.24611329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50738692 eV energy without entropy = -383.54193357 energy(sigma->0) = -383.51890247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2535074E-01 (-0.3899693E-02) number of electron 184.0000038 magnetization augmentation part 6.1575590 magnetization Broyden mixing: rms(total) = 0.65976E-01 rms(broyden)= 0.65926E-01 rms(prec ) = 0.80515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1477 2.2587 1.3299 0.9259 1.0380 1.0380 0.7215 0.7215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20074.59282070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36017723 PAW double counting = 18992.46179433 -18848.10989130 entropy T*S EENTRO = 0.04475190 eigenvalues EBANDS = -2203.35505261 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48203618 eV energy without entropy = -383.52678808 energy(sigma->0) = -383.49695348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5127608E-02 (-0.8814640E-02) number of electron 184.0000038 magnetization augmentation part 6.1555110 magnetization Broyden mixing: rms(total) = 0.62465E-01 rms(broyden)= 0.62249E-01 rms(prec ) = 0.75215E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.2275 2.2275 1.0799 1.0799 0.7253 0.7253 0.6490 0.6490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20080.88245177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46064826 PAW double counting = 18985.83729804 -18841.46836564 entropy T*S EENTRO = 0.04616254 eigenvalues EBANDS = -2197.17920496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47690857 eV energy without entropy = -383.52307112 energy(sigma->0) = -383.49229609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1777939E-01 (-0.1506237E-02) number of electron 184.0000038 magnetization augmentation part 6.1542597 magnetization Broyden mixing: rms(total) = 0.30209E-01 rms(broyden)= 0.30187E-01 rms(prec ) = 0.40999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2431 2.6019 2.6019 1.0907 1.0907 0.9312 0.8421 0.8421 0.5935 0.5935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20098.19895146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73225028 PAW double counting = 18959.47554308 -18815.05679527 entropy T*S EENTRO = 0.04800457 eigenvalues EBANDS = -2180.16818536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45912919 eV energy without entropy = -383.50713376 energy(sigma->0) = -383.47513071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2175344E-02 (-0.1971537E-02) number of electron 184.0000038 magnetization augmentation part 6.1511269 magnetization Broyden mixing: rms(total) = 0.30065E-01 rms(broyden)= 0.29970E-01 rms(prec ) = 0.37031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2201 2.6668 2.6668 1.1646 1.1646 0.8128 0.8128 1.0512 0.8019 0.5297 0.5297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20113.42803356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96436179 PAW double counting = 18946.67978314 -18802.23733400 entropy T*S EENTRO = 0.05073978 eigenvalues EBANDS = -2165.19547596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45695384 eV energy without entropy = -383.50769363 energy(sigma->0) = -383.47386710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4970390E-02 (-0.8843571E-03) number of electron 184.0000038 magnetization augmentation part 6.1515739 magnetization Broyden mixing: rms(total) = 0.33840E-01 rms(broyden)= 0.33701E-01 rms(prec ) = 0.39769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1849 3.0063 2.5809 1.1926 1.1926 0.7608 0.7608 0.9444 0.9444 0.5606 0.5606 0.5298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20119.49569373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02964939 PAW double counting = 18940.87689125 -18796.42828486 entropy T*S EENTRO = 0.05065592 eigenvalues EBANDS = -2159.20414717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46192423 eV energy without entropy = -383.51258015 energy(sigma->0) = -383.47880954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4036535E-02 (-0.6049224E-03) number of electron 184.0000038 magnetization augmentation part 6.1506897 magnetization Broyden mixing: rms(total) = 0.22798E-01 rms(broyden)= 0.22700E-01 rms(prec ) = 0.27335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 3.2200 2.5343 1.0908 1.0908 1.0017 0.9824 0.9824 0.8260 0.8260 0.5351 0.5351 0.3300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20124.38463388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06842995 PAW double counting = 18930.19444397 -18785.73929983 entropy T*S EENTRO = 0.04881492 eigenvalues EBANDS = -2154.36272086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46596077 eV energy without entropy = -383.51477568 energy(sigma->0) = -383.48223241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.1141698E-02 (-0.5289780E-03) number of electron 184.0000038 magnetization augmentation part 6.1507112 magnetization Broyden mixing: rms(total) = 0.19734E-01 rms(broyden)= 0.19692E-01 rms(prec ) = 0.24286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 3.7154 2.4883 1.2619 1.2619 1.0774 1.0774 0.8642 0.8642 0.6406 0.6406 0.5996 0.5996 0.3698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20126.02469219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08726838 PAW double counting = 18927.77950490 -18783.32125259 entropy T*S EENTRO = 0.05024552 eigenvalues EBANDS = -2152.74718145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46710247 eV energy without entropy = -383.51734799 energy(sigma->0) = -383.48385097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1161508E-01 (-0.4008480E-03) number of electron 184.0000038 magnetization augmentation part 6.1492016 magnetization Broyden mixing: rms(total) = 0.19782E-01 rms(broyden)= 0.19751E-01 rms(prec ) = 0.22450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 4.1340 2.5137 1.8601 1.2619 1.0478 1.0478 0.9462 0.9462 0.7197 0.7197 0.6190 0.5291 0.5291 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20134.43319491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15215485 PAW double counting = 18919.90275830 -18775.44102755 entropy T*S EENTRO = 0.04968781 eigenvalues EBANDS = -2144.41810102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47871754 eV energy without entropy = -383.52840536 energy(sigma->0) = -383.49528015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6376975E-02 (-0.1250413E-03) number of electron 184.0000038 magnetization augmentation part 6.1498766 magnetization Broyden mixing: rms(total) = 0.77148E-02 rms(broyden)= 0.76390E-02 rms(prec ) = 0.93747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 4.3773 2.5213 1.5933 1.5933 1.0335 1.0335 0.7485 0.7485 0.8698 0.8698 0.8016 0.8016 0.5315 0.5315 0.3374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20137.89191150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16210148 PAW double counting = 18915.62824696 -18771.16489547 entropy T*S EENTRO = 0.04927864 eigenvalues EBANDS = -2140.97691960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48509452 eV energy without entropy = -383.53437315 energy(sigma->0) = -383.50152073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5785584E-02 (-0.1146155E-03) number of electron 184.0000038 magnetization augmentation part 6.1505164 magnetization Broyden mixing: rms(total) = 0.11683E-01 rms(broyden)= 0.11653E-01 rms(prec ) = 0.13196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 5.1862 2.6085 2.3514 1.2019 1.1730 1.1730 0.9817 0.9817 0.9192 0.9192 0.7166 0.7166 0.6684 0.5344 0.5344 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20139.66134727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16278795 PAW double counting = 18914.62019875 -18770.15582999 entropy T*S EENTRO = 0.04944073 eigenvalues EBANDS = -2139.21513525 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49088010 eV energy without entropy = -383.54032083 energy(sigma->0) = -383.50736035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7051423E-02 (-0.5196179E-04) number of electron 184.0000038 magnetization augmentation part 6.1496119 magnetization Broyden mixing: rms(total) = 0.59007E-02 rms(broyden)= 0.58684E-02 rms(prec ) = 0.67512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 6.0445 2.8412 2.4279 1.3638 1.3638 1.2680 1.0065 1.0065 0.9108 0.9108 0.7215 0.7215 0.6576 0.6576 0.5350 0.5350 0.3401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20142.27627074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16958803 PAW double counting = 18916.25667073 -18771.79378104 entropy T*S EENTRO = 0.04927739 eigenvalues EBANDS = -2136.61242086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49793153 eV energy without entropy = -383.54720891 energy(sigma->0) = -383.51435732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3505731E-02 (-0.2405849E-04) number of electron 184.0000038 magnetization augmentation part 6.1496319 magnetization Broyden mixing: rms(total) = 0.35667E-02 rms(broyden)= 0.35627E-02 rms(prec ) = 0.41414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3956 6.4492 3.0922 2.4434 1.4365 1.2595 1.2595 1.0095 1.0095 0.9795 0.9795 0.7252 0.7252 0.8288 0.7565 0.7565 0.5347 0.5347 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20143.29201974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16767579 PAW double counting = 18916.28903789 -18771.82523525 entropy T*S EENTRO = 0.04946008 eigenvalues EBANDS = -2135.59936099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50143726 eV energy without entropy = -383.55089733 energy(sigma->0) = -383.51792395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3190506E-02 (-0.1980960E-04) number of electron 184.0000038 magnetization augmentation part 6.1498409 magnetization Broyden mixing: rms(total) = 0.25768E-02 rms(broyden)= 0.25639E-02 rms(prec ) = 0.29931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 7.0100 3.1589 2.2824 2.0478 1.2511 1.2511 1.2985 0.9605 0.9605 1.1000 1.1000 0.7225 0.7225 0.7326 0.7326 0.6725 0.5348 0.5348 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20143.79920225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16334344 PAW double counting = 18918.24770606 -18773.78347690 entropy T*S EENTRO = 0.04960507 eigenvalues EBANDS = -2135.09160814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50462776 eV energy without entropy = -383.55423283 energy(sigma->0) = -383.52116278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2160925E-02 (-0.9763784E-05) number of electron 184.0000038 magnetization augmentation part 6.1497725 magnetization Broyden mixing: rms(total) = 0.16281E-02 rms(broyden)= 0.16224E-02 rms(prec ) = 0.18873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 7.4525 3.5094 2.1777 1.9805 1.9805 0.9932 0.9932 1.1105 1.1105 1.1435 0.7237 0.7237 0.8877 0.8877 0.9194 0.7132 0.7132 0.5346 0.5346 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.13147605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16084406 PAW double counting = 18918.83898294 -18774.37428521 entropy T*S EENTRO = 0.04957491 eigenvalues EBANDS = -2134.75943430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50678869 eV energy without entropy = -383.55636359 energy(sigma->0) = -383.52331366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1272832E-02 (-0.6589548E-05) number of electron 184.0000038 magnetization augmentation part 6.1496447 magnetization Broyden mixing: rms(total) = 0.25140E-02 rms(broyden)= 0.25086E-02 rms(prec ) = 0.28359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 7.8869 4.0248 2.4864 2.4864 1.4994 1.4994 1.1807 1.1807 0.9759 0.9759 1.0155 1.0155 0.7229 0.7229 0.9651 0.7538 0.7538 0.7092 0.5347 0.5347 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.26435791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15856317 PAW double counting = 18919.47130478 -18775.00673801 entropy T*S EENTRO = 0.04954025 eigenvalues EBANDS = -2134.62537877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50806152 eV energy without entropy = -383.55760177 energy(sigma->0) = -383.52457494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8710015E-03 (-0.6834417E-05) number of electron 184.0000038 magnetization augmentation part 6.1496549 magnetization Broyden mixing: rms(total) = 0.93107E-03 rms(broyden)= 0.91514E-03 rms(prec ) = 0.10725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5414 8.1108 4.3783 2.5587 2.5587 1.5394 1.5394 1.2259 1.2259 0.9712 0.9712 0.7230 0.7230 0.9307 0.9307 1.0010 1.0010 0.5347 0.5347 0.7224 0.7224 0.6672 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.32733373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15684137 PAW double counting = 18920.00135299 -18775.53674181 entropy T*S EENTRO = 0.04956042 eigenvalues EBANDS = -2134.56161672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50893252 eV energy without entropy = -383.55849294 energy(sigma->0) = -383.52545266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2134418E-03 (-0.7899903E-06) number of electron 184.0000038 magnetization augmentation part 6.1496343 magnetization Broyden mixing: rms(total) = 0.10278E-02 rms(broyden)= 0.10268E-02 rms(prec ) = 0.11622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 8.1331 4.5767 2.5727 2.5727 1.7219 1.7219 1.1637 1.1637 1.0235 1.0235 0.8994 0.8994 0.7228 0.7228 1.0059 0.9447 0.9447 0.7569 0.7569 0.5347 0.5347 0.7059 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.35202422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15633148 PAW double counting = 18919.83674292 -18775.37217488 entropy T*S EENTRO = 0.04954441 eigenvalues EBANDS = -2134.53657063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50914596 eV energy without entropy = -383.55869037 energy(sigma->0) = -383.52566076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1652790E-03 (-0.4755120E-06) number of electron 184.0000038 magnetization augmentation part 6.1496188 magnetization Broyden mixing: rms(total) = 0.36637E-03 rms(broyden)= 0.36325E-03 rms(prec ) = 0.44696E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6080 8.4044 5.1521 2.8357 2.8357 1.8807 1.8807 1.3013 1.3013 1.0130 1.0130 0.9388 0.9388 0.7228 0.7228 1.1329 1.0186 0.9479 0.9479 0.5347 0.5347 0.7502 0.7502 0.6937 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.35993934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15605967 PAW double counting = 18919.58993208 -18775.12538674 entropy T*S EENTRO = 0.04956463 eigenvalues EBANDS = -2134.52854651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50931124 eV energy without entropy = -383.55887587 energy(sigma->0) = -383.52583278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1849143E-03 (-0.8445686E-06) number of electron 184.0000038 magnetization augmentation part 6.1496216 magnetization Broyden mixing: rms(total) = 0.35372E-03 rms(broyden)= 0.35156E-03 rms(prec ) = 0.38763E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5851 8.4828 5.5014 2.6724 2.6724 2.0271 2.0271 1.2813 1.2813 1.0318 1.0318 0.9400 0.9400 1.1141 0.7228 0.7228 0.9553 0.9351 0.8527 0.8527 0.5347 0.5347 0.7383 0.7383 0.6954 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.38400506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15591649 PAW double counting = 18919.13101487 -18774.66647460 entropy T*S EENTRO = 0.04954729 eigenvalues EBANDS = -2134.50450011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50949616 eV energy without entropy = -383.55904344 energy(sigma->0) = -383.52601192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1613882E-04 (-0.1633348E-06) number of electron 184.0000038 magnetization augmentation part 6.1496247 magnetization Broyden mixing: rms(total) = 0.27805E-03 rms(broyden)= 0.27802E-03 rms(prec ) = 0.30593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 8.4730 5.5234 2.7313 2.7313 2.0833 2.0833 1.2664 1.2664 1.0162 1.0162 1.0651 1.0651 0.8997 0.8997 0.7230 0.7230 0.8510 0.8510 0.9097 0.5347 0.5347 0.7486 0.7486 0.3400 0.6973 0.6973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.38361451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15590831 PAW double counting = 18919.30849696 -18774.84401063 entropy T*S EENTRO = 0.04954736 eigenvalues EBANDS = -2134.50484475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50951229 eV energy without entropy = -383.55905965 energy(sigma->0) = -383.52602808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2446395E-04 (-0.7775865E-07) number of electron 184.0000038 magnetization augmentation part 6.1496251 magnetization Broyden mixing: rms(total) = 0.26840E-03 rms(broyden)= 0.26833E-03 rms(prec ) = 0.29763E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6285 8.5983 6.0673 3.0815 2.5654 2.3332 2.3332 1.4802 1.4802 1.1319 1.1319 0.9470 0.9470 0.7228 0.7228 1.1606 0.9772 0.9772 1.0129 1.0129 0.5347 0.5347 0.9141 0.7455 0.7455 0.7765 0.6956 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.38775253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15595493 PAW double counting = 18919.27610117 -18774.81163879 entropy T*S EENTRO = 0.04954012 eigenvalues EBANDS = -2134.50074663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50953676 eV energy without entropy = -383.55907688 energy(sigma->0) = -383.52605013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4299206E-04 (-0.1775672E-06) number of electron 184.0000038 magnetization augmentation part 6.1496204 magnetization Broyden mixing: rms(total) = 0.13048E-03 rms(broyden)= 0.12940E-03 rms(prec ) = 0.14075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6237 8.6628 6.1303 3.3806 2.4918 2.4183 2.4183 1.3228 1.3228 1.1410 1.1410 1.2815 1.2815 0.7228 0.7228 0.9503 0.9503 0.9516 0.9516 0.9551 0.9551 0.9806 0.5347 0.5347 0.7462 0.7462 0.7272 0.7024 0.3400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.39506613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15599333 PAW double counting = 18919.38028012 -18774.91587117 entropy T*S EENTRO = 0.04953888 eigenvalues EBANDS = -2134.49345976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50957975 eV energy without entropy = -383.55911863 energy(sigma->0) = -383.52609271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1160621E-04 (-0.5580746E-07) number of electron 184.0000038 magnetization augmentation part 6.1496179 magnetization Broyden mixing: rms(total) = 0.12249E-03 rms(broyden)= 0.12245E-03 rms(prec ) = 0.12984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6253 8.7113 6.2338 3.5478 2.4300 2.4300 2.3887 1.7993 1.3336 1.3336 1.1916 1.1916 0.9450 0.9450 1.0181 1.0181 0.7228 0.7228 1.0868 1.0868 0.9613 0.9613 0.5347 0.5347 0.3400 0.7425 0.7425 0.7527 0.7527 0.6747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.40082073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15603795 PAW double counting = 18919.38643064 -18774.92199113 entropy T*S EENTRO = 0.04953698 eigenvalues EBANDS = -2134.48779004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50959136 eV energy without entropy = -383.55912834 energy(sigma->0) = -383.52610368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5692305E-05 (-0.3407177E-07) number of electron 184.0000038 magnetization augmentation part 6.1496179 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13788.46729937 -Hartree energ DENC = -20144.40275550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15602584 PAW double counting = 18919.35273268 -18774.88825933 entropy T*S EENTRO = 0.04953888 eigenvalues EBANDS = -2134.48588459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50959705 eV energy without entropy = -383.55913593 energy(sigma->0) = -383.52611001 -------------------------------------------------------------------------------------------------------- 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 -57.5852 2 -57.4216 3 -57.9739 4 -57.6557 5 -57.5861 6 -58.0336 7 -93.0737 8 -93.5253 9 -93.0601 10 -92.7988 11 -92.7867 12 -93.1972 13 -93.5796 14 -93.1390 15 -92.8354 16 -92.8117 17 -79.3832 18 -79.7421 19 -80.4341 20 -80.2389 21 -79.5161 22 -79.8173 23 -80.4978 24 -80.2803 25 -72.0022 26 -72.2340 27 -72.2716 28 -71.9423 29 -72.1677 30 -72.3618 31 -41.7062 32 -41.6127 33 -43.4403 34 -41.2122 35 -41.1674 36 -41.2715 37 -41.7840 38 -41.8147 39 -41.7459 40 -44.7729 41 -44.7365 42 -39.7464 43 -39.7180 44 -39.6982 45 -39.7710 46 -39.7134 47 -39.7833 48 -42.9018 49 -42.9532 50 -42.9952 51 -42.9456 52 -41.7644 53 -41.6838 54 -43.5534 55 -41.3781 56 -41.3105 57 -41.4477 58 -41.8372 59 -41.8717 60 -41.8112 61 -44.8055 62 -44.6979 63 -39.9157 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 5055.55740 3574.12839 5158.76879 599.56815 -448.32705 1356.95044 Hartree 7056.75121 5698.92201 7388.73714 500.01712 -375.55629 1316.36081 E(xc) -723.83878 -724.03280 -723.85696 0.27888 -0.29647 -0.12180 Local -14105.01047-11260.77925-14514.62029 -1092.01660 801.75774 -2675.65757 n-local -65.54529 -63.02627 -64.83690 0.04664 -0.30118 -1.31954 augment 11.03151 10.17996 10.09283 -0.31405 1.48043 -0.03062 Kinetic 2746.99568 2740.86117 2721.71525 -7.46739 20.80771 3.89818 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.2959916 -10.9840357 -11.2374071 0.1127402 -0.4351108 0.0798971 in kB -2.0109091 -1.9553748 -2.0004799 0.0200700 -0.0774583 0.0142232 external PRESSURE = -1.9889212 kB Pullay 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-.281E-03 -.114E-03 -.751E+02 0.564E+02 -.445E+02 0.807E+02 -.605E+02 0.460E+02 -.569E+01 0.408E+01 -.147E+01 -.226E-03 0.140E-03 -.139E-03 -.687E+02 0.117E+02 0.653E+02 0.737E+02 -.102E+02 -.700E+02 -.506E+01 -.148E+01 0.483E+01 -.111E-03 0.199E-04 0.160E-03 -.337E+02 0.838E+02 -.321E+02 0.357E+02 -.895E+02 0.364E+02 -.192E+01 0.556E+01 -.424E+01 -.426E-04 0.198E-03 -.495E-04 ----------------------------------------------------------------------------------------------- 0.419E+02 -.605E+02 -.325E+02 0.711E-14 -.199E-12 0.782E-13 -.419E+02 0.605E+02 0.325E+02 0.240E-02 -.497E-02 0.655E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.08212 10.58453 4.57557 0.047033 -0.011382 -0.000940 7.62771 7.96989 3.85603 0.014622 -0.048669 -0.008740 3.72294 9.16174 3.10535 0.004497 -0.007483 -0.003024 19.73217 12.74746 7.60654 -0.017513 0.021338 0.016199 16.83047 11.57544 7.63388 -0.011284 0.012003 -0.018987 18.22861 15.48433 7.59348 0.008655 -0.023842 -0.003606 7.69609 9.83311 3.95000 -0.074008 -0.045765 -0.010829 4.67705 10.74917 3.36727 0.011407 0.076023 0.008223 10.44221 10.82204 5.09825 0.016544 0.177596 -0.065047 13.11848 9.53592 5.11589 0.040530 -0.040408 -0.015654 10.87316 8.48812 6.96089 0.005987 -0.122842 0.094434 18.54947 11.46080 6.89895 -0.009076 0.005392 0.044470 19.66053 14.47838 6.92611 0.049521 0.002776 -0.011463 19.46123 8.41255 6.84489 0.008523 -0.040619 0.021015 17.50687 6.38817 5.77451 -0.100351 0.032108 0.147194 17.35202 7.28097 8.70316 0.110231 0.044900 -0.001542 8.06237 10.47371 2.47196 0.052789 0.009889 -0.014222 8.90514 10.23578 5.00134 -0.038055 -0.008431 0.039061 5.40254 11.26354 1.94565 0.009557 -0.023635 0.085459 3.62164 11.96974 3.79772 0.221055 0.024437 -0.123510 18.47979 11.61850 5.25439 -0.012053 0.029726 -0.034529 19.15651 9.97177 7.26756 -0.023838 0.007421 0.004852 19.57350 14.24459 5.26912 -0.052075 0.044557 -0.019470 21.07950 15.32556 7.16020 -0.022057 0.046761 0.088598 11.48812 9.57806 5.73034 0.025681 -0.051426 0.012669 9.98843 9.23089 8.24457 -0.108242 0.005426 -0.081092 13.79217 11.12188 5.20804 -0.090614 0.058819 0.325473 18.09714 7.36962 7.10673 -0.036938 -0.018779 0.005844 18.40269 7.66893 10.01254 -0.044652 -0.132484 -0.063691 18.54508 5.13019 5.21454 0.094000 0.057938 -0.179658 5.72946 10.02094 5.45611 0.008723 -0.009110 0.015468 6.31957 11.60306 4.93132 -0.003230 0.004748 -0.006146 7.30690 10.90452 2.02148 -0.029483 -0.011032 -0.009648 7.47020 7.50696 4.84233 -0.001553 0.023496 -0.008781 8.57861 7.58398 3.45545 -0.025021 0.004825 0.004268 6.82368 7.63174 3.18376 0.010646 0.002417 0.007822 2.93081 9.29428 2.35373 -0.028936 -0.002917 -0.018912 3.25204 8.81451 4.03783 -0.009857 -0.007212 0.014127 4.38591 8.35812 2.75197 0.008282 -0.006136 -0.000708 4.84653 11.73767 1.30931 -0.039249 0.033083 -0.049073 2.76957 11.71311 4.17050 -0.202506 -0.050517 0.082053 10.94072 11.23587 3.75468 0.002915 -0.021230 0.025208 10.39497 12.00174 6.01366 -0.010933 -0.030846 -0.007598 13.83097 8.47390 5.89448 -0.008939 0.021519 0.007524 13.17493 9.19230 3.66530 -0.000948 -0.004439 -0.037592 9.93205 7.50241 6.35031 0.022188 0.030829 0.007934 12.05826 7.79627 7.55064 -0.052304 0.041660 -0.024347 9.03748 9.55516 8.06920 0.074309 -0.038215 0.013948 10.45652 9.85288 8.89835 0.037519 0.029700 0.036853 14.46732 11.42619 4.51824 0.155735 0.047701 -0.181660 13.96760 11.57520 6.10612 -0.041298 -0.088784 -0.126962 19.61784 12.77841 8.70402 0.005329 0.007630 -0.008248 20.75466 12.37921 7.40998 0.009328 -0.023761 0.006519 18.84962 12.46217 4.91794 0.002952 -0.021960 0.017239 16.82163 11.38746 8.71821 0.034146 -0.002035 -0.004169 16.17051 10.83086 7.16073 0.033122 0.004614 -0.001128 16.38960 12.57053 7.46044 0.022674 -0.015791 -0.003504 18.20317 16.49399 7.15946 -0.002093 0.042295 -0.031516 18.30091 15.59194 8.68686 0.007329 0.003830 0.024518 17.26345 15.00351 7.37891 -0.017851 -0.018191 -0.023315 19.79134 15.00023 4.69898 -0.003676 -0.040097 0.027694 21.09091 16.00959 7.84952 -0.006283 -0.073989 -0.063247 19.80579 8.30936 5.39389 0.010284 0.014436 -0.005876 20.63508 7.99369 7.66762 -0.026936 0.016127 -0.013272 16.24758 5.75544 6.27252 0.045632 0.027464 -0.019355 17.26152 7.24334 4.58401 0.002238 0.041854 -0.043525 16.22352 8.25219 8.80100 -0.023065 0.003610 -0.005397 16.85723 5.88552 8.87179 -0.000929 -0.025752 0.009991 18.59777 8.64295 10.21933 0.021506 0.098305 0.030974 19.21909 7.09366 10.20933 -0.021876 0.019657 -0.005930 19.27622 5.34505 4.53783 -0.058029 -0.025005 0.050569 18.82304 4.36080 5.81450 0.020260 -0.084124 0.079705 ----------------------------------------------------------------------------------- total drift: 0.014071 -0.026532 -0.010093 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5095970485 eV energy without entropy= -383.5591359330 energy(sigma->0) = -383.52611001 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.506 0.017 2.194 4 0.671 1.492 0.013 2.177 5 0.672 1.502 0.017 2.191 6 0.672 1.505 0.017 2.194 7 0.667 0.960 0.335 1.962 8 0.672 0.958 0.317 1.947 9 0.677 0.963 0.268 1.909 10 0.678 0.985 0.239 1.903 11 0.679 0.980 0.235 1.894 12 0.665 0.958 0.334 1.957 13 0.672 0.958 0.317 1.947 14 0.673 0.965 0.274 1.912 15 0.678 0.982 0.236 1.897 16 0.680 0.978 0.235 1.893 17 1.243 2.951 0.010 4.205 18 1.236 2.973 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.011 4.201 21 1.244 2.949 0.010 4.203 22 1.235 2.976 0.005 4.215 23 1.242 2.951 0.010 4.203 24 1.245 2.942 0.010 4.197 25 0.974 2.198 0.006 3.178 26 0.964 2.232 0.014 3.210 27 0.963 2.237 0.014 3.214 28 0.975 2.193 0.006 3.173 29 0.962 2.239 0.014 3.215 30 0.964 2.235 0.014 3.213 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 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 41 0.156 0.006 0.000 0.163 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 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.166 50 0.162 0.004 0.000 0.166 51 0.160 0.004 0.000 0.164 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 0.162 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 0.154 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 0.151 0.001 0.000 0.152 66 0.152 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 0.162 0.004 0.000 0.166 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 715.521 User time (sec): 635.707 System time (sec): 79.814 Elapsed time (sec): 717.598 Maximum memory used (kb): 1305016. Average memory used (kb): N/A Minor page faults: 397754 Major page faults: 0 Voluntary context switches: 13569