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 01:32:58 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.86 7 1.88 2 0.375 0.416 0.570- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.465 0.515 0.411- 39 1.09 37 1.10 38 1.10 8 1.84 4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.518 0.393 0.464- 55 1.08 57 1.10 56 1.11 12 1.85 6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.416 0.571 0.418- 20 1.67 19 1.69 3 1.84 1 1.86 9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.74 10 0.183 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.577 0.389 0.426- 21 1.65 22 1.66 5 1.85 4 1.88 13 0.564 0.268 0.290- 24 1.67 23 1.67 4 1.86 6 1.87 14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.65 28 1.73 15 0.632 0.619 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.347 0.553 0.610- 33 0.98 7 1.65 18 0.291 0.470 0.527- 9 1.64 7 1.65 19 0.419 0.613 0.516- 40 0.97 8 1.69 20 0.417 0.621 0.329- 41 0.97 8 1.67 21 0.606 0.341 0.494- 54 0.98 12 1.65 22 0.597 0.466 0.430- 14 1.65 12 1.66 23 0.579 0.230 0.385- 61 0.97 13 1.67 24 0.593 0.231 0.210- 62 0.97 13 1.67 25 0.219 0.397 0.589- 9 1.74 10 1.75 11 1.76 26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72 27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73 28 0.626 0.592 0.486- 14 1.73 16 1.75 15 1.76 29 0.613 0.626 0.297- 70 1.02 69 1.02 16 1.72 30 0.685 0.639 0.633- 72 1.02 71 1.02 15 1.72 31 0.362 0.485 0.374- 1 1.10 32 0.337 0.562 0.401- 1 1.10 33 0.370 0.585 0.597- 17 0.98 34 0.372 0.375 0.522- 2 1.10 35 0.362 0.398 0.634- 2 1.10 36 0.411 0.427 0.578- 2 1.10 37 0.498 0.539 0.413- 3 1.10 38 0.463 0.483 0.352- 3 1.10 39 0.463 0.484 0.471- 3 1.09 40 0.445 0.641 0.525- 19 0.97 41 0.446 0.627 0.303- 20 0.97 42 0.232 0.522 0.635- 9 1.49 43 0.213 0.503 0.480- 9 1.49 44 0.170 0.321 0.689- 10 1.49 45 0.206 0.417 0.762- 10 1.49 46 0.280 0.306 0.550- 11 1.49 47 0.201 0.274 0.545- 11 1.49 48 0.262 0.364 0.383- 26 1.02 49 0.207 0.350 0.377- 26 1.02 50 0.135 0.489 0.697- 27 1.02 51 0.112 0.435 0.624- 27 1.02 52 0.560 0.389 0.263- 4 1.10 53 0.615 0.362 0.288- 4 1.10 54 0.602 0.294 0.476- 21 0.98 55 0.501 0.424 0.415- 5 1.08 56 0.515 0.419 0.529- 5 1.11 57 0.499 0.346 0.467- 5 1.10 58 0.493 0.205 0.262- 6 1.10 59 0.493 0.282 0.203- 6 1.10 60 0.482 0.280 0.320- 6 1.10 61 0.582 0.181 0.382- 23 0.97 62 0.580 0.227 0.152- 24 0.97 63 0.663 0.482 0.540- 14 1.49 64 0.673 0.510 0.382- 14 1.49 65 0.605 0.681 0.603- 15 1.49 66 0.616 0.567 0.658- 15 1.49 67 0.552 0.645 0.415- 16 1.50 68 0.619 0.714 0.425- 16 1.49 69 0.596 0.588 0.267- 29 1.02 70 0.644 0.630 0.273- 29 1.02 71 0.706 0.602 0.651- 30 1.02 72 0.702 0.678 0.606- 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) 0.362083720 0.525645740 0.423562220 0.375072270 0.416411190 0.569972460 0.464835100 0.515442710 0.411483260 0.579696640 0.357231740 0.308072120 0.517978100 0.393048570 0.464394520 0.502662200 0.257639230 0.266786280 0.343352440 0.492324230 0.534708670 0.416208580 0.571026030 0.418070840 0.238130990 0.475903290 0.557250880 0.182507750 0.392930730 0.680587450 0.234125870 0.327215200 0.524690290 0.576538750 0.388956340 0.426027100 0.563558920 0.268187480 0.290374540 0.640947240 0.510519150 0.459026960 0.632048800 0.619464200 0.596503710 0.601658100 0.645422830 0.407060540 0.346690290 0.552581100 0.609867640 0.290535430 0.470216900 0.526650990 0.418762290 0.612840160 0.515546170 0.416780390 0.621252540 0.329239560 0.605683150 0.340817840 0.493948510 0.597184900 0.465736840 0.430304870 0.578859820 0.229567250 0.384608050 0.593267010 0.231351370 0.210443060 0.218531130 0.397224800 0.588706170 0.235354160 0.339513380 0.411063990 0.134960100 0.441224980 0.673444430 0.625504230 0.591627940 0.485984670 0.612820710 0.626017290 0.297410430 0.684859510 0.639373230 0.632953480 0.362135280 0.485181860 0.373522840 0.337031890 0.562410280 0.401454350 0.370455320 0.584790250 0.596824320 0.371728160 0.375379470 0.521540160 0.362402800 0.398333370 0.634490100 0.410773980 0.427356020 0.578292370 0.497872720 0.539295640 0.412584860 0.463266890 0.482648950 0.352292690 0.463328430 0.483508770 0.470661720 0.444568200 0.641415440 0.524693150 0.446214350 0.627381380 0.303199390 0.232413730 0.521635430 0.635222820 0.212677020 0.502555690 0.479520400 0.169638420 0.321253170 0.688741120 0.205557150 0.417326800 0.762453800 0.280060570 0.305568520 0.549631220 0.200986540 0.273841300 0.545056200 0.261770300 0.363638270 0.383210930 0.206865570 0.350314880 0.377160960 0.134798400 0.488851870 0.697123630 0.112310800 0.435307320 0.623608720 0.560115630 0.389115860 0.262518090 0.614888380 0.362432590 0.288368360 0.602058350 0.293932880 0.476151340 0.501235530 0.423533870 0.414873180 0.515023090 0.419467300 0.529362960 0.499462380 0.345599130 0.466558950 0.493342050 0.204507120 0.262175240 0.493374260 0.281741490 0.203412170 0.482247400 0.280447180 0.319608210 0.581559150 0.181235150 0.382417140 0.580050250 0.227216700 0.151760150 0.663082990 0.481932820 0.539618180 0.672747800 0.510310030 0.382333570 0.604547710 0.681497450 0.602883820 0.615710180 0.566515620 0.657900430 0.551859230 0.644601890 0.414574200 0.618612660 0.714325380 0.425003970 0.596417190 0.587796640 0.267273790 0.644315610 0.629762350 0.273156310 0.706261670 0.602017410 0.650576730 0.701865320 0.678428470 0.605529870 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) 0.36208372 0.52564574 0.42356222 0.37507227 0.41641119 0.56997246 0.46483510 0.51544271 0.41148326 0.57969664 0.35723174 0.30807212 0.51797810 0.39304857 0.46439452 0.50266220 0.25763923 0.26678628 0.34335244 0.49232423 0.53470867 0.41620858 0.57102603 0.41807084 0.23813099 0.47590329 0.55725088 0.18250775 0.39293073 0.68058745 0.23412587 0.32721520 0.52469029 0.57653875 0.38895634 0.42602710 0.56355892 0.26818748 0.29037454 0.64094724 0.51051915 0.45902696 0.63204880 0.61946420 0.59650371 0.60165810 0.64542283 0.40706054 0.34669029 0.55258110 0.60986764 0.29053543 0.47021690 0.52665099 0.41876229 0.61284016 0.51554617 0.41678039 0.62125254 0.32923956 0.60568315 0.34081784 0.49394851 0.59718490 0.46573684 0.43030487 0.57885982 0.22956725 0.38460805 0.59326701 0.23135137 0.21044306 0.21853113 0.39722480 0.58870617 0.23535416 0.33951338 0.41106399 0.13496010 0.44122498 0.67344443 0.62550423 0.59162794 0.48598467 0.61282071 0.62601729 0.29741043 0.68485951 0.63937323 0.63295348 0.36213528 0.48518186 0.37352284 0.33703189 0.56241028 0.40145435 0.37045532 0.58479025 0.59682432 0.37172816 0.37537947 0.52154016 0.36240280 0.39833337 0.63449010 0.41077398 0.42735602 0.57829237 0.49787272 0.53929564 0.41258486 0.46326689 0.48264895 0.35229269 0.46332843 0.48350877 0.47066172 0.44456820 0.64141544 0.52469315 0.44621435 0.62738138 0.30319939 0.23241373 0.52163543 0.63522282 0.21267702 0.50255569 0.47952040 0.16963842 0.32125317 0.68874112 0.20555715 0.41732680 0.76245380 0.28006057 0.30556852 0.54963122 0.20098654 0.27384130 0.54505620 0.26177030 0.36363827 0.38321093 0.20686557 0.35031488 0.37716096 0.13479840 0.48885187 0.69712363 0.11231080 0.43530732 0.62360872 0.56011563 0.38911586 0.26251809 0.61488838 0.36243259 0.28836836 0.60205835 0.29393288 0.47615134 0.50123553 0.42353387 0.41487318 0.51502309 0.41946730 0.52936296 0.49946238 0.34559913 0.46655895 0.49334205 0.20450712 0.26217524 0.49337426 0.28174149 0.20341217 0.48224740 0.28044718 0.31960821 0.58155915 0.18123515 0.38241714 0.58005025 0.22721670 0.15176015 0.66308299 0.48193282 0.53961818 0.67274780 0.51031003 0.38233357 0.60454771 0.68149745 0.60288382 0.61571018 0.56651562 0.65790043 0.55185923 0.64460189 0.41457420 0.61861266 0.71432538 0.42500397 0.59641719 0.58779664 0.26727379 0.64431561 0.62976235 0.27315631 0.70626167 0.60201741 0.65057673 0.70186532 0.67842847 0.60552987 position of ions in cartesian coordinates (Angst): 10.86251160 10.51291480 6.35343330 11.25216810 8.32822380 8.54958690 13.94505300 10.30885420 6.17224890 17.39089920 7.14463480 4.62108180 15.53934300 7.86097140 6.96591780 15.07986600 5.15278460 4.00179420 10.30057320 9.84648460 8.02063005 12.48625740 11.42052060 6.27106260 7.14392970 9.51806580 8.35876320 5.47523250 7.85861460 10.20881175 7.02377610 6.54430400 7.87035435 17.29616250 7.77912680 6.39040650 16.90676760 5.36374960 4.35561810 19.22841720 10.21038300 6.88540440 18.96146400 12.38928400 8.94755565 18.04974300 12.90845660 6.10590810 10.40070870 11.05162200 9.14801460 8.71606290 9.40433800 7.89976485 12.56286870 12.25680320 7.73319255 12.50341170 12.42505080 4.93859340 18.17049450 6.81635680 7.40922765 17.91554700 9.31473680 6.45457305 17.36579460 4.59134500 5.76912075 17.79801030 4.62702740 3.15664590 6.55593390 7.94449600 8.83059255 7.06062480 6.79026760 6.16595985 4.04880300 8.82449960 10.10166645 18.76512690 11.83255880 7.28977005 18.38462130 12.52034580 4.46115645 20.54578530 12.78746460 9.49430220 10.86405840 9.70363720 5.60284260 10.11095670 11.24820560 6.02181525 11.11365960 11.69580500 8.95236480 11.15184480 7.50758940 7.82310240 10.87208400 7.96666740 9.51735150 12.32321940 8.54712040 8.67438555 14.93618160 10.78591280 6.18877290 13.89800670 9.65297900 5.28439035 13.89985290 9.67017540 7.05992580 13.33704600 12.82830880 7.87039725 13.38643050 12.54762760 4.54799085 6.97241190 10.43270860 9.52834230 6.38031060 10.05111380 7.19280600 5.08915260 6.42506340 10.33111680 6.16671450 8.34653600 11.43680700 8.40181710 6.11137040 8.24446830 6.02959620 5.47682600 8.17584300 7.85310900 7.27276540 5.74816395 6.20596710 7.00629760 5.65741440 4.04395200 9.77703740 10.45685445 3.36932400 8.70614640 9.35413080 16.80346890 7.78231720 3.93777135 18.44665140 7.24865180 4.32552540 18.06175050 5.87865760 7.14227010 15.03706590 8.47067740 6.22309770 15.45069270 8.38934600 7.94044440 14.98387140 6.91198260 6.99838425 14.80026150 4.09014240 3.93262860 14.80122780 5.63482980 3.05118255 14.46742200 5.60894360 4.79412315 17.44677450 3.62470300 5.73625710 17.40150750 4.54433400 2.27640225 19.89248970 9.63865640 8.09427270 20.18243400 10.20620060 5.73500355 18.13643130 13.62994900 9.04325730 18.47130540 11.33031240 9.86850645 16.55577690 12.89203780 6.21861300 18.55837980 14.28650760 6.37505955 17.89251570 11.75593280 4.00910685 19.32946830 12.59524700 4.09734465 21.18785010 12.04034820 9.75865095 21.05595960 13.56856940 9.08294805 -------------------------------------------------------------------------------------------------------- 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 1508447. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2384 Maximum index for augmentation-charges 4251 (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 : 322 total energy-change (2. order) : 0.1508698E+04 (-0.4355436E+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 = 15718.62001119 -Hartree energ DENC = -21234.28464760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23537994 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00043240 eigenvalues EBANDS = -1045.72308976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1508.69803835 eV energy without entropy = 1508.69760595 energy(sigma->0) = 1508.69789421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1256143E+04 (-0.1178723E+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 = 15718.62001119 -Hartree energ DENC = -21234.28464760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23537994 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01213200 eigenvalues EBANDS = -2301.87792267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.55490505 eV energy without entropy = 252.54277304 energy(sigma->0) = 252.55086104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6101359E+03 (-0.6055701E+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 = 15718.62001119 -Hartree energ DENC = -21234.28464760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23537994 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02159682 eigenvalues EBANDS = -2912.02332440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.58103187 eV energy without entropy = -357.60262869 energy(sigma->0) = -357.58823081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7524075E+02 (-0.7489575E+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 = 15718.62001119 -Hartree energ DENC = -21234.28464760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23537994 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03021352 eigenvalues EBANDS = -2987.27268948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.82178024 eV energy without entropy = -432.85199376 energy(sigma->0) = -432.83185142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1726834E+01 (-0.1723816E+01) number of electron 184.0000076 magnetization augmentation part 8.2803191 magnetization Broyden mixing: rms(total) = 0.42656E+01 rms(broyden)= 0.42630E+01 rms(prec ) = 0.44254E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -21234.28464760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23537994 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03030297 eigenvalues EBANDS = -2988.99961333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54861465 eV energy without entropy = -434.57891762 energy(sigma->0) = -434.55871564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4593661E+02 (-0.1494590E+02) number of electron 184.0000068 magnetization augmentation part 6.3870406 magnetization Broyden mixing: rms(total) = 0.20852E+01 rms(broyden)= 0.20844E+01 rms(prec ) = 0.21230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -21659.62401402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.50393318 PAW double counting = 10136.92030727 -9991.42253719 entropy T*S EENTRO = 0.04248043 eigenvalues EBANDS = -2537.89389073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.61200427 eV energy without entropy = -388.65448470 energy(sigma->0) = -388.62616442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3515267E+01 (-0.1236808E+01) number of electron 184.0000068 magnetization augmentation part 6.0987939 magnetization Broyden mixing: rms(total) = 0.10405E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10654E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 1.2911 1.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -21799.70092487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.68930238 PAW double counting = 15059.54369195 -14914.76404840 entropy T*S EENTRO = 0.04448819 eigenvalues EBANDS = -2401.77096338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.09673735 eV energy without entropy = -385.14122554 energy(sigma->0) = -385.11156674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1412876E+01 (-0.2480080E+00) number of electron 184.0000069 magnetization augmentation part 6.1915246 magnetization Broyden mixing: rms(total) = 0.42746E+00 rms(broyden)= 0.42740E+00 rms(prec ) = 0.44561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.2730 1.0763 1.0763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -21870.79949977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.69156224 PAW double counting = 17311.11843435 -17166.56029647 entropy T*S EENTRO = 0.01997516 eigenvalues EBANDS = -2333.01575368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68386138 eV energy without entropy = -383.70383654 energy(sigma->0) = -383.69051976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5607891E+00 (-0.6017703E-01) number of electron 184.0000070 magnetization augmentation part 6.1626272 magnetization Broyden mixing: rms(total) = 0.96526E-01 rms(broyden)= 0.96450E-01 rms(prec ) = 0.11551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4047 2.2797 1.0356 1.0356 1.2678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -21950.86720882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.83670598 PAW double counting = 18986.20498648 -18841.94607839 entropy T*S EENTRO = 0.03631786 eigenvalues EBANDS = -2256.24951213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12307224 eV energy without entropy = -383.15939010 energy(sigma->0) = -383.13517819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5305456E-01 (-0.1637656E-01) number of electron 184.0000069 magnetization augmentation part 6.1495508 magnetization Broyden mixing: rms(total) = 0.77427E-01 rms(broyden)= 0.77357E-01 rms(prec ) = 0.91768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 2.2686 1.2928 0.8699 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -21972.88344302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43141424 PAW double counting = 19055.38200036 -18911.07406289 entropy T*S EENTRO = 0.04069793 eigenvalues EBANDS = -2234.82834109 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07001768 eV energy without entropy = -383.11071562 energy(sigma->0) = -383.08358366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.9077623E-02 (-0.7288898E-02) number of electron 184.0000070 magnetization augmentation part 6.1495550 magnetization Broyden mixing: rms(total) = 0.70134E-01 rms(broyden)= 0.69976E-01 rms(prec ) = 0.84651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2328 2.1267 1.7406 1.0979 1.0979 0.7691 0.5646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -21981.20227878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57928724 PAW double counting = 19049.10784954 -18904.76048490 entropy T*S EENTRO = 0.04313712 eigenvalues EBANDS = -2226.69016707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06094006 eV energy without entropy = -383.10407718 energy(sigma->0) = -383.07531910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1927337E-01 (-0.4702748E-02) number of electron 184.0000069 magnetization augmentation part 6.1497636 magnetization Broyden mixing: rms(total) = 0.41617E-01 rms(broyden)= 0.41398E-01 rms(prec ) = 0.55311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3235 2.4133 2.4133 1.0941 1.0941 0.9408 0.9408 0.3683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -21993.96274879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80052980 PAW double counting = 19032.26918581 -18887.87291080 entropy T*S EENTRO = 0.04034517 eigenvalues EBANDS = -2214.17778467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04166669 eV energy without entropy = -383.08201186 energy(sigma->0) = -383.05511508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.8946120E-02 (-0.3654981E-02) number of electron 184.0000069 magnetization augmentation part 6.1485373 magnetization Broyden mixing: rms(total) = 0.42984E-01 rms(broyden)= 0.42830E-01 rms(prec ) = 0.51728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 2.4471 2.4471 1.1022 1.1022 0.9877 0.9877 0.3681 0.3274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22013.24236966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16442398 PAW double counting = 19028.83253484 -18884.38829985 entropy T*S EENTRO = 0.04189501 eigenvalues EBANDS = -2195.30262167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03272057 eV energy without entropy = -383.07461558 energy(sigma->0) = -383.04668557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1475607E-02 (-0.2350758E-02) number of electron 184.0000069 magnetization augmentation part 6.1462087 magnetization Broyden mixing: rms(total) = 0.17721E-01 rms(broyden)= 0.17580E-01 rms(prec ) = 0.27484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 3.1044 2.5185 1.0247 1.0247 1.0740 1.0740 0.9314 0.3588 0.3588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22017.46570242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23780136 PAW double counting = 19029.08279408 -18884.63699205 entropy T*S EENTRO = 0.04079481 eigenvalues EBANDS = -2191.15165752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03124496 eV energy without entropy = -383.07203977 energy(sigma->0) = -383.04484323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5521998E-02 (-0.6607338E-03) number of electron 184.0000069 magnetization augmentation part 6.1453612 magnetization Broyden mixing: rms(total) = 0.15358E-01 rms(broyden)= 0.15332E-01 rms(prec ) = 0.21433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3010 3.3292 2.5001 1.3199 1.3199 1.0624 1.0624 1.0006 0.7057 0.3551 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22029.56624377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39078662 PAW double counting = 19001.15376634 -18856.68406780 entropy T*S EENTRO = 0.03947169 eigenvalues EBANDS = -2179.23219684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03676696 eV energy without entropy = -383.07623865 energy(sigma->0) = -383.04992419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1198730E-01 (-0.5437853E-03) number of electron 184.0000069 magnetization augmentation part 6.1439581 magnetization Broyden mixing: rms(total) = 0.11162E-01 rms(broyden)= 0.11133E-01 rms(prec ) = 0.15278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 3.8567 2.4695 1.9192 1.0668 1.0668 1.2366 1.1244 0.8884 0.7541 0.3534 0.3534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22037.11310224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45298426 PAW double counting = 18990.30923632 -18845.84013225 entropy T*S EENTRO = 0.04006474 eigenvalues EBANDS = -2171.75952186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04875426 eV energy without entropy = -383.08881899 energy(sigma->0) = -383.06210917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1293505E-01 (-0.3060777E-03) number of electron 184.0000069 magnetization augmentation part 6.1439230 magnetization Broyden mixing: rms(total) = 0.55381E-02 rms(broyden)= 0.55303E-02 rms(prec ) = 0.80900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 4.9750 2.5928 2.4732 1.1191 1.1191 1.1235 1.1235 0.9934 0.7966 0.7966 0.3537 0.3537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22044.66209222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49997394 PAW double counting = 18981.19723330 -18836.72687605 entropy T*S EENTRO = 0.03976432 eigenvalues EBANDS = -2164.27140939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06168930 eV energy without entropy = -383.10145362 energy(sigma->0) = -383.07494408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8008546E-02 (-0.1159496E-03) number of electron 184.0000069 magnetization augmentation part 6.1439274 magnetization Broyden mixing: rms(total) = 0.54328E-02 rms(broyden)= 0.54305E-02 rms(prec ) = 0.66035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 5.3438 2.6179 2.4527 1.1637 1.1637 1.0895 1.0939 1.0939 0.9214 0.9214 0.6916 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22048.66444342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51866303 PAW double counting = 18978.79901978 -18834.32810220 entropy T*S EENTRO = 0.03981899 eigenvalues EBANDS = -2160.29637082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06969785 eV energy without entropy = -383.10951684 energy(sigma->0) = -383.08297085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.5243973E-02 (-0.3626614E-04) number of electron 184.0000069 magnetization augmentation part 6.1437236 magnetization Broyden mixing: rms(total) = 0.36409E-02 rms(broyden)= 0.36373E-02 rms(prec ) = 0.46212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5612 6.0135 2.8402 2.4596 1.5294 1.5294 1.0220 1.0220 1.1106 1.0415 1.0415 0.7700 0.7700 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22049.78469600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51810367 PAW double counting = 18981.43398663 -18836.96155818 entropy T*S EENTRO = 0.03970398 eigenvalues EBANDS = -2159.18219871 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07494182 eV energy without entropy = -383.11464580 energy(sigma->0) = -383.08817648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7478263E-02 (-0.4528488E-04) number of electron 184.0000069 magnetization augmentation part 6.1436881 magnetization Broyden mixing: rms(total) = 0.20912E-02 rms(broyden)= 0.20904E-02 rms(prec ) = 0.26638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5792 6.6811 3.0218 2.3296 1.8770 1.2937 1.2937 0.9895 0.9895 1.0415 1.0415 0.8452 0.8452 0.7323 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22050.99147221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51016179 PAW double counting = 18987.24234224 -18842.76816049 entropy T*S EENTRO = 0.03975713 eigenvalues EBANDS = -2157.97676534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08242009 eV energy without entropy = -383.12217722 energy(sigma->0) = -383.09567246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2325094E-02 (-0.8820767E-05) number of electron 184.0000069 magnetization augmentation part 6.1437520 magnetization Broyden mixing: rms(total) = 0.16200E-02 rms(broyden)= 0.16188E-02 rms(prec ) = 0.20446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6381 7.1853 3.2580 2.1967 2.1967 1.4619 1.4619 1.0210 1.0210 1.1345 1.1345 0.9001 0.9001 0.8975 0.7329 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.34236462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50631896 PAW double counting = 18987.21855648 -18842.74353698 entropy T*S EENTRO = 0.03977104 eigenvalues EBANDS = -2157.62520684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08474518 eV energy without entropy = -383.12451622 energy(sigma->0) = -383.09800219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2709611E-02 (-0.1537910E-04) number of electron 184.0000069 magnetization augmentation part 6.1437845 magnetization Broyden mixing: rms(total) = 0.11804E-02 rms(broyden)= 0.11791E-02 rms(prec ) = 0.14420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6577 7.5296 3.7700 2.3410 2.3410 1.3221 1.3221 0.9927 0.9927 1.2039 1.0731 1.0731 0.9653 0.9653 0.8544 0.7276 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.49108648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49958883 PAW double counting = 18986.92463325 -18842.44941288 entropy T*S EENTRO = 0.03975395 eigenvalues EBANDS = -2157.47264825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08745479 eV energy without entropy = -383.12720874 energy(sigma->0) = -383.10070611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1151125E-02 (-0.4769581E-05) number of electron 184.0000069 magnetization augmentation part 6.1436861 magnetization Broyden mixing: rms(total) = 0.62573E-03 rms(broyden)= 0.62439E-03 rms(prec ) = 0.80943E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7329 7.9932 4.3793 2.5267 2.5267 1.5090 1.5090 1.0639 1.0639 1.1952 1.1952 1.0425 1.0425 1.0293 0.8422 0.8422 0.7249 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.61063524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49867309 PAW double counting = 18987.97475005 -18843.49977486 entropy T*S EENTRO = 0.03975669 eigenvalues EBANDS = -2157.35309242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08860592 eV energy without entropy = -383.12836260 energy(sigma->0) = -383.10185814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.8539863E-03 (-0.5070770E-05) number of electron 184.0000069 magnetization augmentation part 6.1436627 magnetization Broyden mixing: rms(total) = 0.62850E-03 rms(broyden)= 0.62741E-03 rms(prec ) = 0.71721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7294 8.2257 4.7917 2.5422 2.5422 1.5718 1.5718 1.1373 1.1373 1.0000 1.0000 1.1563 1.0671 1.0671 0.8841 0.8841 0.8416 0.7310 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.63558297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49691259 PAW double counting = 18987.44208663 -18842.96709017 entropy T*S EENTRO = 0.03977481 eigenvalues EBANDS = -2157.32727758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08945990 eV energy without entropy = -383.12923471 energy(sigma->0) = -383.10271817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1976605E-03 (-0.5517981E-06) number of electron 184.0000069 magnetization augmentation part 6.1436500 magnetization Broyden mixing: rms(total) = 0.32350E-03 rms(broyden)= 0.32271E-03 rms(prec ) = 0.39967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7502 8.4688 4.9235 2.6374 2.6374 1.6238 1.6238 1.2495 1.2495 1.0327 1.0327 1.1831 1.1831 1.0366 1.0366 0.9287 0.8625 0.8625 0.7244 0.3536 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.64536475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49695990 PAW double counting = 18987.36644366 -18842.89158482 entropy T*S EENTRO = 0.03974608 eigenvalues EBANDS = -2157.31757443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08965756 eV energy without entropy = -383.12940365 energy(sigma->0) = -383.10290626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1908119E-03 (-0.9558464E-06) number of electron 184.0000069 magnetization augmentation part 6.1436408 magnetization Broyden mixing: rms(total) = 0.29809E-03 rms(broyden)= 0.29781E-03 rms(prec ) = 0.34306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7648 8.5753 5.3040 2.8968 2.5133 1.9476 1.9476 1.0973 1.0973 0.3536 0.3536 1.0371 1.0371 1.1825 1.1825 1.0588 1.0588 1.0477 0.8836 0.8836 0.8759 0.7261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.64561544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49671282 PAW double counting = 18986.81976042 -18842.34493427 entropy T*S EENTRO = 0.03974008 eigenvalues EBANDS = -2157.31722877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08984837 eV energy without entropy = -383.12958845 energy(sigma->0) = -383.10309507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9834371E-04 (-0.3051074E-06) number of electron 184.0000069 magnetization augmentation part 6.1436376 magnetization Broyden mixing: rms(total) = 0.20302E-03 rms(broyden)= 0.20295E-03 rms(prec ) = 0.23198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7858 8.7799 5.4684 3.2659 2.3803 2.3803 1.5808 1.5808 1.1274 1.1274 0.3536 0.3536 1.0381 1.0381 1.1481 1.1481 1.0611 1.0611 1.0423 0.8723 0.8723 0.8813 0.7257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.65122708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49693857 PAW double counting = 18986.76237891 -18842.28761562 entropy T*S EENTRO = 0.03974396 eigenvalues EBANDS = -2157.31188225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08994672 eV energy without entropy = -383.12969068 energy(sigma->0) = -383.10319471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.5272493E-04 (-0.2489229E-06) number of electron 184.0000069 magnetization augmentation part 6.1436439 magnetization Broyden mixing: rms(total) = 0.86969E-04 rms(broyden)= 0.86833E-04 rms(prec ) = 0.11100E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8109 8.7790 5.8220 3.4953 2.4366 2.4366 1.8733 1.8733 1.1236 1.1236 0.3536 0.3536 1.0487 1.0487 1.1605 1.1605 1.1167 1.1167 0.8924 0.8924 0.9410 0.9410 0.9358 0.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.65198510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49701125 PAW double counting = 18986.68367190 -18842.20890111 entropy T*S EENTRO = 0.03974159 eigenvalues EBANDS = -2157.31125476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08999944 eV energy without entropy = -383.12974103 energy(sigma->0) = -383.10324664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3090899E-04 (-0.1597193E-06) number of electron 184.0000069 magnetization augmentation part 6.1436410 magnetization Broyden mixing: rms(total) = 0.14251E-03 rms(broyden)= 0.14240E-03 rms(prec ) = 0.15293E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8169 8.8870 6.0868 3.9967 2.5732 2.5732 1.7629 1.7629 1.0872 1.0872 0.3536 0.3536 1.2313 1.2313 1.0438 1.0438 1.0882 1.0882 1.0776 0.9786 0.9786 0.8698 0.8698 0.7263 0.8548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.64759473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49702503 PAW double counting = 18986.80467786 -18842.32986585 entropy T*S EENTRO = 0.03974261 eigenvalues EBANDS = -2157.31573206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09003035 eV energy without entropy = -383.12977296 energy(sigma->0) = -383.10327789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1107840E-04 (-0.5424164E-07) number of electron 184.0000069 magnetization augmentation part 6.1436432 magnetization Broyden mixing: rms(total) = 0.11498E-03 rms(broyden)= 0.11497E-03 rms(prec ) = 0.12239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8271 8.9089 6.2975 4.1576 2.6189 2.6189 1.8333 1.5604 1.5604 1.1881 1.1881 1.3764 0.3536 0.3536 1.0400 1.0400 1.1090 1.1090 1.0759 1.0759 0.8863 0.8863 0.9745 0.7258 0.8702 0.8702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.64520769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49697204 PAW double counting = 18986.82042523 -18842.34561020 entropy T*S EENTRO = 0.03973992 eigenvalues EBANDS = -2157.31807751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09004143 eV energy without entropy = -383.12978135 energy(sigma->0) = -383.10328807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.7430124E-05 (-0.6822294E-07) number of electron 184.0000069 magnetization augmentation part 6.1436432 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15718.62001119 -Hartree energ DENC = -22051.64049532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49687678 PAW double counting = 18986.83055450 -18842.35575478 entropy T*S EENTRO = 0.03973612 eigenvalues EBANDS = -2157.32268295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09004886 eV energy without entropy = -383.12978498 energy(sigma->0) = -383.10329423 -------------------------------------------------------------------------------------------------------- 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 -57.6348 2 -57.5518 3 -57.8372 4 -57.7324 5 -57.4554 6 -58.0633 7 -93.1894 8 -93.4155 9 -93.3094 10 -93.0239 11 -92.9766 12 -93.2193 13 -93.6235 14 -93.3243 15 -93.0541 16 -93.2133 17 -79.4804 18 -79.9313 19 -80.4065 20 -80.1263 21 -79.5408 22 -79.9958 23 -80.5380 24 -80.3057 25 -72.1916 26 -72.3688 27 -72.5143 28 -72.1828 29 -72.6765 30 -72.4053 31 -41.7398 32 -41.6881 33 -43.5254 34 -41.3648 35 -41.3085 36 -41.3937 37 -41.7626 38 -41.8267 39 -41.7695 40 -44.7221 41 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----------------------------------------------------------------------------------- 10.86251 10.51291 6.35343 0.083303 0.122434 -0.025717 11.25217 8.32822 8.54959 -0.003907 -0.006741 0.001128 13.94505 10.30885 6.17225 0.013654 -0.063232 -0.082125 17.39090 7.14463 4.62108 0.050605 -0.047848 0.057696 15.53934 7.86097 6.96592 0.039732 0.015178 0.214214 15.07987 5.15278 4.00179 -0.005880 -0.013265 0.007529 10.30057 9.84648 8.02063 0.025880 0.043649 -0.006379 12.48626 11.42052 6.27106 -0.142774 0.236825 -0.040589 7.14393 9.51807 8.35876 0.044288 -0.000341 -0.013843 5.47523 7.85861 10.20881 -0.003252 0.014047 0.003546 7.02378 6.54430 7.87035 -0.000747 -0.001418 -0.006526 17.29616 7.77913 6.39041 -0.092063 -0.062719 0.189166 16.90677 5.36375 4.35562 0.022887 0.000860 -0.028159 19.22842 10.21038 6.88540 0.097561 0.052151 0.004499 18.96146 12.38928 8.94756 0.081537 0.034990 -0.034172 18.04974 12.90846 6.10591 -0.001771 0.004742 0.040800 10.40071 11.05162 9.14801 -0.001321 0.001870 0.018286 8.71606 9.40434 7.89976 -0.086467 -0.017091 0.017587 12.56287 12.25680 7.73319 -0.045508 0.121514 -0.194845 12.50341 12.42505 4.93859 -0.037500 0.103301 0.120019 18.17049 6.81636 7.40923 0.284909 -0.098675 -0.153469 17.91555 9.31474 6.45457 -0.078186 -0.208435 0.013832 17.36579 4.59135 5.76912 -0.003650 0.013213 0.006803 17.79801 4.62703 3.15665 0.007767 -0.009100 -0.006286 6.55593 7.94450 8.83059 -0.005035 -0.003128 -0.001719 7.06062 6.79027 6.16596 0.000140 -0.000938 -0.002159 4.04880 8.82450 10.10167 0.003409 -0.002872 -0.002077 18.76513 11.83256 7.28977 -0.031246 0.021829 -0.006899 18.38462 12.52035 4.46116 -0.049645 0.026597 0.062768 20.54579 12.78746 9.49430 0.065010 -0.012344 -0.003021 10.86406 9.70364 5.60284 0.013482 0.045093 -0.006110 10.11096 11.24821 6.02182 -0.164381 -0.014359 -0.021244 11.11366 11.69580 8.95236 -0.006881 -0.002923 0.007085 11.15184 7.50759 7.82310 0.000365 -0.003122 -0.002667 10.87208 7.96667 9.51735 0.000518 0.005918 -0.004985 12.32322 8.54712 8.67439 0.011240 -0.000237 -0.001196 14.93618 10.78591 6.18877 -0.061088 0.149113 -0.025921 13.89801 9.65298 5.28439 -0.077793 0.155820 0.085695 13.89985 9.67018 7.05993 -0.049388 -0.003095 0.015826 13.33705 12.82831 7.87040 -0.062845 -0.001116 0.030878 13.38643 12.54763 4.54799 -0.146140 0.053658 0.004497 6.97241 10.43271 9.52834 0.001487 -0.004001 -0.005600 6.38031 10.05111 7.19281 0.001919 -0.002043 -0.003064 5.08915 6.42506 10.33112 0.000421 -0.008896 0.005804 6.16671 8.34654 11.43681 0.002023 0.003077 -0.001497 8.40182 6.11137 8.24447 -0.002910 -0.000559 -0.002320 6.02960 5.47683 8.17584 -0.001680 -0.002519 0.000463 7.85311 7.27277 5.74816 -0.006172 -0.003033 0.003043 6.20597 7.00630 5.65741 0.001815 -0.000257 0.001655 4.04395 9.77704 10.45685 0.001432 -0.004519 -0.002785 3.36932 8.70615 9.35413 0.006581 -0.000602 0.007540 16.80347 7.78232 3.93777 0.010004 0.021455 0.069253 18.44665 7.24865 4.32553 0.099296 -0.019573 -0.108040 18.06175 5.87866 7.14227 0.113008 -0.056833 0.086569 15.03707 8.47068 6.22310 -0.124022 -0.024200 -0.103307 15.45069 8.38935 7.94044 0.043598 -0.314617 -0.296461 14.98387 6.91198 6.99838 0.276344 -0.117119 0.160883 14.80026 4.09014 3.93263 0.010014 0.005817 0.002274 14.80123 5.63483 3.05118 -0.003639 0.002367 -0.000170 14.46742 5.60894 4.79412 0.002903 0.000056 0.002448 17.44677 3.62470 5.73626 0.007863 -0.010017 0.002637 17.40151 4.54433 2.27640 -0.002958 -0.003427 -0.011566 19.89249 9.63866 8.09427 -0.009661 -0.010289 0.000959 20.18243 10.20620 5.73500 -0.029083 -0.011149 0.016569 18.13643 13.62995 9.04326 -0.013651 0.011658 -0.007852 18.47131 11.33031 9.86851 -0.019877 -0.044265 0.031033 16.55578 12.89204 6.21861 0.006250 -0.000369 -0.003607 18.55838 14.28651 6.37506 -0.007028 -0.020225 -0.006834 17.89252 11.75593 4.00911 -0.050173 -0.057587 -0.045150 19.32947 12.59525 4.09734 0.099334 0.009994 -0.035548 21.18785 12.04035 9.75865 -0.060322 0.077845 -0.029083 21.05596 13.56857 9.08295 -0.041937 -0.065973 0.040009 ----------------------------------------------------------------------------------- total drift: 0.020479 -0.029696 -0.018739 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0900488601 eV energy without entropy= -383.1297849839 energy(sigma->0) = -383.10329423 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.676 1.520 0.018 2.214 4 0.672 1.494 0.013 2.179 5 0.675 1.518 0.018 2.210 6 0.672 1.504 0.017 2.193 7 0.666 0.960 0.335 1.962 8 0.675 0.968 0.320 1.963 9 0.674 0.964 0.272 1.910 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.669 0.965 0.337 1.971 13 0.672 0.959 0.318 1.949 14 0.674 0.967 0.273 1.914 15 0.678 0.982 0.237 1.897 16 0.679 0.978 0.238 1.895 17 1.244 2.948 0.010 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.945 0.010 4.198 20 1.247 2.937 0.011 4.194 21 1.246 2.945 0.011 4.202 22 1.236 2.970 0.005 4.210 23 1.242 2.951 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.976 2.190 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.198 0.006 3.177 29 0.963 2.238 0.014 3.215 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.159 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 0.163 38 0.161 0.002 0.000 0.164 39 0.163 0.002 0.000 0.166 40 0.154 0.006 0.000 0.160 41 0.154 0.006 0.000 0.160 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 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 0.161 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 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.166 0.003 0.000 0.169 56 0.159 0.002 0.000 0.161 57 0.161 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 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 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.166 70 0.161 0.004 0.000 0.166 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.80 3.04 91.97 total amount of memory used by VASP MPI-rank0 1508447. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7969. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 304.095 User time (sec): 299.624 System time (sec): 4.471 Elapsed time (sec): 304.143 Maximum memory used (kb): 2838660. Average memory used (kb): N/A Minor page faults: 240622 Major page faults: 0 Voluntary context switches: 3297