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 2024.09.28 23:30:32 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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.286- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.477- 53 1.10 52 1.11 13 1.86 12 1.87 5 0.546 0.583 0.483- 55 1.06 56 1.11 57 1.13 12 1.82 6 0.589 0.777 0.477- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.275 0.489 0.293- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.473 0.369- 45 1.47 44 1.51 27 1.71 25 1.71 11 0.380 0.421 0.494- 47 1.49 46 1.49 26 1.71 25 1.76 12 0.600 0.576 0.431- 22 1.64 21 1.67 5 1.82 4 1.87 13 0.637 0.727 0.433- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.566 0.322 0.355- 65 1.49 66 1.50 30 1.72 28 1.77 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.74 28 1.75 17 0.287 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.364- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.281- 41 0.97 8 1.67 21 0.597 0.584 0.320- 54 0.99 12 1.67 22 0.620 0.502 0.454- 12 1.64 14 1.65 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.685 0.768 0.448- 62 0.97 13 1.67 25 0.401 0.475 0.411- 10 1.71 9 1.75 11 1.76 26 0.351 0.459 0.579- 49 1.02 48 1.02 11 1.71 27 0.473 0.553 0.371- 51 1.05 50 1.05 10 1.71 28 0.585 0.372 0.445- 14 1.73 16 1.75 15 1.77 29 0.596 0.387 0.637- 70 1.02 69 1.02 16 1.74 30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.72 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.359- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.352- 2 1.10 35 0.304 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.186- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.110 0.583 0.307- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.479 0.422 0.423- 10 1.51 45 0.458 0.456 0.273- 10 1.47 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.568- 26 1.02 49 0.367 0.489 0.623- 26 1.02 50 0.500 0.568 0.330- 27 1.05 51 0.480 0.576 0.432- 27 1.05 52 0.635 0.642 0.550- 4 1.11 53 0.674 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.99 55 0.543 0.573 0.552- 5 1.06 56 0.526 0.544 0.451- 5 1.11 57 0.529 0.632 0.468- 5 1.13 58 0.589 0.828 0.448- 6 1.10 59 0.592 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.493- 24 0.97 63 0.642 0.419 0.329- 14 1.49 64 0.669 0.403 0.481- 14 1.49 65 0.524 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.50 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.653- 29 1.02 70 0.623 0.358 0.651- 29 1.02 71 0.625 0.271 0.274- 30 1.02 72 0.610 0.222 0.359- 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) 0.220776060 0.525841540 0.335302680 0.272753240 0.395664590 0.286406950 0.142549920 0.454611360 0.236543190 0.639544990 0.640001130 0.477257090 0.546038450 0.583230100 0.483098690 0.589478060 0.777107760 0.477248950 0.274750990 0.488823070 0.293470660 0.174110110 0.534323250 0.254266110 0.366179680 0.537904120 0.369542230 0.453991100 0.472581690 0.368753070 0.380361650 0.421177250 0.494482550 0.600425710 0.576354410 0.430564970 0.637103260 0.726645490 0.432628880 0.630136890 0.423269980 0.425828900 0.565549050 0.321606640 0.355376670 0.559995160 0.367989460 0.549675590 0.287322580 0.521987130 0.195672760 0.314715710 0.509208730 0.364377790 0.198597710 0.560200430 0.159999450 0.138744660 0.595413240 0.281172460 0.597330340 0.584397910 0.319920940 0.619569530 0.501582110 0.453717360 0.632736540 0.715826120 0.322035000 0.684647660 0.767995940 0.448214130 0.401032570 0.475147080 0.411076120 0.351445990 0.458659510 0.579289350 0.473124500 0.552955710 0.370819710 0.584941750 0.371577190 0.444509250 0.595554550 0.386811780 0.637494160 0.600275200 0.259472190 0.318132870 0.209184280 0.497217420 0.393743240 0.228626630 0.576652590 0.359449770 0.261788310 0.542046560 0.164912260 0.267604180 0.372695070 0.352264990 0.304477950 0.376639720 0.259651990 0.245987220 0.378557760 0.241728860 0.116038590 0.460789070 0.186470470 0.127019300 0.436849720 0.298715820 0.164965120 0.414804980 0.212905200 0.180103790 0.583240150 0.116780250 0.110370540 0.583103270 0.307260770 0.382566660 0.558036890 0.279644470 0.365059700 0.596880750 0.430532350 0.479430470 0.421629050 0.422699730 0.457559360 0.456101580 0.273388580 0.349087610 0.371774430 0.453619180 0.420043780 0.386682830 0.533135480 0.319858720 0.475203580 0.568378340 0.367398270 0.489079290 0.623250830 0.499756880 0.568307360 0.330455600 0.479608280 0.576277310 0.432032880 0.635247790 0.641504510 0.550413800 0.673518970 0.621254970 0.464953750 0.609940740 0.626854170 0.298024190 0.543465410 0.572626170 0.552282750 0.525525620 0.544240190 0.450805720 0.528813160 0.632155450 0.468103770 0.588705950 0.827518590 0.447887930 0.591520150 0.782610760 0.550217970 0.557387640 0.752943040 0.462084610 0.640768610 0.753279900 0.284122190 0.685013140 0.803040700 0.492829370 0.641774240 0.418519520 0.329147400 0.669421410 0.403213030 0.480719560 0.523565290 0.290182150 0.388398750 0.557151500 0.365052080 0.275947840 0.523141800 0.417400060 0.557090100 0.543021620 0.298614490 0.562325470 0.602012500 0.435462920 0.652505120 0.622531650 0.357625700 0.650661720 0.624949270 0.270513580 0.274029690 0.609882130 0.221754710 0.359356820 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) 0.22077606 0.52584154 0.33530268 0.27275324 0.39566459 0.28640695 0.14254992 0.45461136 0.23654319 0.63954499 0.64000113 0.47725709 0.54603845 0.58323010 0.48309869 0.58947806 0.77710776 0.47724895 0.27475099 0.48882307 0.29347066 0.17411011 0.53432325 0.25426611 0.36617968 0.53790412 0.36954223 0.45399110 0.47258169 0.36875307 0.38036165 0.42117725 0.49448255 0.60042571 0.57635441 0.43056497 0.63710326 0.72664549 0.43262888 0.63013689 0.42326998 0.42582890 0.56554905 0.32160664 0.35537667 0.55999516 0.36798946 0.54967559 0.28732258 0.52198713 0.19567276 0.31471571 0.50920873 0.36437779 0.19859771 0.56020043 0.15999945 0.13874466 0.59541324 0.28117246 0.59733034 0.58439791 0.31992094 0.61956953 0.50158211 0.45371736 0.63273654 0.71582612 0.32203500 0.68464766 0.76799594 0.44821413 0.40103257 0.47514708 0.41107612 0.35144599 0.45865951 0.57928935 0.47312450 0.55295571 0.37081971 0.58494175 0.37157719 0.44450925 0.59555455 0.38681178 0.63749416 0.60027520 0.25947219 0.31813287 0.20918428 0.49721742 0.39374324 0.22862663 0.57665259 0.35944977 0.26178831 0.54204656 0.16491226 0.26760418 0.37269507 0.35226499 0.30447795 0.37663972 0.25965199 0.24598722 0.37855776 0.24172886 0.11603859 0.46078907 0.18647047 0.12701930 0.43684972 0.29871582 0.16496512 0.41480498 0.21290520 0.18010379 0.58324015 0.11678025 0.11037054 0.58310327 0.30726077 0.38256666 0.55803689 0.27964447 0.36505970 0.59688075 0.43053235 0.47943047 0.42162905 0.42269973 0.45755936 0.45610158 0.27338858 0.34908761 0.37177443 0.45361918 0.42004378 0.38668283 0.53313548 0.31985872 0.47520358 0.56837834 0.36739827 0.48907929 0.62325083 0.49975688 0.56830736 0.33045560 0.47960828 0.57627731 0.43203288 0.63524779 0.64150451 0.55041380 0.67351897 0.62125497 0.46495375 0.60994074 0.62685417 0.29802419 0.54346541 0.57262617 0.55228275 0.52552562 0.54424019 0.45080572 0.52881316 0.63215545 0.46810377 0.58870595 0.82751859 0.44788793 0.59152015 0.78261076 0.55021797 0.55738764 0.75294304 0.46208461 0.64076861 0.75327990 0.28412219 0.68501314 0.80304070 0.49282937 0.64177424 0.41851952 0.32914740 0.66942141 0.40321303 0.48071956 0.52356529 0.29018215 0.38839875 0.55715150 0.36505208 0.27594784 0.52314180 0.41740006 0.55709010 0.54302162 0.29861449 0.56232547 0.60201250 0.43546292 0.65250512 0.62253165 0.35762570 0.65066172 0.62494927 0.27051358 0.27402969 0.60988213 0.22175471 0.35935682 position of ions in cartesian coordinates (Angst): 6.62328180 10.51683080 5.02954020 8.18259720 7.91329180 4.29610425 4.27649760 9.09222720 3.54814785 19.18634970 12.80002260 7.15885635 16.38115350 11.66460200 7.24648035 17.68434180 15.54215520 7.15873425 8.24252970 9.77646140 4.40205990 5.22330330 10.68646500 3.81399165 10.98539040 10.75808240 5.54313345 13.61973300 9.45163380 5.53129605 11.41084950 8.42354500 7.41723825 18.01277130 11.52708820 6.45847455 19.11309780 14.53290980 6.48943320 18.90410670 8.46539960 6.38743350 16.96647150 6.43213280 5.33065005 16.79985480 7.35978920 8.24513385 8.61967740 10.43974260 2.93509140 9.44147130 10.18417460 5.46566685 5.95793130 11.20400860 2.39999175 4.16233980 11.90826480 4.21758690 17.91991020 11.68795820 4.79881410 18.58708590 10.03164220 6.80576040 18.98209620 14.31652240 4.83052500 20.53942980 15.35991880 6.72321195 12.03097710 9.50294160 6.16614180 10.54337970 9.17319020 8.68934025 14.19373500 11.05911420 5.56229565 17.54825250 7.43154380 6.66763875 17.86663650 7.73623560 9.56241240 18.00825600 5.18944380 4.77199305 6.27552840 9.94434840 5.90614860 6.85879890 11.53305180 5.39174655 7.85364930 10.84093120 2.47368390 8.02812540 7.45390140 5.28397485 9.13433850 7.53279440 3.89477985 7.37961660 7.57115520 3.62593290 3.48115770 9.21578140 2.79705705 3.81057900 8.73699440 4.48073730 4.94895360 8.29609960 3.19357800 5.40311370 11.66480300 1.75170375 3.31111620 11.66206540 4.60891155 11.47699980 11.16073780 4.19466705 10.95179100 11.93761500 6.45798525 14.38291410 8.43258100 6.34049595 13.72678080 9.12203160 4.10082870 10.47262830 7.43548860 6.80428770 12.60131340 7.73365660 7.99703220 9.59576160 9.50407160 8.52567510 11.02194810 9.78158580 9.34876245 14.99270640 11.36614720 4.95683400 14.38824840 11.52554620 6.48049320 19.05743370 12.83009020 8.25620700 20.20556910 12.42509940 6.97430625 18.29822220 12.53708340 4.47036285 16.30396230 11.45252340 8.28424125 15.76576860 10.88480380 6.76208580 15.86439480 12.64310900 7.02155655 17.66117850 16.55037180 6.71831895 17.74560450 15.65221520 8.25326955 16.72162920 15.05886080 6.93126915 19.22305830 15.06559800 4.26183285 20.55039420 16.06081400 7.39244055 19.25322720 8.37039040 4.93721100 20.08264230 8.06426060 7.21079340 15.70695870 5.80364300 5.82598125 16.71454500 7.30104160 4.13921760 15.69425400 8.34800120 8.35635150 16.29064860 5.97228980 8.43488205 18.06037500 8.70925840 9.78757680 18.67594950 7.15251400 9.75992580 18.74847810 5.41027160 4.11044535 18.29646390 4.43509420 5.39035230 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2386 Maximum index for augmentation-charges 1435 (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) : 0.1452631E+04 (-0.4425510E+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 = 15349.72092736 -Hartree energ DENC = -20863.50430277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71141047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04729996 eigenvalues EBANDS = -1104.09990189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.63078539 eV energy without entropy = 1452.67808535 energy(sigma->0) = 1452.64655204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1221934E+04 (-0.1146427E+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 = 15349.72092736 -Hartree energ DENC = -20863.50430277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71141047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06276331 eigenvalues EBANDS = -2326.14375045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.69700011 eV energy without entropy = 230.63423680 energy(sigma->0) = 230.67607901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5906182E+03 (-0.5872298E+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 = 15349.72092736 -Hartree energ DENC = -20863.50430277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71141047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03619940 eigenvalues EBANDS = -2916.73538335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.92119671 eV energy without entropy = -359.95739611 energy(sigma->0) = -359.93326317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7242928E+02 (-0.7213118E+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 = 15349.72092736 -Hartree energ DENC = -20863.50430277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71141047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04003217 eigenvalues EBANDS = -2989.16849899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.35047957 eV energy without entropy = -432.39051174 energy(sigma->0) = -432.36382363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1644062E+01 (-0.1641200E+01) number of electron 183.9999959 magnetization augmentation part 8.2693410 magnetization Broyden mixing: rms(total) = 0.42664E+01 rms(broyden)= 0.42639E+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 = 15349.72092736 -Hartree energ DENC = -20863.50430277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.71141047 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04031727 eigenvalues EBANDS = -2990.81284575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.99454123 eV energy without entropy = -434.03485850 energy(sigma->0) = -434.00798032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4569310E+02 (-0.1464626E+02) number of electron 183.9999969 magnetization augmentation part 6.3804410 magnetization Broyden mixing: rms(total) = 0.20815E+01 rms(broyden)= 0.20807E+01 rms(prec ) = 0.21199E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1553 1.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21290.86165338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.85087626 PAW double counting = 10157.87868300 -10012.38677185 entropy T*S EENTRO = 0.05251316 eigenvalues EBANDS = -2537.79772234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.30144219 eV energy without entropy = -388.35395535 energy(sigma->0) = -388.31894658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3461977E+01 (-0.1329499E+01) number of electron 183.9999970 magnetization augmentation part 6.0943221 magnetization Broyden mixing: rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01 rms(prec ) = 0.10669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 1.2898 1.2898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21434.77213902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.00766116 PAW double counting = 15106.37348661 -14961.61387551 entropy T*S EENTRO = 0.03545387 eigenvalues EBANDS = -2397.83268526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.83946520 eV energy without entropy = -384.87491907 energy(sigma->0) = -384.85128315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1424457E+01 (-0.2750101E+00) number of electron 183.9999968 magnetization augmentation part 6.1889377 magnetization Broyden mixing: rms(total) = 0.43337E+00 rms(broyden)= 0.43330E+00 rms(prec ) = 0.45208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 2.2589 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21509.41324305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.97198802 PAW double counting = 17370.91621961 -17226.37614962 entropy T*S EENTRO = 0.03240379 eigenvalues EBANDS = -2325.50885956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41500785 eV energy without entropy = -383.44741164 energy(sigma->0) = -383.42580911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5528608E+00 (-0.9920794E-01) number of electron 183.9999970 magnetization augmentation part 6.1598405 magnetization Broyden mixing: rms(total) = 0.13700E+00 rms(broyden)= 0.13683E+00 rms(prec ) = 0.15715E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 2.2774 1.1314 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21591.37411515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04480786 PAW double counting = 19060.52367725 -18916.28812663 entropy T*S EENTRO = 0.04223102 eigenvalues EBANDS = -2246.77325434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.86214703 eV energy without entropy = -382.90437805 energy(sigma->0) = -382.87622404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6423141E-01 (-0.1973344E-01) number of electron 183.9999968 magnetization augmentation part 6.1557825 magnetization Broyden mixing: rms(total) = 0.94529E-01 rms(broyden)= 0.94263E-01 rms(prec ) = 0.11145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 2.2647 1.3372 1.0256 1.0256 0.5305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21609.46415952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49308921 PAW double counting = 19126.33239181 -18982.06789258 entropy T*S EENTRO = 0.05370478 eigenvalues EBANDS = -2229.10768227 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79791562 eV energy without entropy = -382.85162040 energy(sigma->0) = -382.81581722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3972332E-01 (-0.7375670E-02) number of electron 183.9999969 magnetization augmentation part 6.1484117 magnetization Broyden mixing: rms(total) = 0.65453E-01 rms(broyden)= 0.65353E-01 rms(prec ) = 0.80662E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1815 2.2802 1.2821 1.0341 1.0341 0.9325 0.5258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21623.99200078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80975030 PAW double counting = 19151.61234843 -19007.30855556 entropy T*S EENTRO = 0.05135013 eigenvalues EBANDS = -2214.89371779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75819231 eV energy without entropy = -382.80954244 energy(sigma->0) = -382.77530902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1004637E-01 (-0.6431939E-02) number of electron 183.9999969 magnetization augmentation part 6.1461445 magnetization Broyden mixing: rms(total) = 0.53959E-01 rms(broyden)= 0.53872E-01 rms(prec ) = 0.69042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2083 2.1070 2.1070 1.1380 1.1380 0.8144 0.5770 0.5770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21633.40989082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97717355 PAW double counting = 19153.71958305 -19009.39130290 entropy T*S EENTRO = 0.04898138 eigenvalues EBANDS = -2205.65532316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74814594 eV energy without entropy = -382.79712732 energy(sigma->0) = -382.76447307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1878863E-01 (-0.2183131E-02) number of electron 183.9999969 magnetization augmentation part 6.1478385 magnetization Broyden mixing: rms(total) = 0.48269E-01 rms(broyden)= 0.48165E-01 rms(prec ) = 0.59057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 2.5229 2.5229 1.0984 1.0984 0.8350 0.8350 0.4984 0.4984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21651.82850550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25014986 PAW double counting = 19131.10017688 -18986.71405232 entropy T*S EENTRO = 0.05434936 eigenvalues EBANDS = -2187.55410854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72935731 eV energy without entropy = -382.78370667 energy(sigma->0) = -382.74747376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7668717E-02 (-0.1362125E-02) number of electron 183.9999970 magnetization augmentation part 6.1439366 magnetization Broyden mixing: rms(total) = 0.33765E-01 rms(broyden)= 0.33584E-01 rms(prec ) = 0.42560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 2.6908 2.6908 1.0873 1.0873 1.0212 0.7657 0.7657 0.4502 0.4502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21666.39210112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47669621 PAW double counting = 19111.06699331 -18966.65087473 entropy T*S EENTRO = 0.04920642 eigenvalues EBANDS = -2173.23424164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72168859 eV energy without entropy = -382.77089502 energy(sigma->0) = -382.73809073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1695741E-02 (-0.1128804E-02) number of electron 183.9999969 magnetization augmentation part 6.1423070 magnetization Broyden mixing: rms(total) = 0.20048E-01 rms(broyden)= 0.19958E-01 rms(prec ) = 0.26983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1853 2.9206 2.5933 1.1470 1.1470 0.9665 0.7417 0.7417 0.5684 0.5136 0.5136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21676.05004214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60801295 PAW double counting = 19104.00194144 -18959.57546566 entropy T*S EENTRO = 0.05096235 eigenvalues EBANDS = -2163.72142623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72338433 eV energy without entropy = -382.77434669 energy(sigma->0) = -382.74037179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7391799E-02 (-0.3909332E-03) number of electron 183.9999969 magnetization augmentation part 6.1423579 magnetization Broyden mixing: rms(total) = 0.22517E-01 rms(broyden)= 0.22457E-01 rms(prec ) = 0.27414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 3.5709 2.5116 1.3801 1.3801 1.0532 1.0532 0.7571 0.7571 0.5046 0.5046 0.4544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21683.10351599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66756698 PAW double counting = 19093.04942048 -18948.61724060 entropy T*S EENTRO = 0.05288240 eigenvalues EBANDS = -2156.74252236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.73077613 eV energy without entropy = -382.78365853 energy(sigma->0) = -382.74840360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9360345E-02 (-0.3913527E-03) number of electron 183.9999969 magnetization augmentation part 6.1408983 magnetization Broyden mixing: rms(total) = 0.19749E-01 rms(broyden)= 0.19652E-01 rms(prec ) = 0.23300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 3.9082 2.4854 1.5277 1.3743 1.0596 1.0596 0.7504 0.7504 0.8319 0.4658 0.4658 0.4664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21692.71339582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74567593 PAW double counting = 19075.26860146 -18930.82999147 entropy T*S EENTRO = 0.04998836 eigenvalues EBANDS = -2147.22364789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74013648 eV energy without entropy = -382.79012484 energy(sigma->0) = -382.75679926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5794943E-02 (-0.3749766E-03) number of electron 183.9999969 magnetization augmentation part 6.1412035 magnetization Broyden mixing: rms(total) = 0.14165E-01 rms(broyden)= 0.14101E-01 rms(prec ) = 0.16704E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 4.6656 2.4146 2.4146 1.0569 1.0569 1.0560 1.0560 0.7784 0.6622 0.6622 0.4643 0.4643 0.4417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21696.74344157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77123637 PAW double counting = 19072.27249484 -18927.83302231 entropy T*S EENTRO = 0.05158628 eigenvalues EBANDS = -2143.22741799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74593142 eV energy without entropy = -382.79751770 energy(sigma->0) = -382.76312685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8030261E-02 (-0.2355771E-03) number of electron 183.9999969 magnetization augmentation part 6.1413443 magnetization Broyden mixing: rms(total) = 0.67226E-02 rms(broyden)= 0.66874E-02 rms(prec ) = 0.81168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 5.2809 2.4650 2.4650 1.2787 1.1653 1.1653 0.9064 0.8221 0.8221 0.5936 0.5936 0.4585 0.4585 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21701.34407234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78855957 PAW double counting = 19070.69333287 -18926.25372230 entropy T*S EENTRO = 0.05165348 eigenvalues EBANDS = -2138.65234593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75396168 eV energy without entropy = -382.80561517 energy(sigma->0) = -382.77117951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5494025E-02 (-0.5525466E-04) number of electron 183.9999969 magnetization augmentation part 6.1416931 magnetization Broyden mixing: rms(total) = 0.64607E-02 rms(broyden)= 0.64592E-02 rms(prec ) = 0.75624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 5.8187 2.5336 2.5336 1.3926 1.2690 1.2690 0.9206 0.9206 0.7661 0.7661 0.6327 0.6327 0.4655 0.4655 0.4220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21703.14693488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78886534 PAW double counting = 19071.78093914 -18927.34004895 entropy T*S EENTRO = 0.05167341 eigenvalues EBANDS = -2136.85658272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.75945571 eV energy without entropy = -382.81112911 energy(sigma->0) = -382.77668018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6029504E-02 (-0.3337573E-04) number of electron 183.9999969 magnetization augmentation part 6.1413055 magnetization Broyden mixing: rms(total) = 0.28691E-02 rms(broyden)= 0.28620E-02 rms(prec ) = 0.36491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 6.8671 3.1582 2.3545 2.0804 1.2395 1.2395 0.9856 0.9856 0.8777 0.8777 0.7088 0.6283 0.6283 0.4642 0.4642 0.4260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21704.30456883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.78382626 PAW double counting = 19077.62976497 -18933.18864874 entropy T*S EENTRO = 0.05138734 eigenvalues EBANDS = -2135.69987917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.76548521 eV energy without entropy = -382.81687255 energy(sigma->0) = -382.78261432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5165820E-02 (-0.2922866E-04) number of electron 183.9999969 magnetization augmentation part 6.1409934 magnetization Broyden mixing: rms(total) = 0.28891E-02 rms(broyden)= 0.28734E-02 rms(prec ) = 0.33055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 7.2655 3.4636 2.3681 2.3681 1.1368 1.1368 1.0021 1.0021 1.0013 1.0013 0.7884 0.7884 0.6334 0.6334 0.4634 0.4634 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.17014024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77526707 PAW double counting = 19081.47485732 -18937.03346958 entropy T*S EENTRO = 0.05104981 eigenvalues EBANDS = -2134.83084835 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77065103 eV energy without entropy = -382.82170084 energy(sigma->0) = -382.78766763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2203921E-02 (-0.1057162E-04) number of electron 183.9999969 magnetization augmentation part 6.1410335 magnetization Broyden mixing: rms(total) = 0.10563E-02 rms(broyden)= 0.10538E-02 rms(prec ) = 0.13533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5654 7.4660 3.8985 2.3569 2.3569 1.4143 1.4143 0.9614 0.9614 1.0500 1.0500 1.0359 0.7970 0.7970 0.6321 0.6321 0.4636 0.4636 0.4264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.39327167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77124335 PAW double counting = 19082.32161321 -18937.87989934 entropy T*S EENTRO = 0.05119450 eigenvalues EBANDS = -2134.60636796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77285495 eV energy without entropy = -382.82404945 energy(sigma->0) = -382.78991979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1578469E-02 (-0.7461624E-05) number of electron 183.9999969 magnetization augmentation part 6.1410284 magnetization Broyden mixing: rms(total) = 0.10308E-02 rms(broyden)= 0.10304E-02 rms(prec ) = 0.11938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6166 7.7530 4.4087 2.5283 2.5283 2.0747 1.0386 1.0386 1.1491 1.1491 0.9964 0.9964 0.8428 0.8428 0.7515 0.6313 0.6313 0.4635 0.4635 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.49693857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76801524 PAW double counting = 19082.04119453 -18937.59974838 entropy T*S EENTRO = 0.05115267 eigenvalues EBANDS = -2134.50074188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77443342 eV energy without entropy = -382.82558609 energy(sigma->0) = -382.79148431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7476028E-03 (-0.2877853E-05) number of electron 183.9999969 magnetization augmentation part 6.1410712 magnetization Broyden mixing: rms(total) = 0.80944E-03 rms(broyden)= 0.80589E-03 rms(prec ) = 0.91691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6524 8.0847 4.9046 2.6653 2.6653 2.0218 1.2178 1.2178 1.1529 1.0639 1.0639 0.9528 0.9528 0.8640 0.8640 0.7407 0.6311 0.6311 0.4635 0.4635 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.55596564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76697614 PAW double counting = 19081.88934561 -18937.44783453 entropy T*S EENTRO = 0.05126319 eigenvalues EBANDS = -2134.44159875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77518102 eV energy without entropy = -382.82644422 energy(sigma->0) = -382.79226875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3328801E-03 (-0.1553599E-05) number of electron 183.9999969 magnetization augmentation part 6.1410162 magnetization Broyden mixing: rms(total) = 0.49528E-03 rms(broyden)= 0.49386E-03 rms(prec ) = 0.57525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6498 8.2567 5.2231 2.6919 2.6919 1.9278 1.2514 1.2514 1.0777 1.0777 1.2401 1.1038 0.8910 0.8910 0.8869 0.7835 0.7835 0.6317 0.6317 0.4635 0.4635 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.59347171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76688202 PAW double counting = 19081.78081072 -18937.33935044 entropy T*S EENTRO = 0.05120622 eigenvalues EBANDS = -2134.40422368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77551390 eV energy without entropy = -382.82672013 energy(sigma->0) = -382.79258265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1210481E-03 (-0.4623445E-06) number of electron 183.9999969 magnetization augmentation part 6.1410017 magnetization Broyden mixing: rms(total) = 0.40677E-03 rms(broyden)= 0.40625E-03 rms(prec ) = 0.45751E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6660 8.3852 5.4342 2.9325 2.5597 1.8749 1.8749 1.1773 1.1773 1.1736 1.1736 1.0149 1.0149 0.9109 0.9109 0.8288 0.8288 0.7622 0.6316 0.6316 0.4635 0.4635 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.61680542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76695451 PAW double counting = 19081.66195296 -18937.22058760 entropy T*S EENTRO = 0.05123502 eigenvalues EBANDS = -2134.38101737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77563495 eV energy without entropy = -382.82686997 energy(sigma->0) = -382.79271329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.9804725E-04 (-0.2838571E-06) number of electron 183.9999969 magnetization augmentation part 6.1409909 magnetization Broyden mixing: rms(total) = 0.18765E-03 rms(broyden)= 0.18674E-03 rms(prec ) = 0.22432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6962 8.5019 5.6963 3.1096 2.5363 2.1105 2.1105 1.2781 1.2781 1.1943 1.1943 0.9714 0.9714 1.0456 1.0456 0.8812 0.8812 0.7951 0.7951 0.6316 0.6316 0.4635 0.4635 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.63944971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76712138 PAW double counting = 19081.35613935 -18936.91481805 entropy T*S EENTRO = 0.05121060 eigenvalues EBANDS = -2134.35856954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77573300 eV energy without entropy = -382.82694360 energy(sigma->0) = -382.79280320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7007003E-04 (-0.2974176E-06) number of electron 183.9999969 magnetization augmentation part 6.1410128 magnetization Broyden mixing: rms(total) = 0.19290E-03 rms(broyden)= 0.19260E-03 rms(prec ) = 0.21515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7082 8.5687 5.9246 3.4505 2.4545 2.2762 2.2762 1.3078 1.3078 1.1767 1.1767 1.0823 1.0823 0.9828 0.9828 0.9833 0.9833 0.6316 0.6316 0.7984 0.7984 0.7676 0.4635 0.4635 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.65407165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76704364 PAW double counting = 19081.16748444 -18936.72613287 entropy T*S EENTRO = 0.05120722 eigenvalues EBANDS = -2134.34396681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77580307 eV energy without entropy = -382.82701029 energy(sigma->0) = -382.79287214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2829094E-04 (-0.9785141E-07) number of electron 183.9999969 magnetization augmentation part 6.1410098 magnetization Broyden mixing: rms(total) = 0.15392E-03 rms(broyden)= 0.15381E-03 rms(prec ) = 0.17428E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7447 8.6220 6.2527 3.8819 2.5473 2.5473 1.9166 1.5394 1.5394 1.3143 1.3143 1.1986 1.1986 0.9830 0.9830 0.9521 0.9521 0.6316 0.6316 0.9100 0.7934 0.7934 0.7613 0.4635 0.4635 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.66293816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76720507 PAW double counting = 19081.18942224 -18936.74807741 entropy T*S EENTRO = 0.05121785 eigenvalues EBANDS = -2134.33529390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77583136 eV energy without entropy = -382.82704921 energy(sigma->0) = -382.79290398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2119640E-04 (-0.1382684E-06) number of electron 183.9999969 magnetization augmentation part 6.1410026 magnetization Broyden mixing: rms(total) = 0.12157E-03 rms(broyden)= 0.12125E-03 rms(prec ) = 0.12915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7401 8.7014 6.4851 4.0582 2.5985 2.5985 1.9980 1.9980 1.2924 1.2924 1.0919 1.0919 1.1686 1.1686 0.9197 0.9197 1.0258 1.0258 0.6316 0.6316 0.8113 0.8113 0.7844 0.7844 0.4635 0.4635 0.4265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.66574059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76719787 PAW double counting = 19081.27273341 -18936.83137371 entropy T*S EENTRO = 0.05121724 eigenvalues EBANDS = -2134.33251972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77585256 eV energy without entropy = -382.82706980 energy(sigma->0) = -382.79292497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6183036E-05 (-0.3894505E-07) number of electron 183.9999969 magnetization augmentation part 6.1410026 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.72092736 -Hartree energ DENC = -21705.66655330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76708437 PAW double counting = 19081.23474032 -18936.79335736 entropy T*S EENTRO = 0.05121066 eigenvalues EBANDS = -2134.33161639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77585874 eV energy without entropy = -382.82706940 energy(sigma->0) = -382.79292896 -------------------------------------------------------------------------------------------------------- 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 -57.5671 2 -57.4099 3 -57.9524 4 -57.6160 5 -57.5789 6 -58.0346 7 -93.0535 8 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-.197E+01 0.538E+01 -.432E+01 -.712E-04 0.209E-03 -.120E-03 ----------------------------------------------------------------------------------------------- 0.366E+02 -.598E+02 -.306E+02 -.192E-12 0.242E-12 -.256E-12 -.366E+02 0.598E+02 0.306E+02 0.190E-02 -.358E-02 0.119E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.62328 10.51683 5.02954 0.025259 -0.012697 -0.018466 8.18260 7.91329 4.29610 0.013665 -0.010354 0.011569 4.27650 9.09223 3.54815 0.006444 -0.004006 -0.008032 19.18635 12.80002 7.15886 0.205333 0.136937 0.062624 16.38115 11.66460 7.24648 -1.034772 0.600545 -0.966368 17.68434 15.54216 7.15873 -0.006056 -0.021492 0.015004 8.24253 9.77646 4.40206 -0.017023 0.020675 -0.008009 5.22330 10.68646 3.81399 -0.003781 -0.005331 -0.001878 10.98539 10.75808 5.54313 0.047941 0.121680 -0.076739 13.61973 9.45163 5.53130 0.276693 -0.453120 -0.068006 11.41085 8.42354 7.41724 0.168161 -0.167133 -0.216579 18.01277 11.52709 6.45847 0.815369 0.158880 -0.402714 19.11310 14.53291 6.48943 -0.033650 -0.035743 -0.055463 18.90411 8.46540 6.38743 0.095751 0.221416 0.102603 16.96647 6.43213 5.33065 -0.173460 0.352891 0.123262 16.79985 7.35979 8.24513 0.243568 0.046108 0.482136 8.61968 10.43974 2.93509 0.001007 -0.023179 0.005795 9.44147 10.18417 5.46567 -0.051014 -0.026339 0.009822 5.95793 11.20401 2.39999 0.017324 0.001042 0.014672 4.16234 11.90826 4.21759 0.012895 0.000548 0.000080 17.91991 11.68796 4.79881 -0.067232 0.130363 0.327594 18.58709 10.03164 6.80576 0.118283 -0.316638 -0.033182 18.98210 14.31652 4.83052 0.023443 0.019012 0.017811 20.53943 15.35992 6.72321 0.041553 0.037655 0.005418 12.03098 9.50294 6.16614 -0.691145 -0.171380 0.293245 10.54338 9.17319 8.68934 -0.116319 0.108132 0.139959 14.19373 11.05911 5.56230 0.953252 1.589398 0.157686 17.54825 7.43154 6.66764 -0.082532 -0.209471 -0.358189 17.86664 7.73624 9.56241 -0.200285 -0.064874 -0.215954 18.00826 5.18944 4.77199 0.155112 -0.176627 -0.068256 6.27553 9.94435 5.90615 -0.007482 -0.004692 0.009893 6.85880 11.53305 5.39175 0.005094 0.013029 0.001497 7.85365 10.84093 2.47368 -0.006080 0.003724 -0.006814 8.02813 7.45390 5.28397 -0.003137 -0.005022 -0.000551 9.13434 7.53279 3.89478 -0.004093 -0.004055 0.002418 7.37962 7.57116 3.62593 -0.007359 0.001782 -0.004500 3.48116 9.21578 2.79706 -0.000203 0.003757 0.000682 3.81058 8.73699 4.48074 -0.003306 0.003584 0.002529 4.94895 8.29610 3.19358 -0.008481 0.002468 0.003068 5.40311 11.66480 1.75170 -0.017826 0.012967 -0.014743 3.31112 11.66207 4.60891 -0.015409 -0.012715 0.009906 11.47700 11.16074 4.19467 -0.033599 -0.015341 0.018583 10.95179 11.93761 6.45799 0.004627 -0.025629 0.004362 14.38291 8.43258 6.34050 -0.074394 0.148354 -0.128016 13.72678 9.12203 4.10083 -0.069094 -0.281014 -0.372561 10.47263 7.43549 6.80429 0.018943 0.038490 0.020645 12.60131 7.73366 7.99703 -0.040578 0.034469 -0.015388 9.59576 9.50407 8.52568 -0.020868 -0.002336 -0.006602 11.02195 9.78159 9.34876 0.011178 0.011936 0.025898 14.99271 11.36615 4.95683 -0.934779 -0.483452 0.245983 14.38825 11.52555 6.48049 -0.949626 -0.487789 -1.083929 19.05743 12.83009 8.25621 0.009585 -0.010625 -0.057600 20.20557 12.42510 6.97431 0.135222 0.034730 -0.001725 18.29822 12.53708 4.47036 -0.105076 -0.157186 0.089530 16.30396 11.45252 8.28424 0.261936 -0.032474 1.353415 15.76577 10.88480 6.76209 0.615685 0.013372 0.313680 15.86439 12.64311 7.02156 0.513974 -0.588813 0.273129 17.66118 16.55037 6.71832 0.001947 0.013077 -0.007445 17.74560 15.65222 8.25327 -0.000720 0.003812 -0.009442 16.72163 15.05886 6.93127 0.015364 0.010576 0.001953 19.22306 15.06560 4.26183 -0.007455 -0.020941 0.009116 20.55039 16.06081 7.39244 0.002648 0.004964 -0.002375 19.25323 8.37039 4.93721 -0.014174 -0.007035 -0.005241 20.08264 8.06426 7.21079 -0.010464 0.013518 -0.015684 15.70696 5.80364 5.82598 0.034347 -0.004012 0.002186 16.71455 7.30104 4.13922 0.024910 -0.053847 0.076371 15.69425 8.34800 8.35635 -0.047399 0.039670 0.035870 16.29065 5.97229 8.43488 -0.020223 -0.023102 -0.019614 18.06038 8.70926 9.78758 0.007835 -0.029525 -0.005446 18.67595 7.15251 9.75993 0.005576 0.017185 -0.000152 18.74848 5.41027 4.11045 -0.004647 0.008477 -0.017299 18.29646 4.43509 5.39035 -0.006186 -0.031232 0.002967 ----------------------------------------------------------------------------------- total drift: 0.039660 -0.039594 0.008239 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.7758587400 eV energy without entropy= -382.8270694015 energy(sigma->0) = -382.79292896 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.499 0.013 2.185 5 0.679 1.533 0.018 2.230 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.678 0.961 0.267 1.906 10 0.683 1.011 0.255 1.949 11 0.679 0.982 0.237 1.898 12 0.668 0.977 0.346 1.991 13 0.672 0.959 0.318 1.949 14 0.674 0.965 0.273 1.912 15 0.679 0.980 0.236 1.894 16 0.680 0.980 0.236 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.940 0.010 4.194 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.974 2.205 0.006 3.185 26 0.963 2.241 0.014 3.218 27 0.975 2.208 0.014 3.196 28 0.974 2.199 0.006 3.179 29 0.961 2.233 0.014 3.209 30 0.964 2.239 0.014 3.217 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.154 0.001 0.000 0.155 46 0.152 0.001 0.000 0.152 47 0.151 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 0.153 0.004 0.000 0.157 51 0.154 0.004 0.000 0.158 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.169 0.003 0.000 0.171 56 0.160 0.003 0.000 0.163 57 0.157 0.002 0.000 0.159 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 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 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.153 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.83 3.06 92.01 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 701.906 User time (sec): 623.932 System time (sec): 77.974 Elapsed time (sec): 701.991 Maximum memory used (kb): 1307356. Average memory used (kb): N/A Minor page faults: 370617 Major page faults: 0 Voluntary context switches: 12710