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 03:37:30 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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.270- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.581 0.497- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.178- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73 27 0.466 0.555 0.358- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.378 0.243- 2 1.10 36 0.236 0.381 0.225- 2 1.10 37 0.106 0.463 0.170- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.418- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.569- 5 1.10 56 0.532 0.543 0.465- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.695 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.533 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.612 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210353010 0.527761400 0.318274630 0.262276380 0.397534630 0.269533620 0.132091590 0.456530920 0.219605040 0.650075330 0.638208320 0.494326620 0.553888700 0.580512820 0.496827070 0.599927630 0.775228080 0.494171390 0.264237230 0.490705750 0.276446200 0.163652610 0.536223070 0.237306360 0.355655620 0.540029710 0.352592530 0.444590100 0.475313390 0.352761920 0.370043950 0.422803680 0.477077210 0.610695860 0.574359970 0.446826640 0.647536810 0.724804900 0.449432630 0.640735530 0.421609970 0.442950110 0.575806210 0.320274030 0.372430500 0.570685910 0.366093570 0.567540940 0.276784300 0.523598060 0.178496100 0.304181860 0.511105110 0.347384390 0.188120380 0.562095230 0.143012950 0.128308870 0.597289390 0.264407570 0.607799110 0.582642030 0.337112730 0.630265590 0.499550910 0.470780590 0.643361630 0.713898820 0.338956200 0.695109160 0.766218340 0.465133760 0.390332740 0.477009500 0.394263980 0.340900870 0.460631030 0.562441060 0.465928950 0.555487100 0.357912110 0.595354950 0.369483260 0.460934970 0.605888300 0.384859040 0.654389200 0.610809090 0.257533180 0.335052590 0.198716840 0.499155000 0.376728890 0.218204700 0.578604560 0.342405060 0.251311180 0.543982960 0.147857980 0.257106790 0.374507440 0.335346630 0.293997900 0.378496550 0.242767580 0.235503750 0.380502320 0.224793650 0.105583460 0.462770990 0.169540650 0.116540670 0.438829460 0.281788730 0.154471010 0.416692450 0.195986190 0.169600500 0.585215240 0.099832280 0.099900810 0.584902050 0.290396610 0.372111160 0.559989290 0.262757420 0.354579910 0.598869710 0.413709690 0.468905010 0.423313680 0.405727080 0.446900600 0.457696450 0.256072240 0.338614820 0.373683170 0.436691840 0.409573820 0.388591870 0.516193150 0.309300000 0.477110280 0.551401560 0.356909610 0.491077840 0.606391420 0.489623890 0.569796610 0.313171890 0.471544060 0.577477580 0.418055200 0.645791090 0.639605210 0.567384860 0.684130180 0.619477290 0.481893410 0.620338070 0.624777420 0.315001290 0.553806450 0.570798250 0.568932390 0.532444780 0.542919340 0.464897500 0.539098880 0.630217310 0.485088970 0.599176570 0.825641930 0.464791130 0.601988550 0.780742930 0.567118990 0.567843300 0.751091420 0.479039480 0.651256430 0.751354090 0.301008580 0.695478210 0.801174600 0.509806610 0.652237200 0.416611030 0.346176000 0.679918190 0.401257330 0.497728050 0.534034940 0.288261590 0.405254440 0.567620890 0.363083690 0.292836130 0.533449860 0.415438490 0.573818390 0.553533800 0.296614600 0.579138500 0.612473520 0.433479330 0.669288030 0.632933610 0.355824080 0.667569410 0.635409480 0.268580150 0.290788800 0.620315070 0.219692170 0.376249830 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) 0.21035301 0.52776140 0.31827463 0.26227638 0.39753463 0.26953362 0.13209159 0.45653092 0.21960504 0.65007533 0.63820832 0.49432662 0.55388870 0.58051282 0.49682707 0.59992763 0.77522808 0.49417139 0.26423723 0.49070575 0.27644620 0.16365261 0.53622307 0.23730636 0.35565562 0.54002971 0.35259253 0.44459010 0.47531339 0.35276192 0.37004395 0.42280368 0.47707721 0.61069586 0.57435997 0.44682664 0.64753681 0.72480490 0.44943263 0.64073553 0.42160997 0.44295011 0.57580621 0.32027403 0.37243050 0.57068591 0.36609357 0.56754094 0.27678430 0.52359806 0.17849610 0.30418186 0.51110511 0.34738439 0.18812038 0.56209523 0.14301295 0.12830887 0.59728939 0.26440757 0.60779911 0.58264203 0.33711273 0.63026559 0.49955091 0.47078059 0.64336163 0.71389882 0.33895620 0.69510916 0.76621834 0.46513376 0.39033274 0.47700950 0.39426398 0.34090087 0.46063103 0.56244106 0.46592895 0.55548710 0.35791211 0.59535495 0.36948326 0.46093497 0.60588830 0.38485904 0.65438920 0.61080909 0.25753318 0.33505259 0.19871684 0.49915500 0.37672889 0.21820470 0.57860456 0.34240506 0.25131118 0.54398296 0.14785798 0.25710679 0.37450744 0.33534663 0.29399790 0.37849655 0.24276758 0.23550375 0.38050232 0.22479365 0.10558346 0.46277099 0.16954065 0.11654067 0.43882946 0.28178873 0.15447101 0.41669245 0.19598619 0.16960050 0.58521524 0.09983228 0.09990081 0.58490205 0.29039661 0.37211116 0.55998929 0.26275742 0.35457991 0.59886971 0.41370969 0.46890501 0.42331368 0.40572708 0.44690060 0.45769645 0.25607224 0.33861482 0.37368317 0.43669184 0.40957382 0.38859187 0.51619315 0.30930000 0.47711028 0.55140156 0.35690961 0.49107784 0.60639142 0.48962389 0.56979661 0.31317189 0.47154406 0.57747758 0.41805520 0.64579109 0.63960521 0.56738486 0.68413018 0.61947729 0.48189341 0.62033807 0.62477742 0.31500129 0.55380645 0.57079825 0.56893239 0.53244478 0.54291934 0.46489750 0.53909888 0.63021731 0.48508897 0.59917657 0.82564193 0.46479113 0.60198855 0.78074293 0.56711899 0.56784330 0.75109142 0.47903948 0.65125643 0.75135409 0.30100858 0.69547821 0.80117460 0.50980661 0.65223720 0.41661103 0.34617600 0.67991819 0.40125733 0.49772805 0.53403494 0.28826159 0.40525444 0.56762089 0.36308369 0.29283613 0.53344986 0.41543849 0.57381839 0.55353380 0.29661460 0.57913850 0.61247352 0.43347933 0.66928803 0.63293361 0.35582408 0.66756941 0.63540948 0.26858015 0.29078880 0.62031507 0.21969217 0.37624983 position of ions in cartesian coordinates (Angst): 6.31059030 10.55522800 4.77411945 7.86829140 7.95069260 4.04300430 3.96274770 9.13061840 3.29407560 19.50225990 12.76416640 7.41489930 16.61666100 11.61025640 7.45240605 17.99782890 15.50456160 7.41257085 7.92711690 9.81411500 4.14669300 4.90957830 10.72446140 3.55959540 10.66966860 10.80059420 5.28888795 13.33770300 9.50626780 5.29142880 11.10131850 8.45607360 7.15615815 18.32087580 11.48719940 6.70239960 19.42610430 14.49609800 6.74148945 19.22206590 8.43219940 6.64425165 17.27418630 6.40548060 5.58645750 17.12057730 7.32187140 8.51311410 8.30352900 10.47196120 2.67744150 9.12545580 10.22210220 5.21076585 5.64361140 11.24190460 2.14519425 3.84926610 11.94578780 3.96611355 18.23397330 11.65284060 5.05669095 18.90796770 9.99101820 7.06170885 19.30084890 14.27797640 5.08434300 20.85327480 15.32436680 6.97700640 11.70998220 9.54019000 5.91395970 10.22702610 9.21262060 8.43661590 13.97786850 11.10974200 5.36868165 17.86064850 7.38966520 6.91402455 18.17664900 7.69718080 9.81583800 18.32427270 5.15066360 5.02578885 5.96150520 9.98310000 5.65093335 6.54614100 11.57209120 5.13607590 7.53933540 10.87965920 2.21786970 7.71320370 7.49014880 5.03019945 8.81993700 7.56993100 3.64151370 7.06511250 7.61004640 3.37190475 3.16750380 9.25541980 2.54310975 3.49622010 8.77658920 4.22683095 4.63413030 8.33384900 2.93979285 5.08801500 11.70430480 1.49748420 2.99702430 11.69804100 4.35594915 11.16333480 11.19978580 3.94136130 10.63739730 11.97739420 6.20564535 14.06715030 8.46627360 6.08590620 13.40701800 9.15392900 3.84108360 10.15844460 7.47366340 6.55037760 12.28721460 7.77183740 7.74289725 9.27900000 9.54220560 8.27102340 10.70728830 9.82155680 9.09587130 14.68871670 11.39593220 4.69757835 14.14632180 11.54955160 6.27082800 19.37373270 12.79210420 8.51077290 20.52390540 12.38954580 7.22840115 18.61014210 12.49554840 4.72501935 16.61419350 11.41596500 8.53398585 15.97334340 10.85838680 6.97346250 16.17296640 12.60434620 7.27633455 17.97529710 16.51283860 6.97186695 18.05965650 15.61485860 8.50678485 17.03529900 15.02182840 7.18559220 19.53769290 15.02708180 4.51512870 20.86434630 16.02349200 7.64709915 19.56711600 8.33222060 5.19264000 20.39754570 8.02514660 7.46592075 16.02104820 5.76523180 6.07881660 17.02862670 7.26167380 4.39254195 16.00349580 8.30876980 8.60727585 16.60601400 5.93229200 8.68707750 18.37420560 8.66958660 10.03932045 18.98800830 7.11648160 10.01354115 19.06228440 5.37160300 4.36183200 18.60945210 4.39384340 5.64374745 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2383 Maximum index for augmentation-charges 1428 (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) : 0.1449460E+04 (-0.4420115E+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 = 14402.53016368 -Hartree energ DENC = -19920.37981312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93905330 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01002158 eigenvalues EBANDS = -1102.48907059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.46030704 eV energy without entropy = 1449.45028546 energy(sigma->0) = 1449.45696651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224267E+04 (-0.1149477E+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 = 14402.53016368 -Hartree energ DENC = -19920.37981312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93905330 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05500763 eigenvalues EBANDS = -2326.80070776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.19365591 eV energy without entropy = 225.13864829 energy(sigma->0) = 225.17532004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5876161E+03 (-0.5843126E+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 = 14402.53016368 -Hartree energ DENC = -19920.37981312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93905330 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02190944 eigenvalues EBANDS = -2914.38373811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.42247262 eV energy without entropy = -362.44438206 energy(sigma->0) = -362.42977577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7089195E+02 (-0.7063158E+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 = 14402.53016368 -Hartree energ DENC = -19920.37981312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93905330 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924385 eigenvalues EBANDS = -2985.29301903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.31441913 eV energy without entropy = -433.35366298 energy(sigma->0) = -433.32750041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1586915E+01 (-0.1584482E+01) number of electron 184.0000080 magnetization augmentation part 8.2841344 magnetization Broyden mixing: rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01 rms(prec ) = 0.44203E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -19920.37981312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.93905330 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949289 eigenvalues EBANDS = -2986.88018267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.90133373 eV energy without entropy = -434.94082662 energy(sigma->0) = -434.91449803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587537E+02 (-0.1476045E+02) number of electron 184.0000066 magnetization augmentation part 6.3912629 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20348.73957213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.21858464 PAW double counting = 10123.61076937 -9978.11801559 entropy T*S EENTRO = 0.04860953 eigenvalues EBANDS = -2532.81821141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.02596632 eV energy without entropy = -389.07457585 energy(sigma->0) = -389.04216950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3449465E+01 (-0.1353678E+01) number of electron 184.0000064 magnetization augmentation part 6.0993161 magnetization Broyden mixing: rms(total) = 0.10400E+01 rms(broyden)= 0.10397E+01 rms(prec ) = 0.10652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2869 1.2869 1.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20491.71078630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41478097 PAW double counting = 15020.35207377 -14875.58144322 entropy T*S EENTRO = 0.02867531 eigenvalues EBANDS = -2393.85167122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57650142 eV energy without entropy = -385.60517673 energy(sigma->0) = -385.58605986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459526E+01 (-0.2299339E+00) number of electron 184.0000065 magnetization augmentation part 6.1955683 magnetization Broyden mixing: rms(total) = 0.43592E+00 rms(broyden)= 0.43585E+00 rms(prec ) = 0.45523E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 2.2678 1.0729 1.0729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20565.04064952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38038255 PAW double counting = 17232.95782817 -17088.39703739 entropy T*S EENTRO = 0.03445111 eigenvalues EBANDS = -2322.82381964 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11697545 eV energy without entropy = -384.15142655 energy(sigma->0) = -384.12845915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5425038E+00 (-0.1634899E+00) number of electron 184.0000064 magnetization augmentation part 6.1684599 magnetization Broyden mixing: rms(total) = 0.12947E+00 rms(broyden)= 0.12933E+00 rms(prec ) = 0.14772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 2.2895 1.1071 0.9376 0.9376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20647.49050226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.54652882 PAW double counting = 18921.58370727 -18777.33000968 entropy T*S EENTRO = 0.01768707 eigenvalues EBANDS = -2243.67375215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57447165 eV energy without entropy = -383.59215872 energy(sigma->0) = -383.58036734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7992493E-01 (-0.1625452E-01) number of electron 184.0000064 magnetization augmentation part 6.1591312 magnetization Broyden mixing: rms(total) = 0.91459E-01 rms(broyden)= 0.91416E-01 rms(prec ) = 0.10821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 2.2808 1.1989 0.9653 1.0019 1.0019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20665.03206706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00648446 PAW double counting = 18990.19062785 -18845.90815053 entropy T*S EENTRO = 0.03589498 eigenvalues EBANDS = -2226.55920570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49454672 eV energy without entropy = -383.53044171 energy(sigma->0) = -383.50651172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3259975E-01 (-0.1006340E-01) number of electron 184.0000064 magnetization augmentation part 6.1582002 magnetization Broyden mixing: rms(total) = 0.78790E-01 rms(broyden)= 0.78616E-01 rms(prec ) = 0.93654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2233 2.2312 1.4840 1.0282 1.0282 0.7841 0.7841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20680.02149265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28745952 PAW double counting = 19002.63019457 -18858.29717643 entropy T*S EENTRO = 0.04502376 eigenvalues EBANDS = -2211.87782502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46194698 eV energy without entropy = -383.50697073 energy(sigma->0) = -383.47695490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1313863E-01 (-0.1589042E-01) number of electron 184.0000064 magnetization augmentation part 6.1525137 magnetization Broyden mixing: rms(total) = 0.55423E-01 rms(broyden)= 0.55226E-01 rms(prec ) = 0.70116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2476 2.1298 2.1298 1.1178 1.1178 0.8245 0.7067 0.7067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20690.44656081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48767574 PAW double counting = 18997.08755064 -18852.72866338 entropy T*S EENTRO = 0.04144751 eigenvalues EBANDS = -2201.66212733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44880835 eV energy without entropy = -383.49025586 energy(sigma->0) = -383.46262419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2103759E-01 (-0.1896839E-02) number of electron 184.0000064 magnetization augmentation part 6.1522635 magnetization Broyden mixing: rms(total) = 0.26875E-01 rms(broyden)= 0.26830E-01 rms(prec ) = 0.40101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2978 2.4783 2.4783 1.1543 1.1543 1.0827 0.6760 0.6760 0.6820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20708.83929469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77939505 PAW double counting = 18981.99657381 -18837.58696159 entropy T*S EENTRO = 0.04434427 eigenvalues EBANDS = -2183.59369688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42777076 eV energy without entropy = -383.47211503 energy(sigma->0) = -383.44255218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2438274E-03 (-0.4738404E-02) number of electron 184.0000064 magnetization augmentation part 6.1506801 magnetization Broyden mixing: rms(total) = 0.47400E-01 rms(broyden)= 0.47275E-01 rms(prec ) = 0.54460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 2.9357 2.5638 1.0512 1.0512 0.9109 0.9109 0.7223 0.7223 0.3335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20725.33194208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03140421 PAW double counting = 18970.60376525 -18826.16648217 entropy T*S EENTRO = 0.04579438 eigenvalues EBANDS = -2167.38193580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42752693 eV energy without entropy = -383.47332130 energy(sigma->0) = -383.44279172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1971962E-02 (-0.1568353E-02) number of electron 184.0000064 magnetization augmentation part 6.1509407 magnetization Broyden mixing: rms(total) = 0.42639E-01 rms(broyden)= 0.42578E-01 rms(prec ) = 0.48458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2123 3.1568 2.5234 0.9491 0.9491 0.9972 1.0886 1.0886 0.5046 0.5046 0.3611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20732.70547786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11846446 PAW double counting = 18953.67950498 -18809.22644180 entropy T*S EENTRO = 0.04711908 eigenvalues EBANDS = -2160.11059310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42555497 eV energy without entropy = -383.47267405 energy(sigma->0) = -383.44126133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3846956E-02 (-0.6281337E-03) number of electron 184.0000064 magnetization augmentation part 6.1487897 magnetization Broyden mixing: rms(total) = 0.15476E-01 rms(broyden)= 0.15290E-01 rms(prec ) = 0.20850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 3.6526 2.4837 1.1686 1.1686 1.1482 0.9795 0.9795 0.8121 0.5611 0.5611 0.3678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20738.56036165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17063238 PAW double counting = 18941.51066955 -18797.05296325 entropy T*S EENTRO = 0.04758235 eigenvalues EBANDS = -2154.31683058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42940192 eV energy without entropy = -383.47698427 energy(sigma->0) = -383.44526271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9692061E-02 (-0.4583820E-03) number of electron 184.0000064 magnetization augmentation part 6.1478791 magnetization Broyden mixing: rms(total) = 0.14715E-01 rms(broyden)= 0.14663E-01 rms(prec ) = 0.17879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 3.8845 2.4852 1.6435 1.1519 1.1519 0.9299 0.9299 0.8640 0.8640 0.5391 0.5391 0.3748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20747.24885105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23739488 PAW double counting = 18926.46838866 -18782.00665962 entropy T*S EENTRO = 0.04959074 eigenvalues EBANDS = -2145.71082688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43909398 eV energy without entropy = -383.48868472 energy(sigma->0) = -383.45562423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8635364E-02 (-0.3754648E-03) number of electron 184.0000064 magnetization augmentation part 6.1468330 magnetization Broyden mixing: rms(total) = 0.28829E-01 rms(broyden)= 0.28796E-01 rms(prec ) = 0.31884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2962 4.1144 2.4992 2.0212 1.0334 1.0334 1.0410 1.0410 1.0817 0.7522 0.7522 0.5554 0.5554 0.3708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20751.43487782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25771450 PAW double counting = 18922.64516510 -18778.18543423 entropy T*S EENTRO = 0.05131569 eigenvalues EBANDS = -2141.55348186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44772935 eV energy without entropy = -383.49904503 energy(sigma->0) = -383.46483458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5475554E-02 (-0.1962477E-03) number of electron 184.0000064 magnetization augmentation part 6.1474250 magnetization Broyden mixing: rms(total) = 0.14518E-01 rms(broyden)= 0.14493E-01 rms(prec ) = 0.16108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 4.6877 2.5701 2.2803 1.0313 1.0313 1.0345 1.0345 0.8335 0.8335 0.8609 0.8609 0.5331 0.5331 0.3719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20753.89986801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25635302 PAW double counting = 18923.53663660 -18779.07567976 entropy T*S EENTRO = 0.05032552 eigenvalues EBANDS = -2139.09284155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45320490 eV energy without entropy = -383.50353042 energy(sigma->0) = -383.46998007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2649333E-02 (-0.7134152E-04) number of electron 184.0000064 magnetization augmentation part 6.1473866 magnetization Broyden mixing: rms(total) = 0.18169E-01 rms(broyden)= 0.18166E-01 rms(prec ) = 0.19986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 5.2137 2.6705 2.3846 0.9936 0.9936 1.2052 1.0815 1.0815 0.8427 0.8427 0.7115 0.7115 0.5490 0.5490 0.3721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20755.66810437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26737541 PAW double counting = 18921.77344094 -18777.31198475 entropy T*S EENTRO = 0.05067009 eigenvalues EBANDS = -2137.33912083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45585423 eV energy without entropy = -383.50652432 energy(sigma->0) = -383.47274426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4505649E-02 (-0.4662032E-04) number of electron 184.0000064 magnetization augmentation part 6.1473240 magnetization Broyden mixing: rms(total) = 0.90027E-02 rms(broyden)= 0.89848E-02 rms(prec ) = 0.10024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 6.0045 2.9339 2.3937 1.4665 1.1945 1.1945 0.8680 0.8680 1.0078 1.0078 0.8339 0.8339 0.7237 0.5465 0.5465 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20757.22251237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26942955 PAW double counting = 18924.19215963 -18779.73033546 entropy T*S EENTRO = 0.05052338 eigenvalues EBANDS = -2135.79149389 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46035988 eV energy without entropy = -383.51088326 energy(sigma->0) = -383.47720101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.6135744E-02 (-0.7081825E-04) number of electron 184.0000064 magnetization augmentation part 6.1476469 magnetization Broyden mixing: rms(total) = 0.42385E-02 rms(broyden)= 0.41814E-02 rms(prec ) = 0.48496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 6.1067 3.0758 2.4113 1.6756 0.9963 0.9963 1.1088 1.1088 1.0540 1.0540 0.7621 0.7621 0.7587 0.7587 0.5461 0.5461 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20758.44624242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26169570 PAW double counting = 18927.58335375 -18783.12001372 entropy T*S EENTRO = 0.05024766 eigenvalues EBANDS = -2134.56740587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46649563 eV energy without entropy = -383.51674328 energy(sigma->0) = -383.48324485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2632764E-02 (-0.3138333E-04) number of electron 184.0000064 magnetization augmentation part 6.1476844 magnetization Broyden mixing: rms(total) = 0.42134E-02 rms(broyden)= 0.42003E-02 rms(prec ) = 0.47299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 6.2818 3.1720 2.4247 1.4398 1.4398 1.1630 1.1630 1.0937 1.0153 1.0153 0.7997 0.7997 0.7812 0.7812 0.5466 0.5466 0.3717 0.5623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20758.84388824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26051356 PAW double counting = 18929.87390667 -18785.41063142 entropy T*S EENTRO = 0.05030178 eigenvalues EBANDS = -2134.17120001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46912839 eV energy without entropy = -383.51943017 energy(sigma->0) = -383.48589565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1982082E-02 (-0.7177982E-05) number of electron 184.0000064 magnetization augmentation part 6.1476843 magnetization Broyden mixing: rms(total) = 0.41132E-02 rms(broyden)= 0.41107E-02 rms(prec ) = 0.46201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 7.1200 3.5787 2.3293 2.3293 1.5317 1.1974 1.1974 0.8387 0.8387 1.0394 1.0394 0.8252 0.8252 0.7986 0.6842 0.6842 0.5465 0.5465 0.3717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.18860312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25889720 PAW double counting = 18930.91502559 -18786.45144290 entropy T*S EENTRO = 0.05035001 eigenvalues EBANDS = -2133.82720653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47111047 eV energy without entropy = -383.52146048 energy(sigma->0) = -383.48789381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2331193E-02 (-0.1344537E-04) number of electron 184.0000064 magnetization augmentation part 6.1476719 magnetization Broyden mixing: rms(total) = 0.24121E-02 rms(broyden)= 0.24096E-02 rms(prec ) = 0.26931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4785 7.3628 3.5637 2.3671 2.3671 1.4177 1.2915 1.2915 1.0336 1.0336 0.8676 0.8676 0.8182 0.8182 0.5468 0.5468 0.7897 0.7897 0.7125 0.7125 0.3717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.58439045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25486438 PAW double counting = 18931.46652339 -18787.00212626 entropy T*S EENTRO = 0.05040313 eigenvalues EBANDS = -2133.43058514 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47344166 eV energy without entropy = -383.52384479 energy(sigma->0) = -383.49024271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.4684345E-03 (-0.1886024E-05) number of electron 184.0000064 magnetization augmentation part 6.1476539 magnetization Broyden mixing: rms(total) = 0.24715E-02 rms(broyden)= 0.24704E-02 rms(prec ) = 0.27316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 7.5372 3.9996 2.4312 2.4312 1.6311 1.6311 0.9928 0.9928 1.1288 1.1288 0.8239 0.8239 0.9468 0.9468 0.8066 0.8066 0.5465 0.5465 0.6842 0.6842 0.3717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.65617958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25440318 PAW double counting = 18931.11192831 -18786.64745160 entropy T*S EENTRO = 0.05039098 eigenvalues EBANDS = -2133.35887066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47391010 eV energy without entropy = -383.52430108 energy(sigma->0) = -383.49070709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7899114E-03 (-0.3486921E-05) number of electron 184.0000064 magnetization augmentation part 6.1475927 magnetization Broyden mixing: rms(total) = 0.16138E-02 rms(broyden)= 0.16125E-02 rms(prec ) = 0.17684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5712 7.8508 4.7985 2.5372 2.5372 1.6995 1.3997 1.3997 1.3231 1.0775 1.0775 0.8282 0.8282 1.0715 0.8455 0.8455 0.5466 0.5466 0.8143 0.8143 0.6768 0.6768 0.3717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.69344918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25251509 PAW double counting = 18931.56890627 -18787.10460578 entropy T*S EENTRO = 0.05032156 eigenvalues EBANDS = -2133.32025723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47470001 eV energy without entropy = -383.52502157 energy(sigma->0) = -383.49147386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.4467854E-03 (-0.2341997E-05) number of electron 184.0000064 magnetization augmentation part 6.1475188 magnetization Broyden mixing: rms(total) = 0.68019E-03 rms(broyden)= 0.66996E-03 rms(prec ) = 0.76434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5732 8.0470 4.8725 2.5741 2.5741 1.5801 1.5801 1.5044 1.5044 1.0332 1.0332 0.8293 0.8293 1.0666 0.5466 0.5466 0.9121 0.9121 0.8426 0.8148 0.8148 0.6964 0.6964 0.3717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.73750939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25196524 PAW double counting = 18931.27271492 -18786.80853609 entropy T*S EENTRO = 0.05030568 eigenvalues EBANDS = -2133.27595643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47514680 eV energy without entropy = -383.52545247 energy(sigma->0) = -383.49191536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1155417E-03 (-0.6164608E-06) number of electron 184.0000064 magnetization augmentation part 6.1475016 magnetization Broyden mixing: rms(total) = 0.71444E-03 rms(broyden)= 0.71255E-03 rms(prec ) = 0.77926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 8.2543 4.9034 2.5891 2.5891 2.0119 2.0119 1.1323 1.1323 1.1946 1.1946 0.8293 0.8293 1.0215 1.0215 1.0056 0.8001 0.8001 0.5466 0.5466 0.8816 0.7798 0.6950 0.6950 0.3717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.76270661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25199583 PAW double counting = 18930.98419919 -18786.52003366 entropy T*S EENTRO = 0.05033980 eigenvalues EBANDS = -2133.25092617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47526234 eV energy without entropy = -383.52560214 energy(sigma->0) = -383.49204227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.6251012E-04 (-0.1893401E-06) number of electron 184.0000064 magnetization augmentation part 6.1475106 magnetization Broyden mixing: rms(total) = 0.61164E-03 rms(broyden)= 0.61152E-03 rms(prec ) = 0.67322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6009 8.3054 5.3656 2.7831 2.6677 2.1197 2.1197 1.1534 1.1534 1.2661 1.2661 1.2579 0.8289 0.8289 0.5466 0.5466 0.3717 0.8076 0.8076 0.8990 0.8990 0.9033 0.8576 0.8576 0.7043 0.7043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.78153700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25182418 PAW double counting = 18930.84765810 -18786.38346985 entropy T*S EENTRO = 0.05032093 eigenvalues EBANDS = -2133.23199049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47532485 eV energy without entropy = -383.52564578 energy(sigma->0) = -383.49209849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1040054E-03 (-0.3779995E-06) number of electron 184.0000064 magnetization augmentation part 6.1475087 magnetization Broyden mixing: rms(total) = 0.34836E-03 rms(broyden)= 0.34776E-03 rms(prec ) = 0.37815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6161 8.4271 5.5812 2.7762 2.6232 2.1699 2.1699 1.6626 1.6626 1.1435 1.1435 0.8289 0.8289 1.0867 1.0867 1.0227 1.0227 0.5466 0.5466 0.3717 0.8087 0.8087 0.8328 0.8328 0.6952 0.6952 0.6436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.79580087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25200803 PAW double counting = 18930.65365473 -18786.18953109 entropy T*S EENTRO = 0.05033688 eigenvalues EBANDS = -2133.21796581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47542885 eV energy without entropy = -383.52576573 energy(sigma->0) = -383.49220781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3615331E-04 (-0.1343068E-06) number of electron 184.0000064 magnetization augmentation part 6.1475084 magnetization Broyden mixing: rms(total) = 0.19907E-03 rms(broyden)= 0.19736E-03 rms(prec ) = 0.21803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6698 8.5777 5.8354 3.5882 2.6103 2.4037 2.4037 2.1717 1.2803 1.2803 1.3924 1.0744 1.0744 0.8296 0.8296 1.0268 1.0268 0.5466 0.5466 0.3717 0.8146 0.8146 0.8832 0.8832 0.6941 0.6941 0.7157 0.7157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.81089062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25210476 PAW double counting = 18930.65437739 -18786.19028215 entropy T*S EENTRO = 0.05032351 eigenvalues EBANDS = -2133.20296717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47546501 eV energy without entropy = -383.52578851 energy(sigma->0) = -383.49223951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3638796E-04 (-0.1481848E-06) number of electron 184.0000064 magnetization augmentation part 6.1475186 magnetization Broyden mixing: rms(total) = 0.15451E-03 rms(broyden)= 0.15418E-03 rms(prec ) = 0.16619E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6744 8.7402 6.4130 3.9130 2.6077 2.5052 2.0145 2.0145 1.1985 1.1985 1.3161 1.3161 0.8296 0.8296 1.1405 1.1405 1.0222 1.0222 0.5466 0.5466 0.3717 0.8143 0.8143 0.9036 0.9036 0.6939 0.6939 0.7092 0.6635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.82341148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25211187 PAW double counting = 18930.52088688 -18786.05678108 entropy T*S EENTRO = 0.05033882 eigenvalues EBANDS = -2133.19051566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47550139 eV energy without entropy = -383.52584021 energy(sigma->0) = -383.49228100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4992897E-05 (-0.5130876E-07) number of electron 184.0000064 magnetization augmentation part 6.1475186 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14402.53016368 -Hartree energ DENC = -20759.82400407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25205976 PAW double counting = 18930.54587025 -18786.08177106 entropy T*S EENTRO = 0.05033329 eigenvalues EBANDS = -2133.18986382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47550639 eV energy without entropy = -383.52583967 energy(sigma->0) = -383.49228415 -------------------------------------------------------------------------------------------------------- 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 -57.5803 2 -57.4200 3 -57.9645 4 -57.6532 5 -57.5617 6 -58.0317 7 -93.0620 8 -93.5179 9 -93.0468 10 -92.7823 11 -92.7671 12 -93.1801 13 -93.5844 14 -93.1356 15 -92.8185 16 -92.7877 17 -79.3654 18 -79.7082 19 -80.4296 20 -80.2422 21 -79.5277 22 -79.8203 23 -80.5083 24 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-64.64962 -0.04110 -0.18756 -1.28504 augment 10.94324 10.19563 10.07545 -0.35594 1.45646 -0.05240 Kinetic 2746.28204 2742.16234 2722.18861 -7.02308 20.62580 3.92956 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4405178 -10.9901966 -11.1708976 0.4205987 0.0481068 0.4568832 in kB -1.8586179 -1.9564715 -1.9886399 0.0748749 0.0085640 0.0813342 external PRESSURE = -1.9345764 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.639E-13 0.711E-13 0.568E-13 -.386E+02 0.583E+02 0.316E+02 0.705E-04 0.298E-02 -.715E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.31059 10.55523 4.77412 -0.005761 -0.000025 -0.011320 7.86829 7.95069 4.04300 0.002180 -0.007163 0.002927 3.96275 9.13062 3.29408 0.001600 0.002037 -0.003140 19.50226 12.76417 7.41490 0.023586 0.005575 0.008545 16.61666 11.61026 7.45241 0.011690 0.028962 -0.010171 17.99783 15.50456 7.41257 0.000863 -0.009372 -0.001342 7.92712 9.81411 4.14669 -0.001876 -0.002231 0.002870 4.90958 10.72446 3.55960 0.003244 0.000500 0.005185 10.66967 10.80059 5.28889 0.009668 0.001366 0.003563 13.33770 9.50627 5.29143 -0.006240 0.006973 -0.036763 11.10132 8.45607 7.15616 0.003126 0.005598 -0.000151 18.32088 11.48720 6.70240 -0.008148 0.018581 -0.004354 19.42610 14.49610 6.74149 0.005970 -0.006002 -0.009085 19.22207 8.43220 6.64425 0.001020 0.003399 -0.006585 17.27419 6.40548 5.58646 -0.002315 -0.006797 -0.012069 17.12058 7.32187 8.51311 -0.006657 -0.005727 -0.030247 8.30353 10.47196 2.67744 -0.007050 -0.005792 -0.013102 9.12546 10.22210 5.21077 -0.005175 0.005240 -0.000944 5.64361 11.24190 2.14519 -0.012535 0.010396 -0.013660 3.84927 11.94579 3.96611 -0.017753 -0.002518 0.010398 18.23397 11.65284 5.05669 -0.012785 -0.001581 0.035229 18.90797 9.99102 7.06171 0.025674 -0.012839 0.006492 19.30085 14.27798 5.08434 0.006316 0.000950 0.009494 20.85327 15.32437 6.97701 0.003977 -0.005262 -0.022065 11.70998 9.54019 5.91396 -0.002925 0.007251 -0.016801 10.22703 9.21262 8.43662 0.014210 -0.003975 0.005182 13.97787 11.10974 5.36868 -0.036811 -0.018578 -0.023919 17.86065 7.38967 6.91402 -0.004727 0.009235 0.028635 18.17665 7.69718 9.81584 0.024550 0.022927 0.026539 18.32427 5.15066 5.02579 -0.015301 -0.000719 0.018026 5.96151 9.98310 5.65093 0.001274 0.001975 0.002564 6.54614 11.57209 5.13608 0.001574 -0.002171 -0.002767 7.53934 10.87966 2.21787 0.005382 -0.008109 0.003681 7.71320 7.49015 5.03020 -0.003858 -0.002059 0.000279 8.81994 7.56993 3.64151 -0.005778 -0.002268 0.001970 7.06511 7.61005 3.37190 -0.001127 -0.002978 0.000255 3.16750 9.25542 2.54311 -0.000712 0.000565 -0.000096 3.49622 8.77659 4.22683 -0.002536 0.001045 0.002441 4.63413 8.33385 2.93979 -0.003418 -0.003390 0.000467 5.08802 11.70430 1.49748 0.006285 -0.005784 0.011430 2.99702 11.69804 4.35595 0.014700 -0.002777 -0.004518 11.16333 11.19979 3.94136 -0.006138 0.000816 0.003192 10.63740 11.97739 6.20565 -0.003888 -0.006581 -0.001958 14.06715 8.46627 6.08591 -0.001763 0.017172 -0.014201 13.40702 9.15393 3.84108 -0.020962 -0.025949 0.007699 10.15844 7.47366 6.55038 -0.009576 -0.011901 0.000897 12.28721 7.77184 7.74290 -0.002591 -0.000465 0.001863 9.27900 9.54221 8.27102 -0.012472 0.001940 -0.001337 10.70729 9.82156 9.09587 -0.010008 -0.003322 -0.005036 14.68872 11.39593 4.69758 -0.007312 -0.007159 -0.009216 14.14632 11.54955 6.27083 -0.046938 0.021335 -0.032692 19.37373 12.79210 8.51077 0.017749 0.006785 -0.004050 20.52391 12.38955 7.22840 0.029625 0.016879 0.005171 18.61014 12.49555 4.72502 -0.007734 -0.001294 0.004196 16.61419 11.41597 8.53399 0.035316 0.014107 0.040715 15.97334 10.85839 6.97346 0.001176 -0.017713 0.038065 16.17297 12.60435 7.27633 0.019811 -0.045068 0.020344 17.97530 16.51284 6.97187 0.000097 0.010792 -0.004349 18.05966 15.61486 8.50678 0.004179 0.002045 -0.002995 17.03530 15.02183 7.18559 -0.000023 0.001652 -0.001662 19.53769 15.02708 4.51513 0.002970 0.003431 -0.007141 20.86435 16.02349 7.64710 0.001094 0.026476 0.022487 19.56712 8.33222 5.19264 0.004167 -0.000401 0.002294 20.39755 8.02515 7.46592 0.005499 -0.006054 0.006018 16.02105 5.76523 6.07882 0.000607 0.002446 0.001084 17.02863 7.26167 4.39254 -0.000087 0.005594 -0.004038 16.00350 8.30877 8.60728 0.004754 -0.010235 0.001766 16.60601 5.93229 8.68708 0.004867 -0.000696 -0.000853 18.37421 8.66959 10.03932 -0.007199 -0.012754 -0.005431 18.98801 7.11648 10.01354 -0.003058 -0.001449 -0.001040 19.06228 5.37160 4.36183 0.009223 0.001477 -0.012358 18.60945 4.39384 5.64375 -0.004785 0.003634 -0.010506 ----------------------------------------------------------------------------------- total drift: -0.000530 -0.010994 -0.007187 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4755063873 eV energy without entropy= -383.5258396732 energy(sigma->0) = -383.49228415 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.238 1.901 11 0.679 0.981 0.235 1.896 12 0.666 0.962 0.336 1.964 13 0.672 0.959 0.318 1.949 14 0.673 0.966 0.275 1.914 15 0.679 0.981 0.236 1.896 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.965 2.233 0.014 3.213 28 0.975 2.194 0.006 3.175 29 0.961 2.241 0.014 3.217 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 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 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 712.641 User time (sec): 637.903 System time (sec): 74.737 Elapsed time (sec): 714.819 Maximum memory used (kb): 1303100. Average memory used (kb): N/A Minor page faults: 376266 Major page faults: 0 Voluntary context switches: 13657