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 04:05:29 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.354 0.435 0.559- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.451 0.477 0.395- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.600 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.335 0.520 0.525- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.420 0.557 0.410- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.229 0.523 0.559- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.187 0.437 0.701- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.589 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.651 0.355 0.315- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.348 0.577 0.601- 33 0.98 7 1.65 18 0.280 0.519 0.517- 9 1.63 7 1.66 19 0.433 0.592 0.509- 40 0.97 8 1.68 20 0.433 0.609 0.327- 41 0.98 8 1.66 21 0.539 0.619 0.380- 54 0.99 12 1.67 22 0.590 0.519 0.319- 12 1.64 14 1.64 23 0.572 0.749 0.374- 61 0.97 13 1.68 24 0.655 0.784 0.316- 62 0.97 13 1.66 25 0.210 0.445 0.593- 9 1.75 10 1.76 11 1.76 26 0.204 0.398 0.408- 49 1.02 48 1.02 11 1.72 27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73 28 0.596 0.381 0.289- 14 1.73 15 1.76 16 1.76 29 0.692 0.401 0.263- 69 1.01 70 1.02 16 1.72 30 0.529 0.281 0.226- 71 1.02 72 1.02 15 1.73 31 0.348 0.511 0.362- 1 1.10 32 0.343 0.595 0.397- 1 1.10 33 0.378 0.595 0.591- 17 0.98 34 0.345 0.396 0.510- 2 1.10 35 0.338 0.421 0.623- 2 1.10 36 0.390 0.434 0.569- 2 1.10 37 0.487 0.486 0.392- 3 1.10 38 0.442 0.453 0.332- 3 1.10 39 0.445 0.442 0.450- 3 1.10 40 0.463 0.607 0.515- 19 0.97 41 0.465 0.612 0.316- 20 0.98 42 0.228 0.567 0.639- 9 1.50 43 0.200 0.551 0.487- 9 1.49 44 0.181 0.363 0.715- 10 1.49 45 0.219 0.466 0.767- 10 1.49 46 0.254 0.340 0.524- 11 1.49 47 0.173 0.332 0.545- 11 1.49 48 0.231 0.413 0.372- 26 1.02 49 0.176 0.422 0.385- 26 1.02 50 0.136 0.525 0.736- 27 1.02 51 0.109 0.462 0.687- 27 1.02 52 0.666 0.628 0.368- 4 1.10 53 0.632 0.647 0.275- 4 1.11 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.574 0.516 0.522- 5 1.10 57 0.601 0.592 0.551- 5 1.10 58 0.640 0.804 0.521- 6 1.10 59 0.681 0.740 0.512- 6 1.10 60 0.626 0.721 0.550- 6 1.10 61 0.562 0.795 0.371- 23 0.97 62 0.673 0.819 0.341- 24 0.97 63 0.536 0.457 0.218- 14 1.49 64 0.613 0.475 0.169- 14 1.49 65 0.573 0.273 0.374- 15 1.49 66 0.516 0.362 0.356- 15 1.49 67 0.660 0.361 0.412- 16 1.50 68 0.655 0.284 0.286- 16 1.49 69 0.705 0.442 0.294- 29 1.01 70 0.695 0.404 0.196- 29 1.02 71 0.507 0.304 0.185- 30 1.02 72 0.546 0.246 0.192- 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) 0.358228730 0.546539070 0.413994990 0.353551980 0.434864330 0.559417000 0.451065660 0.477053130 0.395191600 0.632594750 0.645999650 0.348978440 0.600491020 0.551715370 0.501331810 0.645210500 0.751507140 0.502656100 0.334827010 0.520126030 0.524705690 0.419895930 0.557334320 0.409776830 0.229457570 0.522960440 0.558734790 0.187410010 0.436502540 0.700524980 0.210292560 0.377024410 0.517985660 0.589486080 0.583469770 0.386307580 0.626967840 0.734473360 0.385537900 0.584041580 0.458642480 0.246238200 0.553052910 0.324316050 0.312855520 0.651231430 0.355379760 0.314515270 0.347950360 0.576859750 0.600555940 0.279744370 0.518740030 0.517392540 0.432840140 0.591901740 0.508886190 0.433184710 0.608937940 0.327101310 0.539117650 0.618751790 0.380398720 0.590411380 0.518922540 0.319321050 0.572129770 0.749306980 0.374147970 0.654674300 0.783889240 0.315596870 0.209808450 0.444803940 0.592962670 0.204227870 0.398109470 0.407504500 0.136971790 0.475562850 0.720707050 0.596410480 0.380509890 0.289243730 0.692155090 0.401483380 0.263481440 0.528980820 0.281050920 0.225639860 0.348222510 0.510768750 0.361742600 0.342624120 0.594852170 0.396855230 0.377885210 0.595028890 0.591245090 0.344917840 0.396261940 0.510080160 0.337865820 0.420899080 0.623072030 0.389884050 0.433563560 0.569472310 0.487194310 0.486402360 0.392266180 0.441538910 0.452654700 0.332236240 0.444804180 0.441565490 0.449756950 0.463457160 0.607123120 0.515120050 0.465156790 0.612189710 0.315894100 0.227691070 0.567098350 0.639134840 0.200417100 0.550969850 0.487187760 0.180678710 0.363391250 0.714800860 0.218968560 0.465636230 0.766573430 0.253568400 0.340386500 0.523865330 0.172651850 0.332481690 0.544698530 0.231260240 0.412816090 0.371551750 0.176263820 0.421637200 0.385447490 0.136159200 0.525169140 0.735740100 0.108894350 0.461682520 0.687422970 0.665982440 0.627588350 0.367682310 0.631817290 0.646834270 0.275334160 0.541152530 0.667814820 0.375815070 0.632602200 0.525155730 0.504239500 0.574380880 0.516199530 0.521710740 0.601365900 0.592313130 0.550815590 0.639969420 0.804277180 0.520868110 0.680795150 0.740077640 0.512032850 0.626222240 0.720957240 0.550397320 0.561795430 0.795192770 0.371064240 0.672711210 0.819464270 0.340577270 0.536343270 0.456626900 0.217536740 0.613157500 0.474786430 0.168661770 0.572898540 0.273448230 0.373830900 0.516166600 0.361910150 0.356062620 0.660366050 0.361433710 0.412168470 0.654975250 0.283916660 0.286498030 0.705437530 0.442276070 0.293639020 0.695091550 0.404446710 0.196104070 0.506711980 0.304313730 0.184893810 0.546462350 0.245585790 0.191762900 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) 0.35822873 0.54653907 0.41399499 0.35355198 0.43486433 0.55941700 0.45106566 0.47705313 0.39519160 0.63259475 0.64599965 0.34897844 0.60049102 0.55171537 0.50133181 0.64521050 0.75150714 0.50265610 0.33482701 0.52012603 0.52470569 0.41989593 0.55733432 0.40977683 0.22945757 0.52296044 0.55873479 0.18741001 0.43650254 0.70052498 0.21029256 0.37702441 0.51798566 0.58948608 0.58346977 0.38630758 0.62696784 0.73447336 0.38553790 0.58404158 0.45864248 0.24623820 0.55305291 0.32431605 0.31285552 0.65123143 0.35537976 0.31451527 0.34795036 0.57685975 0.60055594 0.27974437 0.51874003 0.51739254 0.43284014 0.59190174 0.50888619 0.43318471 0.60893794 0.32710131 0.53911765 0.61875179 0.38039872 0.59041138 0.51892254 0.31932105 0.57212977 0.74930698 0.37414797 0.65467430 0.78388924 0.31559687 0.20980845 0.44480394 0.59296267 0.20422787 0.39810947 0.40750450 0.13697179 0.47556285 0.72070705 0.59641048 0.38050989 0.28924373 0.69215509 0.40148338 0.26348144 0.52898082 0.28105092 0.22563986 0.34822251 0.51076875 0.36174260 0.34262412 0.59485217 0.39685523 0.37788521 0.59502889 0.59124509 0.34491784 0.39626194 0.51008016 0.33786582 0.42089908 0.62307203 0.38988405 0.43356356 0.56947231 0.48719431 0.48640236 0.39226618 0.44153891 0.45265470 0.33223624 0.44480418 0.44156549 0.44975695 0.46345716 0.60712312 0.51512005 0.46515679 0.61218971 0.31589410 0.22769107 0.56709835 0.63913484 0.20041710 0.55096985 0.48718776 0.18067871 0.36339125 0.71480086 0.21896856 0.46563623 0.76657343 0.25356840 0.34038650 0.52386533 0.17265185 0.33248169 0.54469853 0.23126024 0.41281609 0.37155175 0.17626382 0.42163720 0.38544749 0.13615920 0.52516914 0.73574010 0.10889435 0.46168252 0.68742297 0.66598244 0.62758835 0.36768231 0.63181729 0.64683427 0.27533416 0.54115253 0.66781482 0.37581507 0.63260220 0.52515573 0.50423950 0.57438088 0.51619953 0.52171074 0.60136590 0.59231313 0.55081559 0.63996942 0.80427718 0.52086811 0.68079515 0.74007764 0.51203285 0.62622224 0.72095724 0.55039732 0.56179543 0.79519277 0.37106424 0.67271121 0.81946427 0.34057727 0.53634327 0.45662690 0.21753674 0.61315750 0.47478643 0.16866177 0.57289854 0.27344823 0.37383090 0.51616660 0.36191015 0.35606262 0.66036605 0.36143371 0.41216847 0.65497525 0.28391666 0.28649803 0.70543753 0.44227607 0.29363902 0.69509155 0.40444671 0.19610407 0.50671198 0.30431373 0.18489381 0.54646235 0.24558579 0.19176290 position of ions in cartesian coordinates (Angst): 10.74686190 10.93078140 6.20992485 10.60655940 8.69728660 8.39125500 13.53196980 9.54106260 5.92787400 18.97784250 12.91999300 5.23467660 18.01473060 11.03430740 7.51997715 19.35631500 15.03014280 7.53984150 10.04481030 10.40252060 7.87058535 12.59687790 11.14668640 6.14665245 6.88372710 10.45920880 8.38102185 5.62230030 8.73005080 10.50787470 6.30877680 7.54048820 7.76978490 17.68458240 11.66939540 5.79461370 18.80903520 14.68946720 5.78306850 17.52124740 9.17284960 3.69357300 16.59158730 6.48632100 4.69283280 19.53694290 7.10759520 4.71772905 10.43851080 11.53719500 9.00833910 8.39233110 10.37480060 7.76088810 12.98520420 11.83803480 7.63329285 12.99554130 12.17875880 4.90651965 16.17352950 12.37503580 5.70598080 17.71234140 10.37845080 4.78981575 17.16389310 14.98613960 5.61221955 19.64022900 15.67778480 4.73395305 6.29425350 8.89607880 8.89444005 6.12683610 7.96218940 6.11256750 4.10915370 9.51125700 10.81060575 17.89231440 7.61019780 4.33865595 20.76465270 8.02966760 3.95222160 15.86942460 5.62101840 3.38459790 10.44667530 10.21537500 5.42613900 10.27872360 11.89704340 5.95282845 11.33655630 11.90057780 8.86867635 10.34753520 7.92523880 7.65120240 10.13597460 8.41798160 9.34608045 11.69652150 8.67127120 8.54208465 14.61582930 9.72804720 5.88399270 13.24616730 9.05309400 4.98354360 13.34412540 8.83130980 6.74635425 13.90371480 12.14246240 7.72680075 13.95470370 12.24379420 4.73841150 6.83073210 11.34196700 9.58702260 6.01251300 11.01939700 7.30781640 5.42036130 7.26782500 10.72201290 6.56905680 9.31272460 11.49860145 7.60705200 6.80773000 7.85797995 5.17955550 6.64963380 8.17047795 6.93780720 8.25632180 5.57327625 5.28791460 8.43274400 5.78171235 4.08477600 10.50338280 11.03610150 3.26683050 9.23365040 10.31134455 19.97947320 12.55176700 5.51523465 18.95451870 12.93668540 4.13001240 16.23457590 13.35629640 5.63722605 18.97806600 10.50311460 7.56359250 17.23142640 10.32399060 7.82566110 18.04097700 11.84626260 8.26223385 19.19908260 16.08554360 7.81302165 20.42385450 14.80155280 7.68049275 18.78666720 14.41914480 8.25595980 16.85386290 15.90385540 5.56596360 20.18133630 16.38928540 5.10865905 16.09029810 9.13253800 3.26305110 18.39472500 9.49572860 2.52992655 17.18695620 5.46896460 5.60746350 15.48499800 7.23820300 5.34093930 19.81098150 7.22867420 6.18252705 19.64925750 5.67833320 4.29747045 21.16312590 8.84552140 4.40458530 20.85274650 8.08893420 2.94156105 15.20135940 6.08627460 2.77340715 16.39387050 4.91171580 2.87644350 -------------------------------------------------------------------------------------------------------- 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 1508475. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7997. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2400 Maximum index for augmentation-charges 4240 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1509562E+04 (-0.4351455E+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 = 15406.51609887 -Hartree energ DENC = -20924.92593693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78766004 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00279547 eigenvalues EBANDS = -1041.66264684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.56233185 eV energy without entropy = 1509.56512732 energy(sigma->0) = 1509.56326367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256613E+04 (-0.1178789E+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 = 15406.51609887 -Hartree energ DENC = -20924.92593693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78766004 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03751192 eigenvalues EBANDS = -2298.31557036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.94971571 eV energy without entropy = 252.91220379 energy(sigma->0) = 252.93721174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080992E+03 (-0.6042297E+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 = 15406.51609887 -Hartree energ DENC = -20924.92593693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78766004 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01871068 eigenvalues EBANDS = -2906.39597543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.14949059 eV energy without entropy = -355.16820127 energy(sigma->0) = -355.15572748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7811860E+02 (-0.7779326E+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 = 15406.51609887 -Hartree energ DENC = -20924.92593693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78766004 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03348188 eigenvalues EBANDS = -2984.52934345 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26808741 eV energy without entropy = -433.30156929 energy(sigma->0) = -433.27924803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1840699E+01 (-0.1837678E+01) number of electron 184.0000040 magnetization augmentation part 8.2899076 magnetization Broyden mixing: rms(total) = 0.42611E+01 rms(broyden)= 0.42585E+01 rms(prec ) = 0.44208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -20924.92593693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78766004 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03390192 eigenvalues EBANDS = -2986.37046224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10878616 eV energy without entropy = -435.14268808 energy(sigma->0) = -435.12008680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4590974E+02 (-0.1491608E+02) number of electron 184.0000035 magnetization augmentation part 6.4047162 magnetization Broyden mixing: rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01 rms(prec ) = 0.21194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21351.28430395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11747660 PAW double counting = 10127.18142361 -9981.69035209 entropy T*S EENTRO = 0.03989135 eigenvalues EBANDS = -2534.32098152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19904154 eV energy without entropy = -389.23893289 energy(sigma->0) = -389.21233865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3458617E+01 (-0.1248431E+01) number of electron 184.0000034 magnetization augmentation part 6.1093822 magnetization Broyden mixing: rms(total) = 0.10373E+01 rms(broyden)= 0.10371E+01 rms(prec ) = 0.10619E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 1.2900 1.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21491.17380559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.32342573 PAW double counting = 15046.14482429 -14901.38558875 entropy T*S EENTRO = 0.04520010 eigenvalues EBANDS = -2398.45228512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74042489 eV energy without entropy = -385.78562499 energy(sigma->0) = -385.75549159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1419413E+01 (-0.1995396E+00) number of electron 184.0000036 magnetization augmentation part 6.2054846 magnetization Broyden mixing: rms(total) = 0.42583E+00 rms(broyden)= 0.42575E+00 rms(prec ) = 0.44507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4793 2.2794 1.0793 1.0793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21562.78477660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29452937 PAW double counting = 17258.14573294 -17113.60562601 entropy T*S EENTRO = 0.04673937 eigenvalues EBANDS = -2329.17541499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32101146 eV energy without entropy = -384.36775084 energy(sigma->0) = -384.33659125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5360817E+00 (-0.1282743E+00) number of electron 184.0000035 magnetization augmentation part 6.1755002 magnetization Broyden mixing: rms(total) = 0.10175E+00 rms(broyden)= 0.10162E+00 rms(prec ) = 0.12062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 2.3198 1.0579 0.9854 0.9854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21644.06647547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49920817 PAW double counting = 18924.11623485 -18779.88158310 entropy T*S EENTRO = 0.01227474 eigenvalues EBANDS = -2251.22239339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78492975 eV energy without entropy = -383.79720449 energy(sigma->0) = -383.78902133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5472311E-01 (-0.1016458E-01) number of electron 184.0000034 magnetization augmentation part 6.1653514 magnetization Broyden mixing: rms(total) = 0.76732E-01 rms(broyden)= 0.76706E-01 rms(prec ) = 0.93248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 2.2458 1.3873 0.9195 1.0931 1.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21662.28955294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01731108 PAW double counting = 19009.40791772 -18865.14234549 entropy T*S EENTRO = 0.01625288 eigenvalues EBANDS = -2233.49759436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73020665 eV energy without entropy = -383.74645953 energy(sigma->0) = -383.73562427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3986310E-01 (-0.7791709E-02) number of electron 184.0000034 magnetization augmentation part 6.1667019 magnetization Broyden mixing: rms(total) = 0.52426E-01 rms(broyden)= 0.52319E-01 rms(prec ) = 0.67254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 2.1697 1.6744 1.2014 1.2014 0.9528 0.7055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21679.92335190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29612808 PAW double counting = 18987.59340841 -18843.24893198 entropy T*S EENTRO = 0.03745611 eigenvalues EBANDS = -2216.20285673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69034355 eV energy without entropy = -383.72779967 energy(sigma->0) = -383.70282892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.1290739E-01 (-0.1045224E-01) number of electron 184.0000035 magnetization augmentation part 6.1649171 magnetization Broyden mixing: rms(total) = 0.83851E-01 rms(broyden)= 0.83599E-01 rms(prec ) = 0.94953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 2.1144 2.1144 1.1071 1.1071 0.7717 0.7717 0.4040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21693.51447477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54648973 PAW double counting = 18986.63126331 -18842.25608557 entropy T*S EENTRO = 0.04006185 eigenvalues EBANDS = -2202.88249518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67743616 eV energy without entropy = -383.71749801 energy(sigma->0) = -383.69079011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1073217E-01 (-0.8753840E-02) number of electron 184.0000034 magnetization augmentation part 6.1625140 magnetization Broyden mixing: rms(total) = 0.37321E-01 rms(broyden)= 0.37028E-01 rms(prec ) = 0.48028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2065 2.2877 2.2877 1.1009 1.1009 0.9000 0.9000 0.7994 0.2749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21698.25212151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62666505 PAW double counting = 18983.01017346 -18838.62339096 entropy T*S EENTRO = 0.03920909 eigenvalues EBANDS = -2198.22504359 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66670399 eV energy without entropy = -383.70591308 energy(sigma->0) = -383.67977369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1173003E-02 (-0.9201800E-03) number of electron 184.0000034 magnetization augmentation part 6.1613471 magnetization Broyden mixing: rms(total) = 0.28226E-01 rms(broyden)= 0.28162E-01 rms(prec ) = 0.38506E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 3.0387 2.5687 0.9982 0.9982 1.1521 1.1521 1.1211 0.6443 0.3073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21708.11911620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77045826 PAW double counting = 18971.27468386 -18826.86622394 entropy T*S EENTRO = 0.04017787 eigenvalues EBANDS = -2188.52331531 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66553099 eV energy without entropy = -383.70570886 energy(sigma->0) = -383.67892361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6160387E-02 (-0.6594517E-02) number of electron 184.0000035 magnetization augmentation part 6.1589809 magnetization Broyden mixing: rms(total) = 0.66988E-01 rms(broyden)= 0.66786E-01 rms(prec ) = 0.75829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2085 2.8114 2.6812 1.0194 1.0194 1.1208 1.1208 0.9781 0.8331 0.3105 0.1899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21727.56709468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04503587 PAW double counting = 18953.07820612 -18808.64130184 entropy T*S EENTRO = 0.03874678 eigenvalues EBANDS = -2169.38308810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67169138 eV energy without entropy = -383.71043816 energy(sigma->0) = -383.68460697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4012664E-02 (-0.2275626E-02) number of electron 184.0000034 magnetization augmentation part 6.1579580 magnetization Broyden mixing: rms(total) = 0.26857E-01 rms(broyden)= 0.26786E-01 rms(prec ) = 0.32306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 3.2170 2.5276 1.1850 1.1850 0.9399 0.9399 1.0171 0.8804 0.4560 0.3085 0.2693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21727.81522185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04876633 PAW double counting = 18953.29173800 -18808.85715174 entropy T*S EENTRO = 0.03807118 eigenvalues EBANDS = -2169.13168509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66767871 eV energy without entropy = -383.70574989 energy(sigma->0) = -383.68036910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.6034477E-02 (-0.2086921E-03) number of electron 184.0000034 magnetization augmentation part 6.1577939 magnetization Broyden mixing: rms(total) = 0.15996E-01 rms(broyden)= 0.15960E-01 rms(prec ) = 0.20462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2317 3.5452 2.5084 1.1047 1.1047 1.2185 1.2185 1.0967 0.8975 0.8975 0.6452 0.3080 0.2352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21732.66064764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09033992 PAW double counting = 18945.98636175 -18801.54573198 entropy T*S EENTRO = 0.03811264 eigenvalues EBANDS = -2164.33995234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67371319 eV energy without entropy = -383.71182583 energy(sigma->0) = -383.68641740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1270263E-01 (-0.3276664E-03) number of electron 184.0000035 magnetization augmentation part 6.1581261 magnetization Broyden mixing: rms(total) = 0.19579E-01 rms(broyden)= 0.19563E-01 rms(prec ) = 0.22659E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 4.9541 2.5567 2.1827 1.4022 0.9931 0.9931 1.0892 1.0892 0.8544 0.8544 0.6465 0.3095 0.2387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21739.41699309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12504833 PAW double counting = 18934.24371674 -18789.79701339 entropy T*S EENTRO = 0.03783151 eigenvalues EBANDS = -2157.63681038 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68641582 eV energy without entropy = -383.72424733 energy(sigma->0) = -383.69902633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1214334E-01 (-0.3601320E-03) number of electron 184.0000034 magnetization augmentation part 6.1583095 magnetization Broyden mixing: rms(total) = 0.11991E-01 rms(broyden)= 0.11893E-01 rms(prec ) = 0.13286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4151 5.3364 2.6117 2.3462 1.0704 1.0704 1.3440 1.1327 1.1327 0.9062 0.9062 0.8418 0.5641 0.3095 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21746.60379884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15910394 PAW double counting = 18924.65587888 -18780.20589921 entropy T*S EENTRO = 0.03932588 eigenvalues EBANDS = -2150.50097428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69855917 eV energy without entropy = -383.73788505 energy(sigma->0) = -383.71166779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4906164E-02 (-0.1843464E-03) number of electron 184.0000034 magnetization augmentation part 6.1577161 magnetization Broyden mixing: rms(total) = 0.11339E-01 rms(broyden)= 0.11313E-01 rms(prec ) = 0.12587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 5.4358 2.5826 2.4095 1.0873 1.0873 1.3442 1.1346 1.1346 0.9417 0.9417 0.7589 0.5195 0.5195 0.3094 0.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21748.03650086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16705238 PAW double counting = 18926.75544107 -18782.30821332 entropy T*S EENTRO = 0.03984144 eigenvalues EBANDS = -2149.07889050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70346533 eV energy without entropy = -383.74330677 energy(sigma->0) = -383.71674581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2392038E-02 (-0.2212738E-04) number of electron 184.0000034 magnetization augmentation part 6.1573400 magnetization Broyden mixing: rms(total) = 0.89323E-02 rms(broyden)= 0.89312E-02 rms(prec ) = 0.10022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 5.9946 2.7667 2.5595 1.2994 1.2994 1.1145 1.1145 1.1799 1.0365 1.0365 0.8220 0.8220 0.6937 0.5840 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21748.42316131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16642377 PAW double counting = 18929.29268544 -18784.84591333 entropy T*S EENTRO = 0.03978220 eigenvalues EBANDS = -2148.69347859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70585737 eV energy without entropy = -383.74563956 energy(sigma->0) = -383.71911810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4713212E-02 (-0.3165741E-04) number of electron 184.0000034 magnetization augmentation part 6.1574121 magnetization Broyden mixing: rms(total) = 0.34901E-02 rms(broyden)= 0.34735E-02 rms(prec ) = 0.40936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5229 7.0734 3.1494 2.3626 1.9217 1.3615 1.3615 1.0713 1.0713 1.1010 1.1010 0.8324 0.8324 0.7555 0.7555 0.5906 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21749.41827438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16299766 PAW double counting = 18933.34267754 -18788.89613361 entropy T*S EENTRO = 0.03954429 eigenvalues EBANDS = -2147.69918653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71057058 eV energy without entropy = -383.75011487 energy(sigma->0) = -383.72375201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3847855E-02 (-0.2602071E-04) number of electron 184.0000034 magnetization augmentation part 6.1572836 magnetization Broyden mixing: rms(total) = 0.21798E-02 rms(broyden)= 0.21596E-02 rms(prec ) = 0.23962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5562 7.5001 3.4395 2.3047 2.3047 1.0736 1.0736 1.3127 1.3127 1.1672 1.1672 0.8720 0.8720 0.8930 0.8930 0.6672 0.6096 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.03999003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15632933 PAW double counting = 18934.86653744 -18790.41922806 entropy T*S EENTRO = 0.03940544 eigenvalues EBANDS = -2147.07527701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71441844 eV energy without entropy = -383.75382387 energy(sigma->0) = -383.72755358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1267152E-02 (-0.6218909E-05) number of electron 184.0000034 magnetization augmentation part 6.1572033 magnetization Broyden mixing: rms(total) = 0.15615E-02 rms(broyden)= 0.15597E-02 rms(prec ) = 0.17219E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5979 7.7521 3.8550 2.2852 2.2852 1.9250 1.0939 1.0939 1.2324 1.2324 1.1528 1.1528 0.8613 0.8613 0.8806 0.7764 0.7764 0.5958 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.16569463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15365862 PAW double counting = 18934.55587874 -18790.10831558 entropy T*S EENTRO = 0.03947752 eigenvalues EBANDS = -2146.94849472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71568559 eV energy without entropy = -383.75516311 energy(sigma->0) = -383.72884476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1086133E-02 (-0.5979459E-05) number of electron 184.0000034 magnetization augmentation part 6.1571739 magnetization Broyden mixing: rms(total) = 0.13437E-02 rms(broyden)= 0.13424E-02 rms(prec ) = 0.14559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6012 7.9241 4.1058 2.4185 2.4185 1.6252 1.0644 1.0644 1.3448 1.3448 1.1874 1.1874 1.0030 1.0030 0.8804 0.8804 0.7130 0.7130 0.5982 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.18374498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15041387 PAW double counting = 18933.98937663 -18789.54162037 entropy T*S EENTRO = 0.03944671 eigenvalues EBANDS = -2146.92844804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71677172 eV energy without entropy = -383.75621843 energy(sigma->0) = -383.72992062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3317191E-03 (-0.1608638E-05) number of electron 184.0000034 magnetization augmentation part 6.1572393 magnetization Broyden mixing: rms(total) = 0.11279E-02 rms(broyden)= 0.11254E-02 rms(prec ) = 0.12556E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6243 8.0383 4.4386 2.4531 2.4531 1.9597 1.9597 1.0845 1.0845 1.1597 1.1597 1.0971 1.0971 1.0161 0.8661 0.8661 0.7692 0.7692 0.6951 0.5966 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.19087138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14950393 PAW double counting = 18934.00568133 -18789.55778188 entropy T*S EENTRO = 0.03937331 eigenvalues EBANDS = -2146.92081321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71710344 eV energy without entropy = -383.75647675 energy(sigma->0) = -383.73022788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2328298E-03 (-0.9465845E-06) number of electron 184.0000034 magnetization augmentation part 6.1572513 magnetization Broyden mixing: rms(total) = 0.69403E-03 rms(broyden)= 0.69343E-03 rms(prec ) = 0.78800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6740 8.2617 5.0482 2.4439 2.4439 2.2446 2.2446 1.0959 1.0959 1.1413 1.1413 1.1781 1.1781 0.9938 0.9938 0.9644 0.8574 0.8574 0.7488 0.7488 0.5973 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.19453853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14889390 PAW double counting = 18934.12408208 -18789.67626065 entropy T*S EENTRO = 0.03938074 eigenvalues EBANDS = -2146.91669827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71733627 eV energy without entropy = -383.75671701 energy(sigma->0) = -383.73046318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2007216E-03 (-0.9454992E-06) number of electron 184.0000034 magnetization augmentation part 6.1572883 magnetization Broyden mixing: rms(total) = 0.30174E-03 rms(broyden)= 0.29963E-03 rms(prec ) = 0.33612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6779 8.4536 5.4801 2.7990 2.3317 2.0225 1.6912 1.6912 1.2847 1.2847 1.0975 1.0975 1.1162 1.1162 0.8548 0.8548 0.9418 0.9418 0.8239 0.8239 0.7394 0.5975 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.19093517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14843343 PAW double counting = 18933.87626028 -18789.42829253 entropy T*S EENTRO = 0.03939191 eigenvalues EBANDS = -2146.92019937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71753699 eV energy without entropy = -383.75692890 energy(sigma->0) = -383.73066763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4752619E-04 (-0.2317611E-06) number of electron 184.0000034 magnetization augmentation part 6.1572951 magnetization Broyden mixing: rms(total) = 0.25252E-03 rms(broyden)= 0.25209E-03 rms(prec ) = 0.27451E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6856 8.5335 5.6513 2.9344 2.3335 2.0052 2.0052 1.9435 1.3014 1.3014 1.0941 1.0941 1.0925 1.0925 0.9566 0.9566 0.8600 0.8600 0.9113 0.9113 0.7355 0.7355 0.5971 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.19114547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14843588 PAW double counting = 18933.95810039 -18789.51010430 entropy T*S EENTRO = 0.03939378 eigenvalues EBANDS = -2146.92006925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71758452 eV energy without entropy = -383.75697829 energy(sigma->0) = -383.73071578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.4467138E-04 (-0.1572052E-06) number of electron 184.0000034 magnetization augmentation part 6.1572753 magnetization Broyden mixing: rms(total) = 0.16425E-03 rms(broyden)= 0.16386E-03 rms(prec ) = 0.18052E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7102 8.6255 5.8780 3.2412 2.5384 2.2107 2.2107 1.4599 1.4599 1.2778 1.2778 1.0995 1.0995 1.1698 1.1698 0.9938 0.9225 0.9225 0.8371 0.8371 0.8470 0.7657 0.7657 0.5973 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.20117795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14877658 PAW double counting = 18934.05263073 -18789.60468946 entropy T*S EENTRO = 0.03940262 eigenvalues EBANDS = -2146.91037618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71762919 eV energy without entropy = -383.75703181 energy(sigma->0) = -383.73076340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2565518E-04 (-0.1012281E-06) number of electron 184.0000034 magnetization augmentation part 6.1572654 magnetization Broyden mixing: rms(total) = 0.97066E-04 rms(broyden)= 0.96970E-04 rms(prec ) = 0.10785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7124 8.6844 5.9995 3.4154 2.5131 2.0491 2.0491 1.8850 1.8850 1.3082 1.3082 1.0953 1.0953 1.1497 1.1497 1.1207 0.9282 0.9282 0.8450 0.8450 0.8341 0.7697 0.7697 0.7484 0.5973 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.20510871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14881268 PAW double counting = 18933.97622774 -18789.52829406 entropy T*S EENTRO = 0.03940087 eigenvalues EBANDS = -2146.90649783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71765484 eV energy without entropy = -383.75705572 energy(sigma->0) = -383.73078847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1303665E-04 (-0.5153773E-07) number of electron 184.0000034 magnetization augmentation part 6.1572627 magnetization Broyden mixing: rms(total) = 0.10604E-03 rms(broyden)= 0.10579E-03 rms(prec ) = 0.11528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7355 8.6976 6.3186 3.6608 2.5992 2.4270 2.4270 1.9568 1.2857 1.2857 1.0929 1.0929 1.1992 1.1992 1.2827 1.2827 1.0541 1.0541 0.8555 0.8555 0.8897 0.8897 0.7753 0.7660 0.7660 0.5973 0.3094 0.2389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.20675096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14882292 PAW double counting = 18933.94565218 -18789.49773333 entropy T*S EENTRO = 0.03939650 eigenvalues EBANDS = -2146.90485965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71766788 eV energy without entropy = -383.75706438 energy(sigma->0) = -383.73080005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.9313459E-05 (-0.3193696E-07) number of electron 184.0000034 magnetization augmentation part 6.1572627 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.51609887 -Hartree energ DENC = -21750.20966853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14888758 PAW double counting = 18933.96360872 -18789.51569786 entropy T*S EENTRO = 0.03939653 eigenvalues EBANDS = -2146.90200809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71767719 eV energy without entropy = -383.75707372 energy(sigma->0) = -383.73080937 -------------------------------------------------------------------------------------------------------- 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 -57.2947 2 -57.3042 3 -57.4217 4 -57.9477 5 -57.8605 6 -58.2679 7 -92.9547 8 -93.0059 9 -93.1350 10 -92.9420 11 -92.9104 12 -93.5607 13 -93.8357 14 -93.4048 15 -92.9996 16 -93.1689 17 -79.2635 18 -79.7277 19 -79.9466 20 -79.5761 21 -80.0133 22 -80.1219 23 -80.7761 24 -80.5221 25 -72.0841 26 -72.2917 27 -72.4529 28 -72.1798 29 -72.6992 30 -72.3273 31 -41.3936 32 -41.3106 33 -43.3546 34 -41.1196 35 -41.0818 36 -41.1414 37 -41.2464 38 -41.2241 39 -41.2254 40 -44.2634 41 -43.7867 42 -39.9025 43 -39.8154 44 -39.9629 45 -39.9554 46 -39.8750 47 -39.9248 48 -42.9990 49 -43.0212 50 -43.1319 51 -43.1492 52 -42.0469 53 -41.9689 54 -43.9075 55 -41.6562 56 -41.6190 57 -41.6965 58 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along one line pseudopotential strength for first ion, spin component: 1 10.162 13.513 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.513 17.967 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.301 -0.002 0.001 8.417 0.004 -0.002 -0.003 -0.004 -0.002 -4.297 -0.002 0.004 8.408 0.003 -0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.003 8.406 -0.002 -0.003 8.417 0.004 -0.002 -18.605 -0.008 0.004 0.009 0.012 0.004 8.408 0.003 -0.008 -18.588 -0.006 0.005 0.006 -0.002 0.003 8.406 0.004 -0.006 -18.583 total augmentation occupancy for first ion, spin component: 1 7.258 -3.075 0.059 -0.174 -0.109 0.008 -0.027 -0.017 -3.075 1.328 -0.043 0.140 0.081 -0.004 0.015 0.009 0.059 -0.043 1.593 -0.001 -0.000 0.139 0.005 -0.003 -0.174 0.140 -0.001 1.596 -0.005 0.005 0.129 0.003 -0.109 0.081 -0.000 -0.005 1.596 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4856.11030 5107.39334 5443.00005 2073.28270 919.60927 -2145.30446 Hartree 6623.33404 7178.04563 7948.83013 1798.01235 749.90487 -1964.65013 E(xc) -723.02025 -723.73057 -724.90774 0.69323 0.41275 -0.18412 Local -13413.60940-14262.11964-15428.48928 -3844.17123 -1642.70849 4114.79087 n-local -64.85593 -63.06239 -66.77934 0.72014 0.49535 0.44296 augment 8.16683 9.81737 13.59678 -1.46531 -1.07261 -0.19107 Kinetic 2689.12992 2729.70495 2790.16395 -27.00217 -26.45607 -5.02725 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.9817427 -11.1885633 -11.8227029 0.0697048 0.1850639 -0.1232011 in kB -2.1329863 -1.9917847 -2.1046741 0.0124088 0.0329450 -0.0219322 external PRESSURE = -2.0764817 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 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.108E+03 -.271E+02 0.114E+03 -.106E+03 0.265E+02 -.111E+03 -.144E+01 0.660E+00 -.303E+01 0.356E-04 -.305E-04 -.110E-03 -.667E+01 0.156E+03 -.726E+02 0.555E+01 -.153E+03 0.717E+02 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-.251E+02 0.777E+02 0.551E+02 0.284E+02 -.292E+01 -.579E+01 -.327E+01 -.271E-04 -.246E-04 -.486E-05 -.469E+02 0.520E+01 0.874E+02 0.475E+02 -.483E+01 -.946E+02 -.683E+00 -.369E+00 0.719E+01 -.312E-04 0.522E-05 0.246E-04 0.580E+02 -.422E+01 0.622E+02 -.627E+02 0.742E+01 -.664E+02 0.479E+01 -.323E+01 0.425E+01 0.876E-04 -.530E-04 0.823E-04 -.323E+02 0.784E+02 0.510E+02 0.359E+02 -.835E+02 -.545E+02 -.363E+01 0.507E+01 0.352E+01 -.896E-04 0.121E-03 0.665E-04 ----------------------------------------------------------------------------------------------- -.104E+03 -.625E+02 0.563E+01 0.213E-13 -.185E-12 0.128E-12 0.104E+03 0.626E+02 -.561E+01 0.695E-03 -.174E-02 -.369E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.74686 10.93078 6.20992 0.020334 0.005467 -0.010395 10.60656 8.69729 8.39126 0.022474 -0.026729 0.016484 13.53197 9.54106 5.92787 0.001631 -0.006144 0.004700 18.97784 12.91999 5.23468 -0.011509 0.002474 0.002281 18.01473 11.03431 7.51998 -0.012545 0.002523 0.000327 19.35631 15.03014 7.53984 -0.001018 -0.004232 0.003249 10.04481 10.40252 7.87059 -0.118445 -0.012547 -0.042717 12.59688 11.14669 6.14665 0.026868 -0.004216 -0.005999 6.88373 10.45921 8.38102 -0.107110 -0.009752 0.038243 5.62230 8.73005 10.50787 -0.003965 0.003258 -0.018493 6.30878 7.54049 7.76978 0.001627 0.006410 -0.000417 17.68458 11.66940 5.79461 -0.014824 0.019248 0.013132 18.80904 14.68947 5.78307 -0.005669 0.005948 -0.003447 17.52125 9.17285 3.69357 -0.060345 0.000111 0.009677 16.59159 6.48632 4.69283 -0.172307 -0.187276 -0.184338 19.53694 7.10760 4.71773 -0.197054 -0.055446 0.080170 10.43851 11.53719 9.00834 -0.011802 0.017042 0.032347 8.39233 10.37480 7.76089 0.166303 0.005936 -0.032944 12.98520 11.83803 7.63329 0.008666 0.002364 0.017393 12.99554 12.17876 4.90652 0.008429 0.000600 0.005727 16.17353 12.37504 5.70598 -0.000753 -0.011807 -0.005675 17.71234 10.37845 4.78982 0.008763 -0.028774 -0.018688 17.16389 14.98614 5.61222 0.000999 -0.015438 0.006477 19.64023 15.67778 4.73395 -0.010592 -0.004948 -0.001012 6.29425 8.89608 8.89444 0.008431 0.010640 0.004656 6.12684 7.96219 6.11257 0.021237 0.003380 -0.007451 4.10915 9.51126 10.81061 0.015765 0.010738 0.005012 17.89231 7.61020 4.33866 0.243875 0.078416 0.007080 20.76465 8.02967 3.95222 0.051504 0.034783 -0.082680 15.86942 5.62102 3.38460 0.052020 0.054143 0.113848 10.44668 10.21537 5.42614 0.002482 -0.012933 -0.004039 10.27872 11.89704 5.95283 0.001874 0.007142 -0.001540 11.33656 11.90058 8.86868 0.033833 0.012976 -0.001924 10.34754 7.92524 7.65120 -0.011233 0.001411 -0.013463 10.13597 8.41798 9.34608 -0.015764 0.006651 0.005254 11.69652 8.67127 8.54208 -0.000550 0.003413 -0.000057 14.61583 9.72805 5.88399 -0.000065 -0.005212 0.006662 13.24617 9.05309 4.98354 0.002927 -0.005808 0.000702 13.34413 8.83131 6.74635 -0.000839 -0.002849 0.002538 13.90371 12.14246 7.72680 -0.010711 -0.006412 0.001825 13.95470 12.24379 4.73841 -0.000035 -0.002346 0.019282 6.83073 11.34197 9.58702 0.003698 -0.000023 -0.013085 6.01251 11.01940 7.30782 0.007704 0.001816 0.004799 5.42036 7.26782 10.72201 0.007730 0.012350 -0.003497 6.56906 9.31272 11.49860 0.006406 0.002904 -0.003644 7.60705 6.80773 7.85798 -0.009324 0.003502 -0.001746 5.17956 6.64963 8.17048 0.005664 0.008316 -0.002268 6.93781 8.25632 5.57328 -0.016715 -0.005819 0.009306 5.28791 8.43274 5.78171 0.002071 0.002837 -0.003058 4.08478 10.50338 11.03610 0.004785 -0.009309 -0.005154 3.26683 9.23365 10.31134 0.006158 0.000934 0.001886 19.97947 12.55177 5.51523 0.001422 -0.003867 0.001128 18.95452 12.93669 4.13001 -0.004818 -0.000362 -0.004087 16.23458 13.35630 5.63723 -0.004022 0.003528 -0.002682 18.97807 10.50311 7.56359 -0.002925 0.000629 0.003586 17.23143 10.32399 7.82566 -0.006505 0.003732 0.001366 18.04098 11.84626 8.26223 -0.009437 0.007671 -0.000297 19.19908 16.08554 7.81302 -0.001825 0.001262 -0.000073 20.42385 14.80155 7.68049 0.001989 -0.003243 -0.001592 18.78667 14.41914 8.25596 -0.003254 -0.003194 0.002819 16.85386 15.90386 5.56596 -0.008425 0.011823 -0.000377 20.18134 16.38929 5.10866 -0.002030 -0.002140 0.001259 16.09030 9.13254 3.26305 0.015971 0.006494 0.001719 18.39472 9.49573 2.52993 0.011943 -0.001409 -0.002844 17.18696 5.46896 5.60746 0.022566 -0.011764 0.019984 15.48500 7.23820 5.34094 -0.013224 0.016217 0.020008 19.81098 7.22867 6.18253 0.003324 0.006901 -0.021955 19.64926 5.67833 4.29747 0.012641 0.008483 -0.003449 21.16313 8.84552 4.40459 0.024509 0.038746 0.027273 20.85275 8.08893 2.94156 0.000377 -0.003384 -0.006442 15.20136 6.08627 2.77341 0.032969 -0.021582 0.013190 16.39387 4.91172 2.87644 -0.022331 0.035744 0.006141 ----------------------------------------------------------------------------------- total drift: 0.012999 0.093796 0.011697 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7176771931 eV energy without entropy= -383.7570737205 energy(sigma->0) = -383.73080937 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.505 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.957 0.332 1.955 8 0.673 0.960 0.316 1.950 9 0.673 0.966 0.276 1.915 10 0.679 0.981 0.235 1.894 11 0.679 0.980 0.236 1.896 12 0.664 0.956 0.334 1.954 13 0.672 0.959 0.317 1.948 14 0.671 0.965 0.278 1.915 15 0.678 0.983 0.237 1.899 16 0.679 0.979 0.238 1.896 17 1.245 2.947 0.011 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.945 0.010 4.199 20 1.246 2.941 0.011 4.198 21 1.243 2.945 0.010 4.198 22 1.230 2.990 0.004 4.224 23 1.241 2.954 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.962 2.240 0.014 3.215 27 0.964 2.231 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.960 2.245 0.014 3.219 30 0.962 2.235 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 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 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.161 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 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 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 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508475. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7997. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 318.877 User time (sec): 314.119 System time (sec): 4.759 Elapsed time (sec): 319.224 Maximum memory used (kb): 2877628. Average memory used (kb): N/A Minor page faults: 249083 Major page faults: 0 Voluntary context switches: 4349