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 04:12:00 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 0.436 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 0.314- 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 0.287- 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) 0.358224200 0.546535510 0.414003640 0.353547050 0.434866810 0.559414450 0.451063340 0.477054330 0.395196950 0.632591240 0.646005890 0.348981100 0.600487110 0.551718890 0.501333750 0.645210010 0.751507970 0.502658810 0.334841800 0.520132740 0.524704140 0.419906120 0.557332240 0.409775080 0.229461470 0.523000300 0.558720990 0.187418340 0.436490570 0.700544980 0.210297550 0.377006900 0.517988960 0.589487330 0.583461980 0.386301770 0.626967430 0.734468240 0.385535720 0.584043560 0.458617560 0.246247980 0.553057220 0.324327670 0.312860720 0.651237130 0.355388280 0.314487600 0.347945180 0.576854480 0.600552320 0.279736220 0.518736950 0.517389940 0.432832110 0.591893930 0.508887000 0.433177870 0.608935930 0.327111980 0.539113730 0.618755900 0.380394340 0.590411520 0.518934520 0.319332050 0.572128020 0.749307790 0.374151930 0.654671120 0.783889990 0.315596520 0.209806210 0.444792120 0.592963300 0.204228360 0.398113640 0.407501990 0.136973110 0.475564520 0.720700960 0.596411500 0.380517720 0.289231640 0.692155310 0.401484030 0.263484290 0.528980940 0.281054890 0.225648600 0.348225790 0.510766510 0.361740100 0.342627320 0.594850090 0.396852710 0.377888080 0.595028530 0.591244430 0.344916580 0.396260880 0.510079610 0.337863570 0.420898580 0.623071220 0.389881460 0.433563360 0.569472890 0.487194660 0.486396830 0.392270490 0.441540580 0.452650050 0.332238080 0.444804110 0.441563170 0.449757560 0.463464250 0.607124680 0.515124320 0.465167080 0.612189870 0.315904390 0.227689910 0.567093540 0.639126750 0.200417420 0.550965540 0.487194620 0.180679890 0.363397940 0.714796480 0.218970030 0.465636490 0.766565430 0.253564700 0.340390150 0.523867800 0.172651760 0.332486110 0.544696740 0.231261330 0.412814180 0.371548170 0.176260860 0.421639800 0.385441620 0.136160320 0.525176050 0.735742490 0.108891230 0.461680030 0.687421280 0.665981760 0.627586690 0.367682600 0.631815760 0.646834260 0.275331810 0.541150580 0.667809600 0.375813820 0.632600820 0.525157320 0.504241100 0.574378770 0.516202040 0.521712310 0.601362880 0.592316290 0.550814260 0.639969490 0.804276730 0.520868420 0.680794930 0.740076920 0.512031780 0.626222080 0.720957140 0.550397370 0.561794380 0.795193780 0.371064380 0.672710660 0.819463620 0.340576980 0.536342030 0.456628320 0.217534660 0.613158350 0.474788620 0.168657380 0.572899840 0.273441640 0.373832080 0.516163090 0.361906460 0.356063110 0.660367510 0.361436350 0.412175230 0.654974710 0.283918340 0.286502460 0.705435680 0.442277930 0.293637740 0.695090760 0.404446720 0.196114450 0.506711120 0.304311650 0.184887930 0.546464060 0.245581170 0.191751170 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) 0.35822420 0.54653551 0.41400364 0.35354705 0.43486681 0.55941445 0.45106334 0.47705433 0.39519695 0.63259124 0.64600589 0.34898110 0.60048711 0.55171889 0.50133375 0.64521001 0.75150797 0.50265881 0.33484180 0.52013274 0.52470414 0.41990612 0.55733224 0.40977508 0.22946147 0.52300030 0.55872099 0.18741834 0.43649057 0.70054498 0.21029755 0.37700690 0.51798896 0.58948733 0.58346198 0.38630177 0.62696743 0.73446824 0.38553572 0.58404356 0.45861756 0.24624798 0.55305722 0.32432767 0.31286072 0.65123713 0.35538828 0.31448760 0.34794518 0.57685448 0.60055232 0.27973622 0.51873695 0.51738994 0.43283211 0.59189393 0.50888700 0.43317787 0.60893593 0.32711198 0.53911373 0.61875590 0.38039434 0.59041152 0.51893452 0.31933205 0.57212802 0.74930779 0.37415193 0.65467112 0.78388999 0.31559652 0.20980621 0.44479212 0.59296330 0.20422836 0.39811364 0.40750199 0.13697311 0.47556452 0.72070096 0.59641150 0.38051772 0.28923164 0.69215531 0.40148403 0.26348429 0.52898094 0.28105489 0.22564860 0.34822579 0.51076651 0.36174010 0.34262732 0.59485009 0.39685271 0.37788808 0.59502853 0.59124443 0.34491658 0.39626088 0.51007961 0.33786357 0.42089858 0.62307122 0.38988146 0.43356336 0.56947289 0.48719466 0.48639683 0.39227049 0.44154058 0.45265005 0.33223808 0.44480411 0.44156317 0.44975756 0.46346425 0.60712468 0.51512432 0.46516708 0.61218987 0.31590439 0.22768991 0.56709354 0.63912675 0.20041742 0.55096554 0.48719462 0.18067989 0.36339794 0.71479648 0.21897003 0.46563649 0.76656543 0.25356470 0.34039015 0.52386780 0.17265176 0.33248611 0.54469674 0.23126133 0.41281418 0.37154817 0.17626086 0.42163980 0.38544162 0.13616032 0.52517605 0.73574249 0.10889123 0.46168003 0.68742128 0.66598176 0.62758669 0.36768260 0.63181576 0.64683426 0.27533181 0.54115058 0.66780960 0.37581382 0.63260082 0.52515732 0.50424110 0.57437877 0.51620204 0.52171231 0.60136288 0.59231629 0.55081426 0.63996949 0.80427673 0.52086842 0.68079493 0.74007692 0.51203178 0.62622208 0.72095714 0.55039737 0.56179438 0.79519378 0.37106438 0.67271066 0.81946362 0.34057698 0.53634203 0.45662832 0.21753466 0.61315835 0.47478862 0.16865738 0.57289984 0.27344164 0.37383208 0.51616309 0.36190646 0.35606311 0.66036751 0.36143635 0.41217523 0.65497471 0.28391834 0.28650246 0.70543568 0.44227793 0.29363774 0.69509076 0.40444672 0.19611445 0.50671112 0.30431165 0.18488793 0.54646406 0.24558117 0.19175117 position of ions in cartesian coordinates (Angst): 10.74672600 10.93071020 6.21005460 10.60641150 8.69733620 8.39121675 13.53190020 9.54108660 5.92795425 18.97773720 12.92011780 5.23471650 18.01461330 11.03437780 7.52000625 19.35630030 15.03015940 7.53988215 10.04525400 10.40265480 7.87056210 12.59718360 11.14664480 6.14662620 6.88384410 10.46000600 8.38081485 5.62255020 8.72981140 10.50817470 6.30892650 7.54013800 7.76983440 17.68461990 11.66923960 5.79452655 18.80902290 14.68936480 5.78303580 17.52130680 9.17235120 3.69371970 16.59171660 6.48655340 4.69291080 19.53711390 7.10776560 4.71731400 10.43835540 11.53708960 9.00828480 8.39208660 10.37473900 7.76084910 12.98496330 11.83787860 7.63330500 12.99533610 12.17871860 4.90667970 16.17341190 12.37511800 5.70591510 17.71234560 10.37869040 4.78998075 17.16384060 14.98615580 5.61227895 19.64013360 15.67779980 4.73394780 6.29418630 8.89584240 8.89444950 6.12685080 7.96227280 6.11252985 4.10919330 9.51129040 10.81051440 17.89234500 7.61035440 4.33847460 20.76465930 8.02968060 3.95226435 15.86942820 5.62109780 3.38472900 10.44677370 10.21533020 5.42610150 10.27881960 11.89700180 5.95279065 11.33664240 11.90057060 8.86866645 10.34749740 7.92521760 7.65119415 10.13590710 8.41797160 9.34606830 11.69644380 8.67126720 8.54209335 14.61583980 9.72793660 5.88405735 13.24621740 9.05300100 4.98357120 13.34412330 8.83126340 6.74636340 13.90392750 12.14249360 7.72686480 13.95501240 12.24379740 4.73856585 6.83069730 11.34187080 9.58690125 6.01252260 11.01931080 7.30791930 5.42039670 7.26795880 10.72194720 6.56910090 9.31272980 11.49848145 7.60694100 6.80780300 7.85801700 5.17955280 6.64972220 8.17045110 6.93783990 8.25628360 5.57322255 5.28782580 8.43279600 5.78162430 4.08480960 10.50352100 11.03613735 3.26673690 9.23360060 10.31131920 19.97945280 12.55173380 5.51523900 18.95447280 12.93668520 4.12997715 16.23451740 13.35619200 5.63720730 18.97802460 10.50314640 7.56361650 17.23136310 10.32404080 7.82568465 18.04088640 11.84632580 8.26221390 19.19908470 16.08553460 7.81302630 20.42384790 14.80153840 7.68047670 18.78666240 14.41914280 8.25596055 16.85383140 15.90387560 5.56596570 20.18131980 16.38927240 5.10865470 16.09026090 9.13256640 3.26301990 18.39475050 9.49577240 2.52986070 17.18699520 5.46883280 5.60748120 15.48489270 7.23812920 5.34094665 19.81102530 7.22872700 6.18262845 19.64924130 5.67836680 4.29753690 21.16307040 8.84555860 4.40456610 20.85272280 8.08893440 2.94171675 15.20133360 6.08623300 2.77331895 16.39392180 4.91162340 2.87626755 -------------------------------------------------------------------------------------------------------- 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 4239 (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) : 0.1509513E+04 (-0.4351422E+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 = 15406.49160346 -Hartree energ DENC = -20924.97946448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78456986 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00286645 eigenvalues EBANDS = -1041.63119596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.51259862 eV energy without entropy = 1509.51546507 energy(sigma->0) = 1509.51355410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256577E+04 (-0.1178751E+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 = 15406.49160346 -Hartree energ DENC = -20924.97946448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78456986 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03745719 eigenvalues EBANDS = -2298.24826362 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.93585459 eV energy without entropy = 252.89839740 energy(sigma->0) = 252.92336886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080791E+03 (-0.6042091E+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 = 15406.49160346 -Hartree energ DENC = -20924.97946448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78456986 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01878504 eigenvalues EBANDS = -2906.30868693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.14324087 eV energy without entropy = -355.16202591 energy(sigma->0) = -355.14950255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7812003E+02 (-0.7779475E+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 = 15406.49160346 -Hartree energ DENC = -20924.97946448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78456986 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03353845 eigenvalues EBANDS = -2984.44347361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26327414 eV energy without entropy = -433.29681259 energy(sigma->0) = -433.27445362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1841069E+01 (-0.1838048E+01) number of electron 184.0000040 magnetization augmentation part 8.2893329 magnetization Broyden mixing: rms(total) = 0.42609E+01 rms(broyden)= 0.42583E+01 rms(prec ) = 0.44206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -20924.97946448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78456986 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03396317 eigenvalues EBANDS = -2986.28496696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10434277 eV energy without entropy = -435.13830594 energy(sigma->0) = -435.11566382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4590569E+02 (-0.1491430E+02) number of electron 184.0000035 magnetization augmentation part 6.4042970 magnetization Broyden mixing: rms(total) = 0.20817E+01 rms(broyden)= 0.20810E+01 rms(prec ) = 0.21193E+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 = 15406.49160346 -Hartree energ DENC = -21351.31668837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11264978 PAW double counting = 10127.05883745 -9981.56732754 entropy T*S EENTRO = 0.03964261 eigenvalues EBANDS = -2534.25907537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19865239 eV energy without entropy = -389.23829500 energy(sigma->0) = -389.21186659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3459198E+01 (-0.1248352E+01) number of electron 184.0000034 magnetization augmentation part 6.1089749 magnetization Broyden mixing: rms(total) = 0.10370E+01 rms(broyden)= 0.10368E+01 rms(prec ) = 0.10616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 1.2903 1.2903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21491.23395331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31838948 PAW double counting = 15045.97376408 -14901.21393741 entropy T*S EENTRO = 0.04467736 eigenvalues EBANDS = -2398.36170323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.73945397 eV energy without entropy = -385.78413133 energy(sigma->0) = -385.75434643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1426166E+01 (-0.1895244E+00) number of electron 184.0000035 magnetization augmentation part 6.2052249 magnetization Broyden mixing: rms(total) = 0.42311E+00 rms(broyden)= 0.42304E+00 rms(prec ) = 0.44200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 2.2929 1.0816 1.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21562.69758855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29035301 PAW double counting = 17258.88005048 -17114.33927582 entropy T*S EENTRO = 0.04488204 eigenvalues EBANDS = -2329.22501826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31328803 eV energy without entropy = -384.35817006 energy(sigma->0) = -384.32824870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5296277E+00 (-0.1257684E+00) number of electron 184.0000034 magnetization augmentation part 6.1739964 magnetization Broyden mixing: rms(total) = 0.10858E+00 rms(broyden)= 0.10842E+00 rms(prec ) = 0.12692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 2.3193 1.0153 1.0153 0.9537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21645.56217287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55226486 PAW double counting = 18941.27890354 -18797.04709272 entropy T*S EENTRO = 0.02369152 eigenvalues EBANDS = -2249.76256367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78366028 eV energy without entropy = -383.80735180 energy(sigma->0) = -383.79155745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5856926E-01 (-0.1013651E-01) number of electron 184.0000034 magnetization augmentation part 6.1647401 magnetization Broyden mixing: rms(total) = 0.79596E-01 rms(broyden)= 0.79567E-01 rms(prec ) = 0.95945E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 2.2528 1.3565 0.9126 1.0717 1.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21662.10591808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.98999288 PAW double counting = 19005.71779859 -18861.45257856 entropy T*S EENTRO = 0.03170092 eigenvalues EBANDS = -2233.63939583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72509102 eV energy without entropy = -383.75679194 energy(sigma->0) = -383.73565799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3774174E-01 (-0.8917604E-02) number of electron 184.0000034 magnetization augmentation part 6.1665665 magnetization Broyden mixing: rms(total) = 0.48085E-01 rms(broyden)= 0.48035E-01 rms(prec ) = 0.63658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3345 2.1023 1.9106 1.0353 1.0353 0.9619 0.9619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21678.72232550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25177464 PAW double counting = 18987.68908641 -18843.34888002 entropy T*S EENTRO = 0.04109772 eigenvalues EBANDS = -2217.33141159 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68734928 eV energy without entropy = -383.72844700 energy(sigma->0) = -383.70104852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1535249E-01 (-0.5327649E-02) number of electron 184.0000034 magnetization augmentation part 6.1630994 magnetization Broyden mixing: rms(total) = 0.48685E-01 rms(broyden)= 0.48611E-01 rms(prec ) = 0.60164E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 2.1832 2.1832 1.0876 1.0876 0.7821 0.7821 0.6992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21694.76853833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56743069 PAW double counting = 18987.11259886 -18842.73897466 entropy T*S EENTRO = 0.04046488 eigenvalues EBANDS = -2201.61828729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67199679 eV energy without entropy = -383.71246167 energy(sigma->0) = -383.68548508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5158548E-02 (-0.3501467E-02) number of electron 184.0000034 magnetization augmentation part 6.1606722 magnetization Broyden mixing: rms(total) = 0.43128E-01 rms(broyden)= 0.42985E-01 rms(prec ) = 0.54449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 2.3845 2.3845 0.9819 0.9819 1.0927 1.0927 0.7818 0.3337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21701.96601721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67325467 PAW double counting = 18978.79657614 -18834.40352783 entropy T*S EENTRO = 0.03930128 eigenvalues EBANDS = -2194.53973435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66683824 eV energy without entropy = -383.70613952 energy(sigma->0) = -383.67993867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2257057E-02 (-0.1435734E-02) number of electron 184.0000034 magnetization augmentation part 6.1601035 magnetization Broyden mixing: rms(total) = 0.31382E-01 rms(broyden)= 0.31161E-01 rms(prec ) = 0.40138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3166 3.1779 2.5215 1.1398 1.1386 1.1386 0.9271 0.9271 0.5899 0.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21712.26819211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82790969 PAW double counting = 18967.10245830 -18822.68887409 entropy T*S EENTRO = 0.04159970 eigenvalues EBANDS = -2184.41279173 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66458118 eV energy without entropy = -383.70618089 energy(sigma->0) = -383.67844775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2075707E-02 (-0.3826475E-02) number of electron 184.0000034 magnetization augmentation part 6.1590669 magnetization Broyden mixing: rms(total) = 0.33680E-01 rms(broyden)= 0.33498E-01 rms(prec ) = 0.38633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 3.2314 2.5240 1.1400 1.1400 1.0000 1.0000 0.9159 0.9159 0.3939 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21727.84322417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04646287 PAW double counting = 18950.07322966 -18805.63109289 entropy T*S EENTRO = 0.03865284 eigenvalues EBANDS = -2169.08399426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66665689 eV energy without entropy = -383.70530973 energy(sigma->0) = -383.67954117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3689734E-02 (-0.2015217E-02) number of electron 184.0000034 magnetization augmentation part 6.1574491 magnetization Broyden mixing: rms(total) = 0.12868E-01 rms(broyden)= 0.12709E-01 rms(prec ) = 0.18065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 3.5469 2.4809 1.3471 1.3471 0.9471 0.9471 1.0775 1.0775 0.7309 0.3473 0.3015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21731.09760463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07848714 PAW double counting = 18945.90127855 -18801.46097429 entropy T*S EENTRO = 0.03906849 eigenvalues EBANDS = -2165.86391094 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67034663 eV energy without entropy = -383.70941511 energy(sigma->0) = -383.68336945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1259754E-01 (-0.2845992E-03) number of electron 184.0000034 magnetization augmentation part 6.1572933 magnetization Broyden mixing: rms(total) = 0.13194E-01 rms(broyden)= 0.13171E-01 rms(prec ) = 0.16225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 3.9674 2.4959 1.7533 1.3402 1.1788 0.9490 0.9490 1.0126 1.0126 0.8270 0.3366 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21738.60772365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12955901 PAW double counting = 18936.23730412 -18791.79411280 entropy T*S EENTRO = 0.03950908 eigenvalues EBANDS = -2158.42078899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68294417 eV energy without entropy = -383.72245325 energy(sigma->0) = -383.69611386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1140116E-01 (-0.7114522E-03) number of electron 184.0000034 magnetization augmentation part 6.1574173 magnetization Broyden mixing: rms(total) = 0.17317E-01 rms(broyden)= 0.17248E-01 rms(prec ) = 0.19384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5000 5.7586 2.6659 2.3859 1.3445 0.9690 0.9690 1.0857 1.0857 0.9045 0.9045 0.7724 0.3475 0.3067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21744.22370819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14951997 PAW double counting = 18928.74496249 -18784.29883940 entropy T*S EENTRO = 0.03900836 eigenvalues EBANDS = -2152.83859762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69434533 eV energy without entropy = -383.73335369 energy(sigma->0) = -383.70734812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6581880E-02 (-0.5744641E-03) number of electron 184.0000034 magnetization augmentation part 6.1575212 magnetization Broyden mixing: rms(total) = 0.57214E-02 rms(broyden)= 0.55936E-02 rms(prec ) = 0.64839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 5.9538 2.7269 2.3883 1.0077 1.0077 1.2351 1.1619 1.1619 0.8753 0.8753 0.8713 0.6615 0.3488 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21748.17084823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16242315 PAW double counting = 18923.67080110 -18779.22168949 entropy T*S EENTRO = 0.03933923 eigenvalues EBANDS = -2148.91426204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70092721 eV energy without entropy = -383.74026644 energy(sigma->0) = -383.71404029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3606912E-02 (-0.6688439E-04) number of electron 184.0000034 magnetization augmentation part 6.1572852 magnetization Broyden mixing: rms(total) = 0.45726E-02 rms(broyden)= 0.45660E-02 rms(prec ) = 0.53674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4594 6.0884 2.8811 2.4610 1.2331 1.2331 1.2320 1.0094 1.0094 0.8996 0.8996 0.8576 0.8576 0.5740 0.3482 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21748.79683554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16221448 PAW double counting = 18925.99197212 -18781.54359463 entropy T*S EENTRO = 0.03913621 eigenvalues EBANDS = -2148.29073582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70453412 eV energy without entropy = -383.74367033 energy(sigma->0) = -383.71757952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4399318E-02 (-0.2318165E-04) number of electron 184.0000034 magnetization augmentation part 6.1569915 magnetization Broyden mixing: rms(total) = 0.21934E-02 rms(broyden)= 0.21869E-02 rms(prec ) = 0.28096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 6.7247 3.1446 2.4407 1.4871 1.4871 1.3619 0.9894 0.9894 1.0063 1.0063 0.8586 0.7720 0.7475 0.7475 0.3482 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21749.34492474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15884672 PAW double counting = 18932.00816917 -18787.56103501 entropy T*S EENTRO = 0.03924786 eigenvalues EBANDS = -2147.74254650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70893344 eV energy without entropy = -383.74818130 energy(sigma->0) = -383.72201606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4169410E-02 (-0.2324365E-04) number of electron 184.0000034 magnetization augmentation part 6.1569183 magnetization Broyden mixing: rms(total) = 0.21834E-02 rms(broyden)= 0.21806E-02 rms(prec ) = 0.25248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6149 7.4419 3.7970 2.4215 2.4215 1.3078 0.9836 0.9836 1.1411 1.1411 0.9388 0.9388 0.9215 0.8618 0.8618 0.6363 0.3482 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21749.90144553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15178432 PAW double counting = 18935.27989618 -18790.83208266 entropy T*S EENTRO = 0.03921779 eigenvalues EBANDS = -2147.18378201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71310285 eV energy without entropy = -383.75232064 energy(sigma->0) = -383.72617545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2380047E-02 (-0.1640937E-04) number of electron 184.0000034 magnetization augmentation part 6.1568288 magnetization Broyden mixing: rms(total) = 0.96658E-03 rms(broyden)= 0.95912E-03 rms(prec ) = 0.11581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6474 7.7897 4.1740 2.4916 2.4916 1.2654 1.2654 1.0908 1.0908 1.0339 1.0339 1.0582 1.0582 0.8599 0.8205 0.8205 0.6542 0.3066 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21750.15189800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14674552 PAW double counting = 18936.10550039 -18791.65707089 entropy T*S EENTRO = 0.03928017 eigenvalues EBANDS = -2146.93134915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71548290 eV energy without entropy = -383.75476307 energy(sigma->0) = -383.72857629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8467258E-03 (-0.5411417E-05) number of electron 184.0000034 magnetization augmentation part 6.1567965 magnetization Broyden mixing: rms(total) = 0.13619E-02 rms(broyden)= 0.13595E-02 rms(prec ) = 0.14911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6463 7.9573 4.2754 2.5666 2.5666 1.4759 1.4759 0.9913 0.9913 1.1022 1.1022 1.1729 0.9041 0.9041 0.8450 0.8450 0.8008 0.6483 0.3482 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21750.18151433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14476584 PAW double counting = 18934.67004870 -18790.22140011 entropy T*S EENTRO = 0.03931471 eigenvalues EBANDS = -2146.90085348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71632962 eV energy without entropy = -383.75564433 energy(sigma->0) = -383.72943453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.4447915E-03 (-0.1607071E-05) number of electron 184.0000034 magnetization augmentation part 6.1568452 magnetization Broyden mixing: rms(total) = 0.69266E-03 rms(broyden)= 0.69056E-03 rms(prec ) = 0.77186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7105 8.3222 4.9202 2.6083 2.6083 1.7593 1.7593 1.3142 1.0563 1.0563 1.0209 1.0209 1.0317 1.0317 0.8494 0.8494 0.8449 0.8449 0.6567 0.3482 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21750.16172964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14319337 PAW double counting = 18933.34311014 -18788.89420974 entropy T*S EENTRO = 0.03928634 eigenvalues EBANDS = -2146.91973395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71677441 eV energy without entropy = -383.75606075 energy(sigma->0) = -383.72986986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.3138657E-03 (-0.3413100E-05) number of electron 184.0000034 magnetization augmentation part 6.1569819 magnetization Broyden mixing: rms(total) = 0.86695E-03 rms(broyden)= 0.86356E-03 rms(prec ) = 0.94089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6359 8.3114 4.9298 2.6028 2.6028 1.7714 1.7714 1.3037 1.0519 1.0519 1.0194 1.0194 1.0277 1.0277 0.8491 0.8491 0.8375 0.8375 0.6579 0.3482 0.3066 0.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21750.17011713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14243379 PAW double counting = 18933.30774247 -18788.85878151 entropy T*S EENTRO = 0.03924808 eigenvalues EBANDS = -2146.91092304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71708828 eV energy without entropy = -383.75633636 energy(sigma->0) = -383.73017097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.1857219E-04 (-0.2515012E-06) number of electron 184.0000034 magnetization augmentation part 6.1569604 magnetization Broyden mixing: rms(total) = 0.63106E-03 rms(broyden)= 0.63096E-03 rms(prec ) = 0.69020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6787 8.4795 5.2414 2.9301 2.5837 1.9442 1.1167 1.1167 1.3066 1.0459 1.0459 1.1248 1.1248 1.0261 1.0261 0.9808 0.9808 0.8426 0.8426 0.8644 0.6527 0.3482 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21750.18016131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14279812 PAW double counting = 18933.50495562 -18789.05611321 entropy T*S EENTRO = 0.03925151 eigenvalues EBANDS = -2146.90114664 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71710685 eV energy without entropy = -383.75635837 energy(sigma->0) = -383.73019069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1024271E-03 (-0.5718673E-06) number of electron 184.0000034 magnetization augmentation part 6.1568671 magnetization Broyden mixing: rms(total) = 0.22134E-03 rms(broyden)= 0.21952E-03 rms(prec ) = 0.25728E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6870 8.5155 5.6377 3.1402 2.5610 2.2332 1.3193 1.3193 1.0761 1.0761 1.1834 1.1504 1.1504 0.9805 0.9805 0.3066 0.3482 0.8437 0.8437 0.9308 0.9308 0.8114 0.8114 0.6509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21750.19659048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14319215 PAW double counting = 18933.49265737 -18789.04393844 entropy T*S EENTRO = 0.03925959 eigenvalues EBANDS = -2146.88509852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71720928 eV energy without entropy = -383.75646887 energy(sigma->0) = -383.73029581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5866633E-04 (-0.3694062E-06) number of electron 184.0000034 magnetization augmentation part 6.1568469 magnetization Broyden mixing: rms(total) = 0.32214E-03 rms(broyden)= 0.32053E-03 rms(prec ) = 0.34432E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6781 8.5716 5.8170 3.2822 2.3686 2.3686 1.4608 1.4608 0.9697 0.9697 1.2045 1.2045 0.9992 0.9992 1.2028 0.9519 0.9519 0.3066 0.3482 0.9650 0.8441 0.8441 0.7687 0.7687 0.6467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21750.20883479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14348208 PAW double counting = 18933.55020220 -18789.10150272 entropy T*S EENTRO = 0.03927089 eigenvalues EBANDS = -2146.87319467 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71726795 eV energy without entropy = -383.75653884 energy(sigma->0) = -383.73035824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2571920E-04 (-0.6565869E-07) number of electron 184.0000034 magnetization augmentation part 6.1568477 magnetization Broyden mixing: rms(total) = 0.22677E-03 rms(broyden)= 0.22675E-03 rms(prec ) = 0.24492E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7585 8.7334 6.2436 3.9908 2.5961 2.5961 2.1604 1.1972 1.1972 1.2892 1.2892 1.0483 1.0483 1.1099 1.1099 0.9953 0.9953 0.3066 0.3482 0.9047 0.8598 0.8448 0.8448 0.8016 0.8016 0.6508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21750.21201768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14351090 PAW double counting = 18933.69310447 -18789.24439868 entropy T*S EENTRO = 0.03926740 eigenvalues EBANDS = -2146.87006914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71729366 eV energy without entropy = -383.75656107 energy(sigma->0) = -383.73038280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.3524317E-04 (-0.3472720E-06) number of electron 184.0000034 magnetization augmentation part 6.1568965 magnetization Broyden mixing: rms(total) = 0.26066E-03 rms(broyden)= 0.26000E-03 rms(prec ) = 0.26958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7267 8.7566 6.3350 4.0728 2.6137 2.6137 2.1112 1.1438 1.1438 1.4127 1.4127 1.0566 1.0566 1.0420 1.0420 0.3066 0.3482 1.0283 1.0283 0.8777 0.8777 0.8267 0.8267 0.8779 0.7616 0.6797 0.6412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21750.21403451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14329494 PAW double counting = 18933.79790444 -18789.34913359 entropy T*S EENTRO = 0.03926205 eigenvalues EBANDS = -2146.86793130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71732891 eV energy without entropy = -383.75659095 energy(sigma->0) = -383.73041626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2818662E-05 (-0.6431659E-07) number of electron 184.0000034 magnetization augmentation part 6.1568965 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15406.49160346 -Hartree energ DENC = -21750.21663733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14336833 PAW double counting = 18933.79062849 -18789.34186215 entropy T*S EENTRO = 0.03926167 eigenvalues EBANDS = -2146.86539980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71733173 eV energy without entropy = -383.75659340 energy(sigma->0) = -383.73041895 -------------------------------------------------------------------------------------------------------- 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 -57.2957 2 -57.3056 3 -57.4232 4 -57.9474 5 -57.8601 6 -58.2670 7 -92.9560 8 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-.363E+01 0.506E+01 0.352E+01 0.453E-04 -.214E-04 -.555E-04 ----------------------------------------------------------------------------------------------- -.103E+03 -.625E+02 0.555E+01 -.234E-12 0.142E-12 -.114E-12 0.103E+03 0.626E+02 -.554E+01 -.684E-03 -.102E-02 -.142E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.74673 10.93071 6.21005 0.030249 0.006099 -0.016521 10.60641 8.69734 8.39122 0.027219 -0.028764 0.017738 13.53190 9.54109 5.92795 0.006408 -0.010037 0.001474 18.97774 12.92012 5.23472 -0.007462 -0.003348 -0.000125 18.01461 11.03438 7.52001 -0.009249 0.000931 -0.000483 19.35630 15.03016 7.53988 -0.000457 -0.005721 0.001017 10.04525 10.40265 7.87056 -0.142783 -0.021065 -0.047223 12.59718 11.14664 6.14663 0.013674 -0.007017 -0.003346 6.88384 10.46001 8.38081 -0.113189 -0.037728 0.044095 5.62255 8.72981 10.50817 -0.011350 0.011974 -0.031287 6.30893 7.54014 7.76983 -0.003404 0.019258 -0.001853 17.68462 11.66924 5.79453 -0.022539 0.028682 0.019823 18.80902 14.68936 5.78304 -0.007288 0.011263 -0.001000 17.52131 9.17235 3.69372 -0.064016 0.025403 0.006759 16.59172 6.48655 4.69291 -0.177262 -0.197796 -0.188374 19.53711 7.10777 4.71731 -0.203377 -0.061577 0.097265 10.43836 11.53709 9.00828 0.002043 0.026965 0.035898 8.39209 10.37474 7.76085 0.189052 0.008224 -0.035184 12.98496 11.83788 7.63331 0.033588 0.011449 0.022786 12.99534 12.17872 4.90668 0.034420 0.005408 -0.002704 16.17341 12.37512 5.70592 0.002066 -0.022032 -0.004761 17.71235 10.37869 4.78998 0.007835 -0.048004 -0.033629 17.16384 14.98616 5.61228 0.001804 -0.015906 0.006435 19.64013 15.67780 4.73395 -0.009702 -0.004293 -0.000853 6.29419 8.89584 8.89445 0.013609 0.025560 0.003592 6.12685 7.96227 6.11253 0.018977 0.001839 -0.004488 4.10919 9.51129 10.81051 0.016405 0.012513 0.005640 17.89235 7.61035 4.33847 0.249952 0.069120 0.012759 20.76466 8.02968 3.95226 0.056409 0.038392 -0.084495 15.86943 5.62110 3.38473 0.056354 0.048219 0.106989 10.44677 10.21533 5.42610 0.001940 -0.012519 -0.002385 10.27882 11.89700 5.95279 0.001206 0.007890 -0.001397 11.33664 11.90057 8.86867 0.023983 0.009567 0.000117 10.34750 7.92522 7.65119 -0.011597 0.002221 -0.013670 10.13591 8.41797 9.34607 -0.016136 0.007378 0.004887 11.69644 8.67127 8.54209 -0.002343 0.003095 -0.000247 14.61584 9.72794 5.88406 -0.001414 -0.005402 0.006772 13.24622 9.05300 4.98357 0.003008 -0.004468 0.002344 13.34412 8.83126 6.74636 -0.001360 -0.002725 0.003235 13.90393 12.14249 7.72686 -0.032930 -0.013539 0.000136 13.95501 12.24380 4.73857 -0.022545 -0.003354 0.022796 6.83070 11.34187 9.58690 0.003509 0.005431 -0.007946 6.01252 11.01931 7.30792 0.003212 0.006176 -0.000337 5.42040 7.26796 10.72195 0.007298 0.006002 -0.001027 6.56910 9.31273 11.49848 0.009617 0.004332 0.000578 7.60694 6.80780 7.85802 -0.003349 -0.000815 -0.001770 5.17955 6.64972 8.17045 0.004283 0.005245 -0.001780 6.93784 8.25628 5.57322 -0.016674 -0.005408 0.009006 5.28783 8.43280 5.78162 0.005622 0.001099 -0.001198 4.08481 10.50352 11.03614 0.004796 -0.014942 -0.006668 3.26674 9.23360 10.31132 0.010334 0.002271 0.003664 19.97945 12.55173 5.51524 -0.001572 -0.002331 0.000424 18.95447 12.93669 4.12998 -0.004976 -0.000117 -0.002022 16.23452 13.35619 5.63721 -0.003361 0.011315 -0.003122 18.97802 10.50315 7.56362 -0.005051 0.001795 0.003761 17.23136 10.32404 7.82568 -0.007137 0.003252 0.001653 18.04089 11.84633 8.26221 -0.009459 0.008528 0.000425 19.19908 16.08553 7.81303 -0.002023 0.002221 0.000102 20.42385 14.80154 7.68048 0.001888 -0.003137 -0.001348 18.78666 14.41914 8.25596 -0.003524 -0.003466 0.003401 16.85383 15.90388 5.56597 -0.008059 0.011915 -0.000357 20.18132 16.38927 5.10865 -0.002777 -0.003091 0.000947 16.09026 9.13257 3.26302 0.018044 0.006092 0.003043 18.39475 9.49577 2.52986 0.009974 -0.002571 0.000814 17.18700 5.46883 5.60748 0.022430 -0.008527 0.018699 15.48489 7.23813 5.34095 -0.012201 0.017573 0.020620 19.81103 7.22873 6.18263 0.001858 0.006642 -0.029482 19.64924 5.67837 4.29754 0.012753 0.008862 -0.004901 21.16307 8.84556 4.40457 0.025158 0.039849 0.028347 20.85272 8.08893 2.94172 0.001590 -0.002799 -0.012113 15.20133 6.08623 2.77332 0.035827 -0.022381 0.016474 16.39392 4.91162 2.87627 -0.027826 0.044827 0.013579 ----------------------------------------------------------------------------------- total drift: 0.012099 0.093473 0.011887 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7173317267 eV energy without entropy= -383.7565934009 energy(sigma->0) = -383.73041895 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.317 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 4.202 18 1.233 2.979 0.004 4.217 19 1.243 2.945 0.010 4.199 20 1.246 2.941 0.011 4.197 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 2.239 0.014 3.215 27 0.964 2.231 0.014 3.209 28 0.974 2.198 0.006 3.178 29 0.960 2.246 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 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.147 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): 319.711 User time (sec): 314.166 System time (sec): 5.545 Elapsed time (sec): 319.786 Maximum memory used (kb): 2895444. Average memory used (kb): N/A Minor page faults: 241959 Major page faults: 0 Voluntary context switches: 4751