vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:35:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.362 0.556 0.413- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.358 0.444 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.455 0.487 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.629 0.636 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.597 0.542 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.641 0.742 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.339 0.530 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.424 0.567 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.233 0.532 0.558- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.191 0.446 0.700- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.214 0.387 0.517- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.586 0.574 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.623 0.725 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.580 0.449 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.549 0.315 0.313- 66 1.49 65 1.49 30 1.72 28 1.77 16 0.647 0.346 0.315- 67 1.49 68 1.49 29 1.72 28 1.75 17 0.352 0.586 0.600- 33 0.98 7 1.66 18 0.284 0.528 0.517- 9 1.64 7 1.65 19 0.436 0.602 0.508- 40 0.97 8 1.69 20 0.436 0.619 0.326- 41 0.98 8 1.66 21 0.536 0.610 0.382- 54 0.99 12 1.67 22 0.587 0.509 0.320- 12 1.64 14 1.64 23 0.568 0.740 0.375- 61 0.97 13 1.68 24 0.651 0.774 0.316- 62 0.97 13 1.66 25 0.214 0.454 0.592- 9 1.75 10 1.76 11 1.76 26 0.208 0.408 0.407- 48 1.02 49 1.02 11 1.72 27 0.141 0.485 0.720- 50 1.02 51 1.02 10 1.73 28 0.593 0.371 0.290- 14 1.73 16 1.75 15 1.77 29 0.688 0.392 0.264- 70 1.02 69 1.02 16 1.72 30 0.525 0.272 0.227- 72 1.02 71 1.02 15 1.72 31 0.352 0.521 0.361- 1 1.10 32 0.346 0.605 0.396- 1 1.10 33 0.382 0.605 0.590- 17 0.98 34 0.349 0.406 0.509- 2 1.10 35 0.342 0.431 0.622- 2 1.10 36 0.394 0.443 0.569- 2 1.10 37 0.491 0.496 0.391- 3 1.10 38 0.445 0.462 0.331- 3 1.10 39 0.448 0.451 0.449- 3 1.10 40 0.467 0.616 0.514- 19 0.97 41 0.468 0.620 0.314- 20 0.98 42 0.231 0.577 0.638- 9 1.49 43 0.204 0.561 0.487- 9 1.49 44 0.184 0.373 0.714- 10 1.49 45 0.223 0.475 0.766- 10 1.49 46 0.257 0.350 0.523- 11 1.49 47 0.177 0.342 0.544- 11 1.49 48 0.235 0.422 0.371- 26 1.02 49 0.180 0.431 0.385- 26 1.02 50 0.140 0.535 0.735- 27 1.02 51 0.113 0.471 0.686- 27 1.02 52 0.662 0.618 0.368- 4 1.10 53 0.628 0.637 0.276- 4 1.11 54 0.538 0.659 0.377- 21 0.99 55 0.629 0.515 0.505- 5 1.10 56 0.571 0.506 0.522- 5 1.10 57 0.598 0.583 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.730 0.513- 6 1.10 60 0.622 0.711 0.551- 6 1.10 61 0.558 0.786 0.372- 23 0.97 62 0.669 0.810 0.341- 24 0.97 63 0.533 0.447 0.218- 14 1.49 64 0.609 0.465 0.170- 14 1.49 65 0.569 0.264 0.375- 15 1.49 66 0.512 0.353 0.357- 15 1.49 67 0.657 0.352 0.413- 16 1.49 68 0.651 0.274 0.287- 16 1.49 69 0.702 0.433 0.295- 29 1.02 70 0.691 0.395 0.197- 29 1.02 71 0.503 0.295 0.186- 30 1.02 72 0.543 0.236 0.193- 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) 0.361943390 0.556244710 0.413230800 0.357520930 0.444414860 0.558656280 0.454664470 0.486644830 0.394249550 0.628951840 0.636426100 0.349702430 0.596809570 0.541970840 0.502044750 0.641409270 0.741904960 0.503431000 0.338564540 0.529657110 0.523823720 0.423556380 0.567039780 0.408807550 0.233182760 0.532480510 0.558250220 0.191089920 0.446023790 0.699866300 0.214095000 0.386631820 0.517266940 0.585938210 0.573913490 0.387139620 0.623288340 0.724883740 0.386225610 0.580188790 0.448941810 0.247143360 0.549040120 0.314519120 0.313438460 0.647217380 0.345578260 0.315384410 0.351752050 0.586420590 0.599976320 0.283752160 0.528068400 0.516839760 0.436468810 0.602021940 0.507739870 0.436401840 0.618697100 0.325898000 0.535848370 0.610267770 0.381680000 0.586539490 0.509421940 0.319979750 0.568409870 0.739698650 0.374735700 0.651077560 0.774182210 0.316378330 0.213568730 0.454341070 0.592380230 0.208031200 0.407863340 0.406871960 0.140670770 0.485101940 0.719989880 0.592782270 0.370959940 0.290088840 0.688332200 0.391798620 0.264175240 0.525186440 0.271532340 0.226690670 0.351935810 0.520507890 0.360945640 0.346356430 0.604570260 0.396235140 0.381622830 0.604763870 0.590352370 0.348822180 0.405812950 0.509306430 0.341793690 0.430594600 0.622328010 0.393827600 0.443181750 0.568619220 0.490717870 0.496324090 0.391162680 0.445110860 0.462311730 0.331200860 0.448476070 0.451093240 0.448841670 0.467281380 0.616281460 0.513925660 0.468416730 0.620182370 0.314484160 0.231498590 0.576640230 0.638482700 0.204311900 0.560556070 0.486583780 0.184393040 0.372946870 0.714123730 0.222648040 0.475221790 0.765872800 0.257373610 0.350068830 0.523118100 0.176510960 0.342029440 0.543892980 0.235017680 0.422488680 0.370822550 0.180003930 0.431253710 0.384697510 0.139877920 0.534692090 0.734987330 0.112623640 0.471298810 0.686471140 0.662339750 0.618051250 0.368461780 0.628140670 0.637175470 0.276057910 0.538420870 0.659259900 0.377064590 0.628931200 0.515394130 0.504827570 0.570685910 0.506453230 0.522353280 0.597723460 0.582517250 0.551634090 0.636161230 0.794690790 0.521617100 0.677001230 0.730498610 0.512797790 0.622427370 0.711356460 0.551189180 0.557931930 0.785542790 0.371826460 0.668945450 0.809939640 0.341437250 0.532534230 0.447062270 0.218351230 0.609410730 0.465095210 0.169634370 0.569046880 0.263849000 0.374804180 0.512268680 0.352594420 0.356895370 0.656542780 0.351703140 0.412880460 0.651081440 0.274148490 0.287239500 0.701585360 0.432590810 0.294555800 0.691263060 0.394739090 0.196856730 0.503000360 0.294723050 0.185773450 0.542576370 0.236078930 0.192753520 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) 0.36194339 0.55624471 0.41323080 0.35752093 0.44441486 0.55865628 0.45466447 0.48664483 0.39424955 0.62895184 0.63642610 0.34970243 0.59680957 0.54197084 0.50204475 0.64140927 0.74190496 0.50343100 0.33856454 0.52965711 0.52382372 0.42355638 0.56703978 0.40880755 0.23318276 0.53248051 0.55825022 0.19108992 0.44602379 0.69986630 0.21409500 0.38663182 0.51726694 0.58593821 0.57391349 0.38713962 0.62328834 0.72488374 0.38622561 0.58018879 0.44894181 0.24714336 0.54904012 0.31451912 0.31343846 0.64721738 0.34557826 0.31538441 0.35175205 0.58642059 0.59997632 0.28375216 0.52806840 0.51683976 0.43646881 0.60202194 0.50773987 0.43640184 0.61869710 0.32589800 0.53584837 0.61026777 0.38168000 0.58653949 0.50942194 0.31997975 0.56840987 0.73969865 0.37473570 0.65107756 0.77418221 0.31637833 0.21356873 0.45434107 0.59238023 0.20803120 0.40786334 0.40687196 0.14067077 0.48510194 0.71998988 0.59278227 0.37095994 0.29008884 0.68833220 0.39179862 0.26417524 0.52518644 0.27153234 0.22669067 0.35193581 0.52050789 0.36094564 0.34635643 0.60457026 0.39623514 0.38162283 0.60476387 0.59035237 0.34882218 0.40581295 0.50930643 0.34179369 0.43059460 0.62232801 0.39382760 0.44318175 0.56861922 0.49071787 0.49632409 0.39116268 0.44511086 0.46231173 0.33120086 0.44847607 0.45109324 0.44884167 0.46728138 0.61628146 0.51392566 0.46841673 0.62018237 0.31448416 0.23149859 0.57664023 0.63848270 0.20431190 0.56055607 0.48658378 0.18439304 0.37294687 0.71412373 0.22264804 0.47522179 0.76587280 0.25737361 0.35006883 0.52311810 0.17651096 0.34202944 0.54389298 0.23501768 0.42248868 0.37082255 0.18000393 0.43125371 0.38469751 0.13987792 0.53469209 0.73498733 0.11262364 0.47129881 0.68647114 0.66233975 0.61805125 0.36846178 0.62814067 0.63717547 0.27605791 0.53842087 0.65925990 0.37706459 0.62893120 0.51539413 0.50482757 0.57068591 0.50645323 0.52235328 0.59772346 0.58251725 0.55163409 0.63616123 0.79469079 0.52161710 0.67700123 0.73049861 0.51279779 0.62242737 0.71135646 0.55118918 0.55793193 0.78554279 0.37182646 0.66894545 0.80993964 0.34143725 0.53253423 0.44706227 0.21835123 0.60941073 0.46509521 0.16963437 0.56904688 0.26384900 0.37480418 0.51226868 0.35259442 0.35689537 0.65654278 0.35170314 0.41288046 0.65108144 0.27414849 0.28723950 0.70158536 0.43259081 0.29455580 0.69126306 0.39473909 0.19685673 0.50300036 0.29472305 0.18577345 0.54257637 0.23607893 0.19275352 position of ions in cartesian coordinates (Angst): 10.85830170 11.12489420 6.19846200 10.72562790 8.88829720 8.37984420 13.63993410 9.73289660 5.91374325 18.86855520 12.72852200 5.24553645 17.90428710 10.83941680 7.53067125 19.24227810 14.83809920 7.55146500 10.15693620 10.59314220 7.85735580 12.70669140 11.34079560 6.13211325 6.99548280 10.64961020 8.37375330 5.73269760 8.92047580 10.49799450 6.42285000 7.73263640 7.75900410 17.57814630 11.47826980 5.80709430 18.69865020 14.49767480 5.79338415 17.40566370 8.97883620 3.70715040 16.47120360 6.29038240 4.70157690 19.41652140 6.91156520 4.73076615 10.55256150 11.72841180 8.99964480 8.51256480 10.56136800 7.75259640 13.09406430 12.04043880 7.61609805 13.09205520 12.37394200 4.88847000 16.07545110 12.20535540 5.72520000 17.59618470 10.18843880 4.79969625 17.05229610 14.79397300 5.62103550 19.53232680 15.48364420 4.74567495 6.40706190 9.08682140 8.88570345 6.24093600 8.15726680 6.10307940 4.22012310 9.70203880 10.79984820 17.78346810 7.41919880 4.35133260 20.64996600 7.83597240 3.96262860 15.75559320 5.43064680 3.40036005 10.55807430 10.41015780 5.41418460 10.39069290 12.09140520 5.94352710 11.44868490 12.09527740 8.85528555 10.46466540 8.11625900 7.63959645 10.25381070 8.61189200 9.33492015 11.81482800 8.86363500 8.52928830 14.72153610 9.92648180 5.86744020 13.35332580 9.24623460 4.96801290 13.45428210 9.02186480 6.73262505 14.01844140 12.32562920 7.70888490 14.05250190 12.40364740 4.71726240 6.94495770 11.53280460 9.57724050 6.12935700 11.21112140 7.29875670 5.53179120 7.45893740 10.71185595 6.67944120 9.50443580 11.48809200 7.72120830 7.00137660 7.84677150 5.29532880 6.84058880 8.15839470 7.05053040 8.44977360 5.56233825 5.40011790 8.62507420 5.77046265 4.19633760 10.69384180 11.02480995 3.37870920 9.42597620 10.29706710 19.87019250 12.36102500 5.52692670 18.84422010 12.74350940 4.14086865 16.15262610 13.18519800 5.65596885 18.86793600 10.30788260 7.57241355 17.12057730 10.12906460 7.83529920 17.93170380 11.65034500 8.27451135 19.08483690 15.89381580 7.82425650 20.31003690 14.60997220 7.69196685 18.67282110 14.22712920 8.26783770 16.73795790 15.71085580 5.57739690 20.06836350 16.19879280 5.12155875 15.97602690 8.94124540 3.27526845 18.28232190 9.30190420 2.54451555 17.07140640 5.27698000 5.62206270 15.36806040 7.05188840 5.35343055 19.69628340 7.03406280 6.19320690 19.53244320 5.48296980 4.30859250 21.04756080 8.65181620 4.41833700 20.73789180 7.89478180 2.95285095 15.09001080 5.89446100 2.78660175 16.27729110 4.72157860 2.89130280 -------------------------------------------------------------------------------------------------------- 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 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2391 Maximum index for augmentation-charges 4253 (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) : 0.1510349E+04 (-0.4352749E+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 = 15770.35960249 -Hartree energ DENC = -21288.28463860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92692432 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02162836 eigenvalues EBANDS = -1041.52454190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.34892685 eV energy without entropy = 1510.32729849 energy(sigma->0) = 1510.34171740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256017E+04 (-0.1178467E+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 = 15770.35960249 -Hartree energ DENC = -21288.28463860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92692432 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02755155 eigenvalues EBANDS = -2297.54744579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.33194615 eV energy without entropy = 254.30439460 energy(sigma->0) = 254.32276230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6117281E+03 (-0.6075962E+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 = 15770.35960249 -Hartree energ DENC = -21288.28463860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92692432 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02641532 eigenvalues EBANDS = -2909.27442741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.39617170 eV energy without entropy = -357.42258702 energy(sigma->0) = -357.40497680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7588114E+02 (-0.7555480E+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 = 15770.35960249 -Hartree energ DENC = -21288.28463860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92692432 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03418718 eigenvalues EBANDS = -2985.16333982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.27731225 eV energy without entropy = -433.31149943 energy(sigma->0) = -433.28870798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1749014E+01 (-0.1746211E+01) number of electron 183.9999961 magnetization augmentation part 8.2896452 magnetization Broyden mixing: rms(total) = 0.42612E+01 rms(broyden)= 0.42587E+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 = 15770.35960249 -Hartree energ DENC = -21288.28463860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92692432 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03442511 eigenvalues EBANDS = -2986.91259170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.02632620 eV energy without entropy = -435.06075131 energy(sigma->0) = -435.03780124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4584231E+02 (-0.1493256E+02) number of electron 183.9999963 magnetization augmentation part 6.4038561 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 1.1516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -21714.03018863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22478473 PAW double counting = 10127.62514946 -9982.13217752 entropy T*S EENTRO = 0.04445379 eigenvalues EBANDS = -2535.51734606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.18401615 eV energy without entropy = -389.22846994 energy(sigma->0) = -389.19883408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3434493E+01 (-0.1264061E+01) number of electron 183.9999964 magnetization augmentation part 6.1080740 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10657E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2884 1.2884 1.2884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -21854.40035409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.42446633 PAW double counting = 15042.04890595 -14897.28840452 entropy T*S EENTRO = 0.05321010 eigenvalues EBANDS = -2399.18865459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74952275 eV energy without entropy = -385.80273285 energy(sigma->0) = -385.76725945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1405060E+01 (-0.3310917E+00) number of electron 183.9999964 magnetization augmentation part 6.2049701 magnetization Broyden mixing: rms(total) = 0.43152E+00 rms(broyden)= 0.43146E+00 rms(prec ) = 0.45018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.2536 1.0689 1.0689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -21924.39318971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.35175703 PAW double counting = 17241.65501802 -17097.11003670 entropy T*S EENTRO = 0.01865165 eigenvalues EBANDS = -2331.46797140 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.34446303 eV energy without entropy = -384.36311468 energy(sigma->0) = -384.35068025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5733083E+00 (-0.6890128E-01) number of electron 183.9999963 magnetization augmentation part 6.1777821 magnetization Broyden mixing: rms(total) = 0.98424E-01 rms(broyden)= 0.98338E-01 rms(prec ) = 0.11832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.2881 1.0107 1.0107 1.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22005.16321488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49440253 PAW double counting = 18910.36566699 -18766.12333464 entropy T*S EENTRO = 0.02725637 eigenvalues EBANDS = -2253.97323918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77115472 eV energy without entropy = -383.79841109 energy(sigma->0) = -383.78024018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5607687E-01 (-0.1863803E-01) number of electron 183.9999964 magnetization augmentation part 6.1651852 magnetization Broyden mixing: rms(total) = 0.86902E-01 rms(broyden)= 0.86727E-01 rms(prec ) = 0.10258E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 2.2861 1.2484 0.9600 0.9600 0.6326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22027.34328014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11904358 PAW double counting = 19007.87257615 -18863.59599507 entropy T*S EENTRO = 0.02778445 eigenvalues EBANDS = -2232.39651492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71507786 eV energy without entropy = -383.74286231 energy(sigma->0) = -383.72433934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.1633668E-01 (-0.1234831E-01) number of electron 183.9999963 magnetization augmentation part 6.1625683 magnetization Broyden mixing: rms(total) = 0.61028E-01 rms(broyden)= 0.60856E-01 rms(prec ) = 0.76910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2525 2.1138 1.8284 1.1222 1.1222 0.8860 0.4422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22034.75780470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25706983 PAW double counting = 19011.92372487 -18867.61794648 entropy T*S EENTRO = 0.02742378 eigenvalues EBANDS = -2225.13251656 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69874118 eV energy without entropy = -383.72616496 energy(sigma->0) = -383.70788244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2708611E-01 (-0.1986260E-02) number of electron 183.9999963 magnetization augmentation part 6.1652971 magnetization Broyden mixing: rms(total) = 0.34658E-01 rms(broyden)= 0.34649E-01 rms(prec ) = 0.49492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 2.5661 2.5661 1.0749 1.0749 0.8694 0.8694 0.4954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22053.71681491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56276645 PAW double counting = 18987.47222294 -18843.09169529 entropy T*S EENTRO = 0.02665007 eigenvalues EBANDS = -2206.52609240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67165506 eV energy without entropy = -383.69830513 energy(sigma->0) = -383.68053842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1492283E-01 (-0.2947887E-02) number of electron 183.9999964 magnetization augmentation part 6.1615353 magnetization Broyden mixing: rms(total) = 0.25051E-01 rms(broyden)= 0.24949E-01 rms(prec ) = 0.34346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 2.6423 2.6423 1.0784 1.0784 1.0197 1.0197 0.6921 0.5439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22075.88690612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95518070 PAW double counting = 18976.72723396 -18832.30100941 entropy T*S EENTRO = 0.02555381 eigenvalues EBANDS = -2184.77809325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65673224 eV energy without entropy = -383.68228605 energy(sigma->0) = -383.66525017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7441970E-02 (-0.2450236E-02) number of electron 183.9999963 magnetization augmentation part 6.1565975 magnetization Broyden mixing: rms(total) = 0.19948E-01 rms(broyden)= 0.19882E-01 rms(prec ) = 0.26386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 3.2227 2.5136 1.1990 1.1990 0.9803 0.9803 0.9126 0.6733 0.5603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22086.95365122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08856805 PAW double counting = 18954.81994923 -18810.39197889 entropy T*S EENTRO = 0.02722033 eigenvalues EBANDS = -2173.85558980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66417421 eV energy without entropy = -383.69139454 energy(sigma->0) = -383.67324765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5482582E-02 (-0.4512323E-03) number of electron 183.9999963 magnetization augmentation part 6.1569755 magnetization Broyden mixing: rms(total) = 0.13247E-01 rms(broyden)= 0.13243E-01 rms(prec ) = 0.18051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 3.6361 2.4367 1.9904 1.1237 1.1237 0.9483 0.9483 0.9342 0.6638 0.5573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22095.41093870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17231180 PAW double counting = 18940.00299329 -18795.56134727 entropy T*S EENTRO = 0.02659309 eigenvalues EBANDS = -2165.50057708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66965679 eV energy without entropy = -383.69624988 energy(sigma->0) = -383.67852115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1223537E-01 (-0.3240097E-03) number of electron 183.9999963 magnetization augmentation part 6.1567332 magnetization Broyden mixing: rms(total) = 0.72806E-02 rms(broyden)= 0.72751E-02 rms(prec ) = 0.10440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5456 4.7398 2.4691 2.4691 0.9918 0.9918 1.0701 1.0701 1.0547 0.8874 0.7039 0.5540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22103.89838224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23819056 PAW double counting = 18932.92354934 -18788.48079612 entropy T*S EENTRO = 0.02609111 eigenvalues EBANDS = -2157.09185289 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68189217 eV energy without entropy = -383.70798327 energy(sigma->0) = -383.69058920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1040878E-01 (-0.2740190E-03) number of electron 183.9999963 magnetization augmentation part 6.1574347 magnetization Broyden mixing: rms(total) = 0.53157E-02 rms(broyden)= 0.53000E-02 rms(prec ) = 0.68903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6132 5.6879 2.6623 2.4608 0.9838 0.9838 1.1688 1.1065 1.1065 0.9937 0.9937 0.6507 0.5603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22109.34876975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25213544 PAW double counting = 18925.89680891 -18781.44815068 entropy T*S EENTRO = 0.02560734 eigenvalues EBANDS = -2151.67124029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69230094 eV energy without entropy = -383.71790828 energy(sigma->0) = -383.70083672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7386421E-02 (-0.7790446E-04) number of electron 183.9999963 magnetization augmentation part 6.1573871 magnetization Broyden mixing: rms(total) = 0.34617E-02 rms(broyden)= 0.34594E-02 rms(prec ) = 0.44980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6290 5.9408 2.8819 2.4504 1.3365 1.3365 1.0471 1.0471 1.0132 1.0132 1.0667 0.8151 0.6706 0.5582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22111.36867886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24961792 PAW double counting = 18927.83481687 -18783.38397031 entropy T*S EENTRO = 0.02565531 eigenvalues EBANDS = -2149.65843637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69968736 eV energy without entropy = -383.72534267 energy(sigma->0) = -383.70823913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5981251E-02 (-0.3293847E-04) number of electron 183.9999963 magnetization augmentation part 6.1569541 magnetization Broyden mixing: rms(total) = 0.20387E-02 rms(broyden)= 0.20380E-02 rms(prec ) = 0.28591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7088 6.7874 3.2030 2.2314 2.2314 1.0700 1.0700 1.1969 1.1969 0.9737 0.9737 0.5589 0.6592 0.8858 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.06765518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24261654 PAW double counting = 18934.09271657 -18789.64197131 entropy T*S EENTRO = 0.02559316 eigenvalues EBANDS = -2148.95827648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70566861 eV energy without entropy = -383.73126177 energy(sigma->0) = -383.71419967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4561421E-02 (-0.2326697E-04) number of electron 183.9999963 magnetization augmentation part 6.1569701 magnetization Broyden mixing: rms(total) = 0.12439E-02 rms(broyden)= 0.12434E-02 rms(prec ) = 0.17684E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7654 7.2691 3.6430 2.4241 2.4241 1.0985 1.0985 1.2018 1.1583 1.1583 0.9966 0.9966 0.8971 0.8971 0.5589 0.6586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.59019911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23264523 PAW double counting = 18936.62600749 -18792.17370966 entropy T*S EENTRO = 0.02557387 eigenvalues EBANDS = -2148.43185593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71023003 eV energy without entropy = -383.73580390 energy(sigma->0) = -383.71875466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.2664067E-02 (-0.1638232E-04) number of electron 183.9999963 magnetization augmentation part 6.1568745 magnetization Broyden mixing: rms(total) = 0.94895E-03 rms(broyden)= 0.94837E-03 rms(prec ) = 0.12278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7677 7.5371 3.9562 2.4678 2.4678 1.0734 1.0734 1.2841 1.2841 0.9797 0.9797 1.0728 1.0728 0.9868 0.5589 0.6608 0.8279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.80621098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22915663 PAW double counting = 18937.51527500 -18793.06297111 entropy T*S EENTRO = 0.02554219 eigenvalues EBANDS = -2148.21499391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71289410 eV energy without entropy = -383.73843629 energy(sigma->0) = -383.72140816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1076924E-02 (-0.4588335E-05) number of electron 183.9999963 magnetization augmentation part 6.1568357 magnetization Broyden mixing: rms(total) = 0.57666E-03 rms(broyden)= 0.57612E-03 rms(prec ) = 0.77239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8400 8.0369 4.4631 2.5981 2.5981 1.5646 1.5646 1.1316 1.1316 1.0835 1.0835 1.0039 1.0039 1.0445 0.5589 0.6595 0.8767 0.8767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.85831331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22768392 PAW double counting = 18937.12013863 -18792.66803996 entropy T*S EENTRO = 0.02550271 eigenvalues EBANDS = -2148.16225110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71397103 eV energy without entropy = -383.73947374 energy(sigma->0) = -383.72247193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.7066050E-03 (-0.3215398E-05) number of electron 183.9999963 magnetization augmentation part 6.1568583 magnetization Broyden mixing: rms(total) = 0.37735E-03 rms(broyden)= 0.37707E-03 rms(prec ) = 0.48991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8681 8.3442 5.0818 2.7837 2.4622 2.1097 1.0953 1.0953 1.3049 1.3049 1.0194 1.0194 1.0331 1.0331 0.5589 0.6597 0.9077 0.9065 0.9065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.86411465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22607804 PAW double counting = 18936.26514123 -18791.81294893 entropy T*S EENTRO = 0.02549059 eigenvalues EBANDS = -2148.15563200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71467763 eV energy without entropy = -383.74016822 energy(sigma->0) = -383.72317449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2356123E-03 (-0.8367482E-06) number of electron 183.9999963 magnetization augmentation part 6.1568212 magnetization Broyden mixing: rms(total) = 0.29668E-03 rms(broyden)= 0.29655E-03 rms(prec ) = 0.37020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8437 8.4027 5.2102 2.9042 2.4882 2.2431 1.1715 1.1715 1.2569 1.2569 1.1033 1.1033 1.0152 1.0152 0.9960 0.8766 0.8766 0.5589 0.6604 0.7201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.88234921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22663857 PAW double counting = 18936.01911834 -18791.56711174 entropy T*S EENTRO = 0.02547396 eigenvalues EBANDS = -2148.13799126 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71491324 eV energy without entropy = -383.74038721 energy(sigma->0) = -383.72340456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1343175E-03 (-0.6415267E-06) number of electron 183.9999963 magnetization augmentation part 6.1568216 magnetization Broyden mixing: rms(total) = 0.23785E-03 rms(broyden)= 0.23767E-03 rms(prec ) = 0.28400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8726 8.4695 5.5395 3.0085 2.5355 2.0908 2.0908 1.1128 1.1128 1.0632 1.0632 1.1640 1.1640 0.5589 1.0222 1.0222 0.6598 1.0637 0.9008 0.9054 0.9054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.87746887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22661543 PAW double counting = 18935.67327308 -18791.22123566 entropy T*S EENTRO = 0.02547098 eigenvalues EBANDS = -2148.14301060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71504756 eV energy without entropy = -383.74051854 energy(sigma->0) = -383.72353789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.9581649E-04 (-0.3717701E-06) number of electron 183.9999963 magnetization augmentation part 6.1568395 magnetization Broyden mixing: rms(total) = 0.18792E-03 rms(broyden)= 0.18786E-03 rms(prec ) = 0.21274E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8849 8.5942 5.9807 3.4520 2.5140 2.5140 1.8771 1.1387 1.1387 1.0698 1.0698 1.3024 0.9954 0.9954 0.5589 1.0662 1.0662 0.6598 0.9913 0.8767 0.8767 0.8455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.86237422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22618489 PAW double counting = 18935.79694467 -18791.34481706 entropy T*S EENTRO = 0.02546612 eigenvalues EBANDS = -2148.15785586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71514338 eV energy without entropy = -383.74060949 energy(sigma->0) = -383.72363208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3409531E-04 (-0.2078419E-06) number of electron 183.9999963 magnetization augmentation part 6.1568426 magnetization Broyden mixing: rms(total) = 0.13430E-03 rms(broyden)= 0.13424E-03 rms(prec ) = 0.15098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8819 8.6085 6.1945 3.5611 2.5218 2.5218 1.6662 1.6662 1.1761 1.1761 1.0970 1.0970 0.5589 0.9928 0.9928 1.0368 1.0368 0.6598 1.1180 0.9308 0.9308 0.9627 0.8952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.85985536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22628357 PAW double counting = 18935.84147983 -18791.38936107 entropy T*S EENTRO = 0.02546278 eigenvalues EBANDS = -2148.16049530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71517747 eV energy without entropy = -383.74064026 energy(sigma->0) = -383.72366507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1881995E-04 (-0.1362213E-06) number of electron 183.9999963 magnetization augmentation part 6.1568322 magnetization Broyden mixing: rms(total) = 0.82274E-04 rms(broyden)= 0.82139E-04 rms(prec ) = 0.95566E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9018 8.6993 6.5777 4.0340 2.6571 2.4293 2.1070 1.1485 1.1485 1.1106 1.1106 1.2593 1.2593 1.2415 0.9857 0.9857 0.5589 1.0351 1.0351 0.6598 1.0410 0.9074 0.9074 0.8435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.85786870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22638439 PAW double counting = 18935.94618841 -18791.49410071 entropy T*S EENTRO = 0.02546284 eigenvalues EBANDS = -2148.16257060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71519629 eV energy without entropy = -383.74065913 energy(sigma->0) = -383.72368390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1258715E-04 (-0.7394473E-07) number of electron 183.9999963 magnetization augmentation part 6.1568322 magnetization Broyden mixing: rms(total) = 0.95307E-04 rms(broyden)= 0.95285E-04 rms(prec ) = 0.10223E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8927 8.8548 6.6871 4.2509 2.5557 2.5557 2.1804 1.1184 1.1184 1.4227 1.4227 1.0965 1.0965 1.2144 1.0089 1.0089 1.0261 1.0261 0.5589 0.6598 1.0129 0.9072 0.9072 0.8679 0.8679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.85609819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22634793 PAW double counting = 18935.94598133 -18791.49388099 entropy T*S EENTRO = 0.02546049 eigenvalues EBANDS = -2148.16432752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71520888 eV energy without entropy = -383.74066937 energy(sigma->0) = -383.72369571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4444129E-05 (-0.2384254E-07) number of electron 183.9999963 magnetization augmentation part 6.1568322 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15770.35960249 -Hartree energ DENC = -22112.85675403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22637459 PAW double counting = 18935.94563276 -18791.49352936 entropy T*S EENTRO = 0.02545952 eigenvalues EBANDS = -2148.16370489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71521332 eV energy without entropy = -383.74067284 energy(sigma->0) = -383.72369983 -------------------------------------------------------------------------------------------------------- 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 -57.2147 2 -57.2291 3 -57.3803 4 -58.0236 5 -57.9369 6 -58.3335 7 -92.8568 8 -92.9446 9 -93.0415 10 -92.8075 11 -92.7756 12 -93.6568 13 -93.9144 14 -93.5034 15 -93.1825 16 -93.2564 17 -79.1721 18 -79.6245 19 -79.8938 20 -79.5243 21 -80.1245 22 -80.2202 23 -80.8702 24 -80.5936 25 -71.9217 26 -72.1425 27 -72.2933 28 -72.3245 29 -72.7551 30 -72.6259 31 -41.3248 32 -41.2441 33 -43.2668 34 -41.0406 35 -41.0057 36 -41.0794 37 -41.2002 38 -41.1880 39 -41.1887 40 -44.2149 41 -43.7411 42 -39.8207 43 -39.7293 44 -39.8486 45 -39.8306 46 -39.7483 47 -39.7974 48 -42.8741 49 -42.8803 50 -42.9970 51 -43.0043 52 -42.1208 53 -42.0478 54 -44.0189 55 -41.7290 56 -41.6860 57 -41.7688 58 -42.1461 59 -42.1168 60 -42.0966 61 -45.1690 62 -45.0080 63 -40.2478 64 -40.2095 65 -40.2265 66 -40.1872 67 -40.1903 68 -40.1898 69 -43.4839 70 -43.4592 71 -43.3154 72 -43.3360 E-fermi : -5.1495 XC(G=0): -1.0295 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3913 2.00000 2 -24.8648 2.00000 3 -24.6372 2.00000 4 -24.3987 2.00000 5 -24.1198 2.00000 6 -23.9189 2.00000 7 -23.7926 2.00000 8 -23.3811 2.00000 9 -20.9381 2.00000 10 -20.7488 2.00000 11 -20.4711 2.00000 12 -20.2961 2.00000 13 -19.9654 2.00000 14 -19.4931 2.00000 15 -17.6306 2.00000 16 -17.1589 2.00000 17 -16.7897 2.00000 18 -16.7592 2.00000 19 -16.3065 2.00000 20 -15.9843 2.00000 21 -14.2129 2.00000 22 -13.7987 2.00000 23 -13.4311 2.00000 24 -13.1415 2.00000 25 -12.9513 2.00000 26 -12.7457 2.00000 27 -12.7307 2.00000 28 -12.6801 2.00000 29 -12.1503 2.00000 30 -12.1147 2.00000 31 -11.8956 2.00000 32 -11.7389 2.00000 33 -11.7228 2.00000 34 -11.4610 2.00000 35 -11.3722 2.00000 36 -11.2828 2.00000 37 -11.0041 2.00000 38 -10.5922 2.00000 39 -10.4191 2.00000 40 -10.3560 2.00000 41 -10.1983 2.00000 42 -10.0752 2.00000 43 -9.9817 2.00000 44 -9.8181 2.00000 45 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-0.00000 98 -0.2212 -0.00000 99 -0.0992 -0.00000 100 0.0572 -0.00000 101 0.0798 -0.00000 102 0.1013 -0.00000 103 0.1404 -0.00000 104 0.2772 0.00000 105 0.3011 0.00000 106 0.3568 0.00000 107 0.3884 0.00000 108 0.4605 0.00000 109 0.5113 0.00000 110 0.5153 0.00000 111 0.5452 0.00000 112 0.6149 0.00000 113 0.6279 0.00000 114 0.6775 0.00000 115 0.7071 0.00000 116 0.7274 0.00000 117 0.7638 0.00000 118 0.8057 0.00000 119 0.8403 0.00000 120 0.8760 0.00000 121 0.8958 0.00000 122 0.9252 0.00000 123 0.9516 0.00000 124 0.9667 0.00000 125 0.9867 0.00000 126 1.0100 0.00000 127 1.0376 0.00000 128 1.0661 0.00000 129 1.0956 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.157 13.506 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.506 17.958 0.001 -0.004 -0.002 -0.003 0.012 0.006 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4795.49069 5327.12422 5647.73226 1915.06508 944.08818 -2166.51730 Hartree 6555.24075 7396.02396 8161.58422 1646.75992 771.82940 -1987.51389 E(xc) -723.03816 -723.78925 -724.98244 0.69781 0.41249 -0.19429 Local -13284.99898-14700.04020-15845.69116 -3535.55278 -1688.71833 4158.95776 n-local -65.10107 -63.00681 -66.56992 0.59194 0.51490 0.67581 augment 8.17423 9.79485 13.55904 -1.39248 -1.08174 -0.17868 Kinetic 2690.12065 2729.75005 2790.07803 -25.84199 -26.79292 -4.99957 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3491576 -11.3804455 -11.5272242 0.3274907 0.2519741 0.2298391 in kB -2.0203737 -2.0259435 -2.0520730 0.0582998 0.0448564 0.0409159 external PRESSURE = -2.0327968 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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7.85736 0.062776 0.019816 0.050091 12.70669 11.34080 6.13211 -0.039148 -0.027096 0.032915 6.99548 10.64961 8.37375 0.071983 -0.102174 -0.021588 5.73270 8.92048 10.49799 -0.008827 0.040191 -0.052034 6.42285 7.73264 7.75900 -0.002532 0.058826 -0.002603 17.57815 11.47827 5.80709 -0.004167 0.028601 0.004544 18.69865 14.49767 5.79338 -0.006278 0.012313 0.007187 17.40566 8.97884 3.70715 -0.015729 0.091569 -0.035032 16.47120 6.29038 4.70158 0.095728 0.114409 0.177492 19.41652 6.91157 4.73077 0.115597 0.001765 -0.003829 10.55256 11.72841 8.99964 -0.010084 -0.027739 -0.026755 8.51256 10.56137 7.75260 -0.200355 0.030463 0.022053 13.09406 12.04044 7.61610 0.005031 -0.015082 0.004304 13.09206 12.37394 4.88847 0.026506 -0.012022 -0.008863 16.07545 12.20536 5.72520 0.010400 -0.038496 0.001941 17.59618 10.18844 4.79970 -0.010869 -0.009981 0.001579 17.05230 14.79397 5.62104 0.007886 0.011317 0.002715 19.53233 15.48364 4.74567 0.007597 0.016112 -0.000020 6.40706 9.08682 8.88570 0.019420 0.022183 -0.001828 6.24094 8.15727 6.10308 -0.033464 -0.000697 -0.018206 4.22012 9.70204 10.79985 -0.011151 -0.022590 0.007411 17.78347 7.41920 4.35133 -0.119011 -0.080963 0.007423 20.64997 7.83597 3.96263 -0.054574 -0.027534 0.061691 15.75559 5.43065 3.40036 -0.031947 -0.035965 -0.119915 10.55807 10.41016 5.41418 -0.003830 -0.010007 -0.007189 10.39069 12.09141 5.94353 -0.009790 0.017773 -0.007449 11.44868 12.09528 8.85529 0.021445 0.003240 0.000499 10.46467 8.11626 7.63960 -0.004634 0.008292 0.004160 10.25381 8.61189 9.33492 -0.010693 0.000800 0.003674 11.81483 8.86364 8.52929 0.024804 0.000497 0.006902 14.72154 9.92648 5.86744 -0.018588 -0.019545 0.008939 13.35333 9.24623 4.96801 -0.004497 -0.001143 0.026257 13.45428 9.02186 6.73263 -0.014009 0.017779 -0.017088 14.01844 12.32563 7.70888 0.011578 -0.018729 0.001492 14.05250 12.40365 4.71726 0.002993 -0.029723 -0.015956 6.94496 11.53280 9.57724 0.008566 0.022172 0.005139 6.12936 11.21112 7.29876 0.006574 0.015649 -0.012064 5.53179 7.45894 10.71186 0.006558 -0.005349 0.001801 6.67944 9.50444 11.48809 0.004530 0.000362 0.009535 7.72121 7.00138 7.84677 0.002064 -0.008719 -0.007350 5.29533 6.84059 8.15839 -0.007289 -0.003947 0.005368 7.05053 8.44977 5.56234 0.005406 0.008215 0.001796 5.40012 8.62507 5.77046 0.039088 -0.016076 0.016387 4.19634 10.69384 11.02481 0.006438 0.005843 -0.003018 3.37871 9.42598 10.29707 0.029348 0.008055 0.014815 19.87019 12.36103 5.52693 0.009149 0.006045 -0.006460 18.84422 12.74351 4.14087 0.000290 0.002047 -0.002633 16.15263 13.18520 5.65597 0.040006 0.082317 0.001617 18.86794 10.30788 7.57241 -0.013160 0.003879 0.008683 17.12058 10.12906 7.83530 -0.006455 0.008915 -0.001459 17.93170 11.65035 8.27451 -0.009148 -0.000614 -0.007329 19.08484 15.89382 7.82426 -0.000711 -0.005704 -0.000594 20.31004 14.60997 7.69197 -0.001509 -0.001963 0.001710 18.67282 14.22713 8.26784 -0.002751 -0.001026 -0.000015 16.73796 15.71086 5.57740 -0.004027 -0.010202 0.000949 20.06836 16.19879 5.12156 -0.008567 -0.009949 -0.008513 15.97603 8.94125 3.27527 0.009261 -0.014688 0.004915 18.28232 9.30190 2.54452 -0.006499 -0.007310 0.007951 17.07141 5.27698 5.62206 -0.013358 0.010386 -0.025684 15.36806 7.05189 5.35343 0.023296 -0.019569 -0.025590 19.69628 7.03406 6.19321 -0.006405 0.002545 -0.000726 19.53244 5.48297 4.30859 -0.001241 0.009684 0.001176 21.04756 8.65182 4.41834 0.010245 0.001296 -0.005089 20.73789 7.89478 2.95285 0.006997 0.009386 -0.041113 15.09001 5.89446 2.78660 -0.021997 0.000872 0.000032 16.27729 4.72158 2.89130 0.011637 -0.024841 -0.006003 ----------------------------------------------------------------------------------- total drift: 0.044590 0.030379 -0.024532 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7152133230 eV energy without entropy= -383.7406728422 energy(sigma->0) = -383.72369983 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.179 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.194 4 0.671 1.494 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.959 0.334 1.959 8 0.673 0.961 0.316 1.950 9 0.673 0.963 0.272 1.908 10 0.678 0.981 0.236 1.895 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.334 1.954 13 0.672 0.959 0.317 1.948 14 0.672 0.966 0.278 1.915 15 0.679 0.982 0.236 1.897 16 0.679 0.979 0.239 1.897 17 1.245 2.945 0.011 4.201 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.247 2.940 0.011 4.198 21 1.244 2.947 0.010 4.201 22 1.230 2.990 0.004 4.223 23 1.240 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.975 2.189 0.006 3.170 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.197 0.006 3.177 29 0.960 2.243 0.014 3.216 30 0.964 2.238 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 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 0.162 0.002 0.000 0.164 38 0.161 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 0.153 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 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508461. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 313.739 User time (sec): 308.736 System time (sec): 5.003 Elapsed time (sec): 313.882 Maximum memory used (kb): 2858908. Average memory used (kb): N/A Minor page faults: 243053 Major page faults: 0 Voluntary context switches: 4850