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 05:27:43 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.398 0.266- 34 1.10 36 1.10 35 1.10 7 1.86 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.558 0.580 0.504- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.262 0.491 0.273- 18 1.65 17 1.65 2 1.86 1 1.88 8 0.161 0.536 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.48 43 1.48 18 1.65 25 1.75 10 0.442 0.475 0.347- 45 1.48 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.614 0.574 0.452- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.643 0.422 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.72 28 1.75 16 0.573 0.365 0.571- 67 1.49 68 1.49 28 1.76 29 1.76 17 0.274 0.522 0.173- 33 0.98 7 1.65 18 0.302 0.511 0.342- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.597 0.262- 41 0.97 8 1.67 21 0.609 0.583 0.342- 54 0.98 12 1.66 22 0.634 0.500 0.475- 14 1.64 12 1.65 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.767 0.469- 62 0.96 13 1.67 25 0.388 0.478 0.391- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.559- 48 1.02 49 1.02 11 1.73 27 0.462 0.556 0.351- 51 1.01 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.609 0.385 0.658- 70 0.99 69 1.00 16 1.76 30 0.612 0.257 0.338- 71 1.02 72 1.03 15 1.72 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.331- 2 1.10 35 0.291 0.378 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.278- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.287- 20 0.97 42 0.370 0.561 0.260- 9 1.48 43 0.352 0.599 0.410- 9 1.48 44 0.466 0.424 0.400- 10 1.50 45 0.444 0.457 0.251- 10 1.48 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.569 0.309- 27 1.02 51 0.467 0.578 0.410- 27 1.01 52 0.649 0.639 0.571- 4 1.10 53 0.687 0.620 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.557 0.572 0.576- 5 1.10 56 0.537 0.541 0.472- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 0.468- 6 1.10 59 0.604 0.781 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.304- 23 0.97 62 0.698 0.801 0.514- 24 0.96 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.535 0.414 0.579- 16 1.49 68 0.556 0.295 0.584- 16 1.49 69 0.614 0.433 0.673- 29 1.00 70 0.635 0.356 0.672- 29 0.99 71 0.637 0.268 0.294- 30 1.02 72 0.622 0.219 0.379- 30 1.03 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) 0.208056950 0.528263100 0.313975210 0.259598070 0.397719650 0.266154380 0.129554660 0.457093600 0.215382910 0.653035750 0.638288690 0.498158680 0.557525170 0.580188810 0.503902590 0.602514020 0.775009050 0.498027580 0.261730490 0.490776840 0.272560560 0.161448370 0.536476700 0.233017180 0.353423320 0.540867820 0.349307190 0.441601490 0.474984540 0.346893170 0.367682490 0.423125830 0.473185920 0.613706720 0.574443500 0.451556930 0.650335470 0.724661470 0.453144640 0.643279060 0.421524910 0.447722600 0.578357030 0.319818150 0.376876080 0.572547950 0.365220330 0.570582490 0.273754080 0.521788920 0.173212660 0.302122200 0.511480530 0.342334930 0.185876510 0.562653320 0.138861160 0.126346740 0.597379780 0.261667180 0.608996880 0.582837590 0.341937530 0.633810860 0.499794640 0.474975990 0.647298830 0.713082620 0.342621280 0.697669860 0.766557200 0.469271070 0.387937910 0.477689740 0.390637620 0.338167610 0.460506220 0.558578920 0.461924120 0.555705720 0.350588350 0.597904190 0.369127100 0.465234610 0.609039310 0.384718530 0.658318660 0.612386740 0.257251050 0.337885650 0.196373790 0.499741820 0.372403200 0.216106890 0.579172850 0.337553300 0.248993600 0.544440350 0.143169710 0.254346330 0.374173720 0.331455610 0.291231380 0.378375040 0.239485810 0.232842060 0.381101570 0.221178440 0.103115250 0.463790620 0.165236150 0.113834860 0.439769780 0.277650000 0.151735210 0.416921910 0.191980650 0.167023020 0.585785930 0.096346060 0.097732040 0.584875890 0.286611550 0.369875320 0.560994890 0.260105070 0.352086180 0.599260300 0.410251310 0.466344660 0.423945020 0.400377800 0.443998210 0.456734480 0.251055790 0.336345000 0.374136920 0.432444200 0.407216640 0.388761070 0.511810500 0.306693700 0.477303610 0.547010620 0.354018760 0.491870610 0.602088100 0.487180550 0.569388710 0.308866850 0.466817430 0.578203590 0.410435840 0.648576420 0.639324290 0.571157580 0.687182580 0.620224280 0.485666020 0.622546440 0.624103580 0.318730650 0.556835280 0.571523280 0.576337850 0.537282880 0.541133450 0.471996350 0.541935570 0.628979110 0.490189950 0.601542890 0.825434200 0.468497830 0.604469430 0.780671190 0.571080170 0.570327490 0.751008080 0.483244030 0.653913630 0.751085430 0.304251640 0.697866120 0.801300640 0.513883780 0.654532400 0.416401060 0.350476580 0.682568130 0.401150170 0.502362030 0.536320290 0.288636570 0.409632550 0.569893080 0.363005620 0.297344020 0.535370670 0.414347030 0.579268740 0.556287550 0.295297570 0.583745150 0.614438450 0.432841230 0.672994980 0.635061370 0.356002010 0.671961860 0.637150860 0.268336630 0.293891320 0.622032690 0.218712640 0.379004670 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) 0.20805695 0.52826310 0.31397521 0.25959807 0.39771965 0.26615438 0.12955466 0.45709360 0.21538291 0.65303575 0.63828869 0.49815868 0.55752517 0.58018881 0.50390259 0.60251402 0.77500905 0.49802758 0.26173049 0.49077684 0.27256056 0.16144837 0.53647670 0.23301718 0.35342332 0.54086782 0.34930719 0.44160149 0.47498454 0.34689317 0.36768249 0.42312583 0.47318592 0.61370672 0.57444350 0.45155693 0.65033547 0.72466147 0.45314464 0.64327906 0.42152491 0.44772260 0.57835703 0.31981815 0.37687608 0.57254795 0.36522033 0.57058249 0.27375408 0.52178892 0.17321266 0.30212220 0.51148053 0.34233493 0.18587651 0.56265332 0.13886116 0.12634674 0.59737978 0.26166718 0.60899688 0.58283759 0.34193753 0.63381086 0.49979464 0.47497599 0.64729883 0.71308262 0.34262128 0.69766986 0.76655720 0.46927107 0.38793791 0.47768974 0.39063762 0.33816761 0.46050622 0.55857892 0.46192412 0.55570572 0.35058835 0.59790419 0.36912710 0.46523461 0.60903931 0.38471853 0.65831866 0.61238674 0.25725105 0.33788565 0.19637379 0.49974182 0.37240320 0.21610689 0.57917285 0.33755330 0.24899360 0.54444035 0.14316971 0.25434633 0.37417372 0.33145561 0.29123138 0.37837504 0.23948581 0.23284206 0.38110157 0.22117844 0.10311525 0.46379062 0.16523615 0.11383486 0.43976978 0.27765000 0.15173521 0.41692191 0.19198065 0.16702302 0.58578593 0.09634606 0.09773204 0.58487589 0.28661155 0.36987532 0.56099489 0.26010507 0.35208618 0.59926030 0.41025131 0.46634466 0.42394502 0.40037780 0.44399821 0.45673448 0.25105579 0.33634500 0.37413692 0.43244420 0.40721664 0.38876107 0.51181050 0.30669370 0.47730361 0.54701062 0.35401876 0.49187061 0.60208810 0.48718055 0.56938871 0.30886685 0.46681743 0.57820359 0.41043584 0.64857642 0.63932429 0.57115758 0.68718258 0.62022428 0.48566602 0.62254644 0.62410358 0.31873065 0.55683528 0.57152328 0.57633785 0.53728288 0.54113345 0.47199635 0.54193557 0.62897911 0.49018995 0.60154289 0.82543420 0.46849783 0.60446943 0.78067119 0.57108017 0.57032749 0.75100808 0.48324403 0.65391363 0.75108543 0.30425164 0.69786612 0.80130064 0.51388378 0.65453240 0.41640106 0.35047658 0.68256813 0.40115017 0.50236203 0.53632029 0.28863657 0.40963255 0.56989308 0.36300562 0.29734402 0.53537067 0.41434703 0.57926874 0.55628755 0.29529757 0.58374515 0.61443845 0.43284123 0.67299498 0.63506137 0.35600201 0.67196186 0.63715086 0.26833663 0.29389132 0.62203269 0.21871264 0.37900467 position of ions in cartesian coordinates (Angst): 6.24170850 10.56526200 4.70962815 7.78794210 7.95439300 3.99231570 3.88663980 9.14187200 3.23074365 19.59107250 12.76577380 7.47238020 16.72575510 11.60377620 7.55853885 18.07542060 15.50018100 7.47041370 7.85191470 9.81553680 4.08840840 4.84345110 10.72953400 3.49525770 10.60269960 10.81735640 5.23960785 13.24804470 9.49969080 5.20339755 11.03047470 8.46251660 7.09778880 18.41120160 11.48887000 6.77335395 19.51006410 14.49322940 6.79716960 19.29837180 8.43049820 6.71583900 17.35071090 6.39636300 5.65314120 17.17643850 7.30440660 8.55873735 8.21262240 10.43577840 2.59818990 9.06366600 10.22961060 5.13502395 5.57629530 11.25306640 2.08291740 3.79040220 11.94759560 3.92500770 18.26990640 11.65675180 5.12906295 19.01432580 9.99589280 7.12463985 19.41896490 14.26165240 5.13931920 20.93009580 15.33114400 7.03906605 11.63813730 9.55379480 5.85956430 10.14502830 9.21012440 8.37868380 13.85772360 11.11411440 5.25882525 17.93712570 7.38254200 6.97851915 18.27117930 7.69437060 9.87477990 18.37160220 5.14502100 5.06828475 5.89121370 9.99483640 5.58604800 6.48320670 11.58345700 5.06329950 7.46980800 10.88880700 2.14754565 7.63038990 7.48347440 4.97183415 8.73694140 7.56750080 3.59228715 6.98526180 7.62203140 3.31767660 3.09345750 9.27581240 2.47854225 3.41504580 8.79539560 4.16475000 4.55205630 8.33843820 2.87970975 5.01069060 11.71571860 1.44519090 2.93196120 11.69751780 4.29917325 11.09625960 11.21989780 3.90157605 10.56258540 11.98520600 6.15376965 13.99033980 8.47890040 6.00566700 13.31994630 9.13468960 3.76583685 10.09035000 7.48273840 6.48666300 12.21649920 7.77522140 7.67715750 9.20081100 9.54607220 8.20515930 10.62056280 9.83741220 9.03132150 14.61541650 11.38777420 4.63300275 14.00452290 11.56407180 6.15653760 19.45729260 12.78648580 8.56736370 20.61547740 12.40448560 7.28499030 18.67639320 12.48207160 4.78095975 16.70505840 11.43046560 8.64506775 16.11848640 10.82266900 7.07994525 16.25806710 12.57958220 7.35284925 18.04628670 16.50868400 7.02746745 18.13408290 15.61342380 8.56620255 17.10982470 15.02016160 7.24866045 19.61740890 15.02170860 4.56377460 20.93598360 16.02601280 7.70825670 19.63597200 8.32802120 5.25714870 20.47704390 8.02300340 7.53543045 16.08960870 5.77273140 6.14448825 17.09679240 7.26011240 4.46016030 16.06112010 8.28694060 8.68903110 16.68862650 5.90595140 8.75617725 18.43315350 8.65682460 10.09492470 19.05184110 7.12004020 10.07942790 19.11452580 5.36673260 4.40836980 18.66098070 4.37425280 5.68507005 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 1418 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449444E+04 (-0.4420217E+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 = 14184.32660208 -Hartree energ DENC = -19701.18930478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88889622 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00259133 eigenvalues EBANDS = -1103.42980791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.44374646 eV energy without entropy = 1449.44633779 energy(sigma->0) = 1449.44461023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224879E+04 (-0.1148601E+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 = 14184.32660208 -Hartree energ DENC = -19701.18930478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88889622 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04950888 eigenvalues EBANDS = -2328.36049825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.56515633 eV energy without entropy = 224.51564745 energy(sigma->0) = 224.54865337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5872392E+03 (-0.5839907E+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 = 14184.32660208 -Hartree energ DENC = -19701.18930478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88889622 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03077361 eigenvalues EBANDS = -2915.58096210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.67404278 eV energy without entropy = -362.70481640 energy(sigma->0) = -362.68430065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7080937E+02 (-0.7058129E+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 = 14184.32660208 -Hartree energ DENC = -19701.18930478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88889622 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949806 eigenvalues EBANDS = -2986.39905277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.48340900 eV energy without entropy = -433.52290707 energy(sigma->0) = -433.49657502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1593182E+01 (-0.1590535E+01) number of electron 184.0000011 magnetization augmentation part 8.2904047 magnetization Broyden mixing: rms(total) = 0.42659E+01 rms(broyden)= 0.42635E+01 rms(prec ) = 0.44262E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -19701.18930478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88889622 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03987520 eigenvalues EBANDS = -2987.99261183 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.07659093 eV energy without entropy = -435.11646613 energy(sigma->0) = -435.08988266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4606592E+02 (-0.1483292E+02) number of electron 184.0000017 magnetization augmentation part 6.3921436 magnetization Broyden mixing: rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01 rms(prec ) = 0.21196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20130.30357643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22734772 PAW double counting = 10127.66654193 -9982.18206133 entropy T*S EENTRO = 0.05302501 eigenvalues EBANDS = -2533.04025266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01066808 eV energy without entropy = -389.06369309 energy(sigma->0) = -389.02834309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3485135E+01 (-0.1290661E+01) number of electron 184.0000019 magnetization augmentation part 6.1041671 magnetization Broyden mixing: rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01 rms(prec ) = 0.10667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2879 1.2879 1.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20273.12826334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.43776241 PAW double counting = 15024.68578116 -14879.92546509 entropy T*S EENTRO = 0.04322907 eigenvalues EBANDS = -2394.20688499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52553311 eV energy without entropy = -385.56876218 energy(sigma->0) = -385.53994280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1437736E+01 (-0.2153019E+00) number of electron 184.0000018 magnetization augmentation part 6.1963592 magnetization Broyden mixing: rms(total) = 0.43773E+00 rms(broyden)= 0.43765E+00 rms(prec ) = 0.45745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4497 2.2194 1.0648 1.0648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20346.20589617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.45852460 PAW double counting = 17253.74020696 -17109.19636991 entropy T*S EENTRO = 0.03680168 eigenvalues EBANDS = -2323.48937213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08779730 eV energy without entropy = -384.12459898 energy(sigma->0) = -384.10006453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5538983E+00 (-0.1299552E+00) number of electron 184.0000018 magnetization augmentation part 6.1738726 magnetization Broyden mixing: rms(total) = 0.12970E+00 rms(broyden)= 0.12951E+00 rms(prec ) = 0.14922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 2.3088 1.0396 1.0396 0.8500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20425.73301204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43946860 PAW double counting = 18867.87609061 -18723.62261811 entropy T*S EENTRO = 0.03510665 eigenvalues EBANDS = -2247.09724239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.53389901 eV energy without entropy = -383.56900566 energy(sigma->0) = -383.54560122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7104033E-01 (-0.3919555E-01) number of electron 184.0000019 magnetization augmentation part 6.1594393 magnetization Broyden mixing: rms(total) = 0.12275E+00 rms(broyden)= 0.12254E+00 rms(prec ) = 0.14097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1472 2.2902 1.1599 0.8888 0.8888 0.5085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20446.48403512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10624555 PAW double counting = 19019.01313915 -18874.74951293 entropy T*S EENTRO = 0.04447727 eigenvalues EBANDS = -2226.96148026 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46285867 eV energy without entropy = -383.50733595 energy(sigma->0) = -383.47768443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2562824E-01 (-0.2948849E-01) number of electron 184.0000018 magnetization augmentation part 6.1610589 magnetization Broyden mixing: rms(total) = 0.87854E-01 rms(broyden)= 0.87615E-01 rms(prec ) = 0.10408E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0945 2.2983 1.1959 0.9392 0.8873 0.8873 0.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20453.22731225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.21038588 PAW double counting = 19014.03068384 -18869.73923644 entropy T*S EENTRO = 0.05154513 eigenvalues EBANDS = -2220.33160427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43723044 eV energy without entropy = -383.48877556 energy(sigma->0) = -383.45441215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2420044E-01 (-0.7355867E-02) number of electron 184.0000018 magnetization augmentation part 6.1573078 magnetization Broyden mixing: rms(total) = 0.63257E-01 rms(broyden)= 0.63159E-01 rms(prec ) = 0.79461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 2.0073 2.0073 1.1131 1.1131 0.7778 0.4871 0.4089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20462.55402621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39940216 PAW double counting = 19025.96043753 -18881.64140959 entropy T*S EENTRO = 0.05119143 eigenvalues EBANDS = -2211.19693299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41303000 eV energy without entropy = -383.46422143 energy(sigma->0) = -383.43009381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.6750778E-02 (-0.5673734E-02) number of electron 184.0000018 magnetization augmentation part 6.1563960 magnetization Broyden mixing: rms(total) = 0.11882E+00 rms(broyden)= 0.11853E+00 rms(prec ) = 0.13299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0491 2.1066 2.1066 1.0779 1.0779 0.6802 0.6802 0.3317 0.3317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20481.64097650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69212857 PAW double counting = 18998.57696253 -18854.19163385 entropy T*S EENTRO = 0.05342558 eigenvalues EBANDS = -2192.46449322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40627922 eV energy without entropy = -383.45970480 energy(sigma->0) = -383.42408774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1437257E-01 (-0.2151323E-01) number of electron 184.0000019 magnetization augmentation part 6.1584504 magnetization Broyden mixing: rms(total) = 0.95022E-01 rms(broyden)= 0.94624E-01 rms(prec ) = 0.10679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0089 2.1859 2.1859 1.0806 1.0806 0.7924 0.7924 0.3935 0.2844 0.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20485.80303789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76335393 PAW double counting = 18996.18179431 -18851.78940800 entropy T*S EENTRO = 0.05627031 eigenvalues EBANDS = -2188.36918699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39190665 eV energy without entropy = -383.44817696 energy(sigma->0) = -383.41066342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.8601256E-02 (-0.6630411E-02) number of electron 184.0000018 magnetization augmentation part 6.1545433 magnetization Broyden mixing: rms(total) = 0.57154E-01 rms(broyden)= 0.56902E-01 rms(prec ) = 0.67243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0931 2.6290 2.6290 1.0595 1.0595 0.9418 0.9418 0.6680 0.4026 0.2997 0.2997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20492.41636697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87317193 PAW double counting = 18991.94781502 -18847.54466810 entropy T*S EENTRO = 0.04962305 eigenvalues EBANDS = -2181.86118800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38330539 eV energy without entropy = -383.43292845 energy(sigma->0) = -383.39984641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2533744E-02 (-0.2550000E-02) number of electron 184.0000018 magnetization augmentation part 6.1509068 magnetization Broyden mixing: rms(total) = 0.30803E-01 rms(broyden)= 0.30608E-01 rms(prec ) = 0.37272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1131 2.9869 2.5839 0.9903 0.9903 1.0947 1.0947 0.9330 0.5300 0.4324 0.3037 0.3037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20509.99483826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13222868 PAW double counting = 18968.31356088 -18823.87986306 entropy T*S EENTRO = 0.04925247 eigenvalues EBANDS = -2164.56942004 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38077165 eV energy without entropy = -383.43002412 energy(sigma->0) = -383.39718914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4728252E-02 (-0.5532071E-03) number of electron 184.0000018 magnetization augmentation part 6.1504458 magnetization Broyden mixing: rms(total) = 0.16733E-01 rms(broyden)= 0.16695E-01 rms(prec ) = 0.22305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1240 3.3227 2.5067 1.0191 1.0191 1.1659 1.1659 0.9900 0.6921 0.5697 0.4234 0.3065 0.3065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20517.54797944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21521505 PAW double counting = 18958.40661117 -18813.96473051 entropy T*S EENTRO = 0.04905195 eigenvalues EBANDS = -2157.11197580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38549990 eV energy without entropy = -383.43455185 energy(sigma->0) = -383.40185055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9049390E-02 (-0.2098783E-03) number of electron 184.0000018 magnetization augmentation part 6.1502307 magnetization Broyden mixing: rms(total) = 0.25083E-01 rms(broyden)= 0.25064E-01 rms(prec ) = 0.29581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 4.0724 2.4558 1.9451 1.1403 1.1403 0.9559 0.9559 0.8429 0.8429 0.5729 0.4200 0.3052 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20524.27233510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26441411 PAW double counting = 18946.88776820 -18802.44009044 entropy T*S EENTRO = 0.04855083 eigenvalues EBANDS = -2150.45116458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39454929 eV energy without entropy = -383.44310013 energy(sigma->0) = -383.41073290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1159556E-01 (-0.2972958E-03) number of electron 184.0000018 magnetization augmentation part 6.1503720 magnetization Broyden mixing: rms(total) = 0.13604E-01 rms(broyden)= 0.13530E-01 rms(prec ) = 0.15678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2652 4.7071 2.3927 2.2841 1.1519 1.1519 0.9205 0.9205 0.9222 0.9222 0.6563 0.6563 0.4170 0.3052 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20533.11515529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32128343 PAW double counting = 18934.28241107 -18789.83154564 entropy T*S EENTRO = 0.04935682 eigenvalues EBANDS = -2141.68080292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40614486 eV energy without entropy = -383.45550167 energy(sigma->0) = -383.42259713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6497000E-02 (-0.1478107E-03) number of electron 184.0000018 magnetization augmentation part 6.1504732 magnetization Broyden mixing: rms(total) = 0.70157E-02 rms(broyden)= 0.69561E-02 rms(prec ) = 0.83171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 5.2478 2.4548 2.4548 1.1833 1.1833 1.0917 0.8936 0.8936 0.9381 0.9381 0.6260 0.6260 0.4168 0.3052 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20536.43741101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33626201 PAW double counting = 18932.93942017 -18788.48810400 entropy T*S EENTRO = 0.04942897 eigenvalues EBANDS = -2138.38054566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41264186 eV energy without entropy = -383.46207082 energy(sigma->0) = -383.42911818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6963522E-02 (-0.5766169E-04) number of electron 184.0000018 magnetization augmentation part 6.1500845 magnetization Broyden mixing: rms(total) = 0.90292E-02 rms(broyden)= 0.90172E-02 rms(prec ) = 0.10059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 5.8633 2.8678 2.4666 1.3489 1.3489 1.3657 0.8587 0.8587 0.9168 0.9168 0.7254 0.7254 0.6347 0.4171 0.3052 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20538.34557592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33623347 PAW double counting = 18937.12304635 -18792.67223935 entropy T*S EENTRO = 0.04950071 eigenvalues EBANDS = -2136.47887830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41960538 eV energy without entropy = -383.46910609 energy(sigma->0) = -383.43610561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5831426E-02 (-0.2572882E-04) number of electron 184.0000018 magnetization augmentation part 6.1499672 magnetization Broyden mixing: rms(total) = 0.76231E-02 rms(broyden)= 0.76223E-02 rms(prec ) = 0.84042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 6.7927 3.1109 2.2984 1.9119 1.2012 1.2012 1.0538 1.0538 0.8957 0.8957 0.8638 0.8638 0.6314 0.6314 0.4169 0.3052 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20539.62116477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33060868 PAW double counting = 18942.11519394 -18797.66446325 entropy T*S EENTRO = 0.04944175 eigenvalues EBANDS = -2135.20336082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42543680 eV energy without entropy = -383.47487855 energy(sigma->0) = -383.44191739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3294474E-02 (-0.1902226E-04) number of electron 184.0000018 magnetization augmentation part 6.1500228 magnetization Broyden mixing: rms(total) = 0.28972E-02 rms(broyden)= 0.28788E-02 rms(prec ) = 0.33105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 7.0930 3.3284 2.1824 2.1824 1.3055 1.3055 1.1168 1.1168 0.9129 0.9129 0.8247 0.8247 0.7121 0.6515 0.6515 0.4169 0.3052 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.26763075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32526711 PAW double counting = 18942.26213709 -18797.81009613 entropy T*S EENTRO = 0.04927822 eigenvalues EBANDS = -2134.55599450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42873128 eV energy without entropy = -383.47800950 energy(sigma->0) = -383.44515735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2228137E-02 (-0.1116681E-04) number of electron 184.0000018 magnetization augmentation part 6.1499897 magnetization Broyden mixing: rms(total) = 0.12072E-02 rms(broyden)= 0.11885E-02 rms(prec ) = 0.14686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 7.4165 3.5953 2.1896 2.1896 1.4030 1.4030 1.1809 1.1809 0.9525 0.9525 0.8832 0.8832 0.9126 0.7333 0.6487 0.6487 0.4169 0.3052 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.45718143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32135852 PAW double counting = 18943.64186503 -18799.18979766 entropy T*S EENTRO = 0.04923368 eigenvalues EBANDS = -2134.36474523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43095941 eV energy without entropy = -383.48019310 energy(sigma->0) = -383.44737064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1347274E-02 (-0.4496672E-05) number of electron 184.0000018 magnetization augmentation part 6.1499662 magnetization Broyden mixing: rms(total) = 0.12025E-02 rms(broyden)= 0.12016E-02 rms(prec ) = 0.13807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5535 7.8466 4.0111 2.4768 2.4768 1.7817 1.3463 1.3463 1.1070 1.1070 0.9177 0.9177 0.8939 0.8939 0.8205 0.8205 0.6396 0.6396 0.4169 0.3052 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.57433656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31927816 PAW double counting = 18944.52094525 -18800.06899771 entropy T*S EENTRO = 0.04922719 eigenvalues EBANDS = -2134.24673068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43230669 eV energy without entropy = -383.48153388 energy(sigma->0) = -383.44871575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9603072E-03 (-0.4149498E-05) number of electron 184.0000018 magnetization augmentation part 6.1498403 magnetization Broyden mixing: rms(total) = 0.25074E-02 rms(broyden)= 0.25024E-02 rms(prec ) = 0.27419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5952 8.1886 4.7104 2.6375 2.6375 1.5971 1.5971 1.2702 1.1013 1.1013 1.0685 1.0685 0.9120 0.9120 0.8455 0.8455 0.6886 0.6451 0.6451 0.3052 0.3052 0.4169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.63719113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31783906 PAW double counting = 18944.48194502 -18800.03000216 entropy T*S EENTRO = 0.04914853 eigenvalues EBANDS = -2134.18331399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43326700 eV energy without entropy = -383.48241553 energy(sigma->0) = -383.44964984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3579237E-03 (-0.1270692E-05) number of electron 184.0000018 magnetization augmentation part 6.1498353 magnetization Broyden mixing: rms(total) = 0.12323E-02 rms(broyden)= 0.12303E-02 rms(prec ) = 0.13341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5991 8.2122 4.9066 2.6461 2.6461 2.0034 1.3817 1.3817 1.2605 1.2605 0.9048 0.9048 1.0095 1.0095 0.8763 0.8763 0.7940 0.7940 0.6423 0.6423 0.3052 0.3052 0.4169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.66994154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31723229 PAW double counting = 18944.26718199 -18799.81529225 entropy T*S EENTRO = 0.04921996 eigenvalues EBANDS = -2134.15033304 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43362492 eV energy without entropy = -383.48284488 energy(sigma->0) = -383.45003157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1592515E-03 (-0.1032591E-05) number of electron 184.0000018 magnetization augmentation part 6.1498628 magnetization Broyden mixing: rms(total) = 0.56182E-03 rms(broyden)= 0.55641E-03 rms(prec ) = 0.61731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5779 8.1882 5.0454 2.5807 2.5807 1.7792 1.7792 1.3524 1.3524 1.2565 1.0663 1.0663 0.9110 0.9110 0.8328 0.8328 0.8537 0.8537 0.7347 0.6435 0.6435 0.3052 0.3052 0.4169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.68934676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31719829 PAW double counting = 18943.70777903 -18799.25588347 entropy T*S EENTRO = 0.04924818 eigenvalues EBANDS = -2134.13108711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43378417 eV energy without entropy = -383.48303235 energy(sigma->0) = -383.45020023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5235779E-04 (-0.2437557E-06) number of electron 184.0000018 magnetization augmentation part 6.1498800 magnetization Broyden mixing: rms(total) = 0.30038E-03 rms(broyden)= 0.29877E-03 rms(prec ) = 0.33893E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5788 8.3393 5.2487 2.6411 2.6411 1.9333 1.9333 1.1351 1.1351 1.2365 1.2365 0.3052 0.3052 0.9132 0.9132 1.1211 0.9425 0.9425 0.4169 0.8038 0.8038 0.8884 0.6432 0.6432 0.7689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.69171087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31690830 PAW double counting = 18943.70837826 -18799.25650267 entropy T*S EENTRO = 0.04922196 eigenvalues EBANDS = -2134.12843918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43383653 eV energy without entropy = -383.48305849 energy(sigma->0) = -383.45024385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.4248871E-04 (-0.1124076E-06) number of electron 184.0000018 magnetization augmentation part 6.1498842 magnetization Broyden mixing: rms(total) = 0.21934E-03 rms(broyden)= 0.21929E-03 rms(prec ) = 0.25528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6374 8.4680 5.5596 2.9606 2.5689 2.2693 2.2693 1.4999 1.4999 1.0542 1.0542 1.1500 1.1500 0.9194 0.9194 0.3052 0.3052 0.4169 0.9743 0.9743 0.8507 0.8507 0.6435 0.6435 0.8466 0.7810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.70014988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31689852 PAW double counting = 18943.69549787 -18799.24364741 entropy T*S EENTRO = 0.04922238 eigenvalues EBANDS = -2134.12000817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43387902 eV energy without entropy = -383.48310140 energy(sigma->0) = -383.45028648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9199828E-04 (-0.4147325E-06) number of electron 184.0000018 magnetization augmentation part 6.1498661 magnetization Broyden mixing: rms(total) = 0.40078E-03 rms(broyden)= 0.39985E-03 rms(prec ) = 0.43149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6367 8.5442 5.9817 3.3841 2.5334 2.1779 2.0098 2.0098 1.1631 1.1631 1.2244 1.1263 1.1263 0.9156 0.9156 0.9927 0.9927 0.3052 0.3052 0.4169 0.8476 0.8476 0.6429 0.6429 0.7765 0.7765 0.7321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.72626072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31725691 PAW double counting = 18943.61221265 -18799.16041014 entropy T*S EENTRO = 0.04922536 eigenvalues EBANDS = -2134.09430274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43397102 eV energy without entropy = -383.48319637 energy(sigma->0) = -383.45037947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1806897E-04 (-0.1085722E-06) number of electron 184.0000018 magnetization augmentation part 6.1498671 magnetization Broyden mixing: rms(total) = 0.29418E-03 rms(broyden)= 0.29414E-03 rms(prec ) = 0.31442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6185 8.6239 5.9598 3.3499 2.3336 2.3336 2.1803 2.1803 1.1843 1.1843 1.1408 1.1408 0.3052 0.3052 1.1097 0.9080 0.9080 0.9797 0.9797 0.8386 0.8386 0.8605 0.8605 0.4169 0.7451 0.7451 0.6439 0.6439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.72883529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31716371 PAW double counting = 18943.47889287 -18799.02705565 entropy T*S EENTRO = 0.04922776 eigenvalues EBANDS = -2134.09169017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43398909 eV energy without entropy = -383.48321685 energy(sigma->0) = -383.45039834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5547561E-05 (-0.6717403E-07) number of electron 184.0000018 magnetization augmentation part 6.1498671 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14184.32660208 -Hartree energ DENC = -20540.73022828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31711149 PAW double counting = 18943.48346883 -18799.03159170 entropy T*S EENTRO = 0.04922893 eigenvalues EBANDS = -2134.09029157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43399463 eV energy without entropy = -383.48322356 energy(sigma->0) = -383.45040428 -------------------------------------------------------------------------------------------------------- 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 -57.5668 2 -57.3843 3 -57.9736 4 -57.6438 5 -57.5703 6 -58.0468 7 -93.0375 8 -93.5073 9 -93.0277 10 -92.7670 11 -92.7829 12 -93.1828 13 -93.5862 14 -93.1521 15 -92.7963 16 -92.9094 17 -79.3283 18 -79.6874 19 -80.4350 20 -80.2321 21 -79.5525 22 -79.8324 23 -80.5067 24 -80.2833 25 -71.9779 26 -72.2370 27 -72.2254 28 -71.9726 29 -72.1978 30 -72.3113 31 -41.7027 32 -41.6070 33 -43.3883 34 -41.2013 35 -41.1499 36 -41.2576 37 -41.7709 38 -41.8006 39 -41.7316 40 -44.7615 41 -44.6776 42 -39.7494 43 -39.8007 44 -39.7021 45 -39.8165 46 -39.7214 47 -39.8286 48 -42.9324 49 -42.8918 50 -42.8559 51 -42.9596 52 -41.7906 53 -41.7062 54 -43.5507 55 -41.4023 56 -41.3549 57 -41.4670 58 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-5.8961 2.00001 89 -5.4206 2.06028 90 -5.3908 2.02577 91 -5.3804 2.00639 92 -5.3456 1.90754 93 -0.8364 -0.00000 94 -0.7598 -0.00000 95 -0.3809 -0.00000 96 -0.3303 -0.00000 97 -0.2015 -0.00000 98 -0.1153 -0.00000 99 -0.0437 -0.00000 100 -0.0290 -0.00000 101 0.1507 0.00000 102 0.2444 0.00000 103 0.2807 0.00000 104 0.3343 0.00000 105 0.3806 0.00000 106 0.4020 0.00000 107 0.5109 0.00000 108 0.5208 0.00000 109 0.5482 0.00000 110 0.6088 0.00000 111 0.6318 0.00000 112 0.6595 0.00000 113 0.6740 0.00000 114 0.6996 0.00000 115 0.7491 0.00000 116 0.7713 0.00000 117 0.8062 0.00000 118 0.8132 0.00000 119 0.8336 0.00000 120 0.8482 0.00000 121 0.9020 0.00000 122 0.9228 0.00000 123 0.9318 0.00000 124 1.0475 0.00000 125 1.0598 0.00000 126 1.0788 0.00000 127 1.0882 0.00000 128 1.1161 0.00000 129 1.1606 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 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.535 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.315 0.002 -0.003 8.444 -0.003 0.005 0.003 0.004 0.002 -4.313 0.001 -0.003 8.439 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.005 8.444 -0.003 0.005 -18.658 0.005 -0.010 -0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.649 0.003 0.003 0.004 0.005 -0.002 8.432 -0.010 0.003 -18.636 total augmentation occupancy for first ion, spin component: 1 7.275 -3.086 0.098 0.197 -0.036 0.015 0.031 -0.006 -3.086 1.336 -0.074 -0.157 0.035 -0.008 -0.017 0.004 0.098 -0.074 1.593 -0.001 -0.006 0.138 -0.003 0.006 0.197 -0.157 -0.001 1.589 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.006 0.001 1.604 0.006 -0.002 0.125 0.015 -0.008 0.138 -0.003 0.006 0.012 -0.001 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4996.21676 3850.90049 5337.19669 622.33171 -445.65596 1337.11403 Hartree 6985.74468 5970.70328 7584.28431 531.94212 -378.59554 1300.37500 E(xc) -723.96533 -724.20743 -724.05779 0.25528 -0.29960 -0.08835 Local -13972.94508-11808.27023-14891.28820 -1149.09456 803.58211 -2640.63009 n-local -65.88566 -62.71120 -64.71337 -0.38020 0.03198 -2.29160 augment 10.97550 10.11510 10.11442 -0.25238 1.42670 0.00171 Kinetic 2747.44559 2741.04846 2723.82702 -5.22364 19.92741 5.52529 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6507988 -9.6587788 -11.8741647 -0.4216675 0.4170925 0.0059915 in kB -1.7180323 -1.7194529 -2.1138353 -0.0750651 0.0742507 0.0010666 external PRESSURE = -1.8504402 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.956E+02 -.320E+02 -.107E+03 -.945E+02 0.307E+02 0.104E+03 -.106E+01 0.133E+01 0.327E+01 0.176E-03 0.277E-04 0.733E-04 0.556E+02 0.183E+03 0.254E+02 -.553E+02 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-.261E+02 -.594E+02 -.552E+02 0.274E+02 0.673E+02 0.571E+02 -.114E+01 -.730E+01 -.173E+01 0.991E-04 0.781E-03 0.108E-03 -.765E+02 0.588E+02 -.460E+02 0.835E+02 -.641E+02 0.479E+02 -.611E+01 0.459E+01 -.169E+01 0.599E-03 -.414E-03 0.775E-04 -.702E+02 0.115E+02 0.646E+02 0.753E+02 -.100E+02 -.693E+02 -.516E+01 -.153E+01 0.473E+01 -.232E-04 0.664E-04 0.142E-05 -.345E+02 0.829E+02 -.319E+02 0.363E+02 -.878E+02 0.357E+02 -.188E+01 0.524E+01 -.410E+01 -.285E-04 0.511E-04 -.156E-04 ----------------------------------------------------------------------------------------------- 0.405E+02 -.601E+02 -.346E+02 0.369E-12 -.284E-12 0.483E-12 -.404E+02 0.600E+02 0.347E+02 0.870E-03 0.583E-02 -.154E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24171 10.56526 4.70963 0.041671 -0.022717 0.000271 7.78794 7.95439 3.99232 0.013296 -0.049374 0.000613 3.88664 9.14187 3.23074 0.003634 -0.001297 -0.004056 19.59107 12.76577 7.47238 0.059051 0.033150 0.009510 16.72576 11.60378 7.55854 -0.085468 -0.023616 -0.078673 18.07542 15.50018 7.47041 -0.020801 0.006679 -0.041369 7.85191 9.81554 4.08841 0.074139 -0.015148 -0.104814 4.84345 10.72953 3.49526 0.010605 0.001460 0.062213 10.60270 10.81736 5.23961 -0.079414 -0.160588 -0.100142 13.24804 9.49969 5.20340 0.061097 0.071289 0.155643 11.03047 8.46252 7.09779 -0.035680 0.045953 -0.030691 18.41120 11.48887 6.77335 -0.001652 -0.000918 0.031032 19.51006 14.49323 6.79717 0.006731 0.072635 0.016605 19.29837 8.43050 6.71584 0.096388 -0.059347 -0.121333 17.35071 6.39636 5.65314 -0.213939 0.237610 -0.175453 17.17644 7.30441 8.55874 0.581573 0.071253 0.646902 8.21262 10.43578 2.59819 0.062446 0.032302 0.012634 9.06367 10.22961 5.13502 -0.063124 0.034817 0.036588 5.57630 11.25307 2.08292 -0.044382 0.008257 0.008358 3.79040 11.94760 3.92501 -0.054546 0.037552 -0.013901 18.26991 11.65675 5.12906 0.080314 0.105748 0.059300 19.01433 9.99589 7.12464 -0.053424 -0.004030 -0.004133 19.41896 14.26165 5.13932 -0.053604 0.136116 -0.084161 20.93010 15.33114 7.03907 0.015682 -0.125472 -0.130110 11.63814 9.55379 5.85956 -0.064712 -0.073220 0.022060 10.14503 9.21012 8.37868 0.151765 0.138952 0.124754 13.85772 11.11411 5.25883 0.237648 0.114041 -0.105758 17.93713 7.38254 6.97852 -0.010452 0.071236 0.068182 18.27118 7.69437 9.87478 -1.652411 -0.129154 -0.982327 18.37160 5.14502 5.06828 0.310544 -0.512856 0.239340 5.89121 9.99484 5.58605 -0.004882 0.020919 0.038156 6.48321 11.58346 5.06330 -0.029533 -0.003033 0.017490 7.46981 10.88881 2.14755 -0.014665 -0.044831 0.037733 7.63039 7.48347 4.97183 -0.026804 -0.000480 0.075075 8.73694 7.56750 3.59229 0.016659 0.008849 -0.027702 6.98526 7.62203 3.31768 -0.019676 -0.014538 -0.020419 3.09346 9.27581 2.47854 0.009029 -0.016586 0.006318 3.41505 8.79540 4.16475 0.007515 0.008129 -0.022429 4.55206 8.33844 2.87971 -0.018859 0.001151 -0.004893 5.01069 11.71572 1.44519 -0.002682 0.023901 -0.042696 2.93196 11.69752 4.29917 0.010824 -0.001897 -0.010856 11.09626 11.21990 3.90158 0.042327 0.047270 -0.111003 10.56259 11.98521 6.15377 -0.018607 0.093593 0.105255 13.99034 8.47890 6.00567 0.027136 -0.038511 -0.002347 13.31995 9.13469 3.76584 -0.055481 -0.083721 -0.141636 10.09035 7.48274 6.48666 -0.020712 -0.034239 -0.006207 12.21650 7.77522 7.67716 0.009645 0.001388 0.029570 9.20081 9.54607 8.20516 -0.044272 -0.022181 -0.035673 10.62056 9.83741 9.03132 -0.061561 -0.128578 -0.113610 14.61542 11.38777 4.63300 -0.063531 -0.062955 -0.084596 14.00452 11.56407 6.15654 -0.054147 0.048284 0.201376 19.45729 12.78649 8.56736 0.034948 0.026370 0.004538 20.61548 12.40449 7.28499 0.074049 -0.020323 0.008938 18.67639 12.48207 4.78096 -0.071858 -0.112045 0.070333 16.70506 11.43047 8.64507 0.102038 0.000879 -0.047101 16.11849 10.82267 7.07995 -0.196239 -0.012031 0.039341 16.25807 12.57958 7.35285 -0.017591 -0.031164 0.005093 18.04629 16.50868 7.02747 0.017723 -0.014574 0.017433 18.13408 15.61342 8.56620 0.039337 -0.007696 -0.057976 17.10982 15.02016 7.24866 0.019889 -0.020265 -0.013418 19.61741 15.02171 4.56377 -0.024336 -0.130088 0.113255 20.93598 16.02601 7.70826 0.002831 0.161864 0.157746 19.63597 8.32802 5.25715 -0.009171 -0.008557 0.086630 20.47704 8.02300 7.53543 -0.028769 -0.023462 -0.013402 16.08961 5.77273 6.14449 -0.001532 -0.020123 0.041652 17.09679 7.26011 4.46016 0.015968 -0.019413 0.061075 16.06112 8.28694 8.68903 -0.006799 -0.013799 -0.039044 16.68863 5.90595 8.75618 -0.011617 0.060251 -0.031328 18.43315 8.65682 10.09492 0.184420 0.659185 0.208978 19.05184 7.12004 10.07943 0.976316 -0.643582 0.252658 19.11453 5.36673 4.40837 -0.029039 0.005058 0.009818 18.66098 4.37425 5.68507 -0.131265 0.320267 -0.279210 ----------------------------------------------------------------------------------- total drift: 0.031060 -0.061043 0.000196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4339946327 eV energy without entropy= -383.4832235628 energy(sigma->0) = -383.45040428 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.494 0.013 2.179 2 0.672 1.507 0.017 2.197 3 0.671 1.504 0.017 2.192 4 0.672 1.498 0.013 2.184 5 0.673 1.508 0.017 2.197 6 0.671 1.501 0.017 2.189 7 0.667 0.960 0.334 1.961 8 0.673 0.960 0.319 1.951 9 0.678 0.965 0.268 1.912 10 0.680 0.989 0.240 1.910 11 0.679 0.981 0.234 1.894 12 0.666 0.963 0.336 1.966 13 0.672 0.959 0.318 1.948 14 0.673 0.963 0.274 1.910 15 0.679 0.985 0.240 1.904 16 0.678 0.967 0.227 1.873 17 1.243 2.951 0.010 4.204 18 1.235 2.972 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.945 0.010 4.199 22 1.235 2.978 0.005 4.217 23 1.242 2.950 0.010 4.201 24 1.245 2.947 0.011 4.202 25 0.974 2.197 0.006 3.176 26 0.964 2.230 0.014 3.208 27 0.968 2.231 0.014 3.213 28 0.974 2.197 0.006 3.177 29 0.961 2.252 0.015 3.227 30 0.965 2.230 0.014 3.208 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.154 44 0.152 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.160 0.004 0.000 0.164 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 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 0.164 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 0.163 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.156 0.006 0.000 0.163 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.165 0.004 0.000 0.170 70 0.168 0.004 0.000 0.173 71 0.161 0.004 0.000 0.165 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 33.12 55.79 3.03 91.94 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 681.142 User time (sec): 605.555 System time (sec): 75.586 Elapsed time (sec): 683.799 Maximum memory used (kb): 1305744. Average memory used (kb): N/A Minor page faults: 382871 Major page faults: 0 Voluntary context switches: 12213