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 00:50:37 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 0.357 0.444 0.559- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.455 0.487 0.394- 39 1.10 37 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- 57 1.10 56 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- 17 1.65 18 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 1.63 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- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.586 0.574 0.387- 22 1.63 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 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.647 0.346 0.315- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.352 0.586 0.600- 33 0.98 7 1.65 18 0.283 0.528 0.517- 9 1.63 7 1.66 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 1.63 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- 49 1.02 48 1.02 11 1.72 27 0.141 0.485 0.720- 51 1.02 50 1.02 10 1.73 28 0.593 0.371 0.290- 14 1.73 16 1.76 15 1.76 29 0.688 0.392 0.264- 69 1.02 70 1.02 16 1.72 30 0.525 0.272 0.227- 71 1.02 72 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 0.449 0.451 0.449- 3 1.10 40 0.467 0.616 0.514- 19 0.97 41 0.468 0.621 0.315- 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 0.582 0.552- 5 1.10 58 0.636 0.795 0.522- 6 1.10 59 0.677 0.731 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 1.50 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) 0.361958930 0.556237950 0.413255280 0.357497990 0.444423220 0.558618060 0.454716220 0.486629370 0.394225490 0.628934100 0.636436200 0.349719680 0.596844950 0.541961560 0.502060110 0.641423810 0.741934300 0.503432500 0.338728690 0.529695520 0.523937680 0.423625930 0.567040270 0.408801700 0.233284650 0.532443360 0.558160530 0.191081850 0.445986460 0.699900710 0.214103350 0.386591460 0.517292910 0.585949300 0.573860450 0.387105550 0.623277970 0.724896180 0.386228580 0.580195100 0.448950480 0.247078990 0.549131930 0.314699420 0.313700630 0.647322730 0.345595940 0.315302040 0.351720120 0.586349790 0.599933190 0.283471330 0.527958320 0.516979960 0.436445310 0.602078720 0.507805630 0.436404130 0.618744680 0.325712690 0.535777260 0.609996430 0.381687970 0.586578160 0.509472370 0.320052670 0.568412960 0.739710820 0.374704310 0.651113730 0.774198080 0.316382520 0.213527210 0.454248220 0.592412440 0.207993610 0.407902830 0.406909090 0.140624220 0.485064690 0.719958000 0.592669020 0.370906560 0.290045890 0.688328930 0.391762300 0.264253350 0.525144960 0.271500810 0.226684610 0.351902840 0.520508310 0.360937850 0.346306060 0.604589290 0.396242760 0.381612590 0.604758210 0.590336160 0.348825160 0.405808940 0.509329650 0.341805620 0.430583310 0.622355270 0.393866500 0.443175410 0.568624280 0.490743330 0.496423280 0.391104440 0.445138360 0.462428430 0.331181860 0.448538070 0.451141960 0.448817930 0.467253860 0.616424560 0.513906010 0.468440710 0.620523830 0.314535770 0.231488210 0.576602930 0.638485790 0.204323940 0.560529870 0.486581440 0.184369700 0.372916610 0.714119460 0.222619740 0.475191110 0.765865950 0.257362990 0.350064460 0.523142550 0.176501000 0.341963110 0.543908670 0.235014290 0.422454500 0.370825390 0.180003070 0.431192880 0.384711170 0.139864330 0.534672310 0.735011290 0.112605280 0.471276920 0.686456430 0.662315390 0.618059720 0.368482130 0.628163730 0.637189900 0.276059580 0.538195640 0.659060620 0.376962470 0.628957330 0.515410460 0.504757660 0.570733490 0.506434120 0.522355590 0.597765250 0.582490280 0.551623230 0.636172710 0.794702970 0.521606170 0.677015420 0.730528630 0.512799630 0.622445110 0.711380080 0.551186890 0.557972430 0.785552450 0.371824520 0.668957490 0.809949710 0.341458380 0.532550090 0.447087220 0.218366540 0.609415370 0.465098580 0.169631270 0.569045570 0.263882640 0.374768540 0.512301220 0.352595890 0.356855730 0.656547910 0.351694450 0.412907970 0.651061780 0.274159180 0.287255510 0.701562650 0.432581990 0.294546830 0.691276930 0.394744670 0.196860920 0.502991210 0.294783850 0.185707940 0.542601470 0.236041870 0.192711290 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) 0.36195893 0.55623795 0.41325528 0.35749799 0.44442322 0.55861806 0.45471622 0.48662937 0.39422549 0.62893410 0.63643620 0.34971968 0.59684495 0.54196156 0.50206011 0.64142381 0.74193430 0.50343250 0.33872869 0.52969552 0.52393768 0.42362593 0.56704027 0.40880170 0.23328465 0.53244336 0.55816053 0.19108185 0.44598646 0.69990071 0.21410335 0.38659146 0.51729291 0.58594930 0.57386045 0.38710555 0.62327797 0.72489618 0.38622858 0.58019510 0.44895048 0.24707899 0.54913193 0.31469942 0.31370063 0.64732273 0.34559594 0.31530204 0.35172012 0.58634979 0.59993319 0.28347133 0.52795832 0.51697996 0.43644531 0.60207872 0.50780563 0.43640413 0.61874468 0.32571269 0.53577726 0.60999643 0.38168797 0.58657816 0.50947237 0.32005267 0.56841296 0.73971082 0.37470431 0.65111373 0.77419808 0.31638252 0.21352721 0.45424822 0.59241244 0.20799361 0.40790283 0.40690909 0.14062422 0.48506469 0.71995800 0.59266902 0.37090656 0.29004589 0.68832893 0.39176230 0.26425335 0.52514496 0.27150081 0.22668461 0.35190284 0.52050831 0.36093785 0.34630606 0.60458929 0.39624276 0.38161259 0.60475821 0.59033616 0.34882516 0.40580894 0.50932965 0.34180562 0.43058331 0.62235527 0.39386650 0.44317541 0.56862428 0.49074333 0.49642328 0.39110444 0.44513836 0.46242843 0.33118186 0.44853807 0.45114196 0.44881793 0.46725386 0.61642456 0.51390601 0.46844071 0.62052383 0.31453577 0.23148821 0.57660293 0.63848579 0.20432394 0.56052987 0.48658144 0.18436970 0.37291661 0.71411946 0.22261974 0.47519111 0.76586595 0.25736299 0.35006446 0.52314255 0.17650100 0.34196311 0.54390867 0.23501429 0.42245450 0.37082539 0.18000307 0.43119288 0.38471117 0.13986433 0.53467231 0.73501129 0.11260528 0.47127692 0.68645643 0.66231539 0.61805972 0.36848213 0.62816373 0.63718990 0.27605958 0.53819564 0.65906062 0.37696247 0.62895733 0.51541046 0.50475766 0.57073349 0.50643412 0.52235559 0.59776525 0.58249028 0.55162323 0.63617271 0.79470297 0.52160617 0.67701542 0.73052863 0.51279963 0.62244511 0.71138008 0.55118689 0.55797243 0.78555245 0.37182452 0.66895749 0.80994971 0.34145838 0.53255009 0.44708722 0.21836654 0.60941537 0.46509858 0.16963127 0.56904557 0.26388264 0.37476854 0.51230122 0.35259589 0.35685573 0.65654791 0.35169445 0.41290797 0.65106178 0.27415918 0.28725551 0.70156265 0.43258199 0.29454683 0.69127693 0.39474467 0.19686092 0.50299121 0.29478385 0.18570794 0.54260147 0.23604187 0.19271129 position of ions in cartesian coordinates (Angst): 10.85876790 11.12475900 6.19882920 10.72493970 8.88846440 8.37927090 13.64148660 9.73258740 5.91338235 18.86802300 12.72872400 5.24579520 17.90534850 10.83923120 7.53090165 19.24271430 14.83868600 7.55148750 10.16186070 10.59391040 7.85906520 12.70877790 11.34080540 6.13202550 6.99853950 10.64886720 8.37240795 5.73245550 8.91972920 10.49851065 6.42310050 7.73182920 7.75939365 17.57847900 11.47720900 5.80658325 18.69833910 14.49792360 5.79342870 17.40585300 8.97900960 3.70618485 16.47395790 6.29398840 4.70550945 19.41968190 6.91191880 4.72953060 10.55160360 11.72699580 8.99899785 8.50413990 10.55916640 7.75469940 13.09335930 12.04157440 7.61708445 13.09212390 12.37489360 4.88569035 16.07331780 12.19992860 5.72531955 17.59734480 10.18944740 4.80079005 17.05238880 14.79421640 5.62056465 19.53341190 15.48396160 4.74573780 6.40581630 9.08496440 8.88618660 6.23980830 8.15805660 6.10363635 4.21872660 9.70129380 10.79937000 17.78007060 7.41813120 4.35068835 20.64986790 7.83524600 3.96380025 15.75434880 5.43001620 3.40026915 10.55708520 10.41016620 5.41406775 10.38918180 12.09178580 5.94364140 11.44837770 12.09516420 8.85504240 10.46475480 8.11617880 7.63994475 10.25416860 8.61166620 9.33532905 11.81599500 8.86350820 8.52936420 14.72229990 9.92846560 5.86656660 13.35415080 9.24856860 4.96772790 13.45614210 9.02283920 6.73226895 14.01761580 12.32849120 7.70859015 14.05322130 12.41047660 4.71803655 6.94464630 11.53205860 9.57728685 6.12971820 11.21059740 7.29872160 5.53109100 7.45833220 10.71179190 6.67859220 9.50382220 11.48798925 7.72088970 7.00128920 7.84713825 5.29503000 6.83926220 8.15863005 7.05042870 8.44909000 5.56238085 5.40009210 8.62385760 5.77066755 4.19592990 10.69344620 11.02516935 3.37815840 9.42553840 10.29684645 19.86946170 12.36119440 5.52723195 18.84491190 12.74379800 4.14089370 16.14586920 13.18121240 5.65443705 18.86871990 10.30820920 7.57136490 17.12200470 10.12868240 7.83533385 17.93295750 11.64980560 8.27434845 19.08518130 15.89405940 7.82409255 20.31046260 14.61057260 7.69199445 18.67335330 14.22760160 8.26780335 16.73917290 15.71104900 5.57736780 20.06872470 16.19899420 5.12187570 15.97650270 8.94174440 3.27549810 18.28246110 9.30197160 2.54446905 17.07136710 5.27765280 5.62152810 15.36903660 7.05191780 5.35283595 19.69643730 7.03388900 6.19361955 19.53185340 5.48318360 4.30883265 21.04687950 8.65163980 4.41820245 20.73830790 7.89489340 2.95291380 15.08973630 5.89567700 2.78561910 16.27804410 4.72083740 2.89066935 -------------------------------------------------------------------------------------------------------- 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 1508460. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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 2390 Maximum index for augmentation-charges 4251 (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) : 0.1510219E+04 (-0.4352599E+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 = 15767.74517777 -Hartree energ DENC = -21285.93192193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91193719 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02209923 eigenvalues EBANDS = -1041.37869098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1510.21855346 eV energy without entropy = 1510.19645423 energy(sigma->0) = 1510.21118705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255916E+04 (-0.1178286E+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 = 15767.74517777 -Hartree energ DENC = -21285.93192193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91193719 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02756121 eigenvalues EBANDS = -2297.30044418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.30226224 eV energy without entropy = 254.27470103 energy(sigma->0) = 254.29307517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6116424E+03 (-0.6075144E+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 = 15767.74517777 -Hartree energ DENC = -21285.93192193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91193719 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02650947 eigenvalues EBANDS = -2908.94183075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.34017606 eV energy without entropy = -357.36668554 energy(sigma->0) = -357.34901256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7591492E+02 (-0.7558754E+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 = 15767.74517777 -Hartree energ DENC = -21285.93192193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91193719 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03367777 eigenvalues EBANDS = -2984.86392093 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25509795 eV energy without entropy = -433.28877571 energy(sigma->0) = -433.26632387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1750924E+01 (-0.1748124E+01) number of electron 183.9999955 magnetization augmentation part 8.2881762 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44201E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -21285.93192193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.91193719 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03389176 eigenvalues EBANDS = -2986.61505916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.00602218 eV energy without entropy = -435.03991394 energy(sigma->0) = -435.01731944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4582618E+02 (-0.1493260E+02) number of electron 183.9999959 magnetization augmentation part 6.4022978 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1515 1.1515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -21711.45674505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.20688257 PAW double counting = 10125.98398729 -9980.48879757 entropy T*S EENTRO = 0.04180636 eigenvalues EBANDS = -2535.45385547 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.17983850 eV energy without entropy = -389.22164486 energy(sigma->0) = -389.19377395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3440899E+01 (-0.1251682E+01) number of electron 183.9999959 magnetization augmentation part 6.1069465 magnetization Broyden mixing: rms(total) = 0.10378E+01 rms(broyden)= 0.10375E+01 rms(prec ) = 0.10626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 1.2904 1.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -21851.37383006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39965806 PAW double counting = 15040.80849233 -14896.04361523 entropy T*S EENTRO = 0.04633190 eigenvalues EBANDS = -2399.56285953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.73893916 eV energy without entropy = -385.78527105 energy(sigma->0) = -385.75438312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1415713E+01 (-0.2200747E+00) number of electron 183.9999959 magnetization augmentation part 6.2049478 magnetization Broyden mixing: rms(total) = 0.42191E+00 rms(broyden)= 0.42186E+00 rms(prec ) = 0.44048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 2.3026 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -21922.09557775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.34826035 PAW double counting = 17246.38648668 -17101.83865207 entropy T*S EENTRO = 0.02687443 eigenvalues EBANDS = -2331.13750105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.32322605 eV energy without entropy = -384.35010048 energy(sigma->0) = -384.33218419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.5656107E+00 (-0.7081732E-01) number of electron 183.9999959 magnetization augmentation part 6.1742297 magnetization Broyden mixing: rms(total) = 0.10811E+00 rms(broyden)= 0.10792E+00 rms(prec ) = 0.12735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 2.3099 1.0834 0.9838 0.9838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22005.92526516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64382933 PAW double counting = 18954.90673694 -18810.67368096 entropy T*S EENTRO = 0.03627283 eigenvalues EBANDS = -2250.73239174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.75761540 eV energy without entropy = -383.79388822 energy(sigma->0) = -383.76970634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.3878370E-01 (-0.3387832E-01) number of electron 183.9999959 magnetization augmentation part 6.1633159 magnetization Broyden mixing: rms(total) = 0.77642E-01 rms(broyden)= 0.77469E-01 rms(prec ) = 0.94199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 2.2437 1.4751 1.0440 1.0440 0.5933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22022.54711271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06339704 PAW double counting = 18999.07435572 -18854.80344186 entropy T*S EENTRO = 0.03289775 eigenvalues EBANDS = -2234.52581100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71883170 eV energy without entropy = -383.75172944 energy(sigma->0) = -383.72979761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3388777E-01 (-0.2168092E-02) number of electron 183.9999958 magnetization augmentation part 6.1627144 magnetization Broyden mixing: rms(total) = 0.62997E-01 rms(broyden)= 0.62934E-01 rms(prec ) = 0.78048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 2.0255 2.0255 1.0670 1.0670 0.8267 0.8267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22036.87607902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30288964 PAW double counting = 18986.69816967 -18842.36625606 entropy T*S EENTRO = 0.04227346 eigenvalues EBANDS = -2220.47282498 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68494393 eV energy without entropy = -383.72721738 energy(sigma->0) = -383.69903508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) : 0.8792023E-02 (-0.2521859E-01) number of electron 183.9999959 magnetization augmentation part 6.1600339 magnetization Broyden mixing: rms(total) = 0.92087E-01 rms(broyden)= 0.91757E-01 rms(prec ) = 0.10461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 2.1714 2.1714 1.1600 1.1600 1.0525 0.6371 0.3532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22055.55423815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63647859 PAW double counting = 18975.60674900 -18831.22855777 entropy T*S EENTRO = 0.03834250 eigenvalues EBANDS = -2202.16180942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67615190 eV energy without entropy = -383.71449440 energy(sigma->0) = -383.68893274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1077244E-01 (-0.6328068E-02) number of electron 183.9999959 magnetization augmentation part 6.1603582 magnetization Broyden mixing: rms(total) = 0.10459E+00 rms(broyden)= 0.10443E+00 rms(prec ) = 0.11535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 2.4594 2.4594 1.1293 1.1293 1.0204 0.4312 0.4312 0.4180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22065.34769979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80615214 PAW double counting = 18979.09255343 -18834.69170450 entropy T*S EENTRO = 0.04194130 eigenvalues EBANDS = -2192.55350541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66537947 eV energy without entropy = -383.70732076 energy(sigma->0) = -383.67935990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.1421855E-01 (-0.6051127E-02) number of electron 183.9999959 magnetization augmentation part 6.1601670 magnetization Broyden mixing: rms(total) = 0.54222E-01 rms(broyden)= 0.53947E-01 rms(prec ) = 0.63359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1834 2.6115 2.6115 1.0887 1.0887 0.9771 0.8418 0.6049 0.6049 0.2216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22072.52562159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90241363 PAW double counting = 18965.44991712 -18821.02555402 entropy T*S EENTRO = 0.03851161 eigenvalues EBANDS = -2185.47771103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65116091 eV energy without entropy = -383.68967252 energy(sigma->0) = -383.66399812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2891507E-02 (-0.2313529E-02) number of electron 183.9999959 magnetization augmentation part 6.1582671 magnetization Broyden mixing: rms(total) = 0.21547E-01 rms(broyden)= 0.21128E-01 rms(prec ) = 0.28707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2190 2.7279 2.7279 1.2203 1.2203 1.0736 1.0736 0.7035 0.6095 0.6095 0.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22080.50302248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00167344 PAW double counting = 18948.57771172 -18804.14074864 entropy T*S EENTRO = 0.03990886 eigenvalues EBANDS = -2177.61645868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65405242 eV energy without entropy = -383.69396128 energy(sigma->0) = -383.66735537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.8478700E-02 (-0.7051965E-03) number of electron 183.9999959 magnetization augmentation part 6.1565504 magnetization Broyden mixing: rms(total) = 0.12817E-01 rms(broyden)= 0.12804E-01 rms(prec ) = 0.19147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 3.4651 2.5204 1.4184 1.4184 1.0358 1.0358 0.9617 0.6473 0.5997 0.5997 0.2237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22089.18659299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10236610 PAW double counting = 18942.17926517 -18797.73766850 entropy T*S EENTRO = 0.03915539 eigenvalues EBANDS = -2169.04593965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66253112 eV energy without entropy = -383.70168651 energy(sigma->0) = -383.67558292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1047982E-01 (-0.7249544E-03) number of electron 183.9999959 magnetization augmentation part 6.1564029 magnetization Broyden mixing: rms(total) = 0.24707E-01 rms(broyden)= 0.24631E-01 rms(prec ) = 0.27977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 3.7287 2.4731 1.6416 1.0660 1.0660 1.1239 1.1239 1.0541 0.5937 0.5937 0.6407 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22097.97161453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17516315 PAW double counting = 18929.54555347 -18785.09520412 entropy T*S EENTRO = 0.04143156 eigenvalues EBANDS = -2160.35522384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67301094 eV energy without entropy = -383.71444249 energy(sigma->0) = -383.68682145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.8034560E-02 (-0.6280141E-03) number of electron 183.9999959 magnetization augmentation part 6.1561352 magnetization Broyden mixing: rms(total) = 0.86673E-02 rms(broyden)= 0.85944E-02 rms(prec ) = 0.11041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 4.8614 2.2899 2.2899 1.2801 1.2801 1.0825 1.0825 0.9487 0.8409 0.5932 0.5932 0.5644 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22102.74252541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20572600 PAW double counting = 18928.45630869 -18784.00546381 entropy T*S EENTRO = 0.04038633 eigenvalues EBANDS = -2155.62236066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68104550 eV energy without entropy = -383.72143182 energy(sigma->0) = -383.69450760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9440828E-02 (-0.2092515E-03) number of electron 183.9999959 magnetization augmentation part 6.1565039 magnetization Broyden mixing: rms(total) = 0.76837E-02 rms(broyden)= 0.76371E-02 rms(prec ) = 0.89205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 5.5442 2.4483 2.4483 1.2707 1.2707 1.0996 1.0996 0.5920 0.5920 1.0270 1.0270 0.8008 0.5909 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22107.86413315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22762451 PAW double counting = 18925.40329921 -18780.94923648 entropy T*S EENTRO = 0.03993388 eigenvalues EBANDS = -2150.53485766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69048632 eV energy without entropy = -383.73042020 energy(sigma->0) = -383.70379762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.5991281E-02 (-0.1895123E-03) number of electron 183.9999959 magnetization augmentation part 6.1559779 magnetization Broyden mixing: rms(total) = 0.52355E-02 rms(broyden)= 0.51929E-02 rms(prec ) = 0.60237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4651 6.1070 2.7754 2.4105 1.4603 1.4603 1.2379 1.0888 1.0888 0.5917 0.5917 0.8236 0.8236 0.6462 0.6462 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22109.51556167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22654091 PAW double counting = 18925.66332679 -18781.20953778 entropy T*S EENTRO = 0.04045827 eigenvalues EBANDS = -2148.88858748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69647760 eV energy without entropy = -383.73693587 energy(sigma->0) = -383.70996369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4957083E-02 (-0.6552638E-04) number of electron 183.9999959 magnetization augmentation part 6.1557105 magnetization Broyden mixing: rms(total) = 0.30174E-02 rms(broyden)= 0.29997E-02 rms(prec ) = 0.35875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4928 6.6556 2.9828 2.4188 1.4989 1.4989 1.0680 1.0680 1.0317 1.0317 1.0293 0.5921 0.5921 0.7912 0.7912 0.6104 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22110.36382435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22058703 PAW double counting = 18928.40477164 -18783.95108524 entropy T*S EENTRO = 0.04019873 eigenvalues EBANDS = -2148.03896586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70143469 eV energy without entropy = -383.74163341 energy(sigma->0) = -383.71483426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2633663E-02 (-0.1175817E-04) number of electron 183.9999959 magnetization augmentation part 6.1557657 magnetization Broyden mixing: rms(total) = 0.27586E-02 rms(broyden)= 0.27572E-02 rms(prec ) = 0.31878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5752 7.1852 3.4202 2.3850 1.8475 1.8475 1.3059 1.0991 1.0991 1.0437 1.0437 0.5919 0.5919 0.9870 0.7428 0.7428 0.6210 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22110.77630391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21645189 PAW double counting = 18929.48119417 -18785.02700777 entropy T*S EENTRO = 0.04026256 eigenvalues EBANDS = -2147.62554865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70406835 eV energy without entropy = -383.74433091 energy(sigma->0) = -383.71748920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.3444098E-02 (-0.3125494E-04) number of electron 183.9999959 magnetization augmentation part 6.1559256 magnetization Broyden mixing: rms(total) = 0.11263E-02 rms(broyden)= 0.11110E-02 rms(prec ) = 0.13442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5902 7.5696 3.8719 2.3145 2.3145 1.4791 1.4791 1.0473 1.0473 1.0744 1.0744 0.5919 0.5919 0.9566 0.8408 0.7669 0.7669 0.6134 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22110.99951849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20773056 PAW double counting = 18930.59462743 -18786.14003800 entropy T*S EENTRO = 0.04041197 eigenvalues EBANDS = -2147.39760928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70751245 eV energy without entropy = -383.74792441 energy(sigma->0) = -383.72098310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8849338E-03 (-0.3634170E-05) number of electron 183.9999959 magnetization augmentation part 6.1558589 magnetization Broyden mixing: rms(total) = 0.10476E-02 rms(broyden)= 0.10460E-02 rms(prec ) = 0.11937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6040 7.7145 3.9753 2.4479 2.4479 1.4913 1.4913 1.1649 1.1649 1.1193 1.1193 1.0553 0.5919 0.5919 0.8476 0.8476 0.7832 0.7832 0.6156 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22111.09465496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20627677 PAW double counting = 18931.14716091 -18786.69241461 entropy T*S EENTRO = 0.04042600 eigenvalues EBANDS = -2147.30207486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70839738 eV energy without entropy = -383.74882339 energy(sigma->0) = -383.72187272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.5662482E-03 (-0.2918028E-05) number of electron 183.9999959 magnetization augmentation part 6.1557657 magnetization Broyden mixing: rms(total) = 0.85280E-03 rms(broyden)= 0.85197E-03 rms(prec ) = 0.96729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6541 8.0948 4.6208 2.5399 2.5399 1.6743 1.6743 1.0305 1.0305 1.1190 1.1190 1.1413 1.1413 0.5919 0.5919 0.8930 0.8930 0.7733 0.7733 0.6159 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22111.12831863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20525715 PAW double counting = 18930.73690153 -18786.28196868 entropy T*S EENTRO = 0.04041972 eigenvalues EBANDS = -2147.26813808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70896363 eV energy without entropy = -383.74938335 energy(sigma->0) = -383.72243687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4558585E-03 (-0.2141709E-05) number of electron 183.9999959 magnetization augmentation part 6.1557267 magnetization Broyden mixing: rms(total) = 0.71095E-03 rms(broyden)= 0.70820E-03 rms(prec ) = 0.79255E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6651 8.3318 4.8846 2.6291 2.6291 1.6614 1.6614 1.0858 1.0858 1.3229 1.1305 1.1305 0.5919 0.5919 1.0710 0.9993 0.9993 0.8041 0.7596 0.7596 0.6151 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22111.16575393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20527445 PAW double counting = 18930.86021382 -18786.40546750 entropy T*S EENTRO = 0.04037005 eigenvalues EBANDS = -2147.23093974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70941949 eV energy without entropy = -383.74978954 energy(sigma->0) = -383.72287617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1776847E-03 (-0.7858779E-06) number of electron 183.9999959 magnetization augmentation part 6.1557416 magnetization Broyden mixing: rms(total) = 0.28908E-03 rms(broyden)= 0.28822E-03 rms(prec ) = 0.34425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6827 8.4261 5.1947 2.8028 2.6339 1.7473 1.5433 1.5433 1.1093 1.1093 1.2757 1.1067 1.1067 0.5919 0.5919 1.0156 1.0156 0.9896 0.8330 0.7715 0.7715 0.6153 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22111.18327882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20522216 PAW double counting = 18930.47697380 -18786.02219270 entropy T*S EENTRO = 0.04038967 eigenvalues EBANDS = -2147.21359465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70959717 eV energy without entropy = -383.74998684 energy(sigma->0) = -383.72306040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1107524E-03 (-0.5742861E-06) number of electron 183.9999959 magnetization augmentation part 6.1557734 magnetization Broyden mixing: rms(total) = 0.25729E-03 rms(broyden)= 0.25555E-03 rms(prec ) = 0.28984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7090 8.5600 5.5617 3.2092 2.5539 2.1198 1.5498 1.5498 1.1046 1.1046 1.4055 1.0882 1.0882 0.5919 0.5919 1.0406 1.0406 1.0521 0.8457 0.8457 0.7817 0.7817 0.6154 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22111.18206868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20494705 PAW double counting = 18930.24739409 -18785.79256964 entropy T*S EENTRO = 0.04041011 eigenvalues EBANDS = -2147.21470422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70970793 eV energy without entropy = -383.75011804 energy(sigma->0) = -383.72317796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6472888E-04 (-0.2247654E-06) number of electron 183.9999959 magnetization augmentation part 6.1557768 magnetization Broyden mixing: rms(total) = 0.21777E-03 rms(broyden)= 0.21769E-03 rms(prec ) = 0.24068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7482 8.6900 5.9981 3.5556 2.3927 2.3927 1.6809 1.5537 1.5537 1.1578 1.1578 1.1183 1.1183 0.5919 0.5919 1.1338 1.1338 1.0940 0.9195 0.9195 0.7726 0.7726 0.8201 0.6154 0.2236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22111.18774221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20499609 PAW double counting = 18930.16023795 -18785.70541576 entropy T*S EENTRO = 0.04040675 eigenvalues EBANDS = -2147.20913884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70977265 eV energy without entropy = -383.75017941 energy(sigma->0) = -383.72324157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3486032E-04 (-0.2366295E-06) number of electron 183.9999959 magnetization augmentation part 6.1557614 magnetization Broyden mixing: rms(total) = 0.12527E-03 rms(broyden)= 0.12434E-03 rms(prec ) = 0.13633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7473 8.7102 6.2317 3.7330 2.5129 2.4114 1.8363 1.8363 1.1498 1.1498 1.1790 1.1790 0.2236 0.5919 0.5919 1.2513 1.1479 1.1479 0.9713 0.9713 0.9911 0.8502 0.8502 0.7752 0.7752 0.6154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22111.19314038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20515978 PAW double counting = 18930.24354722 -18785.78877397 entropy T*S EENTRO = 0.04039141 eigenvalues EBANDS = -2147.20387494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70980751 eV energy without entropy = -383.75019892 energy(sigma->0) = -383.72327132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1340970E-04 (-0.8358964E-07) number of electron 183.9999959 magnetization augmentation part 6.1557576 magnetization Broyden mixing: rms(total) = 0.10664E-03 rms(broyden)= 0.10655E-03 rms(prec ) = 0.11348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7836 8.8039 6.6765 4.2434 2.6528 2.5277 1.9274 1.9274 1.1964 1.1964 1.2815 1.2815 0.2236 0.5919 0.5919 1.1469 1.1469 1.1178 1.1178 1.0820 0.6153 0.8965 0.8965 0.7728 0.7728 0.8430 0.8430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22111.19392190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20513994 PAW double counting = 18930.24650122 -18785.79174012 entropy T*S EENTRO = 0.04039468 eigenvalues EBANDS = -2147.20307811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70982092 eV energy without entropy = -383.75021560 energy(sigma->0) = -383.72328582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.8163941E-05 (-0.4545036E-07) number of electron 183.9999959 magnetization augmentation part 6.1557576 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15767.74517777 -Hartree energ DENC = -22111.19598522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20517946 PAW double counting = 18930.26767903 -18785.81291936 entropy T*S EENTRO = 0.04039351 eigenvalues EBANDS = -2147.20105988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70982909 eV energy without entropy = -383.75022260 energy(sigma->0) = -383.72329359 -------------------------------------------------------------------------------------------------------- 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 -57.2603 2 -57.2877 3 -57.3668 4 -57.9796 5 -57.8847 6 -58.2987 7 -92.9381 8 -92.9658 9 -93.1147 10 -92.9368 11 -92.9067 12 -93.6009 13 -93.8770 14 -93.4110 15 -93.0046 16 -93.1578 17 -79.2488 18 -79.7037 19 -79.9126 20 -79.5242 21 -80.0909 22 -80.1475 23 -80.8368 24 -80.5552 25 -72.0811 26 -72.2941 27 -72.4531 28 -72.1750 29 -72.6789 30 -72.3225 31 -41.3587 32 -41.2734 33 -43.3242 34 -41.1020 35 -41.0607 36 -41.1159 37 -41.1817 38 -41.1802 39 -41.1857 40 -44.2245 41 -43.7342 42 -39.8902 43 -39.7993 44 -39.9635 45 -39.9568 46 -39.8819 47 -39.9243 48 -42.9999 49 -43.0316 50 -43.1302 51 -43.1529 52 -42.0793 53 -42.0022 54 -43.9789 55 -41.6815 56 -41.6373 57 -41.7242 58 -42.1147 59 -42.0833 60 -42.0621 61 -45.1414 62 -44.9751 63 -40.1587 64 -40.1357 65 -40.0877 66 -40.0574 67 -40.0852 68 -40.0923 69 -43.4193 70 -43.3765 71 -43.0506 72 -43.0623 E-fermi : -5.2996 XC(G=0): -1.0306 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3571 2.00000 2 -24.8268 2.00000 3 -24.5939 2.00000 4 -24.4070 2.00000 5 -24.0586 2.00000 6 -23.9886 2.00000 7 -23.7955 2.00000 8 -23.4660 2.00000 9 -20.8426 2.00000 10 -20.6160 2.00000 11 -20.4920 2.00000 12 -20.4407 2.00000 13 -19.8131 2.00000 14 -19.6330 2.00000 15 -17.5908 2.00000 16 -17.1167 2.00000 17 -16.8169 2.00000 18 -16.7148 2.00000 19 -16.3326 2.00000 20 -16.0159 2.00000 21 -14.1479 2.00000 22 -13.7490 2.00000 23 -13.5043 2.00000 24 -13.0180 2.00000 25 -12.9046 2.00000 26 -12.8701 2.00000 27 -12.7383 2.00000 28 -12.5934 2.00000 29 -12.2204 2.00000 30 -12.0673 2.00000 31 -11.8185 2.00000 32 -11.7339 2.00000 33 -11.5792 2.00000 34 -11.4797 2.00000 35 -11.4767 2.00000 36 -11.4227 2.00000 37 -10.9080 2.00000 38 -10.5447 2.00000 39 -10.4605 2.00000 40 -10.3640 2.00000 41 -10.1566 2.00000 42 -10.0400 2.00000 43 -9.8589 2.00000 44 -9.7990 2.00000 45 -9.7417 2.00000 46 -9.7171 2.00000 47 -9.6604 2.00000 48 -9.6058 2.00000 49 -9.4935 2.00000 50 -9.4734 2.00000 51 -9.3641 2.00000 52 -9.2412 2.00000 53 -9.1632 2.00000 54 -9.1269 2.00000 55 -9.0225 2.00000 56 -8.9520 2.00000 57 -8.8509 2.00000 58 -8.7749 2.00000 59 -8.7641 2.00000 60 -8.5565 2.00000 61 -8.5261 2.00000 62 -8.5119 2.00000 63 -8.3913 2.00000 64 -8.2854 2.00000 65 -8.2372 2.00000 66 -8.2073 2.00000 67 -8.0631 2.00000 68 -7.8780 2.00000 69 -7.8490 2.00000 70 -7.7367 2.00000 71 -7.5789 2.00000 72 -7.5298 2.00000 73 -7.4628 2.00000 74 -7.4270 2.00000 75 -7.3778 2.00000 76 -7.2394 2.00000 77 -7.2035 2.00000 78 -7.1740 2.00000 79 -7.0294 2.00000 80 -6.9817 2.00000 81 -6.7746 2.00000 82 -6.6030 2.00000 83 -6.4997 2.00000 84 -6.4319 2.00000 85 -6.2899 2.00000 86 -6.2517 2.00000 87 -6.1699 2.00000 88 -5.8000 2.00229 89 -5.7721 2.00418 90 -5.5055 2.05583 91 -5.4918 2.04117 92 -5.4332 1.89652 93 -1.0713 -0.00000 94 -0.6168 -0.00000 95 -0.4515 -0.00000 96 -0.3657 -0.00000 97 -0.3320 -0.00000 98 -0.2153 -0.00000 99 -0.1175 -0.00000 100 0.0970 0.00000 101 0.1332 0.00000 102 0.1448 0.00000 103 0.1871 0.00000 104 0.2917 0.00000 105 0.3324 0.00000 106 0.3785 0.00000 107 0.4288 0.00000 108 0.4510 0.00000 109 0.4878 0.00000 110 0.5232 0.00000 111 0.5473 0.00000 112 0.6085 0.00000 113 0.6295 0.00000 114 0.6429 0.00000 115 0.7245 0.00000 116 0.7405 0.00000 117 0.7523 0.00000 118 0.7869 0.00000 119 0.8187 0.00000 120 0.8788 0.00000 121 0.8959 0.00000 122 0.9335 0.00000 123 0.9478 0.00000 124 0.9733 0.00000 125 0.9982 0.00000 126 1.0226 0.00000 127 1.0579 0.00000 128 1.0764 0.00000 129 1.0979 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 10.160 13.510 0.001 -0.003 -0.001 -0.002 0.009 0.005 13.510 17.963 0.001 -0.004 -0.002 -0.003 0.012 0.006 0.001 0.001 -4.300 -0.002 0.001 8.413 0.004 -0.002 -0.003 -0.004 -0.002 -4.295 -0.002 0.004 8.405 0.003 -0.001 -0.002 0.001 -0.002 -4.293 -0.002 0.003 8.402 -0.002 -0.003 8.413 0.004 -0.002 -18.598 -0.008 0.004 0.009 0.012 0.004 8.405 0.003 -0.008 -18.582 -0.006 0.005 0.006 -0.002 0.003 8.402 0.004 -0.006 -18.576 total augmentation occupancy for first ion, spin component: 1 7.253 -3.072 0.057 -0.172 -0.113 0.008 -0.026 -0.017 -3.072 1.326 -0.042 0.138 0.086 -0.004 0.015 0.010 0.057 -0.042 1.591 -0.001 0.001 0.139 0.005 -0.003 -0.172 0.138 -0.001 1.596 -0.006 0.005 0.129 0.003 -0.113 0.086 0.001 -0.006 1.597 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.026 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.010 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4795.13491 5325.61066 5646.98714 1915.62252 943.71525 -2167.99698 Hartree 6550.75764 7399.67338 8160.76740 1645.49103 772.22703 -1986.32774 E(xc) -723.01057 -723.77587 -724.96119 0.70087 0.40742 -0.18622 Local -13280.18922-14702.30948-15844.06533 -3534.87660 -1688.78462 4159.10621 n-local -65.14839 -62.87888 -66.48798 0.58799 0.55991 0.47199 augment 8.18143 9.78140 13.54247 -1.39942 -1.08686 -0.17491 Kinetic 2690.06663 2729.83782 2789.66784 -25.75043 -26.77345 -4.94761 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.4448228 -11.2982216 -11.7869076 0.3759586 0.2646751 -0.0552711 in kB -2.0374040 -2.0113061 -2.0983018 0.0669280 0.0471174 -0.0098394 external PRESSURE = -2.0490039 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 ----------------------------------------------------------------------------------------------- 0.112E+03 -.288E+02 0.113E+03 -.111E+03 0.282E+02 -.110E+03 -.156E+01 0.641E+00 -.298E+01 -.133E-03 0.326E-05 0.516E-04 -.358E+01 0.156E+03 -.740E+02 0.249E+01 -.153E+03 0.731E+02 0.114E+01 -.286E+01 0.892E+00 -.736E-04 0.202E-04 0.348E-04 0.167E+02 0.130E+03 0.258E+02 -.181E+02 -.128E+03 -.252E+02 0.145E+01 -.248E+01 -.507E+00 -.204E-03 0.886E-04 0.822E-04 -.179E+03 -.214E+02 0.534E+02 0.176E+03 0.216E+02 -.513E+02 0.295E+01 -.263E+00 -.217E+01 -.337E-04 0.440E-04 -.350E-04 -.106E+03 0.476E+02 -.174E+03 0.106E+03 -.467E+02 0.171E+03 0.686E+00 -.881E+00 0.276E+01 -.106E-04 0.258E-04 0.100E-03 -.121E+03 -.955E+02 -.137E+03 0.120E+03 0.948E+02 0.134E+03 0.908E+00 0.669E+00 0.267E+01 -.131E-04 -.502E-04 0.246E-04 0.332E+02 0.288E+02 0.388E+00 -.293E+02 -.299E+02 -.502E+00 -.409E+01 0.107E+01 0.596E-01 -.293E-03 -.638E-04 -.605E-04 0.659E+02 0.178E+02 0.474E+02 -.663E+02 -.207E+02 -.487E+02 0.349E+00 0.287E+01 0.121E+01 -.148E-03 0.366E-04 0.195E-04 0.173E+03 -.139E+03 -.230E+02 -.175E+03 0.141E+03 0.238E+02 0.189E+01 -.225E+01 -.701E+00 0.951E-04 -.498E-04 -.956E-04 0.597E+02 0.711E+02 -.137E+03 -.592E+02 -.720E+02 0.139E+03 -.458E+00 0.958E+00 -.228E+01 -.536E-03 0.288E-03 0.962E-04 0.870E+02 0.179E+03 0.151E+01 -.869E+02 -.181E+03 -.252E+01 -.915E-01 0.212E+01 0.101E+01 -.204E-04 0.193E-03 -.148E-03 -.121E+03 -.132E+02 -.475E+02 0.123E+03 0.145E+02 0.503E+02 -.188E+01 -.130E+01 -.272E+01 0.784E-06 0.101E-03 0.289E-04 -.124E+03 -.762E+02 -.329E+02 0.127E+03 0.746E+02 0.352E+02 -.210E+01 0.162E+01 -.224E+01 -.461E-04 -.214E-04 -.164E-04 -.152E+02 0.353E+02 0.189E+03 0.140E+02 -.368E+02 -.192E+03 0.126E+01 0.146E+01 0.348E+01 -.254E-04 0.345E-03 -.964E-04 0.289E+02 0.138E+03 -.674E+02 -.307E+02 -.139E+03 0.689E+02 0.170E+01 0.106E+01 -.164E+01 0.627E-04 0.227E-03 0.554E-03 -.143E+03 0.155E+03 -.507E+02 0.145E+03 -.156E+03 0.517E+02 -.178E+01 0.102E+01 -.936E+00 0.263E-03 0.330E-04 0.813E-04 0.878E+02 -.199E+03 -.275E+03 -.114E+03 0.206E+03 0.302E+03 0.266E+02 -.746E+01 -.267E+02 -.710E-05 -.109E-03 -.101E-03 0.166E+03 -.642E+02 0.672E+02 -.166E+03 0.624E+02 -.816E+02 0.545E+00 0.189E+01 0.143E+02 -.509E-04 0.373E-05 -.144E-03 -.439E+01 -.162E+03 -.225E+03 -.250E+02 0.163E+03 0.245E+03 0.294E+02 -.704E+00 -.200E+02 -.224E-03 -.708E-04 0.184E-04 0.135E+03 -.215E+03 0.258E+03 -.165E+03 0.233E+03 -.274E+03 0.307E+02 -.177E+02 0.163E+02 -.182E-03 -.625E-05 -.103E-04 0.850E+02 -.754E+02 0.109E+02 -.113E+03 0.529E+02 -.957E+01 0.279E+02 0.226E+02 -.130E+01 -.132E-03 0.297E-04 -.421E-04 -.125E+03 0.545E+02 0.951E+02 0.129E+03 -.566E+02 -.938E+02 -.402E+01 0.208E+01 -.136E+01 -.994E-04 0.374E-03 -.113E-04 0.105E+03 -.239E+03 0.304E+02 -.119E+03 0.209E+03 -.326E+02 0.142E+02 0.301E+02 0.214E+01 -.552E-04 -.138E-03 -.493E-04 -.218E+03 -.207E+03 0.188E+03 0.212E+03 0.196E+03 -.224E+03 0.614E+01 0.114E+02 0.358E+02 -.725E-04 -.168E-03 -.139E-03 0.128E+03 0.522E+02 -.528E+02 -.128E+03 -.531E+02 0.532E+02 -.581E+00 0.916E+00 -.357E+00 -.134E-03 0.916E-04 0.286E-04 0.141E+03 0.103E+03 0.161E+03 -.142E+03 -.118E+03 -.160E+03 0.128E+01 0.147E+02 -.151E+01 -.966E-04 -.207E-03 0.194E-04 0.191E+03 -.202E+02 -.107E+03 -.187E+03 0.112E+02 0.119E+03 -.412E+01 0.896E+01 -.112E+02 -.218E-03 0.796E-04 0.131E-03 -.695E+02 0.130E+03 0.338E+02 0.697E+02 -.131E+03 -.344E+02 -.112E+00 0.979E+00 0.610E+00 0.263E-03 0.282E-03 0.196E-03 -.252E+03 0.588E+02 0.563E+02 0.255E+03 -.702E+02 -.512E+02 -.325E+01 0.114E+02 -.517E+01 0.153E-03 0.677E-04 0.385E-04 0.674E+02 0.180E+03 0.816E+02 -.731E+02 -.185E+03 -.684E+02 0.580E+01 0.463E+01 -.131E+02 0.267E-05 0.110E-03 -.159E-03 0.403E+02 0.366E+02 0.703E+02 -.418E+02 -.400E+02 -.741E+02 0.148E+01 0.337E+01 0.377E+01 -.316E-04 -.177E-05 -.141E-05 0.532E+02 -.706E+02 0.390E+02 -.555E+02 0.752E+02 -.402E+02 0.226E+01 -.461E+01 0.126E+01 -.274E-04 -.181E-05 0.871E-05 -.591E+02 -.630E+02 -.345E+02 0.664E+02 0.662E+02 0.335E+02 -.735E+01 -.315E+01 0.102E+01 0.569E-04 0.112E-04 -.177E-04 0.140E+02 0.759E+02 0.288E+02 -.153E+02 -.797E+02 -.324E+02 0.127E+01 0.381E+01 0.357E+01 -.186E-04 0.116E-05 0.895E-05 0.190E+02 0.455E+02 -.698E+02 -.213E+02 -.469E+02 0.745E+02 0.228E+01 0.138E+01 -.467E+01 -.126E-04 0.393E-06 0.147E-04 -.507E+02 0.377E+02 -.324E+02 0.560E+02 -.379E+02 0.332E+02 -.529E+01 0.158E+00 -.773E+00 -.974E-05 -.172E-05 0.208E-04 -.384E+02 0.210E+02 0.442E+00 0.437E+02 -.201E+02 -.690E+00 -.531E+01 -.949E+00 0.255E+00 -.346E-04 0.304E-04 0.212E-04 0.254E+02 0.502E+02 0.625E+02 -.268E+02 -.526E+02 -.671E+02 0.136E+01 0.239E+01 0.462E+01 -.635E-04 0.247E-04 -.405E-05 0.579E+01 0.670E+02 -.418E+02 -.669E+01 -.705E+02 0.458E+02 0.878E+00 0.351E+01 -.400E+01 -.505E-04 0.247E-06 0.477E-04 -.796E+02 -.500E+02 -.471E+02 0.874E+02 0.525E+02 0.480E+02 -.780E+01 -.251E+01 -.945E+00 -.198E-04 -.275E-06 0.148E-04 -.600E+02 -.325E+02 0.552E+02 0.680E+02 0.328E+02 -.568E+02 -.798E+01 -.430E+00 0.155E+01 -.373E-04 0.486E-05 -.102E-04 0.262E+02 -.494E+02 -.381E+02 -.263E+02 0.513E+02 0.406E+02 0.604E-01 -.186E+01 -.246E+01 -.247E-04 -.569E-05 0.761E-05 0.539E+02 -.401E+02 0.319E+02 -.557E+02 0.412E+02 -.341E+02 0.179E+01 -.117E+01 0.224E+01 -.703E-05 -.163E-04 -.334E-06 0.224E+02 0.527E+02 -.278E+02 -.228E+02 -.558E+02 0.282E+02 0.424E+00 0.304E+01 -.487E+00 -.308E-04 0.691E-04 0.165E-04 -.719E+01 -.633E+01 -.515E+02 0.919E+01 0.755E+01 0.536E+02 -.199E+01 -.121E+01 -.209E+01 -.651E-04 0.115E-04 0.497E-06 -.125E+02 0.554E+02 -.191E+01 0.152E+02 -.570E+02 0.210E+01 -.268E+01 0.153E+01 -.192E+00 -.136E-05 0.231E-04 -.113E-04 0.477E+02 0.504E+02 -.463E+01 -.500E+02 -.523E+02 0.543E+01 0.231E+01 0.188E+01 -.803E+00 -.620E-05 0.400E-04 -.114E-04 -.310E+02 -.272E+01 0.686E+02 0.368E+02 0.469E+01 -.725E+02 -.574E+01 -.197E+01 0.387E+01 -.607E-04 -.755E-05 0.422E-04 0.881E+02 -.223E+02 0.491E+02 -.941E+02 0.255E+02 -.516E+02 0.598E+01 -.322E+01 0.241E+01 0.421E-04 -.144E-04 0.337E-04 0.332E+02 -.793E+02 -.321E+02 -.334E+02 0.863E+02 0.338E+02 0.163E+00 -.698E+01 -.171E+01 -.880E-05 -.316E-03 -.822E-04 0.929E+02 0.174E+02 0.231E+02 -.989E+02 -.194E+02 -.266E+02 0.597E+01 0.200E+01 0.347E+01 0.262E-03 0.116E-03 0.155E-03 -.973E+02 0.148E+02 -.743E+01 0.102E+03 -.165E+02 0.872E+01 -.480E+01 0.177E+01 -.129E+01 -.959E-05 0.130E-04 -.114E-06 -.359E+02 -.924E+01 0.828E+02 0.358E+02 0.929E+01 -.881E+02 0.622E-01 -.409E-01 0.528E+01 -.129E-04 0.159E-04 -.102E-04 0.151E+02 -.935E+02 0.998E+01 -.147E+02 0.101E+03 -.105E+02 -.374E+00 -.780E+01 0.569E+00 -.141E-04 0.522E-04 -.142E-04 -.775E+02 0.368E+02 -.383E+02 0.822E+02 -.394E+02 0.386E+02 -.468E+01 0.263E+01 -.243E+00 0.416E-05 0.841E-05 0.330E-04 0.172E+02 0.489E+02 -.563E+02 -.211E+02 -.524E+02 0.579E+02 0.382E+01 0.350E+01 -.152E+01 -.159E-04 0.355E-05 0.392E-04 -.235E+02 -.311E+02 -.767E+02 0.236E+02 0.350E+02 0.804E+02 -.130E+00 -.390E+01 -.367E+01 -.694E-05 -.454E-05 0.210E-04 -.142E+02 -.763E+02 -.407E+02 0.134E+02 0.814E+02 0.421E+02 0.760E+00 -.512E+01 -.140E+01 -.557E-05 -.518E-04 0.216E-05 -.856E+02 -.589E+01 -.328E+02 0.908E+02 0.478E+01 0.336E+02 -.522E+01 0.111E+01 -.749E+00 -.374E-04 -.897E-05 0.324E-05 0.205E+01 0.633E+01 -.703E+02 -.483E+01 -.930E+01 0.738E+02 0.277E+01 0.297E+01 -.356E+01 0.129E-04 0.133E-04 -.149E-04 0.425E+02 -.122E+03 0.805E+01 -.453E+02 0.130E+03 -.848E+01 0.289E+01 -.780E+01 0.431E+00 -.753E-05 -.532E-04 -.159E-05 -.812E+02 -.958E+02 -.180E+02 0.859E+02 0.102E+03 0.210E+02 -.467E+01 -.619E+01 -.298E+01 -.232E-04 -.511E-04 -.212E-04 0.336E+02 0.768E+01 0.468E+02 -.365E+02 -.772E+01 -.477E+02 0.296E+01 0.378E-01 0.901E+00 -.470E-04 0.927E-04 -.277E-04 -.319E+02 -.577E+01 0.640E+02 0.337E+02 0.645E+01 -.665E+02 -.181E+01 -.671E+00 0.242E+01 0.892E-05 0.646E-04 -.452E-04 -.137E+02 0.543E+02 -.348E+02 0.148E+02 -.564E+02 0.367E+02 -.117E+01 0.212E+01 -.190E+01 0.279E-04 -.202E-04 0.124E-03 0.307E+02 0.202E+02 -.223E+02 -.330E+02 -.186E+02 0.237E+02 0.233E+01 -.156E+01 -.138E+01 -.705E-04 0.646E-04 0.108E-03 -.375E+02 0.237E+02 -.495E+02 0.380E+02 -.235E+02 0.525E+02 -.560E+00 -.221E+00 -.300E+01 0.390E-04 0.425E-05 0.541E-04 -.324E+02 0.596E+02 0.876E+01 0.327E+02 -.626E+02 -.961E+01 -.262E+00 0.294E+01 0.843E+00 0.466E-04 0.320E-05 0.163E-04 -.750E+02 -.489E+02 -.252E+02 0.779E+02 0.547E+02 0.284E+02 -.290E+01 -.577E+01 -.328E+01 0.214E-04 0.528E-06 0.258E-05 -.472E+02 0.550E+01 0.874E+02 0.479E+02 -.513E+01 -.946E+02 -.685E+00 -.369E+00 0.718E+01 0.239E-04 0.191E-04 0.581E-05 0.586E+02 -.428E+01 0.619E+02 -.634E+02 0.749E+01 -.662E+02 0.476E+01 -.323E+01 0.427E+01 -.216E-03 0.145E-03 -.194E-03 -.318E+02 0.783E+02 0.509E+02 0.354E+02 -.833E+02 -.544E+02 -.362E+01 0.506E+01 0.353E+01 0.135E-03 -.197E-03 -.167E-03 ----------------------------------------------------------------------------------------------- -.102E+03 -.617E+02 0.531E+01 -.156E-12 0.199E-12 0.590E-12 0.102E+03 0.617E+02 -.532E+01 -.226E-02 0.164E-02 0.563E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.85877 11.12476 6.19883 -0.024009 0.010251 -0.015611 10.72494 8.88846 8.37927 0.038235 -0.015962 0.027951 13.64149 9.73259 5.91338 -0.009229 0.020823 0.004292 18.86802 12.72872 5.24580 0.008624 -0.005646 -0.008113 17.90535 10.83923 7.53090 -0.010862 0.006301 -0.013983 19.24271 14.83869 7.55149 -0.002506 -0.007101 -0.004504 10.16186 10.59391 7.85907 -0.213126 -0.047987 -0.054777 12.70878 11.34081 6.13203 -0.015906 0.002532 -0.007560 6.99854 10.64887 8.37241 -0.165432 -0.020342 0.069671 5.73246 8.91973 10.49851 -0.012308 0.009630 -0.027513 6.42310 7.73183 7.75939 -0.021662 0.015148 -0.003205 17.57848 11.47721 5.80658 0.000771 0.035865 0.030888 18.69834 14.49792 5.79343 0.014642 0.007923 -0.001123 17.40585 8.97901 3.70618 -0.004975 0.020329 0.031651 16.47396 6.29399 4.70551 -0.088866 -0.114273 -0.130245 19.41968 6.91192 4.72953 -0.099785 -0.012329 0.046301 10.55160 11.72700 8.99900 0.040648 0.042832 0.028167 8.50414 10.55917 7.75470 0.342816 0.010172 -0.060094 13.09336 12.04157 7.61708 0.004315 -0.016851 -0.013587 13.09212 12.37489 4.88569 0.008888 -0.041074 0.046781 16.07332 12.19993 5.72532 -0.002833 0.052966 -0.001267 17.59734 10.18945 4.80079 -0.010983 -0.055805 -0.052703 17.05239 14.79422 5.62056 0.002881 -0.006789 0.004038 19.53341 15.48396 4.74574 -0.013506 -0.006877 0.000666 6.40582 9.08496 8.88619 0.020344 0.041835 -0.006753 6.23981 8.15806 6.10364 0.048715 -0.017739 0.001645 4.21873 9.70129 10.79937 0.033253 0.010491 0.014119 17.78007 7.41813 4.35069 0.111066 0.043643 0.020181 20.64987 7.83525 3.96380 0.024387 0.017326 -0.048555 15.75435 5.43002 3.40027 0.022715 0.012633 0.030296 10.55709 10.41017 5.41407 0.008260 -0.001154 0.010018 10.38918 12.09179 5.94364 0.015032 -0.013261 0.003347 11.44838 12.09516 8.85504 -0.010274 -0.001987 0.008372 10.46475 8.11618 7.63994 -0.007596 0.000324 -0.010688 10.25417 8.61167 9.33533 -0.004440 0.005024 -0.008749 11.81600 8.86351 8.52936 -0.033264 0.000278 -0.003668 14.72230 9.92847 5.86657 -0.011108 -0.025896 0.007912 13.35415 9.24857 4.96773 -0.007514 -0.022241 0.004480 13.45614 9.02284 6.73227 -0.013493 -0.004670 -0.004343 14.01762 12.32849 7.70859 0.004577 -0.022611 0.006046 14.05322 12.41048 4.71804 -0.003911 -0.041642 -0.016215 6.94465 11.53206 9.57729 0.000393 0.004167 0.000773 6.12972 11.21060 7.29872 -0.007720 0.002708 0.002246 5.53109 7.45833 10.71179 0.003130 -0.002676 0.004430 6.67859 9.50382 11.48799 0.010644 0.005838 0.007787 7.72089 7.00129 7.84714 0.011267 -0.006788 -0.003729 5.29503 6.83926 8.15863 0.000956 0.004118 -0.001955 7.05043 8.44909 5.56238 -0.015786 -0.001945 0.007351 5.40009 8.62386 5.77067 -0.023250 0.019442 -0.009300 4.19593 10.69345 11.02517 0.000124 -0.008338 -0.005983 3.37816 9.42554 10.29685 -0.008777 -0.001198 -0.005313 19.86946 12.36119 5.52723 0.012754 0.003101 -0.002527 18.84491 12.74380 4.14089 -0.003191 0.001314 0.003278 16.14587 13.18121 5.65444 0.052091 0.019008 0.010687 18.86872 10.30821 7.57136 0.000434 -0.004974 0.010791 17.12200 10.12868 7.83533 -0.008958 0.004380 -0.000107 17.93296 11.64981 8.27435 -0.008198 0.010943 0.005370 19.08518 15.89406 7.82409 -0.001921 0.005441 0.002781 20.31046 14.61057 7.69199 -0.001616 -0.002240 -0.000319 18.67335 14.22760 8.26780 -0.002987 -0.001465 0.001043 16.73917 15.71105 5.57737 -0.011961 0.011683 -0.000710 20.06872 16.19899 5.12188 0.001032 0.004941 -0.000307 15.97650 8.94174 3.27550 0.000815 0.002680 -0.001317 18.28246 9.30197 2.54447 0.003170 0.004001 -0.000514 17.07137 5.27765 5.62153 0.009444 0.002316 0.014645 15.36904 7.05192 5.35284 -0.005199 0.012025 0.014373 19.69644 7.03389 6.19362 0.001473 0.002797 -0.016582 19.53185 5.48318 4.30883 0.011742 0.003191 -0.004151 21.04688 8.65164 4.41820 0.013197 0.012532 0.006353 20.73831 7.89489 2.95291 -0.001660 0.002539 0.008962 15.08974 5.89568 2.78562 0.023026 -0.011957 0.022582 16.27804 4.72084 2.89067 -0.017050 0.038327 0.025795 ----------------------------------------------------------------------------------- total drift: 0.042470 0.023082 -0.008138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7098290886 eV energy without entropy= -383.7502225977 energy(sigma->0) = -383.72329359 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.195 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 0.955 0.330 1.952 8 0.673 0.959 0.314 1.946 9 0.673 0.967 0.277 1.918 10 0.679 0.981 0.235 1.895 11 0.679 0.981 0.236 1.897 12 0.664 0.957 0.335 1.956 13 0.672 0.959 0.317 1.948 14 0.672 0.965 0.277 1.913 15 0.678 0.982 0.237 1.898 16 0.679 0.979 0.239 1.896 17 1.245 2.947 0.011 4.202 18 1.233 2.979 0.004 4.216 19 1.244 2.944 0.010 4.198 20 1.247 2.939 0.011 4.197 21 1.244 2.946 0.010 4.200 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.961 2.241 0.014 3.216 27 0.964 2.231 0.014 3.209 28 0.974 2.198 0.006 3.178 29 0.960 2.244 0.014 3.217 30 0.962 2.237 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 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 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508460. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 319.764 User time (sec): 314.286 System time (sec): 5.478 Elapsed time (sec): 320.017 Maximum memory used (kb): 2899856. Average memory used (kb): N/A Minor page faults: 250564 Major page faults: 0 Voluntary context switches: 5333