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 06:42:58 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 0.365 0.567 0.413- 31 1.10 32 1.10 8 1.86 7 1.87 2 0.361 0.455 0.558- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.456 0.493 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.627 0.627 0.350- 52 1.10 53 1.11 13 1.86 12 1.89 5 0.593 0.532 0.503- 55 1.10 57 1.10 56 1.10 12 1.87 6 0.638 0.732 0.505- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.342 0.540 0.524- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.427 0.575 0.408- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.237 0.543 0.557- 43 1.49 42 1.49 18 1.63 25 1.75 10 0.196 0.457 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.218 0.397 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.584 0.565 0.388- 22 1.64 21 1.67 5 1.87 4 1.89 13 0.621 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.576 0.440 0.249- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.545 0.305 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.643 0.336 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.356 0.597 0.599- 33 0.98 7 1.66 18 0.287 0.539 0.516- 9 1.63 7 1.65 19 0.440 0.610 0.506- 40 0.97 8 1.69 20 0.440 0.626 0.324- 41 0.97 8 1.66 21 0.535 0.606 0.384- 54 0.99 12 1.67 22 0.582 0.501 0.320- 12 1.64 14 1.64 23 0.566 0.730 0.376- 61 0.97 13 1.68 24 0.648 0.765 0.317- 62 0.97 13 1.66 25 0.218 0.465 0.591- 9 1.75 10 1.75 11 1.76 26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72 27 0.145 0.496 0.719- 50 1.02 51 1.02 10 1.73 28 0.588 0.362 0.292- 14 1.73 16 1.76 15 1.76 29 0.684 0.382 0.265- 70 1.02 69 1.02 16 1.72 30 0.521 0.262 0.227- 71 1.02 72 1.02 15 1.72 31 0.355 0.531 0.361- 1 1.10 32 0.350 0.615 0.396- 1 1.10 33 0.386 0.615 0.590- 17 0.98 34 0.353 0.416 0.509- 2 1.10 35 0.346 0.441 0.622- 2 1.10 36 0.398 0.454 0.568- 2 1.10 37 0.492 0.500 0.391- 3 1.10 38 0.445 0.470 0.331- 3 1.10 39 0.448 0.458 0.449- 3 1.10 40 0.472 0.622 0.513- 19 0.97 41 0.471 0.623 0.308- 20 0.97 42 0.235 0.588 0.638- 9 1.49 43 0.208 0.571 0.486- 9 1.49 44 0.189 0.384 0.713- 10 1.49 45 0.227 0.486 0.765- 10 1.49 46 0.261 0.361 0.522- 11 1.49 47 0.181 0.353 0.543- 11 1.49 48 0.239 0.433 0.370- 26 1.02 49 0.184 0.442 0.384- 26 1.02 50 0.144 0.545 0.734- 27 1.02 51 0.117 0.482 0.686- 27 1.02 52 0.661 0.609 0.368- 4 1.10 53 0.626 0.627 0.276- 4 1.11 54 0.540 0.655 0.379- 21 0.99 55 0.625 0.504 0.508- 5 1.10 56 0.566 0.497 0.521- 5 1.10 57 0.594 0.572 0.553- 5 1.10 58 0.632 0.784 0.523- 6 1.10 59 0.673 0.720 0.515- 6 1.10 60 0.618 0.701 0.551- 6 1.10 61 0.554 0.776 0.372- 23 0.97 62 0.666 0.801 0.341- 24 0.97 63 0.528 0.437 0.219- 14 1.49 64 0.605 0.455 0.171- 14 1.49 65 0.565 0.254 0.376- 15 1.49 66 0.508 0.342 0.358- 15 1.49 67 0.652 0.342 0.414- 16 1.49 68 0.647 0.264 0.288- 16 1.49 69 0.698 0.422 0.295- 29 1.02 70 0.687 0.384 0.198- 29 1.02 71 0.499 0.284 0.187- 30 1.02 72 0.538 0.226 0.194- 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) 0.365068450 0.566589410 0.412860260 0.361194130 0.454921300 0.558057330 0.455575780 0.493184680 0.393977380 0.627172710 0.626755270 0.349983410 0.593106770 0.531988980 0.502920420 0.638014680 0.731638240 0.504532180 0.342251720 0.540123450 0.523558260 0.426682940 0.575306840 0.407964820 0.236978330 0.543376460 0.557413220 0.195607030 0.456614870 0.698943120 0.218286300 0.397335720 0.516063750 0.583528960 0.565172510 0.388138430 0.620864130 0.715312080 0.386698220 0.575779800 0.439559530 0.248561520 0.544799310 0.304804550 0.314687030 0.642989660 0.335800340 0.316555780 0.355788470 0.596763430 0.599430790 0.287351860 0.538937290 0.516365650 0.440432280 0.610136400 0.506491960 0.439589220 0.625607180 0.323598990 0.535020980 0.605644500 0.384041910 0.581578910 0.500998690 0.320277340 0.565967030 0.730282890 0.375609670 0.647827300 0.765428810 0.316768150 0.217740630 0.464990790 0.591315910 0.212269250 0.418469750 0.405638570 0.145147630 0.495657080 0.719149770 0.588357190 0.361537740 0.292073860 0.684021520 0.381769020 0.265097410 0.521195480 0.261599790 0.227332870 0.354974320 0.530882010 0.360584880 0.349730400 0.615070960 0.395648550 0.385750740 0.614669260 0.589556110 0.352716270 0.416383600 0.508536860 0.345518110 0.440753020 0.621615300 0.397506130 0.453909030 0.568193290 0.491796980 0.500167360 0.391283710 0.445293630 0.469659340 0.330934980 0.447968450 0.458488420 0.448701210 0.471697270 0.621932020 0.512750810 0.471091280 0.623301180 0.308118000 0.235366350 0.587559650 0.637589900 0.208068300 0.571334920 0.485804130 0.189014610 0.383510920 0.713219130 0.227219950 0.485902360 0.764750670 0.261492990 0.360577220 0.522108450 0.180590930 0.352944330 0.542814050 0.239317340 0.433342610 0.369884750 0.184341520 0.442192610 0.383782270 0.144340700 0.545295420 0.733996310 0.117113430 0.481668490 0.685779880 0.660950510 0.609320400 0.367528010 0.625608940 0.627299890 0.276352710 0.539521870 0.654630030 0.379136470 0.624784850 0.504464170 0.507553060 0.566195980 0.497199760 0.521389570 0.593641890 0.572268930 0.552902250 0.632368310 0.784265560 0.523015320 0.673459870 0.720116170 0.515463530 0.618405240 0.700709770 0.550886130 0.554489700 0.775510690 0.372203300 0.665571710 0.801391660 0.341470020 0.528211060 0.436898690 0.219389540 0.605219940 0.455151560 0.171184720 0.564722550 0.253863060 0.375626830 0.507755600 0.342417490 0.357644370 0.652477020 0.341633010 0.414054660 0.646658050 0.264371710 0.288186190 0.697771220 0.422242930 0.295313200 0.687020060 0.384495660 0.197775660 0.498517710 0.284097820 0.186821360 0.538472100 0.225734940 0.193893410 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) 0.36506845 0.56658941 0.41286026 0.36119413 0.45492130 0.55805733 0.45557578 0.49318468 0.39397738 0.62717271 0.62675527 0.34998341 0.59310677 0.53198898 0.50292042 0.63801468 0.73163824 0.50453218 0.34225172 0.54012345 0.52355826 0.42668294 0.57530684 0.40796482 0.23697833 0.54337646 0.55741322 0.19560703 0.45661487 0.69894312 0.21828630 0.39733572 0.51606375 0.58352896 0.56517251 0.38813843 0.62086413 0.71531208 0.38669822 0.57577980 0.43955953 0.24856152 0.54479931 0.30480455 0.31468703 0.64298966 0.33580034 0.31655578 0.35578847 0.59676343 0.59943079 0.28735186 0.53893729 0.51636565 0.44043228 0.61013640 0.50649196 0.43958922 0.62560718 0.32359899 0.53502098 0.60564450 0.38404191 0.58157891 0.50099869 0.32027734 0.56596703 0.73028289 0.37560967 0.64782730 0.76542881 0.31676815 0.21774063 0.46499079 0.59131591 0.21226925 0.41846975 0.40563857 0.14514763 0.49565708 0.71914977 0.58835719 0.36153774 0.29207386 0.68402152 0.38176902 0.26509741 0.52119548 0.26159979 0.22733287 0.35497432 0.53088201 0.36058488 0.34973040 0.61507096 0.39564855 0.38575074 0.61466926 0.58955611 0.35271627 0.41638360 0.50853686 0.34551811 0.44075302 0.62161530 0.39750613 0.45390903 0.56819329 0.49179698 0.50016736 0.39128371 0.44529363 0.46965934 0.33093498 0.44796845 0.45848842 0.44870121 0.47169727 0.62193202 0.51275081 0.47109128 0.62330118 0.30811800 0.23536635 0.58755965 0.63758990 0.20806830 0.57133492 0.48580413 0.18901461 0.38351092 0.71321913 0.22721995 0.48590236 0.76475067 0.26149299 0.36057722 0.52210845 0.18059093 0.35294433 0.54281405 0.23931734 0.43334261 0.36988475 0.18434152 0.44219261 0.38378227 0.14434070 0.54529542 0.73399631 0.11711343 0.48166849 0.68577988 0.66095051 0.60932040 0.36752801 0.62560894 0.62729989 0.27635271 0.53952187 0.65463003 0.37913647 0.62478485 0.50446417 0.50755306 0.56619598 0.49719976 0.52138957 0.59364189 0.57226893 0.55290225 0.63236831 0.78426556 0.52301532 0.67345987 0.72011617 0.51546353 0.61840524 0.70070977 0.55088613 0.55448970 0.77551069 0.37220330 0.66557171 0.80139166 0.34147002 0.52821106 0.43689869 0.21938954 0.60521994 0.45515156 0.17118472 0.56472255 0.25386306 0.37562683 0.50775560 0.34241749 0.35764437 0.65247702 0.34163301 0.41405466 0.64665805 0.26437171 0.28818619 0.69777122 0.42224293 0.29531320 0.68702006 0.38449566 0.19777566 0.49851771 0.28409782 0.18682136 0.53847210 0.22573494 0.19389341 position of ions in cartesian coordinates (Angst): 10.95205350 11.33178820 6.19290390 10.83582390 9.09842600 8.37085995 13.66727340 9.86369360 5.90966070 18.81518130 12.53510540 5.24975115 17.79320310 10.63977960 7.54380630 19.14044040 14.63276480 7.56798270 10.26755160 10.80246900 7.85337390 12.80048820 11.50613680 6.11947230 7.10934990 10.86752920 8.36119830 5.86821090 9.13229740 10.48414680 6.54858900 7.94671440 7.74095625 17.50586880 11.30345020 5.82207645 18.62592390 14.30624160 5.80047330 17.27339400 8.79119060 3.72842280 16.34397930 6.09609100 4.72030545 19.28968980 6.71600680 4.74833670 10.67365410 11.93526860 8.99146185 8.62055580 10.77874580 7.74548475 13.21296840 12.20272800 7.59737940 13.18767660 12.51214360 4.85398485 16.05062940 12.11289000 5.76062865 17.44736730 10.01997380 4.80416010 16.97901090 14.60565780 5.63414505 19.43481900 15.30857620 4.75152225 6.53221890 9.29981580 8.86973865 6.36807750 8.36939500 6.08457855 4.35442890 9.91314160 10.78724655 17.65071570 7.23075480 4.38110790 20.52064560 7.63538040 3.97646115 15.63586440 5.23199580 3.40999305 10.64922960 10.61764020 5.40877320 10.49191200 12.30141920 5.93472825 11.57252220 12.29338520 8.84334165 10.58148810 8.32767200 7.62805290 10.36554330 8.81506040 9.32422950 11.92518390 9.07818060 8.52289935 14.75390940 10.00334720 5.86925565 13.35880890 9.39318680 4.96402470 13.43905350 9.16976840 6.73051815 14.15091810 12.43864040 7.69126215 14.13273840 12.46602360 4.62177000 7.06099050 11.75119300 9.56384850 6.24204900 11.42669840 7.28706195 5.67043830 7.67021840 10.69828695 6.81659850 9.71804720 11.47126005 7.84478970 7.21154440 7.83162675 5.41772790 7.05888660 8.14221075 7.17952020 8.66685220 5.54827125 5.53024560 8.84385220 5.75673405 4.33022100 10.90590840 11.00994465 3.51340290 9.63336980 10.28669820 19.82851530 12.18640800 5.51292015 18.76826820 12.54599780 4.14529065 16.18565610 13.09260060 5.68704705 18.74354550 10.08928340 7.61329590 16.98587940 9.94399520 7.82084355 17.80925670 11.44537860 8.29353375 18.97104930 15.68531120 7.84522980 20.20379610 14.40232340 7.73195295 18.55215720 14.01419540 8.26329195 16.63469100 15.51021380 5.58304950 19.96715130 16.02783320 5.12205030 15.84633180 8.73797380 3.29084310 18.15659820 9.10303120 2.56777080 16.94167650 5.07726120 5.63440245 15.23266800 6.84834980 5.36466555 19.57431060 6.83266020 6.21081990 19.39974150 5.28743420 4.32279285 20.93313660 8.44485860 4.42969800 20.61060180 7.68991320 2.96663490 14.95553130 5.68195640 2.80232040 16.15416300 4.51469880 2.90840115 -------------------------------------------------------------------------------------------------------- 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 1508468. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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 2393 Maximum index for augmentation-charges 4247 (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) : 0.1512193E+04 (-0.4354117E+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 = 16124.41864833 -Hartree energ DENC = -21640.95601865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13122510 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04064411 eigenvalues EBANDS = -1041.29099522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1512.19345584 eV energy without entropy = 1512.15281174 energy(sigma->0) = 1512.17990781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258028E+04 (-0.1181094E+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 = 16124.41864833 -Hartree energ DENC = -21640.95601865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13122510 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05133231 eigenvalues EBANDS = -2299.32953576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.16560350 eV energy without entropy = 254.11427119 energy(sigma->0) = 254.14849273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6084061E+03 (-0.6048681E+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 = 16124.41864833 -Hartree energ DENC = -21640.95601865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13122510 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02599904 eigenvalues EBANDS = -2907.71026789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.24046190 eV energy without entropy = -354.26646094 energy(sigma->0) = -354.24912825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7884558E+02 (-0.7849975E+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 = 16124.41864833 -Hartree energ DENC = -21640.95601865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13122510 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03362759 eigenvalues EBANDS = -2986.56347589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.08604135 eV energy without entropy = -433.11966894 energy(sigma->0) = -433.09725054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1864533E+01 (-0.1861392E+01) number of electron 183.9999870 magnetization augmentation part 8.2889190 magnetization Broyden mixing: rms(total) = 0.42596E+01 rms(broyden)= 0.42571E+01 rms(prec ) = 0.44190E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -21640.95601865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13122510 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03405329 eigenvalues EBANDS = -2988.42843483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.95057459 eV energy without entropy = -434.98462788 energy(sigma->0) = -434.96192569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4579323E+02 (-0.1482282E+02) number of electron 183.9999887 magnetization augmentation part 6.4121357 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1542 1.1542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22066.24671106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39036800 PAW double counting = 10131.32882587 -9985.83836957 entropy T*S EENTRO = 0.04046564 eigenvalues EBANDS = -2537.49227578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.15734298 eV energy without entropy = -389.19780862 energy(sigma->0) = -389.17083153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3468476E+01 (-0.1256847E+01) number of electron 183.9999889 magnetization augmentation part 6.1131128 magnetization Broyden mixing: rms(total) = 0.10366E+01 rms(broyden)= 0.10363E+01 rms(prec ) = 0.10617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2911 1.2911 1.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22207.50667416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.62335193 PAW double counting = 15067.72504477 -14922.98514343 entropy T*S EENTRO = 0.04978261 eigenvalues EBANDS = -2400.25558230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.68886666 eV energy without entropy = -385.73864927 energy(sigma->0) = -385.70546086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1409706E+01 (-0.2675182E+00) number of electron 183.9999889 magnetization augmentation part 6.2116829 magnetization Broyden mixing: rms(total) = 0.42393E+00 rms(broyden)= 0.42387E+00 rms(prec ) = 0.44279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4790 2.2811 1.0779 1.0779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22278.30732022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54722614 PAW double counting = 17271.24073034 -17126.71524050 entropy T*S EENTRO = 0.02596381 eigenvalues EBANDS = -2331.73087454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.27916105 eV energy without entropy = -384.30512486 energy(sigma->0) = -384.28781565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5657782E+00 (-0.7964520E-01) number of electron 183.9999888 magnetization augmentation part 6.1819641 magnetization Broyden mixing: rms(total) = 0.11598E+00 rms(broyden)= 0.11575E+00 rms(prec ) = 0.13548E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 2.3065 1.0637 0.9813 0.9813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22361.59486593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.77820029 PAW double counting = 18951.79551708 -18807.58556622 entropy T*S EENTRO = 0.03078977 eigenvalues EBANDS = -2251.79781172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71338281 eV energy without entropy = -383.74417258 energy(sigma->0) = -383.72364607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4712624E-01 (-0.4251241E-01) number of electron 183.9999889 magnetization augmentation part 6.1706469 magnetization Broyden mixing: rms(total) = 0.74320E-01 rms(broyden)= 0.74198E-01 rms(prec ) = 0.91235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 2.2755 1.3486 1.0015 1.0015 0.6849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22378.95641832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24516143 PAW double counting = 19020.68349350 -18876.44113799 entropy T*S EENTRO = 0.02045473 eigenvalues EBANDS = -2234.87816385 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66625657 eV energy without entropy = -383.68671131 energy(sigma->0) = -383.67307482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2626502E-01 (-0.2341389E-02) number of electron 183.9999889 magnetization augmentation part 6.1702978 magnetization Broyden mixing: rms(total) = 0.55452E-01 rms(broyden)= 0.55421E-01 rms(prec ) = 0.71598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 2.0397 2.0397 1.0685 1.0685 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22391.90938854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47161230 PAW double counting = 19019.56076622 -18875.26453378 entropy T*S EENTRO = 0.02407854 eigenvalues EBANDS = -2222.18288021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63999156 eV energy without entropy = -383.66407010 energy(sigma->0) = -383.64801774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3095090E-01 (-0.4888368E-02) number of electron 183.9999889 magnetization augmentation part 6.1677297 magnetization Broyden mixing: rms(total) = 0.32548E-01 rms(broyden)= 0.32505E-01 rms(prec ) = 0.45648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 2.5217 2.5217 1.1223 1.1223 0.9092 0.8101 0.8101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22414.18759647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85813555 PAW double counting = 19000.04055551 -18855.68301766 entropy T*S EENTRO = 0.02842304 eigenvalues EBANDS = -2200.32589455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60904065 eV energy without entropy = -383.63746369 energy(sigma->0) = -383.61851500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.8405762E-02 (-0.2304998E-02) number of electron 183.9999889 magnetization augmentation part 6.1668840 magnetization Broyden mixing: rms(total) = 0.21197E-01 rms(broyden)= 0.21175E-01 rms(prec ) = 0.30548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.6263 2.6263 1.0213 1.0213 1.0286 1.0286 0.8650 0.8650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22431.94101584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13435528 PAW double counting = 18984.97474828 -18840.57428032 entropy T*S EENTRO = 0.02842329 eigenvalues EBANDS = -2182.88321950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60063489 eV energy without entropy = -383.62905818 energy(sigma->0) = -383.61010932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.4793233E-02 (-0.8885355E-03) number of electron 183.9999889 magnetization augmentation part 6.1641750 magnetization Broyden mixing: rms(total) = 0.15149E-01 rms(broyden)= 0.15142E-01 rms(prec ) = 0.22880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 3.2430 2.5570 1.1528 1.1528 0.9814 0.9814 0.8772 0.8935 0.8935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22440.50254669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24001519 PAW double counting = 18973.86121970 -18829.45467981 entropy T*S EENTRO = 0.02855382 eigenvalues EBANDS = -2174.43834426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.60542812 eV energy without entropy = -383.63398194 energy(sigma->0) = -383.61494606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.8197587E-02 (-0.3645070E-03) number of electron 183.9999889 magnetization augmentation part 6.1638583 magnetization Broyden mixing: rms(total) = 0.95278E-02 rms(broyden)= 0.95232E-02 rms(prec ) = 0.14864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4911 3.8701 2.4484 1.9461 1.1291 1.1291 0.9674 0.9674 0.8654 0.7940 0.7940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22451.33681855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34539012 PAW double counting = 18955.86643789 -18811.44336789 entropy T*S EENTRO = 0.02795498 eigenvalues EBANDS = -2163.73357617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61362571 eV energy without entropy = -383.64158069 energy(sigma->0) = -383.62294403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1081779E-01 (-0.3131250E-03) number of electron 183.9999889 magnetization augmentation part 6.1628239 magnetization Broyden mixing: rms(total) = 0.81142E-02 rms(broyden)= 0.81105E-02 rms(prec ) = 0.11008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5895 4.6596 2.4681 2.2854 1.1767 1.1767 1.2662 0.9823 0.9823 0.9048 0.7912 0.7912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22458.99129726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40744935 PAW double counting = 18950.07093574 -18805.64731868 entropy T*S EENTRO = 0.02730724 eigenvalues EBANDS = -2156.15187382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62444350 eV energy without entropy = -383.65175074 energy(sigma->0) = -383.63354591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1334884E-01 (-0.2793372E-03) number of electron 183.9999889 magnetization augmentation part 6.1633178 magnetization Broyden mixing: rms(total) = 0.59411E-02 rms(broyden)= 0.59272E-02 rms(prec ) = 0.74369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6274 5.0928 2.6444 2.4589 1.6652 0.9880 0.9880 1.1220 1.1220 1.0352 0.8514 0.7806 0.7806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22464.41419513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41462450 PAW double counting = 18944.73653006 -18800.31025975 entropy T*S EENTRO = 0.02637107 eigenvalues EBANDS = -2150.75121701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63779234 eV energy without entropy = -383.66416342 energy(sigma->0) = -383.64658270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6839798E-02 (-0.1596249E-03) number of electron 183.9999889 magnetization augmentation part 6.1631924 magnetization Broyden mixing: rms(total) = 0.56804E-02 rms(broyden)= 0.56649E-02 rms(prec ) = 0.65196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6270 5.8722 2.9080 2.4540 1.5139 1.1706 1.1706 0.9720 0.9720 0.8946 0.8946 0.7928 0.7928 0.7435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22466.17114437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41440772 PAW double counting = 18947.98746592 -18803.56079529 entropy T*S EENTRO = 0.02629982 eigenvalues EBANDS = -2149.00121986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64463214 eV energy without entropy = -383.67093197 energy(sigma->0) = -383.65339875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2450586E-02 (-0.4083368E-04) number of electron 183.9999889 magnetization augmentation part 6.1628937 magnetization Broyden mixing: rms(total) = 0.28330E-02 rms(broyden)= 0.28289E-02 rms(prec ) = 0.36778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6480 6.4148 3.0118 2.4114 1.7505 1.1606 1.1606 0.9813 0.9813 0.9816 0.9816 0.8648 0.8648 0.7533 0.7533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.04613736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41656179 PAW double counting = 18948.99537366 -18804.56822133 entropy T*S EENTRO = 0.02612965 eigenvalues EBANDS = -2148.13114307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64708273 eV energy without entropy = -383.67321238 energy(sigma->0) = -383.65579261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3375624E-02 (-0.1702544E-04) number of electron 183.9999889 magnetization augmentation part 6.1628768 magnetization Broyden mixing: rms(total) = 0.23625E-02 rms(broyden)= 0.23610E-02 rms(prec ) = 0.30046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7102 7.0523 3.3550 2.4079 1.6452 1.6452 1.0065 1.0065 1.1774 1.1774 0.9783 0.9783 0.9666 0.7620 0.7620 0.7318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.43397153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41033304 PAW double counting = 18950.58395692 -18806.15553404 entropy T*S EENTRO = 0.02609951 eigenvalues EBANDS = -2147.74169618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65045835 eV energy without entropy = -383.67655786 energy(sigma->0) = -383.65915819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.3490567E-02 (-0.2840308E-04) number of electron 183.9999889 magnetization augmentation part 6.1627110 magnetization Broyden mixing: rms(total) = 0.14850E-02 rms(broyden)= 0.14780E-02 rms(prec ) = 0.19052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7838 7.6568 3.8203 2.3354 2.3354 1.7109 0.9904 0.9904 1.1288 1.1288 1.2024 1.0182 1.0182 0.7819 0.7819 0.9229 0.7179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.78630979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40636723 PAW double counting = 18953.26977976 -18808.84121014 entropy T*S EENTRO = 0.02591489 eigenvalues EBANDS = -2147.38884478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65394892 eV energy without entropy = -383.67986380 energy(sigma->0) = -383.66258721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1888238E-02 (-0.1656455E-04) number of electron 183.9999889 magnetization augmentation part 6.1626413 magnetization Broyden mixing: rms(total) = 0.75040E-03 rms(broyden)= 0.74981E-03 rms(prec ) = 0.10075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7987 7.8830 4.2691 2.5437 2.5437 1.6668 1.3358 1.0149 1.0149 1.1230 1.1230 1.0147 1.0147 0.7859 0.7859 0.8614 0.8614 0.7357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.81094372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40139970 PAW double counting = 18953.50780988 -18809.07893600 entropy T*S EENTRO = 0.02582538 eigenvalues EBANDS = -2147.36134632 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65583716 eV energy without entropy = -383.68166254 energy(sigma->0) = -383.66444562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.5987157E-03 (-0.6066563E-05) number of electron 183.9999889 magnetization augmentation part 6.1626196 magnetization Broyden mixing: rms(total) = 0.81529E-03 rms(broyden)= 0.81421E-03 rms(prec ) = 0.94694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7404 7.8619 4.3086 2.5802 2.5802 1.4573 1.3760 1.1204 1.1204 0.9863 0.9863 1.0542 1.0542 0.8730 0.8730 0.8799 0.7628 0.7628 0.6896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.80369704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40048944 PAW double counting = 18953.25657456 -18808.82757870 entropy T*S EENTRO = 0.02579715 eigenvalues EBANDS = -2147.36837520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65643587 eV energy without entropy = -383.68223302 energy(sigma->0) = -383.66503492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.1153160E-03 (-0.4860132E-06) number of electron 183.9999889 magnetization augmentation part 6.1626216 magnetization Broyden mixing: rms(total) = 0.59886E-03 rms(broyden)= 0.59868E-03 rms(prec ) = 0.73185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7825 7.9905 4.4735 2.6049 2.6049 1.6919 1.6919 1.4407 1.0151 1.0151 1.1359 1.1359 1.0552 1.0552 0.9319 0.9319 0.7816 0.7816 0.8037 0.7264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.79089190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40043852 PAW double counting = 18953.07237980 -18808.64342644 entropy T*S EENTRO = 0.02579264 eigenvalues EBANDS = -2147.38119773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65655119 eV energy without entropy = -383.68234382 energy(sigma->0) = -383.66514873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3121383E-03 (-0.1577551E-05) number of electron 183.9999889 magnetization augmentation part 6.1626201 magnetization Broyden mixing: rms(total) = 0.48023E-03 rms(broyden)= 0.47991E-03 rms(prec ) = 0.55727E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8171 8.2882 5.2670 2.9893 2.5190 1.7477 1.6225 1.6225 1.1427 1.1427 1.0264 1.0264 1.0909 1.0909 0.9100 0.9100 0.7762 0.7762 0.8371 0.8371 0.7188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.77862910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40017327 PAW double counting = 18952.53110980 -18808.10233621 entropy T*S EENTRO = 0.02576937 eigenvalues EBANDS = -2147.39330438 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65686333 eV energy without entropy = -383.68263270 energy(sigma->0) = -383.66545312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1193591E-03 (-0.6825538E-06) number of electron 183.9999889 magnetization augmentation part 6.1626136 magnetization Broyden mixing: rms(total) = 0.37617E-03 rms(broyden)= 0.37602E-03 rms(prec ) = 0.42322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8047 8.3890 5.4660 3.1881 2.4384 2.1569 1.2121 1.2121 1.3631 1.3631 1.0363 1.0363 1.0019 1.0019 1.0946 1.0946 0.7789 0.7789 0.8860 0.8860 0.7977 0.7158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.77278176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40019291 PAW double counting = 18952.21983351 -18807.79107507 entropy T*S EENTRO = 0.02574962 eigenvalues EBANDS = -2147.39925582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65698269 eV energy without entropy = -383.68273231 energy(sigma->0) = -383.66556589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.4635646E-04 (-0.5412682E-06) number of electron 183.9999889 magnetization augmentation part 6.1626329 magnetization Broyden mixing: rms(total) = 0.16965E-03 rms(broyden)= 0.16920E-03 rms(prec ) = 0.21674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8214 8.6310 5.7164 3.3152 2.3651 2.3651 1.1793 1.1793 1.4445 1.4445 1.2130 1.2130 1.0189 1.0189 0.9501 0.9501 1.0421 1.0421 0.7774 0.7774 0.8544 0.8544 0.7179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.76861882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40032223 PAW double counting = 18952.16047259 -18807.73162542 entropy T*S EENTRO = 0.02574434 eigenvalues EBANDS = -2147.40367788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65702904 eV energy without entropy = -383.68277339 energy(sigma->0) = -383.66561049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3967537E-04 (-0.1785015E-06) number of electron 183.9999889 magnetization augmentation part 6.1626320 magnetization Broyden mixing: rms(total) = 0.12584E-03 rms(broyden)= 0.12578E-03 rms(prec ) = 0.15887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8361 8.7526 6.0321 3.5364 2.4929 2.4929 1.1368 1.1368 1.4589 1.3292 1.3292 1.2407 1.2407 1.1006 1.1006 0.9878 0.9878 0.9522 0.9522 0.7775 0.7775 0.8493 0.8493 0.7170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.76174457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40031568 PAW double counting = 18952.22718991 -18807.79835655 entropy T*S EENTRO = 0.02573847 eigenvalues EBANDS = -2147.41056557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65706872 eV energy without entropy = -383.68280719 energy(sigma->0) = -383.66564821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2981218E-04 (-0.1527770E-06) number of electron 183.9999889 magnetization augmentation part 6.1626247 magnetization Broyden mixing: rms(total) = 0.98637E-04 rms(broyden)= 0.98525E-04 rms(prec ) = 0.11665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8636 8.8915 6.5049 3.7998 2.5472 2.5472 1.7149 1.7149 1.1841 1.1841 1.2167 1.2167 1.0185 1.0185 1.2060 0.9866 0.9866 1.0740 1.0740 0.7785 0.7785 0.8624 0.8624 0.8429 0.7153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.75244777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40031370 PAW double counting = 18952.27210495 -18807.84325490 entropy T*S EENTRO = 0.02573185 eigenvalues EBANDS = -2147.41990028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65709853 eV energy without entropy = -383.68283038 energy(sigma->0) = -383.66567581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1359846E-04 (-0.7926153E-07) number of electron 183.9999889 magnetization augmentation part 6.1626256 magnetization Broyden mixing: rms(total) = 0.63759E-04 rms(broyden)= 0.63657E-04 rms(prec ) = 0.76052E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8818 8.9763 6.7843 4.0371 2.6039 2.6039 1.9531 1.9531 1.2409 1.2409 1.2513 1.2513 1.0273 1.0273 1.1217 1.1217 1.0232 1.0232 1.0521 0.9131 0.9131 0.7767 0.7767 0.8263 0.8263 0.7193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.74357302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40022112 PAW double counting = 18952.26942829 -18807.84057206 entropy T*S EENTRO = 0.02572791 eigenvalues EBANDS = -2147.42869829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65711213 eV energy without entropy = -383.68284004 energy(sigma->0) = -383.66568810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8798017E-05 (-0.4681890E-07) number of electron 183.9999889 magnetization augmentation part 6.1626256 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16124.41864833 -Hartree energ DENC = -22467.74032138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40025202 PAW double counting = 18952.31072790 -18807.88188121 entropy T*S EENTRO = 0.02572562 eigenvalues EBANDS = -2147.43197779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65712093 eV energy without entropy = -383.68284654 energy(sigma->0) = -383.66569613 -------------------------------------------------------------------------------------------------------- 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 -57.1497 2 -57.2189 3 -57.3032 4 -58.0692 5 -57.9408 6 -58.3702 7 -92.8253 8 -92.8822 9 -93.0005 10 -92.7887 11 -92.7541 12 -93.6506 13 -93.9865 14 -93.5153 15 -93.1763 16 -93.2728 17 -79.1655 18 -79.6017 19 -79.8627 20 -79.4904 21 -80.0056 22 -80.2299 23 -80.9841 24 -80.6496 25 -71.8962 26 -72.1118 27 -72.2798 28 -72.3271 29 -72.7815 30 -72.5929 31 -41.2831 32 -41.1928 33 -43.2667 34 -41.0384 35 -41.0007 36 -41.0723 37 -41.1527 38 -41.1491 39 -41.1547 40 -44.1698 41 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----------------------------------------------------------------------------------- 10.95205 11.33179 6.19290 -0.000058 -0.007080 -0.029837 10.83582 9.09843 8.37086 0.013605 -0.029779 0.016341 13.66727 9.86369 5.90966 -0.032143 -0.049894 -0.012025 18.81518 12.53511 5.24975 -0.008346 0.008155 -0.001225 17.79320 10.63978 7.54381 0.011870 0.007389 -0.001135 19.14044 14.63276 7.56798 0.012375 0.008190 -0.006605 10.26755 10.80247 7.85337 -0.085174 0.019352 -0.018820 12.80049 11.50614 6.11947 -0.022381 -0.003366 -0.011188 7.10935 10.86753 8.36120 -0.038278 -0.129163 0.027117 5.86821 9.13230 10.48415 -0.036649 0.038065 -0.053406 6.54859 7.94671 7.74096 -0.024237 0.059773 0.019618 17.50587 11.30345 5.82208 -0.002580 0.010748 -0.016457 18.62592 14.30624 5.80047 0.024157 0.024870 -0.001686 17.27339 8.79119 3.72842 -0.016225 0.036208 -0.027157 16.34398 6.09609 4.72031 -0.005227 0.006720 0.023465 19.28969 6.71601 4.74834 -0.014720 -0.008536 0.031566 10.67365 11.93527 8.99146 -0.011644 0.005809 0.021888 8.62056 10.77875 7.74548 0.043515 0.030409 -0.011683 13.21297 12.20273 7.59738 -0.015818 0.023515 -0.013268 13.18768 12.51214 4.85398 -0.016024 -0.015258 -0.014941 16.05063 12.11289 5.76063 -0.034232 -0.061755 0.003122 17.44737 10.01997 4.80416 0.036134 0.009081 0.020399 16.97901 14.60566 5.63415 0.017246 0.008468 -0.018726 19.43482 15.30858 4.75152 0.025736 -0.021785 0.001683 6.53222 9.29982 8.86974 0.008469 0.029843 -0.003154 6.36808 8.36939 6.08458 0.020277 -0.013390 -0.006842 4.35443 9.91314 10.78725 0.022220 -0.010829 0.031569 17.65072 7.23075 4.38111 0.007017 -0.006414 0.005606 20.52065 7.63538 3.97646 -0.006626 0.010826 0.024922 15.63586 5.23200 3.40999 0.025597 0.025289 0.003972 10.64923 10.61764 5.40877 -0.026530 -0.009352 0.003805 10.49191 12.30142 5.93473 0.006063 -0.001350 0.015887 11.57252 12.29339 8.84334 0.028172 0.004038 0.003429 10.58149 8.32767 7.62805 -0.013757 -0.003473 -0.011921 10.36554 8.81506 9.32423 -0.022952 0.002000 0.012898 11.92518 9.07818 8.52290 0.008855 0.001561 0.009538 14.75391 10.00335 5.86926 0.014969 -0.024792 0.002635 13.35881 9.39319 4.96402 -0.014463 -0.047986 0.001524 13.43905 9.16977 6.73052 -0.021048 -0.032474 -0.006764 14.15092 12.43864 7.69126 0.030131 -0.028563 -0.015275 14.13274 12.46602 4.62177 0.050731 -0.017152 0.011274 7.06099 11.75119 9.56385 -0.013311 0.023002 0.019846 6.24205 11.42670 7.28706 -0.011699 0.022226 -0.019033 5.67044 7.67022 10.69829 0.006190 -0.003874 0.010870 6.81660 9.71805 11.47126 0.006596 0.001106 0.012739 7.84479 7.21154 7.83163 0.002281 -0.005272 -0.007351 5.41773 7.05889 8.14221 0.000147 -0.008371 -0.003265 7.17952 8.66685 5.54827 -0.010619 0.003683 0.010068 5.53025 8.84385 5.75673 0.002687 0.003820 -0.003692 4.33022 10.90591 11.00994 0.000707 -0.015930 -0.008253 3.51340 9.63337 10.28670 0.014309 0.011759 0.006879 19.82852 12.18641 5.51292 -0.023747 -0.006862 0.009382 18.76827 12.54600 4.14529 0.018273 0.012146 0.002318 16.18566 13.09260 5.68705 -0.062474 -0.015798 -0.000886 18.74355 10.08928 7.61330 0.005491 -0.002213 0.000714 16.98588 9.94400 7.82084 0.002544 0.010883 -0.013263 17.80926 11.44538 8.29353 0.012226 0.003687 -0.001768 18.97105 15.68531 7.84523 0.019522 -0.003425 0.007358 20.20380 14.40232 7.73195 0.010187 0.009334 0.010378 18.55216 14.01420 8.26329 0.012172 0.004050 -0.010061 16.63469 15.51021 5.58305 0.044424 0.021704 -0.004063 19.96715 16.02783 5.12205 0.026020 0.028364 0.010373 15.84633 8.73797 3.29084 0.010855 0.005034 0.005276 18.15660 9.10303 2.56777 -0.006880 0.000996 0.009151 16.94168 5.07726 5.63440 0.000363 0.010898 -0.001611 15.23267 6.84835 5.36467 -0.000261 0.002754 -0.003298 19.57431 6.83266 6.21082 -0.001233 0.006835 -0.011575 19.39974 5.28743 4.32279 -0.010912 0.019616 -0.001283 20.93314 8.44486 4.42970 0.007633 0.003226 0.006359 20.61060 7.68991 2.96663 0.003228 0.004488 -0.040601 14.95553 5.68196 2.80232 -0.000025 -0.002309 -0.001989 16.15416 4.51470 2.90840 -0.002720 0.006523 0.000138 ----------------------------------------------------------------------------------- total drift: -0.001256 0.049460 -0.022872 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6571209260 eV energy without entropy= -383.6828465413 energy(sigma->0) = -383.66569613 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.498 0.013 2.182 2 0.672 1.505 0.017 2.195 3 0.673 1.508 0.017 2.198 4 0.671 1.491 0.013 2.175 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.961 0.335 1.962 8 0.674 0.963 0.317 1.954 9 0.674 0.967 0.276 1.917 10 0.679 0.981 0.236 1.896 11 0.679 0.980 0.237 1.896 12 0.664 0.956 0.334 1.954 13 0.672 0.958 0.317 1.947 14 0.671 0.963 0.277 1.911 15 0.678 0.981 0.236 1.895 16 0.679 0.978 0.238 1.895 17 1.245 2.946 0.011 4.202 18 1.233 2.982 0.004 4.219 19 1.244 2.945 0.010 4.199 20 1.247 2.941 0.011 4.199 21 1.244 2.950 0.010 4.204 22 1.230 2.988 0.004 4.221 23 1.238 2.963 0.009 4.211 24 1.245 2.946 0.010 4.201 25 0.975 2.190 0.006 3.171 26 0.961 2.241 0.014 3.216 27 0.964 2.232 0.014 3.210 28 0.974 2.194 0.006 3.174 29 0.959 2.244 0.014 3.217 30 0.963 2.237 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.165 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 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.153 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.144 0.006 0.000 0.150 55 0.162 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 0.153 0.006 0.000 0.159 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.81 3.04 91.93 total amount of memory used by VASP MPI-rank0 1508468. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7990. 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): 307.276 User time (sec): 301.839 System time (sec): 5.438 Elapsed time (sec): 307.516 Maximum memory used (kb): 2866016. Average memory used (kb): N/A Minor page faults: 243159 Major page faults: 0 Voluntary context switches: 4813