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 02:47:53 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.583 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.64 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.73 27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72 30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.117 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.414- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.410 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.472 0.577 0.419- 27 1.02 52 0.646 0.640 0.567- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.571 0.568- 5 1.10 56 0.532 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.635 0.269 0.291- 30 1.02 72 0.620 0.220 0.376- 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) 0.210299820 0.527761790 0.318236060 0.262251830 0.397573960 0.269439680 0.132056440 0.456537770 0.219538510 0.649996300 0.638131140 0.494404440 0.553676720 0.580482970 0.496283540 0.599963530 0.775191580 0.494258230 0.264215050 0.490754150 0.276432070 0.163608000 0.536237060 0.237265370 0.355652890 0.539990800 0.352518350 0.444676710 0.475367580 0.352987850 0.370030470 0.422847270 0.476964620 0.610580720 0.574294060 0.446658530 0.647542520 0.724735120 0.449522610 0.640748390 0.421604560 0.442939620 0.575844740 0.320230580 0.372473760 0.570712680 0.366096540 0.567530590 0.276785380 0.523767870 0.178562910 0.304172370 0.511074050 0.347362760 0.188094380 0.562085770 0.142962630 0.128259200 0.597346390 0.264259560 0.607974620 0.582572960 0.337002130 0.630201630 0.499508960 0.470818380 0.643319840 0.713930360 0.339070550 0.695155580 0.766128160 0.465206470 0.390339970 0.477046340 0.394199150 0.340898740 0.460658010 0.562348170 0.466283470 0.555321440 0.358553200 0.595383470 0.369450450 0.461023790 0.605929190 0.384864750 0.654466810 0.610859140 0.257518080 0.335167190 0.198680780 0.499148840 0.376711950 0.218146380 0.578599120 0.342404000 0.251281510 0.543986820 0.147859580 0.257090240 0.374574450 0.335268240 0.293969770 0.378542500 0.242676580 0.235477680 0.380495180 0.224727870 0.105545080 0.462743990 0.169477260 0.116515300 0.438804250 0.281717650 0.154451250 0.416724800 0.195916090 0.169589550 0.585193940 0.099774460 0.099867080 0.584982050 0.290292880 0.372074170 0.559966730 0.262661450 0.354549180 0.598849880 0.413604920 0.468875130 0.423229950 0.405771340 0.446932980 0.457968900 0.256263950 0.338573310 0.373702150 0.436645620 0.409526640 0.388605350 0.516180790 0.309283230 0.477139130 0.551373150 0.356903440 0.491066900 0.606334170 0.489644930 0.570004000 0.313345820 0.472053780 0.577425620 0.418557810 0.645794040 0.639598220 0.567470390 0.684048820 0.619356790 0.481958460 0.620411470 0.624818630 0.315049370 0.553653520 0.570586060 0.568413940 0.531969860 0.543157800 0.464417210 0.539026030 0.630271610 0.484933650 0.599210630 0.825618910 0.464869250 0.602020480 0.780707880 0.567201800 0.567891900 0.751042880 0.479091790 0.651279510 0.751346210 0.301106670 0.695514150 0.801145530 0.509865850 0.652269710 0.416579840 0.346194550 0.679932610 0.401242350 0.497734840 0.534064020 0.288219760 0.405336770 0.567661670 0.363065690 0.292901660 0.533509730 0.415474670 0.573785770 0.553542930 0.296654280 0.579197870 0.612512230 0.433469820 0.669374110 0.632962660 0.355788160 0.667593250 0.635469680 0.268576180 0.290903190 0.620386980 0.219716580 0.376384640 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) 0.21029982 0.52776179 0.31823606 0.26225183 0.39757396 0.26943968 0.13205644 0.45653777 0.21953851 0.64999630 0.63813114 0.49440444 0.55367672 0.58048297 0.49628354 0.59996353 0.77519158 0.49425823 0.26421505 0.49075415 0.27643207 0.16360800 0.53623706 0.23726537 0.35565289 0.53999080 0.35251835 0.44467671 0.47536758 0.35298785 0.37003047 0.42284727 0.47696462 0.61058072 0.57429406 0.44665853 0.64754252 0.72473512 0.44952261 0.64074839 0.42160456 0.44293962 0.57584474 0.32023058 0.37247376 0.57071268 0.36609654 0.56753059 0.27678538 0.52376787 0.17856291 0.30417237 0.51107405 0.34736276 0.18809438 0.56208577 0.14296263 0.12825920 0.59734639 0.26425956 0.60797462 0.58257296 0.33700213 0.63020163 0.49950896 0.47081838 0.64331984 0.71393036 0.33907055 0.69515558 0.76612816 0.46520647 0.39033997 0.47704634 0.39419915 0.34089874 0.46065801 0.56234817 0.46628347 0.55532144 0.35855320 0.59538347 0.36945045 0.46102379 0.60592919 0.38486475 0.65446681 0.61085914 0.25751808 0.33516719 0.19868078 0.49914884 0.37671195 0.21814638 0.57859912 0.34240400 0.25128151 0.54398682 0.14785958 0.25709024 0.37457445 0.33526824 0.29396977 0.37854250 0.24267658 0.23547768 0.38049518 0.22472787 0.10554508 0.46274399 0.16947726 0.11651530 0.43880425 0.28171765 0.15445125 0.41672480 0.19591609 0.16958955 0.58519394 0.09977446 0.09986708 0.58498205 0.29029288 0.37207417 0.55996673 0.26266145 0.35454918 0.59884988 0.41360492 0.46887513 0.42322995 0.40577134 0.44693298 0.45796890 0.25626395 0.33857331 0.37370215 0.43664562 0.40952664 0.38860535 0.51618079 0.30928323 0.47713913 0.55137315 0.35690344 0.49106690 0.60633417 0.48964493 0.57000400 0.31334582 0.47205378 0.57742562 0.41855781 0.64579404 0.63959822 0.56747039 0.68404882 0.61935679 0.48195846 0.62041147 0.62481863 0.31504937 0.55365352 0.57058606 0.56841394 0.53196986 0.54315780 0.46441721 0.53902603 0.63027161 0.48493365 0.59921063 0.82561891 0.46486925 0.60202048 0.78070788 0.56720180 0.56789190 0.75104288 0.47909179 0.65127951 0.75134621 0.30110667 0.69551415 0.80114553 0.50986585 0.65226971 0.41657984 0.34619455 0.67993261 0.40124235 0.49773484 0.53406402 0.28821976 0.40533677 0.56766167 0.36306569 0.29290166 0.53350973 0.41547467 0.57378577 0.55354293 0.29665428 0.57919787 0.61251223 0.43346982 0.66937411 0.63296266 0.35578816 0.66759325 0.63546968 0.26857618 0.29090319 0.62038698 0.21971658 0.37638464 position of ions in cartesian coordinates (Angst): 6.30899460 10.55523580 4.77354090 7.86755490 7.95147920 4.04159520 3.96169320 9.13075540 3.29307765 19.49988900 12.76262280 7.41606660 16.61030160 11.60965940 7.44425310 17.99890590 15.50383160 7.41387345 7.92645150 9.81508300 4.14648105 4.90824000 10.72474120 3.55898055 10.66958670 10.79981600 5.28777525 13.34030130 9.50735160 5.29481775 11.10091410 8.45694540 7.15446930 18.31742160 11.48588120 6.69987795 19.42627560 14.49470240 6.74283915 19.22245170 8.43209120 6.64409430 17.27534220 6.40461160 5.58710640 17.12138040 7.32193080 8.51295885 8.30356140 10.47535740 2.67844365 9.12517110 10.22148100 5.21044140 5.64283140 11.24171540 2.14443945 3.84777600 11.94692780 3.96389340 18.23923860 11.65145920 5.05503195 18.90604890 9.99017920 7.06227570 19.29959520 14.27860720 5.08605825 20.85466740 15.32256320 6.97809705 11.71019910 9.54092680 5.91298725 10.22696220 9.21316020 8.43522255 13.98850410 11.10642880 5.37829800 17.86150410 7.38900900 6.91535685 18.17787570 7.69729500 9.81700215 18.32577420 5.15036160 5.02750785 5.96042340 9.98297680 5.65067925 6.54439140 11.57198240 5.13606000 7.53844530 10.87973640 2.21789370 7.71270720 7.49148900 5.02902360 8.81909310 7.57085000 3.64014870 7.06433040 7.60990360 3.37091805 3.16635240 9.25487980 2.54215890 3.49545900 8.77608500 4.22576475 4.63353750 8.33449600 2.93874135 5.08768650 11.70387880 1.49661690 2.99601240 11.69964100 4.35439320 11.16222510 11.19933460 3.93992175 10.63647540 11.97699760 6.20407380 14.06625390 8.46459900 6.08657010 13.40798940 9.15937800 3.84395925 10.15719930 7.47404300 6.54968430 12.28579920 7.77210700 7.74271185 9.27849690 9.54278260 8.27059725 10.70710320 9.82133800 9.09501255 14.68934790 11.40008000 4.70018730 14.16161340 11.54851240 6.27836715 19.37382120 12.79196440 8.51205585 20.52146460 12.38713580 7.22937690 18.61234410 12.49637260 4.72574055 16.60960560 11.41172120 8.52620910 15.95909580 10.86315600 6.96625815 16.17078090 12.60543220 7.27400475 17.97631890 16.51237820 6.97303875 18.06061440 15.61415760 8.50802700 17.03675700 15.02085760 7.18637685 19.53838530 15.02692420 4.51660005 20.86542450 16.02291060 7.64798775 19.56809130 8.33159680 5.19291825 20.39797830 8.02484700 7.46602260 16.02192060 5.76439520 6.08005155 17.02985010 7.26131380 4.39352490 16.00529190 8.30949340 8.60678655 16.60628790 5.93308560 8.68796805 18.37536690 8.66939640 10.04061165 18.98887980 7.11576320 10.01389875 19.06409040 5.37152360 4.36354785 18.61160940 4.39433160 5.64576960 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 1429 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449551E+04 (-0.4420086E+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 = 14404.06747759 -Hartree energ DENC = -19921.90231257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94534219 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01005267 eigenvalues EBANDS = -1102.41921015 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.55130192 eV energy without entropy = 1449.54124924 energy(sigma->0) = 1449.54795103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224227E+04 (-0.1149567E+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 = 14404.06747759 -Hartree energ DENC = -19921.90231257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94534219 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05510121 eigenvalues EBANDS = -2326.69169572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.32386489 eV energy without entropy = 225.26876368 energy(sigma->0) = 225.30549782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5876906E+03 (-0.5843691E+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 = 14404.06747759 -Hartree energ DENC = -19921.90231257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94534219 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02180223 eigenvalues EBANDS = -2914.34902933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.36676771 eV energy without entropy = -362.38856993 energy(sigma->0) = -362.37403512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7093739E+02 (-0.7067642E+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 = 14404.06747759 -Hartree energ DENC = -19921.90231257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94534219 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924243 eigenvalues EBANDS = -2985.30386427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30416244 eV energy without entropy = -433.34340487 energy(sigma->0) = -433.31724325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1587480E+01 (-0.1585043E+01) number of electron 184.0000088 magnetization augmentation part 8.2844963 magnetization Broyden mixing: rms(total) = 0.42604E+01 rms(broyden)= 0.42579E+01 rms(prec ) = 0.44202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -19921.90231257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94534219 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949833 eigenvalues EBANDS = -2986.89160059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.89164287 eV energy without entropy = -434.93114120 energy(sigma->0) = -434.90480898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4587180E+02 (-0.1475907E+02) number of electron 184.0000072 magnetization augmentation part 6.3918709 magnetization Broyden mixing: rms(total) = 0.20799E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20350.24520400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22362900 PAW double counting = 10123.41315362 -9977.92043919 entropy T*S EENTRO = 0.04947985 eigenvalues EBANDS = -2532.84964249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01984003 eV energy without entropy = -389.06931988 energy(sigma->0) = -389.03633331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448450E+01 (-0.1352459E+01) number of electron 184.0000070 magnetization augmentation part 6.0997854 magnetization Broyden mixing: rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2868 1.2868 1.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20493.21094985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41936879 PAW double counting = 15020.58157248 -14875.81116334 entropy T*S EENTRO = 0.02908512 eigenvalues EBANDS = -2393.88848625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57138987 eV energy without entropy = -385.60047499 energy(sigma->0) = -385.58108491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459496E+01 (-0.2261642E+00) number of electron 184.0000071 magnetization augmentation part 6.1957063 magnetization Broyden mixing: rms(total) = 0.43551E+00 rms(broyden)= 0.43544E+00 rms(prec ) = 0.45483E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.2693 1.0734 1.0734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20566.51321743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38480494 PAW double counting = 17233.11491366 -17088.55463886 entropy T*S EENTRO = 0.03599843 eigenvalues EBANDS = -2322.88893796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.11189405 eV energy without entropy = -384.14789248 energy(sigma->0) = -384.12389352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5410625E+00 (-0.1655598E+00) number of electron 184.0000070 magnetization augmentation part 6.1686222 magnetization Broyden mixing: rms(total) = 0.13084E+00 rms(broyden)= 0.13070E+00 rms(prec ) = 0.14912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 2.2896 1.1046 0.9352 0.9352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20649.07442734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55776925 PAW double counting = 18922.46333686 -18778.21017018 entropy T*S EENTRO = 0.01871002 eigenvalues EBANDS = -2243.63523339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.57083159 eV energy without entropy = -383.58954160 energy(sigma->0) = -383.57706826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7961751E-01 (-0.1726441E-01) number of electron 184.0000070 magnetization augmentation part 6.1597655 magnetization Broyden mixing: rms(total) = 0.91787E-01 rms(broyden)= 0.91728E-01 rms(prec ) = 0.10838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 2.2922 1.1730 0.9805 0.9597 0.9597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20666.35619377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00738775 PAW double counting = 18987.80642890 -18843.52452205 entropy T*S EENTRO = 0.03637003 eigenvalues EBANDS = -2226.76986811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49121407 eV energy without entropy = -383.52758410 energy(sigma->0) = -383.50333741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3379036E-01 (-0.8881618E-02) number of electron 184.0000070 magnetization augmentation part 6.1575868 magnetization Broyden mixing: rms(total) = 0.64597E-01 rms(broyden)= 0.64483E-01 rms(prec ) = 0.80219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2497 2.1568 1.6902 1.0533 1.0533 0.7724 0.7724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20680.09237131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27630698 PAW double counting = 19006.49970141 -18862.17379702 entropy T*S EENTRO = 0.04450052 eigenvalues EBANDS = -2213.32094748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45742371 eV energy without entropy = -383.50192423 energy(sigma->0) = -383.47225722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1766051E-01 (-0.2192887E-02) number of electron 184.0000071 magnetization augmentation part 6.1545093 magnetization Broyden mixing: rms(total) = 0.68797E-01 rms(broyden)= 0.68595E-01 rms(prec ) = 0.82687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 2.1947 1.6837 1.0059 1.0059 0.9546 0.9546 0.3771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20695.43227863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53433643 PAW double counting = 18987.74594793 -18843.37162530 entropy T*S EENTRO = 0.04784656 eigenvalues EBANDS = -2198.27317338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43976320 eV energy without entropy = -383.48760976 energy(sigma->0) = -383.45571206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.8566969E-02 (-0.4251775E-02) number of electron 184.0000070 magnetization augmentation part 6.1513680 magnetization Broyden mixing: rms(total) = 0.58714E-01 rms(broyden)= 0.58482E-01 rms(prec ) = 0.71605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 2.3200 2.3200 1.1441 1.1441 0.9597 0.7217 0.7217 0.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20702.55328103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.66848313 PAW double counting = 18991.97873916 -18847.59392069 entropy T*S EENTRO = 0.04780725 eigenvalues EBANDS = -2191.28820725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43119623 eV energy without entropy = -383.47900348 energy(sigma->0) = -383.44713198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4735623E-02 (-0.6848892E-02) number of electron 184.0000070 magnetization augmentation part 6.1531592 magnetization Broyden mixing: rms(total) = 0.76299E-01 rms(broyden)= 0.76015E-01 rms(prec ) = 0.85793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1977 2.6119 2.6119 1.0941 1.0941 0.9169 0.9156 0.9156 0.3531 0.2664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20718.96118220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90943078 PAW double counting = 18972.17622085 -18827.74912340 entropy T*S EENTRO = 0.05165337 eigenvalues EBANDS = -2175.16264321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42646061 eV energy without entropy = -383.47811399 energy(sigma->0) = -383.44367840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7893148E-02 (-0.3002513E-02) number of electron 184.0000070 magnetization augmentation part 6.1509984 magnetization Broyden mixing: rms(total) = 0.27549E-01 rms(broyden)= 0.27309E-01 rms(prec ) = 0.35370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1989 3.0910 2.5723 0.9490 0.9490 1.0574 1.0574 0.8529 0.8529 0.3035 0.3035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20729.51403746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05676177 PAW double counting = 18954.96127456 -18810.51548544 entropy T*S EENTRO = 0.05092917 eigenvalues EBANDS = -2164.76719325 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41856746 eV energy without entropy = -383.46949663 energy(sigma->0) = -383.43554385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3702845E-02 (-0.7760591E-03) number of electron 184.0000070 magnetization augmentation part 6.1487552 magnetization Broyden mixing: rms(total) = 0.14005E-01 rms(broyden)= 0.13906E-01 rms(prec ) = 0.20128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2499 3.3935 2.5011 1.3581 1.3581 0.9099 0.9099 0.9990 0.9990 0.7105 0.3052 0.3052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20738.40797396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16106451 PAW double counting = 18940.20846207 -18795.75274006 entropy T*S EENTRO = 0.05081167 eigenvalues EBANDS = -2155.99107773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42227031 eV energy without entropy = -383.47308198 energy(sigma->0) = -383.43920753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1305142E-01 (-0.1415363E-02) number of electron 184.0000070 magnetization augmentation part 6.1475961 magnetization Broyden mixing: rms(total) = 0.35354E-01 rms(broyden)= 0.35273E-01 rms(prec ) = 0.39913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1660 3.4681 2.5036 1.3356 1.3356 0.9982 0.9982 0.8979 0.8979 0.5769 0.3469 0.3163 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20746.55755360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22084623 PAW double counting = 18931.71915694 -18787.26210307 entropy T*S EENTRO = 0.04886739 eigenvalues EBANDS = -2147.91371881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43532173 eV energy without entropy = -383.48418912 energy(sigma->0) = -383.45161086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6574840E-03 (-0.2204214E-03) number of electron 184.0000070 magnetization augmentation part 6.1484680 magnetization Broyden mixing: rms(total) = 0.18956E-01 rms(broyden)= 0.18942E-01 rms(prec ) = 0.22402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2234 4.0066 2.4897 2.0293 1.1960 1.0558 1.0558 0.9092 0.9092 0.5387 0.5387 0.5668 0.3044 0.3044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20747.32016226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22598804 PAW double counting = 18930.44717184 -18785.98875345 entropy T*S EENTRO = 0.04963659 eigenvalues EBANDS = -2147.15772819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43466425 eV energy without entropy = -383.48430083 energy(sigma->0) = -383.45120977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9598349E-02 (-0.2073736E-03) number of electron 184.0000070 magnetization augmentation part 6.1478554 magnetization Broyden mixing: rms(total) = 0.16847E-01 rms(broyden)= 0.16838E-01 rms(prec ) = 0.19335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 4.6447 2.5328 2.1975 1.2107 1.0549 1.0549 0.8724 0.8724 0.9182 0.7746 0.7746 0.3053 0.3053 0.3741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20753.63601838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26139315 PAW double counting = 18926.36866133 -18781.90905927 entropy T*S EENTRO = 0.04916809 eigenvalues EBANDS = -2140.88759070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44426259 eV energy without entropy = -383.49343068 energy(sigma->0) = -383.46065196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6013687E-02 (-0.1178560E-03) number of electron 184.0000070 magnetization augmentation part 6.1480538 magnetization Broyden mixing: rms(total) = 0.65405E-02 rms(broyden)= 0.65042E-02 rms(prec ) = 0.79686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 5.0214 2.4314 2.4314 1.2045 1.2045 1.2600 0.8909 0.8909 0.8893 0.8893 0.7776 0.7776 0.3052 0.3052 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20756.67874640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27254282 PAW double counting = 18924.95169223 -18780.49075072 entropy T*S EENTRO = 0.04985618 eigenvalues EBANDS = -2137.86405357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45027628 eV energy without entropy = -383.50013246 energy(sigma->0) = -383.46689501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7355907E-02 (-0.7096642E-04) number of electron 184.0000070 magnetization augmentation part 6.1483534 magnetization Broyden mixing: rms(total) = 0.49358E-02 rms(broyden)= 0.49062E-02 rms(prec ) = 0.58609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 5.5409 2.6044 2.4360 1.6103 1.2996 1.0674 1.0674 0.9072 0.9072 0.9168 0.9168 0.7304 0.7304 0.3052 0.3052 0.3850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20758.46883432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26895391 PAW double counting = 18928.19563059 -18783.73363268 entropy T*S EENTRO = 0.05028698 eigenvalues EBANDS = -2136.07921984 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45763219 eV energy without entropy = -383.50791916 energy(sigma->0) = -383.47439451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5103697E-02 (-0.2403445E-04) number of electron 184.0000070 magnetization augmentation part 6.1481513 magnetization Broyden mixing: rms(total) = 0.25826E-02 rms(broyden)= 0.25806E-02 rms(prec ) = 0.32453E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 6.4424 3.0102 2.2972 2.2972 1.1237 1.1237 1.1213 1.1213 0.8914 0.8914 1.0059 0.8296 0.7236 0.7236 0.3052 0.3052 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20759.73532219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26597099 PAW double counting = 18929.43192436 -18784.96922423 entropy T*S EENTRO = 0.05027132 eigenvalues EBANDS = -2134.81553931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46273588 eV energy without entropy = -383.51300720 energy(sigma->0) = -383.47949299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3716019E-02 (-0.1433787E-04) number of electron 184.0000070 magnetization augmentation part 6.1481155 magnetization Broyden mixing: rms(total) = 0.32619E-02 rms(broyden)= 0.32599E-02 rms(prec ) = 0.37771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 7.0677 3.2551 2.3238 1.9056 1.3689 1.3689 1.1623 1.1623 0.8945 0.8945 0.9006 0.9006 0.8453 0.7550 0.7550 0.3052 0.3052 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20760.61662656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26260996 PAW double counting = 18929.94066456 -18785.47704862 entropy T*S EENTRO = 0.05038659 eigenvalues EBANDS = -2133.93562101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46645190 eV energy without entropy = -383.51683849 energy(sigma->0) = -383.48324743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1723014E-02 (-0.6947410E-05) number of electron 184.0000070 magnetization augmentation part 6.1480098 magnetization Broyden mixing: rms(total) = 0.89988E-03 rms(broyden)= 0.88518E-03 rms(prec ) = 0.12309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5492 7.5392 3.7445 2.2751 2.2751 1.9763 1.1643 1.1643 1.1244 1.1244 1.1254 0.8877 0.8877 0.8269 0.8269 0.7487 0.7487 0.3052 0.3052 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20760.96634626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26147074 PAW double counting = 18929.77266508 -18785.30905207 entropy T*S EENTRO = 0.05021718 eigenvalues EBANDS = -2133.58631277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46817492 eV energy without entropy = -383.51839210 energy(sigma->0) = -383.48491398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1961606E-02 (-0.1123580E-04) number of electron 184.0000070 magnetization augmentation part 6.1479313 magnetization Broyden mixing: rms(total) = 0.13102E-02 rms(broyden)= 0.13062E-02 rms(prec ) = 0.14579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5755 7.8811 4.2650 2.4310 2.4310 1.6185 1.4002 1.2945 1.2945 1.0520 1.0520 0.8914 0.8914 0.8766 0.8766 0.7460 0.7460 0.7678 0.3052 0.3052 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20761.13459971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25815459 PAW double counting = 18930.16251788 -18785.69908820 entropy T*S EENTRO = 0.05023240 eigenvalues EBANDS = -2133.41653667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47013652 eV energy without entropy = -383.52036893 energy(sigma->0) = -383.48688066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.4980360E-03 (-0.1558124E-05) number of electron 184.0000070 magnetization augmentation part 6.1479361 magnetization Broyden mixing: rms(total) = 0.55898E-03 rms(broyden)= 0.55730E-03 rms(prec ) = 0.65399E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6010 8.1197 4.3739 2.4828 2.4828 1.8269 1.8269 1.1466 1.1466 1.1677 1.1677 0.8902 0.8902 0.9247 0.9247 0.8848 0.8848 0.7429 0.7429 0.3052 0.3052 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20761.19281094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25715412 PAW double counting = 18930.38172568 -18785.91827720 entropy T*S EENTRO = 0.05024267 eigenvalues EBANDS = -2133.35785208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47063456 eV energy without entropy = -383.52087723 energy(sigma->0) = -383.48738212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3314179E-03 (-0.1281983E-05) number of electron 184.0000070 magnetization augmentation part 6.1479651 magnetization Broyden mixing: rms(total) = 0.38004E-03 rms(broyden)= 0.37867E-03 rms(prec ) = 0.45326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6480 8.3347 5.1612 2.7101 2.7101 1.8142 1.8142 1.4506 1.1540 1.1540 1.1278 1.1278 0.8863 0.8863 0.8966 0.8966 0.8209 0.8209 0.7469 0.7469 0.3052 0.3052 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20761.21325510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25645170 PAW double counting = 18930.11536081 -18785.65184221 entropy T*S EENTRO = 0.05021076 eigenvalues EBANDS = -2133.33707512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47096598 eV energy without entropy = -383.52117674 energy(sigma->0) = -383.48770290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1911170E-03 (-0.6133609E-06) number of electron 184.0000070 magnetization augmentation part 6.1479390 magnetization Broyden mixing: rms(total) = 0.37630E-03 rms(broyden)= 0.37576E-03 rms(prec ) = 0.42864E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6620 8.5491 5.3871 2.8592 2.7591 1.9588 1.9588 1.1145 1.1145 1.1991 1.1991 0.8913 0.8913 1.0922 1.0922 1.0028 1.0028 0.8380 0.8380 0.7418 0.7418 0.3052 0.3052 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20761.23413573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25658646 PAW double counting = 18930.22546160 -18785.76206906 entropy T*S EENTRO = 0.05021218 eigenvalues EBANDS = -2133.31639573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47115709 eV energy without entropy = -383.52136928 energy(sigma->0) = -383.48789449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6950004E-04 (-0.2742587E-06) number of electron 184.0000070 magnetization augmentation part 6.1479381 magnetization Broyden mixing: rms(total) = 0.14789E-03 rms(broyden)= 0.14629E-03 rms(prec ) = 0.18006E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6800 8.5617 5.8002 3.1567 2.4969 2.1264 2.1264 1.1830 1.1830 1.2917 1.2917 1.1512 0.8888 0.8888 1.0072 1.0072 0.9997 0.9997 0.8408 0.8408 0.7418 0.7418 0.3052 0.3052 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20761.24617568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25654727 PAW double counting = 18930.25900558 -18785.79561449 entropy T*S EENTRO = 0.05022879 eigenvalues EBANDS = -2133.30440125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47122659 eV energy without entropy = -383.52145538 energy(sigma->0) = -383.48796952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4787514E-04 (-0.1759684E-06) number of electron 184.0000070 magnetization augmentation part 6.1479332 magnetization Broyden mixing: rms(total) = 0.14196E-03 rms(broyden)= 0.14184E-03 rms(prec ) = 0.16241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7120 8.6575 6.0957 3.5430 2.5906 2.1450 2.1450 1.9294 1.1394 1.1394 1.1855 1.1855 1.0953 1.0953 1.0138 1.0138 0.8895 0.8895 0.8586 0.8542 0.8542 0.7425 0.7425 0.3052 0.3052 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20761.24972332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25653870 PAW double counting = 18930.32779560 -18785.86442406 entropy T*S EENTRO = 0.05022630 eigenvalues EBANDS = -2133.30087088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47127447 eV energy without entropy = -383.52150077 energy(sigma->0) = -383.48801657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3119286E-04 (-0.1161195E-06) number of electron 184.0000070 magnetization augmentation part 6.1479334 magnetization Broyden mixing: rms(total) = 0.10169E-03 rms(broyden)= 0.10162E-03 rms(prec ) = 0.11322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7291 8.7290 6.4560 3.8542 2.5293 2.5293 2.1206 1.7950 1.1973 1.1973 1.2064 1.2064 1.2689 1.0217 1.0217 0.8889 0.8889 1.0491 0.7423 0.7423 0.8920 0.8920 0.8659 0.8659 0.3052 0.3052 0.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20761.25616118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25648782 PAW double counting = 18930.23517104 -18785.77178159 entropy T*S EENTRO = 0.05022050 eigenvalues EBANDS = -2133.29442544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47130566 eV energy without entropy = -383.52152617 energy(sigma->0) = -383.48804583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1116623E-04 (-0.5569027E-07) number of electron 184.0000070 magnetization augmentation part 6.1479320 magnetization Broyden mixing: rms(total) = 0.38715E-04 rms(broyden)= 0.38495E-04 rms(prec ) = 0.47073E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7418 8.7103 6.7537 4.1523 2.6801 2.5610 1.9844 1.9844 1.2366 1.2366 1.2827 1.2827 1.3015 1.0500 1.0500 0.8889 0.8889 0.3052 0.3052 0.3847 1.1370 0.7421 0.7421 0.9435 0.9435 0.8428 0.8428 0.7943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20761.25868772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25647941 PAW double counting = 18930.22440378 -18785.76101273 entropy T*S EENTRO = 0.05022184 eigenvalues EBANDS = -2133.29190460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47131683 eV energy without entropy = -383.52153867 energy(sigma->0) = -383.48805744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7661036E-05 (-0.3224840E-07) number of electron 184.0000070 magnetization augmentation part 6.1479320 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.06747759 -Hartree energ DENC = -20761.26109392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25648001 PAW double counting = 18930.19055603 -18785.72716031 entropy T*S EENTRO = 0.05022364 eigenvalues EBANDS = -2133.28951313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47132449 eV energy without entropy = -383.52154813 energy(sigma->0) = -383.48806570 -------------------------------------------------------------------------------------------------------- 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 -57.5825 2 -57.4202 3 -57.9646 4 -57.6542 5 -57.5660 6 -58.0302 7 -93.0637 8 -93.5196 9 -93.0481 10 -92.7862 11 -92.7663 12 -93.1855 13 -93.5828 14 -93.1351 15 -92.8188 16 -92.7851 17 -79.3659 18 -79.7105 19 -80.4286 20 -80.2422 21 -79.5327 22 -79.8184 23 -80.5108 24 -80.2966 25 -71.9742 26 -72.2164 27 -72.2400 28 -71.9332 29 -72.1483 30 -72.3250 31 -41.6983 32 -41.6040 33 -43.4089 34 -41.2170 35 -41.1731 36 -41.2765 37 -41.7616 38 -41.7986 39 -41.7320 40 -44.7512 41 -44.6864 42 -39.7483 43 -39.7259 44 -39.7132 45 -39.7570 46 -39.7157 47 -39.7977 48 -42.9127 49 -42.9294 50 -42.8979 51 -42.9632 52 -41.7760 53 -41.6892 54 -43.5640 55 -41.3951 56 -41.3461 57 -41.4937 58 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-5.8886 2.00001 89 -5.3875 2.05867 90 -5.3872 2.05842 91 -5.3383 1.98057 92 -5.3133 1.90233 93 -0.8339 -0.00000 94 -0.7622 -0.00000 95 -0.3729 -0.00000 96 -0.3125 -0.00000 97 -0.1968 -0.00000 98 -0.1079 -0.00000 99 -0.0467 -0.00000 100 -0.0154 -0.00000 101 0.1501 0.00000 102 0.2522 0.00000 103 0.2863 0.00000 104 0.3416 0.00000 105 0.3852 0.00000 106 0.4080 0.00000 107 0.5231 0.00000 108 0.5354 0.00000 109 0.5597 0.00000 110 0.6138 0.00000 111 0.6506 0.00000 112 0.6692 0.00000 113 0.6792 0.00000 114 0.7050 0.00000 115 0.7527 0.00000 116 0.7809 0.00000 117 0.8064 0.00000 118 0.8212 0.00000 119 0.8396 0.00000 120 0.8569 0.00000 121 0.9120 0.00000 122 0.9228 0.00000 123 0.9359 0.00000 124 1.0515 0.00000 125 1.0655 0.00000 126 1.0844 0.00000 127 1.0959 0.00000 128 1.1189 0.00000 129 1.1622 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 10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.249 -3.071 0.102 0.203 -0.037 0.015 0.031 -0.006 -3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4995.95276 3984.54411 5423.55781 644.99059 -456.27165 1350.46217 Hartree 6973.17532 6118.50664 7669.58332 545.83902 -384.09914 1300.55789 E(xc) -723.84881 -724.15077 -723.94394 0.27276 -0.29823 -0.06413 Local -13960.52704-12092.15278-15060.61108 -1183.14394 818.67862 -2652.94885 n-local -65.32408 -62.91238 -64.64570 -0.06721 -0.25564 -1.28797 augment 10.94760 10.19983 10.07483 -0.35527 1.46414 -0.05327 Kinetic 2746.29721 2742.21586 2722.16663 -7.21319 20.78551 3.74250 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5642844 -10.9867386 -11.0553949 0.3227625 0.0036040 0.4083516 in kB -1.8806508 -1.9558559 -1.9680781 0.0574581 0.0006416 0.0726946 external PRESSURE = -1.9348616 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 ----------------------------------------------------------------------------------------------- 0.978E+02 -.310E+02 -.107E+03 -.966E+02 0.296E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 -.475E-04 -.375E-05 0.428E-04 0.567E+02 0.183E+03 0.277E+02 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-.402E-04 -.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.687E+01 -.167E+01 0.259E-04 0.114E-03 0.834E-05 -.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.148E+01 0.997E-04 -.612E-04 -.100E-04 -.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.697E+02 -.515E+01 -.153E+01 0.478E+01 -.311E-04 0.559E-05 0.489E-04 -.352E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.194E+01 0.539E+01 -.431E+01 -.136E-04 0.581E-04 -.249E-04 ----------------------------------------------------------------------------------------------- 0.390E+02 -.585E+02 -.317E+02 0.512E-12 0.711E-13 -.128E-12 -.390E+02 0.585E+02 0.317E+02 0.567E-03 -.144E-04 -.152E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30899 10.55524 4.77354 0.001055 0.000029 -0.000071 7.86755 7.95148 4.04160 -0.002553 -0.002977 0.002573 3.96169 9.13076 3.29308 0.001160 0.002374 0.001297 19.49989 12.76262 7.41607 0.016736 -0.001228 -0.001406 16.61030 11.60966 7.44425 0.017337 -0.012954 0.040392 17.99891 15.50383 7.41387 0.001005 0.003935 -0.003083 7.92645 9.81508 4.14648 -0.008373 -0.007256 -0.007493 4.90824 10.72474 3.55898 -0.001811 0.006118 -0.002812 10.66959 10.79982 5.28778 -0.002164 0.018315 0.003605 13.34030 9.50735 5.29482 -0.028412 0.012601 -0.036530 11.10091 8.45695 7.15447 -0.004464 -0.005845 0.008839 18.31742 11.48588 6.69988 0.014644 0.003704 0.033799 19.42628 14.49470 6.74284 0.023525 0.012237 0.004903 19.22245 8.43209 6.64409 -0.003017 -0.001852 0.009515 17.27534 6.40461 5.58711 -0.010698 0.000797 0.006227 17.12138 7.32193 8.51296 0.006405 0.005628 0.006876 8.30356 10.47536 2.67844 -0.002019 -0.011580 -0.009093 9.12517 10.22148 5.21044 -0.002166 0.004751 0.001353 5.64283 11.24172 2.14444 -0.005267 0.001118 0.000545 3.84778 11.94693 3.96389 0.001113 -0.007707 0.004892 18.23924 11.65146 5.05503 -0.019205 -0.000911 0.005429 18.90605 9.99018 7.06228 0.014909 0.005850 -0.000389 19.29960 14.27861 5.08606 0.006509 -0.005066 -0.005765 20.85467 15.32256 6.97810 -0.009190 0.008095 0.000070 11.71020 9.54093 5.91299 0.018904 -0.000857 -0.015021 10.22696 9.21316 8.43522 -0.003618 -0.001326 0.002178 13.98850 11.10643 5.37830 -0.046011 0.004288 -0.033217 17.86150 7.38901 6.91536 0.004335 0.004757 -0.003670 18.17788 7.69729 9.81700 0.002786 0.001070 0.002271 18.32577 5.15036 5.02751 -0.002054 0.001380 -0.001569 5.96042 9.98298 5.65068 0.001219 0.002897 -0.002849 6.54439 11.57198 5.13606 0.001359 -0.001780 -0.004311 7.53845 10.87974 2.21789 -0.001372 -0.001493 -0.002448 7.71271 7.49149 5.02902 -0.003206 -0.004731 0.002090 8.81909 7.57085 3.64015 -0.001028 -0.003687 0.001129 7.06433 7.60990 3.37092 -0.000028 0.000610 0.001123 3.16635 9.25488 2.54216 -0.000859 0.002313 -0.000661 3.49546 8.77608 4.22576 -0.002338 0.001727 0.002066 4.63354 8.33450 2.93874 -0.001138 -0.005111 -0.000398 5.08769 11.70388 1.49662 -0.002004 0.001113 0.001947 2.99601 11.69964 4.35439 0.002188 -0.006087 0.001422 11.16223 11.19933 3.93992 -0.002050 0.000587 0.003133 10.63648 11.97700 6.20407 -0.001930 -0.006054 -0.002826 14.06625 8.46460 6.08657 0.002796 0.004098 -0.003353 13.40799 9.15938 3.84396 -0.014264 -0.024582 -0.000998 10.15720 7.47404 6.54968 -0.003175 -0.005414 -0.000192 12.28580 7.77211 7.74271 -0.000749 0.000398 -0.002284 9.27850 9.54278 8.27060 -0.001232 -0.002516 -0.000966 10.70710 9.82134 9.09501 -0.005486 0.000545 -0.001066 14.68935 11.40008 4.70019 -0.008531 -0.016187 -0.014214 14.16161 11.54851 6.27837 -0.063422 0.009574 -0.036594 19.37382 12.79196 8.51206 0.008329 0.002304 -0.001445 20.52146 12.38714 7.22938 0.020567 0.014070 0.001724 18.61234 12.49637 4.72574 -0.003176 0.002056 -0.000868 16.60961 11.41172 8.52621 0.031515 0.022174 0.016815 15.95910 10.86316 6.96626 0.047807 -0.012425 0.039096 16.17078 12.60543 7.27400 0.012171 -0.009406 0.014505 17.97632 16.51238 6.97304 0.000769 0.001790 -0.001051 18.06061 15.61416 8.50803 0.002554 0.001907 -0.001219 17.03676 15.02086 7.18638 -0.005032 0.001526 -0.000529 19.53839 15.02692 4.51660 0.002944 0.002377 -0.004419 20.86542 16.02291 7.64799 -0.000251 -0.000568 -0.002156 19.56809 8.33160 5.19292 0.002652 0.000676 -0.001764 20.39798 8.02485 7.46602 0.004175 -0.001929 0.003362 16.02192 5.76440 6.08005 0.005871 0.005193 -0.002923 17.02985 7.26131 4.39352 0.000184 0.004413 -0.004310 16.00529 8.30949 8.60679 -0.000412 -0.006984 0.003913 16.60629 5.93309 8.68797 0.002413 -0.006678 -0.000338 18.37537 8.66940 10.04061 -0.002110 -0.002951 -0.003263 18.98888 7.11576 10.01390 -0.002087 0.002872 0.000426 19.06409 5.37152 4.36355 0.000502 -0.000667 -0.005771 18.61161 4.39433 5.64577 -0.003534 -0.003457 -0.004184 ----------------------------------------------------------------------------------- total drift: -0.013854 -0.009100 -0.002278 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4713244897 eV energy without entropy= -383.5215481307 energy(sigma->0) = -383.48806570 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.673 1.507 0.017 2.197 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.984 0.238 1.901 11 0.679 0.981 0.235 1.896 12 0.666 0.961 0.336 1.963 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.914 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.978 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.195 0.006 3.174 26 0.964 2.234 0.014 3.212 27 0.965 2.235 0.014 3.213 28 0.975 2.195 0.006 3.175 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 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 0.161 54 0.148 0.006 0.000 0.154 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 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 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 730.695 User time (sec): 659.359 System time (sec): 71.335 Elapsed time (sec): 732.699 Maximum memory used (kb): 1303080. Average memory used (kb): N/A Minor page faults: 393944 Major page faults: 0 Voluntary context switches: 13093