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 11:48:55 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 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.87 2 0.270 0.396 0.284- 34 1.10 35 1.10 36 1.10 7 1.86 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.643 0.482- 53 1.10 52 1.10 13 1.87 12 1.88 5 0.561 0.582 0.516- 57 1.09 55 1.09 56 1.12 12 1.86 6 0.593 0.775 0.480- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.271 0.489 0.288- 18 1.65 17 1.65 2 1.86 1 1.87 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.360 0.538 0.364- 42 1.49 43 1.50 18 1.63 25 1.74 10 0.444 0.470 0.345- 44 1.49 45 1.50 25 1.73 27 1.74 11 0.377 0.420 0.489- 46 1.48 47 1.49 26 1.72 25 1.76 12 0.612 0.577 0.445- 22 1.64 21 1.67 5 1.86 4 1.88 13 0.643 0.728 0.435- 24 1.66 23 1.67 4 1.87 6 1.89 14 0.635 0.422 0.431- 64 1.48 63 1.50 22 1.63 28 1.75 15 0.568 0.323 0.361- 65 1.50 66 1.50 30 1.73 28 1.74 16 0.563 0.367 0.556- 67 1.49 68 1.50 29 1.72 28 1.79 17 0.284 0.519 0.189- 33 0.98 7 1.65 18 0.308 0.513 0.362- 9 1.63 7 1.65 19 0.196 0.562 0.157- 40 0.97 8 1.68 20 0.136 0.595 0.279- 41 0.97 8 1.67 21 0.595 0.587 0.340- 54 0.98 12 1.67 22 0.631 0.501 0.458- 14 1.63 12 1.64 23 0.638 0.716 0.326- 61 0.97 13 1.67 24 0.688 0.775 0.449- 62 0.97 13 1.66 25 0.393 0.471 0.400- 10 1.73 9 1.74 11 1.76 26 0.349 0.459 0.575- 49 1.02 48 1.02 11 1.72 27 0.452 0.555 0.327- 51 1.01 50 1.04 10 1.74 28 0.588 0.372 0.447- 15 1.74 14 1.75 16 1.79 29 0.599 0.386 0.642- 70 1.00 69 1.00 16 1.72 30 0.602 0.259 0.322- 72 1.02 71 1.02 15 1.73 31 0.207 0.498 0.389- 1 1.10 32 0.227 0.577 0.354- 1 1.10 33 0.259 0.542 0.160- 17 0.98 34 0.265 0.372 0.349- 2 1.10 35 0.302 0.376 0.257- 2 1.10 36 0.244 0.379 0.239- 2 1.10 37 0.113 0.462 0.182- 3 1.10 38 0.124 0.438 0.294- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.177 0.584 0.113- 19 0.97 41 0.107 0.581 0.305- 20 0.97 42 0.376 0.558 0.274- 9 1.49 43 0.363 0.596 0.427- 9 1.50 44 0.478 0.438 0.404- 10 1.49 45 0.447 0.434 0.257- 10 1.50 46 0.345 0.369 0.455- 11 1.48 47 0.417 0.388 0.528- 11 1.49 48 0.317 0.475 0.565- 26 1.02 49 0.364 0.490 0.619- 26 1.02 50 0.485 0.568 0.314- 27 1.04 51 0.439 0.587 0.373- 27 1.01 52 0.646 0.644 0.555- 4 1.10 53 0.688 0.631 0.475- 4 1.10 54 0.609 0.624 0.307- 21 0.98 55 0.567 0.588 0.587- 5 1.09 56 0.546 0.531 0.505- 5 1.12 57 0.537 0.619 0.491- 5 1.09 58 0.592 0.826 0.451- 6 1.10 59 0.595 0.782 0.553- 6 1.10 60 0.560 0.752 0.465- 6 1.10 61 0.643 0.753 0.286- 23 0.97 62 0.688 0.807 0.498- 24 0.97 63 0.644 0.417 0.333- 14 1.50 64 0.673 0.399 0.485- 14 1.48 65 0.526 0.290 0.393- 15 1.50 66 0.560 0.365 0.280- 15 1.50 67 0.526 0.416 0.565- 16 1.49 68 0.546 0.297 0.566- 16 1.50 69 0.604 0.434 0.658- 29 1.00 70 0.626 0.358 0.656- 29 1.00 71 0.627 0.270 0.276- 30 1.02 72 0.611 0.220 0.361- 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) 0.217899830 0.526209800 0.330098820 0.270393200 0.395590650 0.283575950 0.140038340 0.454988470 0.231749760 0.652513650 0.643036060 0.482156350 0.561084690 0.581656990 0.515849470 0.592877160 0.775448610 0.480027410 0.271029750 0.488692090 0.288367800 0.171271050 0.534909120 0.249972290 0.360317650 0.537946950 0.363703440 0.443874380 0.469870450 0.345232250 0.376511860 0.419872650 0.489313200 0.611795150 0.577356800 0.444500140 0.642602530 0.728326060 0.435340960 0.634699770 0.422126030 0.431059360 0.568005920 0.322554630 0.360844170 0.563214410 0.367428800 0.555962730 0.284038330 0.518746330 0.189084380 0.308477530 0.513190150 0.362032820 0.195804390 0.562444700 0.156526000 0.135517630 0.594816320 0.279102250 0.594675390 0.587204790 0.339593500 0.630518820 0.500960760 0.458342660 0.637810600 0.715507070 0.325587160 0.687822450 0.775287880 0.448992650 0.393024390 0.471288600 0.400275030 0.348606340 0.459129370 0.574882640 0.452052080 0.554815640 0.327152440 0.587559730 0.372139550 0.447449870 0.598832430 0.386026310 0.642408030 0.602253580 0.259297330 0.321553220 0.206806250 0.498005230 0.389214590 0.226552040 0.576894290 0.353646060 0.259482280 0.542132260 0.159567780 0.265041000 0.372415950 0.349169050 0.302041440 0.376383770 0.256791050 0.243703480 0.378656370 0.238535390 0.113467550 0.461513910 0.181864340 0.124438960 0.438041500 0.294333400 0.162025910 0.414503770 0.208545870 0.177068180 0.584453780 0.112815820 0.107490040 0.580968760 0.305057470 0.376021420 0.558497820 0.273717190 0.363364710 0.596093410 0.426584250 0.477581910 0.438142840 0.404311540 0.446756470 0.434322890 0.257249070 0.345217860 0.368696620 0.454523630 0.416932360 0.388064250 0.528136590 0.316868300 0.475427020 0.564835950 0.364305110 0.489614260 0.619100980 0.484806660 0.568246360 0.313710350 0.439025920 0.586656730 0.372528930 0.645874020 0.644257910 0.554524880 0.688110380 0.631343290 0.474541790 0.608568200 0.624029670 0.306778140 0.566862920 0.588009690 0.587387130 0.546152660 0.531027790 0.505011840 0.537491090 0.618741210 0.491336060 0.591610840 0.826055100 0.450834610 0.594584810 0.781970600 0.552813470 0.560474380 0.752078310 0.465405670 0.643292800 0.752859150 0.285754960 0.687822480 0.806527560 0.498458270 0.644320560 0.416518150 0.332928900 0.673195260 0.399124150 0.484572710 0.526125050 0.289791550 0.392929380 0.559581070 0.365095960 0.280156420 0.525810560 0.415962050 0.564571830 0.545851670 0.297436270 0.566323360 0.604160150 0.434214020 0.657752180 0.625658340 0.357826080 0.655667850 0.626696800 0.269938310 0.276312400 0.611312990 0.219895490 0.360769820 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) 0.21789983 0.52620980 0.33009882 0.27039320 0.39559065 0.28357595 0.14003834 0.45498847 0.23174976 0.65251365 0.64303606 0.48215635 0.56108469 0.58165699 0.51584947 0.59287716 0.77544861 0.48002741 0.27102975 0.48869209 0.28836780 0.17127105 0.53490912 0.24997229 0.36031765 0.53794695 0.36370344 0.44387438 0.46987045 0.34523225 0.37651186 0.41987265 0.48931320 0.61179515 0.57735680 0.44450014 0.64260253 0.72832606 0.43534096 0.63469977 0.42212603 0.43105936 0.56800592 0.32255463 0.36084417 0.56321441 0.36742880 0.55596273 0.28403833 0.51874633 0.18908438 0.30847753 0.51319015 0.36203282 0.19580439 0.56244470 0.15652600 0.13551763 0.59481632 0.27910225 0.59467539 0.58720479 0.33959350 0.63051882 0.50096076 0.45834266 0.63781060 0.71550707 0.32558716 0.68782245 0.77528788 0.44899265 0.39302439 0.47128860 0.40027503 0.34860634 0.45912937 0.57488264 0.45205208 0.55481564 0.32715244 0.58755973 0.37213955 0.44744987 0.59883243 0.38602631 0.64240803 0.60225358 0.25929733 0.32155322 0.20680625 0.49800523 0.38921459 0.22655204 0.57689429 0.35364606 0.25948228 0.54213226 0.15956778 0.26504100 0.37241595 0.34916905 0.30204144 0.37638377 0.25679105 0.24370348 0.37865637 0.23853539 0.11346755 0.46151391 0.18186434 0.12443896 0.43804150 0.29433340 0.16202591 0.41450377 0.20854587 0.17706818 0.58445378 0.11281582 0.10749004 0.58096876 0.30505747 0.37602142 0.55849782 0.27371719 0.36336471 0.59609341 0.42658425 0.47758191 0.43814284 0.40431154 0.44675647 0.43432289 0.25724907 0.34521786 0.36869662 0.45452363 0.41693236 0.38806425 0.52813659 0.31686830 0.47542702 0.56483595 0.36430511 0.48961426 0.61910098 0.48480666 0.56824636 0.31371035 0.43902592 0.58665673 0.37252893 0.64587402 0.64425791 0.55452488 0.68811038 0.63134329 0.47454179 0.60856820 0.62402967 0.30677814 0.56686292 0.58800969 0.58738713 0.54615266 0.53102779 0.50501184 0.53749109 0.61874121 0.49133606 0.59161084 0.82605510 0.45083461 0.59458481 0.78197060 0.55281347 0.56047438 0.75207831 0.46540567 0.64329280 0.75285915 0.28575496 0.68782248 0.80652756 0.49845827 0.64432056 0.41651815 0.33292890 0.67319526 0.39912415 0.48457271 0.52612505 0.28979155 0.39292938 0.55958107 0.36509596 0.28015642 0.52581056 0.41596205 0.56457183 0.54585167 0.29743627 0.56632336 0.60416015 0.43421402 0.65775218 0.62565834 0.35782608 0.65566785 0.62669680 0.26993831 0.27631240 0.61131299 0.21989549 0.36076982 position of ions in cartesian coordinates (Angst): 6.53699490 10.52419600 4.95148230 8.11179600 7.91181300 4.25363925 4.20115020 9.09976940 3.47624640 19.57540950 12.86072120 7.23234525 16.83254070 11.63313980 7.73774205 17.78631480 15.50897220 7.20041115 8.13089250 9.77384180 4.32551700 5.13813150 10.69818240 3.74958435 10.80952950 10.75893900 5.45555160 13.31623140 9.39740900 5.17848375 11.29535580 8.39745300 7.33969800 18.35385450 11.54713600 6.66750210 19.27807590 14.56652120 6.53011440 19.04099310 8.44252060 6.46589040 17.04017760 6.45109260 5.41266255 16.89643230 7.34857600 8.33944095 8.52114990 10.37492660 2.83626570 9.25432590 10.26380300 5.43049230 5.87413170 11.24889400 2.34789000 4.06552890 11.89632640 4.18653375 17.84026170 11.74409580 5.09390250 18.91556460 10.01921520 6.87513990 19.13431800 14.31014140 4.88380740 20.63467350 15.50575760 6.73488975 11.79073170 9.42577200 6.00412545 10.45819020 9.18258740 8.62323960 13.56156240 11.09631280 4.90728660 17.62679190 7.44279100 6.71174805 17.96497290 7.72052620 9.63612045 18.06760740 5.18594660 4.82329830 6.20418750 9.96010460 5.83821885 6.79656120 11.53788580 5.30469090 7.78446840 10.84264520 2.39351670 7.95123000 7.44831900 5.23753575 9.06124320 7.52767540 3.85186575 7.31110440 7.57312740 3.57803085 3.40402650 9.23027820 2.72796510 3.73316880 8.76083000 4.41500100 4.86077730 8.29007540 3.12818805 5.31204540 11.68907560 1.69223730 3.22470120 11.61937520 4.57586205 11.28064260 11.16995640 4.10575785 10.90094130 11.92186820 6.39876375 14.32745730 8.76285680 6.06467310 13.40269410 8.68645780 3.85873605 10.35653580 7.37393240 6.81785445 12.50797080 7.76128500 7.92204885 9.50604900 9.50854040 8.47253925 10.92915330 9.79228520 9.28651470 14.54419980 11.36492720 4.70565525 13.17077760 11.73313460 5.58793395 19.37622060 12.88515820 8.31787320 20.64331140 12.62686580 7.11812685 18.25704600 12.48059340 4.60167210 17.00588760 11.76019380 8.81080695 16.38457980 10.62055580 7.57517760 16.12473270 12.37482420 7.37004090 17.74832520 16.52110200 6.76251915 17.83754430 15.63941200 8.29220205 16.81423140 15.04156620 6.98108505 19.29878400 15.05718300 4.28632440 20.63467440 16.13055120 7.47687405 19.32961680 8.33036300 4.99393350 20.19585780 7.98248300 7.26859065 15.78375150 5.79583100 5.89394070 16.78743210 7.30191920 4.20234630 15.77431680 8.31924100 8.46857745 16.37555010 5.94872540 8.49485040 18.12480450 8.68428040 9.86628270 18.76975020 7.15652160 9.83501775 18.80090400 5.39876620 4.14468600 18.33938970 4.39790980 5.41154730 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2384 Maximum index for augmentation-charges 1422 (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) : 0.1448563E+04 (-0.4423667E+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 = 14781.60167660 -Hartree energ DENC = -20296.48948568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15750007 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03346954 eigenvalues EBANDS = -1106.58982471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.56328801 eV energy without entropy = 1448.52981847 energy(sigma->0) = 1448.55213150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217579E+04 (-0.1140742E+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 = 14781.60167660 -Hartree energ DENC = -20296.48948568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15750007 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02814721 eigenvalues EBANDS = -2324.16373527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.98405512 eV energy without entropy = 230.95590791 energy(sigma->0) = 230.97467272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5946410E+03 (-0.5911555E+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 = 14781.60167660 -Hartree energ DENC = -20296.48948568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15750007 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02097332 eigenvalues EBANDS = -2918.79759048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.65697398 eV energy without entropy = -363.67794730 energy(sigma->0) = -363.66396509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6923157E+02 (-0.6896431E+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 = 14781.60167660 -Hartree energ DENC = -20296.48948568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15750007 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01436487 eigenvalues EBANDS = -2988.02255344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.88854540 eV energy without entropy = -432.90291026 energy(sigma->0) = -432.89333369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1554834E+01 (-0.1552106E+01) number of electron 183.9999879 magnetization augmentation part 8.2942971 magnetization Broyden mixing: rms(total) = 0.42735E+01 rms(broyden)= 0.42710E+01 rms(prec ) = 0.44336E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -20296.48948568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.15750007 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01434088 eigenvalues EBANDS = -2989.57736331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.44337925 eV energy without entropy = -434.45772013 energy(sigma->0) = -434.44815954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4607288E+02 (-0.1501347E+02) number of electron 183.9999906 magnetization augmentation part 6.3912263 magnetization Broyden mixing: rms(total) = 0.20897E+01 rms(broyden)= 0.20889E+01 rms(prec ) = 0.21280E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -20725.94665609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.47661200 PAW double counting = 10143.82188208 -9998.34156652 entropy T*S EENTRO = 0.04303899 eigenvalues EBANDS = -2534.26719624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.37050358 eV energy without entropy = -388.41354257 energy(sigma->0) = -388.38484991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3465437E+01 (-0.1335589E+01) number of electron 183.9999909 magnetization augmentation part 6.1042766 magnetization Broyden mixing: rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01 rms(prec ) = 0.10665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2842 1.2842 1.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -20868.62227766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.64709250 PAW double counting = 15065.91677511 -14921.15352688 entropy T*S EENTRO = 0.02599915 eigenvalues EBANDS = -2395.56251075 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.90506633 eV energy without entropy = -384.93106549 energy(sigma->0) = -384.91373272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1452739E+01 (-0.2157966E+00) number of electron 183.9999908 magnetization augmentation part 6.1925394 magnetization Broyden mixing: rms(total) = 0.43979E+00 rms(broyden)= 0.43970E+00 rms(prec ) = 0.45952E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 2.2458 1.0724 1.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -20942.48292201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.64061375 PAW double counting = 17298.95638295 -17154.41499303 entropy T*S EENTRO = 0.03829446 eigenvalues EBANDS = -2324.03308604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45232772 eV energy without entropy = -383.49062218 energy(sigma->0) = -383.46509254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5443895E+00 (-0.1793378E+00) number of electron 183.9999907 magnetization augmentation part 6.1692432 magnetization Broyden mixing: rms(total) = 0.13451E+00 rms(broyden)= 0.13436E+00 rms(prec ) = 0.15327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3119 2.2947 1.0889 0.9319 0.9319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21024.10384594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.70763289 PAW double counting = 18951.82818961 -18807.58252521 entropy T*S EENTRO = 0.02421697 eigenvalues EBANDS = -2245.62498870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.90793818 eV energy without entropy = -382.93215515 energy(sigma->0) = -382.91601051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6386548E-01 (-0.3646110E-01) number of electron 183.9999907 magnetization augmentation part 6.1610492 magnetization Broyden mixing: rms(total) = 0.85802E-01 rms(broyden)= 0.85734E-01 rms(prec ) = 0.10247E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 2.2901 1.1816 0.9444 0.9084 0.9084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21042.84354092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23395858 PAW double counting = 19060.21216773 -18915.94413650 entropy T*S EENTRO = 0.01694704 eigenvalues EBANDS = -2227.36285082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.84407270 eV energy without entropy = -382.86101974 energy(sigma->0) = -382.84972171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3455064E-01 (-0.5702640E-02) number of electron 183.9999907 magnetization augmentation part 6.1572325 magnetization Broyden mixing: rms(total) = 0.65252E-01 rms(broyden)= 0.65202E-01 rms(prec ) = 0.81318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 2.2603 1.3044 0.9600 0.9600 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21056.00905039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49852424 PAW double counting = 19075.25876753 -18930.95323480 entropy T*S EENTRO = 0.03056814 eigenvalues EBANDS = -2214.47847896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80952206 eV energy without entropy = -382.84009020 energy(sigma->0) = -382.81971144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.3652984E-02 (-0.3306095E-01) number of electron 183.9999907 magnetization augmentation part 6.1519933 magnetization Broyden mixing: rms(total) = 0.88252E-01 rms(broyden)= 0.88107E-01 rms(prec ) = 0.10123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2425 2.1660 2.1660 1.0950 1.0950 0.7483 0.7483 0.6792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21071.61396181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77155824 PAW double counting = 19061.39494239 -18917.04606227 entropy T*S EENTRO = 0.02423631 eigenvalues EBANDS = -2199.17996413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80586907 eV energy without entropy = -382.83010538 energy(sigma->0) = -382.81394784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3342413E-01 (-0.4628742E-02) number of electron 183.9999907 magnetization augmentation part 6.1526979 magnetization Broyden mixing: rms(total) = 0.53624E-01 rms(broyden)= 0.53615E-01 rms(prec ) = 0.63895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2176 2.2794 2.2794 1.1115 1.1115 0.7352 0.7352 0.7442 0.7442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21086.03703103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98183181 PAW double counting = 19037.37373432 -18892.97680725 entropy T*S EENTRO = 0.03563709 eigenvalues EBANDS = -2184.99319209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77244494 eV energy without entropy = -382.80808203 energy(sigma->0) = -382.78432397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8388086E-03 (-0.6614807E-02) number of electron 183.9999907 magnetization augmentation part 6.1534087 magnetization Broyden mixing: rms(total) = 0.44862E-01 rms(broyden)= 0.44678E-01 rms(prec ) = 0.53374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3073 2.5806 2.5806 1.1327 1.1327 1.1027 1.1027 0.8718 0.6310 0.6310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21094.63177274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11088053 PAW double counting = 19036.48714289 -18892.07916098 entropy T*S EENTRO = 0.03960042 eigenvalues EBANDS = -2176.54335606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77328375 eV energy without entropy = -382.81288417 energy(sigma->0) = -382.78648389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1679106E-02 (-0.1906024E-02) number of electron 183.9999907 magnetization augmentation part 6.1499793 magnetization Broyden mixing: rms(total) = 0.14377E-01 rms(broyden)= 0.14315E-01 rms(prec ) = 0.22220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 2.8897 2.6283 1.1916 1.1916 1.0702 1.0702 0.9346 0.8374 0.6242 0.6242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21109.92502850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32184444 PAW double counting = 19029.25054888 -18884.81899780 entropy T*S EENTRO = 0.03656764 eigenvalues EBANDS = -2161.47992151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77160465 eV energy without entropy = -382.80817228 energy(sigma->0) = -382.78379386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6270781E-02 (-0.6425787E-03) number of electron 183.9999907 magnetization augmentation part 6.1491816 magnetization Broyden mixing: rms(total) = 0.11930E-01 rms(broyden)= 0.11920E-01 rms(prec ) = 0.17437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 3.4663 2.4920 1.2583 1.2583 1.0416 1.0416 0.9358 0.9358 0.7997 0.6222 0.6222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21117.72550934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40118507 PAW double counting = 19017.12774771 -18872.68934581 entropy T*S EENTRO = 0.03773949 eigenvalues EBANDS = -2153.77307474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.77787543 eV energy without entropy = -382.81561492 energy(sigma->0) = -382.79045526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6942716E-02 (-0.2973768E-03) number of electron 183.9999907 magnetization augmentation part 6.1485390 magnetization Broyden mixing: rms(total) = 0.15257E-01 rms(broyden)= 0.15227E-01 rms(prec ) = 0.18816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 4.3032 2.4912 1.8607 0.6313 0.6313 1.1102 1.1102 1.1650 1.1650 1.0407 0.7596 0.7596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21124.49083704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45297689 PAW double counting = 19004.56418800 -18860.11900318 entropy T*S EENTRO = 0.03693417 eigenvalues EBANDS = -2147.07245920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.78481814 eV energy without entropy = -382.82175232 energy(sigma->0) = -382.79712953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1283020E-01 (-0.5699761E-03) number of electron 183.9999907 magnetization augmentation part 6.1495078 magnetization Broyden mixing: rms(total) = 0.16421E-01 rms(broyden)= 0.16346E-01 rms(prec ) = 0.18610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 4.5379 2.5065 1.7876 1.5453 0.6275 0.6275 1.0330 1.0330 1.0936 1.0936 0.9270 0.8485 0.5744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21132.89412332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49396392 PAW double counting = 18993.77710486 -18849.32946009 entropy T*S EENTRO = 0.03926054 eigenvalues EBANDS = -2138.72777645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.79764834 eV energy without entropy = -382.83690888 energy(sigma->0) = -382.81073519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4573338E-02 (-0.1110451E-03) number of electron 183.9999907 magnetization augmentation part 6.1494838 magnetization Broyden mixing: rms(total) = 0.13739E-01 rms(broyden)= 0.13737E-01 rms(prec ) = 0.15463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 5.3042 2.3852 2.3852 1.2897 1.2897 1.0651 1.0651 0.6307 0.6307 1.1318 0.9038 0.9038 0.6580 0.6580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21134.66426528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50150236 PAW double counting = 18995.04638289 -18850.59869988 entropy T*S EENTRO = 0.03877850 eigenvalues EBANDS = -2136.96930246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80222168 eV energy without entropy = -382.84100017 energy(sigma->0) = -382.81514784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5283092E-02 (-0.8862337E-04) number of electron 183.9999907 magnetization augmentation part 6.1484319 magnetization Broyden mixing: rms(total) = 0.38028E-02 rms(broyden)= 0.37536E-02 rms(prec ) = 0.47064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 6.1406 2.7501 2.4515 1.2403 1.2403 1.0378 1.0378 0.6314 0.6314 1.1676 0.9425 0.9425 0.8616 0.7562 0.6457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21136.72703400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50799819 PAW double counting = 18998.55185737 -18854.10397950 entropy T*S EENTRO = 0.03763683 eigenvalues EBANDS = -2134.91736586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80750477 eV energy without entropy = -382.84514160 energy(sigma->0) = -382.82005038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3565738E-02 (-0.2178400E-04) number of electron 183.9999907 magnetization augmentation part 6.1486711 magnetization Broyden mixing: rms(total) = 0.27053E-02 rms(broyden)= 0.26984E-02 rms(prec ) = 0.33766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5090 6.2545 2.9044 2.4705 1.4651 1.4651 1.0451 1.0451 0.6310 0.6310 1.0452 1.0452 1.0231 1.0231 0.8246 0.6352 0.6352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21137.61762936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50307947 PAW double counting = 18999.43790710 -18854.98954037 entropy T*S EENTRO = 0.03733668 eigenvalues EBANDS = -2134.02560621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81107051 eV energy without entropy = -382.84840718 energy(sigma->0) = -382.82351607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4275986E-02 (-0.2803665E-04) number of electron 183.9999907 magnetization augmentation part 6.1484764 magnetization Broyden mixing: rms(total) = 0.35458E-02 rms(broyden)= 0.35341E-02 rms(prec ) = 0.40303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6191 7.1575 3.6241 2.3818 2.3818 1.0685 1.0685 0.6310 0.6310 1.0976 1.0976 1.1664 1.1664 0.9582 0.9582 0.8400 0.6479 0.6479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.04362156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49734075 PAW double counting = 19004.37033149 -18859.92194374 entropy T*S EENTRO = 0.03693797 eigenvalues EBANDS = -2133.59777360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81534649 eV energy without entropy = -382.85228447 energy(sigma->0) = -382.82765915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3360796E-02 (-0.2007663E-04) number of electron 183.9999907 magnetization augmentation part 6.1483938 magnetization Broyden mixing: rms(total) = 0.27459E-02 rms(broyden)= 0.27457E-02 rms(prec ) = 0.30399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6380 7.5447 3.8327 2.4532 2.4532 1.1179 1.1179 1.2391 1.2391 0.6309 0.6309 1.0417 1.0417 0.9864 0.9864 0.9832 0.8774 0.6541 0.6541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.51817483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49068151 PAW double counting = 19006.75472908 -18862.30574787 entropy T*S EENTRO = 0.03692985 eigenvalues EBANDS = -2133.12050723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81870729 eV energy without entropy = -382.85563714 energy(sigma->0) = -382.83101724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8221315E-03 (-0.3279791E-05) number of electron 183.9999907 magnetization augmentation part 6.1483821 magnetization Broyden mixing: rms(total) = 0.13394E-02 rms(broyden)= 0.13371E-02 rms(prec ) = 0.15184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6583 7.7898 4.2553 2.5039 2.5039 1.2539 1.2539 1.0853 1.0853 0.6309 0.6309 1.2283 1.2283 0.9876 0.9876 1.0483 0.8664 0.8664 0.6511 0.6511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.63525714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48975454 PAW double counting = 19005.81570313 -18861.36680230 entropy T*S EENTRO = 0.03694569 eigenvalues EBANDS = -2133.00325554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.81952942 eV energy without entropy = -382.85647511 energy(sigma->0) = -382.83184465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6947772E-03 (-0.3751841E-05) number of electron 183.9999907 magnetization augmentation part 6.1484706 magnetization Broyden mixing: rms(total) = 0.73664E-03 rms(broyden)= 0.72788E-03 rms(prec ) = 0.84718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6615 8.0206 4.4815 2.5003 2.5003 1.4430 1.4430 1.1181 1.1181 0.6309 0.6309 1.1873 1.1873 0.9885 0.9885 1.0266 1.0266 0.8197 0.8197 0.6500 0.6500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.67820040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48810616 PAW double counting = 19005.38139443 -18860.93267136 entropy T*S EENTRO = 0.03706101 eigenvalues EBANDS = -2132.95929623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82022420 eV energy without entropy = -382.85728521 energy(sigma->0) = -382.83257787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2671070E-03 (-0.7965178E-06) number of electron 183.9999907 magnetization augmentation part 6.1485129 magnetization Broyden mixing: rms(total) = 0.92692E-03 rms(broyden)= 0.92617E-03 rms(prec ) = 0.10349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7100 8.2592 4.7867 2.6645 2.6645 1.9491 1.5662 1.2090 1.2090 1.0693 1.0693 0.6309 0.6309 1.0326 1.0326 1.0986 1.0986 0.8950 0.8950 0.8486 0.6506 0.6506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.70803484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48771583 PAW double counting = 19005.00126367 -18860.55263474 entropy T*S EENTRO = 0.03709782 eigenvalues EBANDS = -2132.92928124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82049131 eV energy without entropy = -382.85758912 energy(sigma->0) = -382.83285724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3018908E-03 (-0.1153570E-05) number of electron 183.9999907 magnetization augmentation part 6.1484936 magnetization Broyden mixing: rms(total) = 0.42057E-03 rms(broyden)= 0.41962E-03 rms(prec ) = 0.46504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7383 8.4337 5.4543 3.0153 2.5140 2.2943 1.4146 1.4146 1.0856 1.0856 0.6309 0.6309 1.2114 1.0871 1.0871 0.9765 0.9765 0.9453 0.9453 0.8684 0.8684 0.6511 0.6511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.73458671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48752494 PAW double counting = 19004.40597116 -18859.95740849 entropy T*S EENTRO = 0.03704710 eigenvalues EBANDS = -2132.90272340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82079320 eV energy without entropy = -382.85784030 energy(sigma->0) = -382.83314223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8449001E-04 (-0.5277137E-06) number of electron 183.9999907 magnetization augmentation part 6.1484552 magnetization Broyden mixing: rms(total) = 0.33690E-03 rms(broyden)= 0.33468E-03 rms(prec ) = 0.37801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7209 8.4972 5.5079 3.0650 2.5488 2.1671 1.5447 1.5447 1.0820 1.0820 0.6309 0.6309 1.0592 1.0592 0.9622 0.9622 1.1620 1.1620 0.9404 0.9404 0.8651 0.8651 0.6505 0.6505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.75034977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48773150 PAW double counting = 19004.47417482 -18860.02565054 entropy T*S EENTRO = 0.03697868 eigenvalues EBANDS = -2132.88714456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82087769 eV energy without entropy = -382.85785636 energy(sigma->0) = -382.83320391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3458889E-04 (-0.1827310E-06) number of electron 183.9999907 magnetization augmentation part 6.1484563 magnetization Broyden mixing: rms(total) = 0.16380E-03 rms(broyden)= 0.16368E-03 rms(prec ) = 0.18986E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7305 8.5884 5.8372 3.2389 2.4080 2.1605 1.5233 1.5233 0.6309 0.6309 1.0723 1.0723 1.3282 1.3282 1.1231 1.1231 0.9892 0.9892 1.0045 1.0045 0.9708 0.8421 0.8421 0.6507 0.6507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.76129043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48782158 PAW double counting = 19004.52899126 -18860.08045418 entropy T*S EENTRO = 0.03699310 eigenvalues EBANDS = -2132.87635580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82091228 eV energy without entropy = -382.85790537 energy(sigma->0) = -382.83324331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3253952E-04 (-0.9824654E-07) number of electron 183.9999907 magnetization augmentation part 6.1484515 magnetization Broyden mixing: rms(total) = 0.12111E-03 rms(broyden)= 0.12094E-03 rms(prec ) = 0.13740E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7639 8.6576 6.0967 3.5372 2.4411 2.4411 1.7893 1.5041 1.5041 1.0945 1.0945 0.6309 0.6309 1.3210 1.3210 1.0305 1.0305 1.0574 1.0574 0.9685 0.9685 0.9276 0.8460 0.8460 0.6506 0.6506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.76962706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48791823 PAW double counting = 19004.62622873 -18860.17769304 entropy T*S EENTRO = 0.03700103 eigenvalues EBANDS = -2132.86815491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82094482 eV energy without entropy = -382.85794585 energy(sigma->0) = -382.83327849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2940927E-04 (-0.1029344E-06) number of electron 183.9999907 magnetization augmentation part 6.1484651 magnetization Broyden mixing: rms(total) = 0.12213E-03 rms(broyden)= 0.12178E-03 rms(prec ) = 0.13724E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8124 8.8518 6.4080 4.0561 2.5557 2.5557 2.3554 1.4196 1.4196 0.6309 0.6309 1.0922 1.0922 1.3273 1.3159 1.3159 1.1645 1.1645 1.0057 1.0057 0.9641 0.9641 0.6507 0.6507 0.8520 0.8520 0.8209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.77579376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48784506 PAW double counting = 19004.64443057 -18860.19586202 entropy T*S EENTRO = 0.03701763 eigenvalues EBANDS = -2132.86199391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82097422 eV energy without entropy = -382.85799186 energy(sigma->0) = -382.83331344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1326921E-04 (-0.6730642E-07) number of electron 183.9999907 magnetization augmentation part 6.1484739 magnetization Broyden mixing: rms(total) = 0.12531E-03 rms(broyden)= 0.12529E-03 rms(prec ) = 0.13665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7957 8.8795 6.6085 4.2771 2.6444 2.4691 2.4691 1.4737 1.4737 1.3358 1.3358 1.0957 1.0957 0.6309 0.6309 1.2852 1.1160 1.1160 1.0033 1.0033 0.9661 0.9661 0.6507 0.6507 0.8520 0.8520 0.8018 0.8018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.77688579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48773618 PAW double counting = 19004.64294803 -18860.19436055 entropy T*S EENTRO = 0.03701779 eigenvalues EBANDS = -2132.86082534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82098749 eV energy without entropy = -382.85800528 energy(sigma->0) = -382.83332676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2465002E-05 (-0.2307062E-07) number of electron 183.9999907 magnetization augmentation part 6.1484739 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14781.60167660 -Hartree energ DENC = -21138.77792489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48778006 PAW double counting = 19004.64235633 -18860.19377161 entropy T*S EENTRO = 0.03700948 eigenvalues EBANDS = -2132.85982153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.82098996 eV energy without entropy = -382.85799944 energy(sigma->0) = -382.83332645 -------------------------------------------------------------------------------------------------------- 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 -57.4989 2 -57.4080 3 -57.9424 4 -57.7435 5 -57.4398 6 -58.0209 7 -93.0032 8 -93.4543 9 -92.9652 10 -92.8070 11 -92.7185 12 -93.2241 13 -93.6253 14 -93.1665 15 -92.7299 16 -92.9639 17 -79.3790 18 -79.6833 19 -80.4020 20 -80.2037 21 -79.6309 22 -79.9226 23 -80.4678 24 -80.2919 25 -71.8443 26 -72.1513 27 -72.2272 28 -71.9832 29 -72.4816 30 -72.1052 31 -41.6795 32 -41.5684 33 -43.4509 34 -41.2016 35 -41.1672 36 -41.2668 37 -41.7380 38 -41.7792 39 -41.7051 40 -44.7361 41 -44.6780 42 -39.6372 43 -39.8417 44 -39.7466 45 -39.7771 46 -39.6398 47 -39.7940 48 -42.8518 49 -42.8825 50 -42.6553 51 -43.1463 52 -41.8638 53 -41.7598 54 -43.6954 55 -41.4184 56 -41.1198 57 -41.3764 58 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-5.6380 2.00024 89 -5.5956 2.00073 90 -5.3488 2.05455 91 -5.2369 2.03794 92 -5.1835 1.90653 93 -0.8402 -0.00000 94 -0.7422 -0.00000 95 -0.4191 -0.00000 96 -0.2877 -0.00000 97 -0.2047 -0.00000 98 -0.1308 -0.00000 99 -0.0740 -0.00000 100 -0.0205 -0.00000 101 0.1594 -0.00000 102 0.1978 -0.00000 103 0.2429 -0.00000 104 0.3315 0.00000 105 0.3729 0.00000 106 0.4070 0.00000 107 0.4964 0.00000 108 0.5157 0.00000 109 0.5472 0.00000 110 0.5900 0.00000 111 0.5993 0.00000 112 0.6785 0.00000 113 0.6963 0.00000 114 0.7063 0.00000 115 0.7530 0.00000 116 0.7956 0.00000 117 0.8101 0.00000 118 0.8197 0.00000 119 0.8544 0.00000 120 0.8826 0.00000 121 0.8993 0.00000 122 0.9158 0.00000 123 0.9740 0.00000 124 1.0147 0.00000 125 1.0442 0.00000 126 1.0855 0.00000 127 1.0907 0.00000 128 1.1058 0.00000 129 1.1436 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 10.175 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.531 17.991 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.311 0.002 -0.003 8.436 -0.003 0.005 0.003 0.004 0.002 -4.309 0.001 -0.003 8.432 -0.002 -0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.424 -0.004 -0.005 8.436 -0.003 0.005 -18.641 0.005 -0.010 -0.010 -0.013 -0.003 8.432 -0.002 0.005 -18.633 0.003 0.003 0.004 0.005 -0.002 8.424 -0.010 0.003 -18.618 total augmentation occupancy for first ion, spin component: 1 7.343 -3.125 0.093 0.193 -0.018 0.014 0.030 -0.003 -3.125 1.358 -0.071 -0.153 0.024 -0.008 -0.017 0.002 0.093 -0.071 1.593 -0.002 -0.008 0.138 -0.003 0.005 0.193 -0.153 -0.002 1.593 0.005 -0.003 0.133 -0.001 -0.018 0.024 -0.008 0.005 1.623 0.005 -0.002 0.126 0.014 -0.008 0.138 -0.003 0.005 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.133 -0.002 -0.001 0.011 -0.000 -0.003 0.002 0.005 -0.001 0.126 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 4729.35863 4335.65414 5716.57634 579.05311 -498.51824 1199.98160 Hartree 6705.91266 6447.00158 7985.86698 527.23968 -428.10678 1174.34145 E(xc) -723.91999 -724.39635 -724.34842 0.11567 -0.33732 -0.22995 Local -13416.35609-12770.71460-15681.14105 -1108.32030 906.15677 -2379.60344 n-local -65.42651 -61.71083 -64.79205 -1.36270 1.33469 -0.56956 augment 10.79150 10.27221 9.99763 -0.13023 1.39261 -0.06705 Kinetic 2741.78530 2740.77640 2732.67794 3.40451 18.08495 7.22219 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.0917407 -10.3547003 -12.3998846 -0.0002632 0.0066862 1.0752385 in kB -0.9064302 -1.8433407 -2.2074238 -0.0000469 0.0011903 0.1914136 external PRESSURE = -1.6523982 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 ----------------------------------------------------------------------------------------------- 0.107E+03 -.314E+02 -.105E+03 -.106E+03 0.302E+02 0.102E+03 -.111E+01 0.131E+01 0.322E+01 0.367E-05 -.107E-04 0.400E-04 0.614E+02 0.186E+03 0.253E+02 -.610E+02 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-.271E+02 -.579E+02 -.565E+02 0.283E+02 0.657E+02 0.585E+02 -.112E+01 -.722E+01 -.180E+01 -.711E-05 -.396E-04 -.129E-04 -.780E+02 0.579E+02 -.455E+02 0.845E+02 -.626E+02 0.472E+02 -.601E+01 0.429E+01 -.157E+01 -.321E-04 0.267E-04 -.203E-04 -.698E+02 0.124E+02 0.657E+02 0.747E+02 -.110E+02 -.704E+02 -.501E+01 -.145E+01 0.479E+01 0.352E-04 0.338E-04 -.213E-04 -.341E+02 0.850E+02 -.304E+02 0.359E+02 -.904E+02 0.344E+02 -.182E+01 0.554E+01 -.404E+01 0.558E-05 -.109E-04 0.368E-04 ----------------------------------------------------------------------------------------------- 0.324E+02 -.502E+02 -.302E+02 -.291E-12 -.711E-13 0.995E-13 -.324E+02 0.502E+02 0.302E+02 0.428E-03 -.556E-03 -.442E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.53699 10.52420 4.95148 -0.215574 0.032182 -0.030349 8.11180 7.91181 4.25364 -0.055672 -0.057514 -0.028356 4.20115 9.09977 3.47625 -0.037365 0.008481 -0.012533 19.57541 12.86072 7.23235 -0.326585 -0.029479 0.055301 16.83254 11.63314 7.73774 -0.126463 -0.881294 -0.332384 17.78631 15.50897 7.20041 0.030231 0.014059 -0.008790 8.13089 9.77384 4.32552 -0.008264 -0.017960 0.042101 5.13813 10.69818 3.74958 -0.010132 -0.010946 -0.011519 10.80953 10.75894 5.45555 -0.075050 -0.118057 -0.052941 13.31623 9.39741 5.17848 0.006943 0.184429 0.305166 11.29536 8.39745 7.33970 -0.047251 0.125858 -0.082676 18.35385 11.54714 6.66750 -0.391988 0.205056 -0.119479 19.27808 14.56652 6.53011 -0.119698 0.031328 0.010390 19.04099 8.44252 6.46589 -0.062612 -0.387086 -0.490031 17.04018 6.45109 5.41266 -0.086276 -0.302759 -0.651691 16.89643 7.34858 8.33944 -0.020975 -0.238600 -0.516301 8.52115 10.37493 2.83627 0.021476 0.010184 0.028004 9.25433 10.26380 5.43049 -0.273688 -0.036702 0.065114 5.87413 11.24889 2.34789 -0.022471 -0.029128 0.041374 4.06553 11.89633 4.18653 0.034543 0.044152 -0.063655 17.84026 11.74410 5.09390 0.261094 0.001107 0.108469 18.91556 10.01922 6.87514 0.119994 0.159250 0.082208 19.13432 14.31014 4.88381 0.058991 -0.019158 -0.045399 20.63467 15.50576 6.73489 0.079666 0.162662 0.020678 11.79073 9.42577 6.00413 0.044255 -0.142237 -0.057890 10.45819 9.18259 8.62324 -0.106578 0.078594 -0.002916 13.56156 11.09631 4.90729 1.771086 -0.138083 -0.532856 17.62679 7.44279 6.71175 0.146116 0.483441 0.999262 17.96497 7.72053 9.63612 -0.557142 -0.177923 -0.328302 18.06761 5.18595 4.82330 0.079480 0.037117 0.012065 6.20419 9.96010 5.83822 -0.037013 -0.009433 0.015097 6.79656 11.53789 5.30469 -0.002028 -0.008532 -0.009218 7.78447 10.84265 2.39352 -0.044149 0.018319 -0.034539 7.95123 7.44832 5.23754 -0.003168 0.017660 0.026180 9.06124 7.52768 3.85187 0.022033 0.028466 0.000655 7.31110 7.57313 3.57803 -0.003147 -0.045208 -0.002911 3.40403 9.23028 2.72797 -0.006613 -0.028295 0.001013 3.73317 8.76083 4.41500 -0.008001 -0.010173 -0.024037 4.86078 8.29008 3.12819 0.004817 0.040087 0.000578 5.31205 11.68908 1.69224 -0.027550 0.025841 -0.035891 3.22470 11.61938 4.57586 -0.105251 -0.010289 0.040888 11.28064 11.16996 4.10576 -0.303891 -0.014439 0.009301 10.90094 11.92187 6.39876 -0.004646 -0.044126 -0.020668 14.32746 8.76286 6.06467 0.149649 -0.160972 0.107854 13.40269 8.68646 3.85874 -0.161599 0.076570 0.072873 10.35654 7.37393 6.81785 -0.094605 -0.130963 -0.005954 12.50797 7.76128 7.92205 0.093663 0.011193 -0.065932 9.50605 9.50854 8.47254 -0.025696 -0.037343 -0.020653 10.92915 9.79229 9.28651 0.101959 -0.020309 -0.020190 14.54420 11.36493 4.70566 -0.629562 0.072826 -0.017786 13.17078 11.73313 5.58793 0.083510 0.269221 0.362773 19.37622 12.88516 8.31787 0.140738 0.135942 0.075600 20.64331 12.62687 7.11813 0.006768 -0.103114 -0.190592 18.25705 12.48059 4.60167 -0.014529 -0.003577 0.117205 17.00589 11.76019 8.81081 0.033418 0.043359 0.097303 16.38458 10.62056 7.57518 -0.118694 0.514965 0.242550 16.12473 12.37482 7.37004 -0.235692 0.244560 0.040763 17.74833 16.52110 6.76252 0.075828 -0.046433 -0.029318 17.83754 15.63941 8.29220 0.047972 -0.037034 0.048705 16.81423 15.04157 6.98109 0.101511 -0.138733 -0.042237 19.29878 15.05718 4.28632 -0.009960 0.006007 0.045722 20.63467 16.13055 7.47687 0.021179 0.011390 -0.046796 19.32962 8.33036 4.99393 0.052612 -0.002960 0.144899 20.19586 7.98248 7.26859 0.124126 -0.194969 0.085336 15.78375 5.79583 5.89394 0.073591 0.096737 0.054176 16.78743 7.30192 4.20235 0.012859 -0.060288 0.154365 15.77432 8.31924 8.46858 0.002933 0.048439 -0.010143 16.37555 5.94873 8.49485 0.116060 0.146525 0.010158 18.12480 8.68428 9.86628 0.123187 0.557738 0.206513 18.76975 7.15652 9.83502 0.522138 -0.344387 0.134095 18.80090 5.39877 4.14469 -0.138633 -0.016031 0.142380 18.33939 4.39791 5.41155 -0.046215 0.110787 -0.062180 ----------------------------------------------------------------------------------- total drift: -0.022966 -0.015308 0.020560 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.8209899587 eV energy without entropy= -382.8579994380 energy(sigma->0) = -382.83332645 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.501 0.013 2.186 2 0.672 1.507 0.017 2.196 3 0.672 1.503 0.017 2.192 4 0.672 1.492 0.013 2.177 5 0.673 1.509 0.017 2.199 6 0.671 1.498 0.017 2.187 7 0.670 0.969 0.338 1.977 8 0.673 0.962 0.320 1.955 9 0.681 0.976 0.279 1.935 10 0.683 0.985 0.237 1.905 11 0.678 0.983 0.237 1.898 12 0.666 0.961 0.335 1.962 13 0.671 0.955 0.317 1.943 14 0.673 0.964 0.277 1.914 15 0.677 0.979 0.239 1.896 16 0.679 0.971 0.228 1.878 17 1.244 2.951 0.010 4.205 18 1.239 2.977 0.006 4.221 19 1.242 2.953 0.010 4.204 20 1.245 2.945 0.011 4.201 21 1.243 2.944 0.010 4.198 22 1.234 2.985 0.005 4.223 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.011 4.201 25 0.971 2.205 0.006 3.183 26 0.963 2.237 0.014 3.214 27 0.972 2.219 0.015 3.205 28 0.974 2.187 0.006 3.167 29 0.963 2.252 0.014 3.230 30 0.962 2.230 0.014 3.206 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.153 0.001 0.000 0.153 45 0.150 0.001 0.000 0.151 46 0.153 0.001 0.000 0.154 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 0.156 0.004 0.000 0.159 51 0.163 0.004 0.000 0.168 52 0.160 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.155 55 0.163 0.002 0.000 0.165 56 0.158 0.002 0.000 0.160 57 0.164 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.162 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 0.151 0.001 0.000 0.152 64 0.154 0.001 0.000 0.155 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.150 0.001 0.000 0.151 69 0.164 0.004 0.000 0.169 70 0.165 0.004 0.000 0.169 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.81 3.05 91.98 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 691.155 User time (sec): 620.845 System time (sec): 70.310 Elapsed time (sec): 692.757 Maximum memory used (kb): 1303072. Average memory used (kb): N/A Minor page faults: 375106 Major page faults: 0 Voluntary context switches: 12774