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 2024.09.28 23:17:51 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 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.639 0.482- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.547 0.582 0.485- 55 1.08 56 1.10 57 1.12 12 1.85 6 0.592 0.777 0.482- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.363 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.474 0.365- 45 1.48 44 1.51 27 1.71 25 1.73 11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.88 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.285 0.523 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.66 22 0.622 0.501 0.458- 12 1.64 14 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.767 0.453- 62 0.97 13 1.67 25 0.398 0.476 0.407- 10 1.73 9 1.75 11 1.76 26 0.349 0.459 0.575- 49 1.02 48 1.02 11 1.72 27 0.473 0.553 0.370- 51 1.03 50 1.03 10 1.71 28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76 29 0.598 0.386 0.642- 70 1.02 69 1.02 16 1.73 30 0.603 0.259 0.323- 71 1.02 72 1.02 15 1.72 31 0.206 0.498 0.389- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.237- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.294- 3 1.10 39 0.162 0.415 0.208- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.51 45 0.455 0.457 0.269- 10 1.48 46 0.346 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.569 0.326- 27 1.03 51 0.479 0.576 0.430- 27 1.03 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.613 0.626 0.302- 21 0.98 55 0.546 0.572 0.556- 5 1.08 56 0.525 0.545 0.453- 5 1.10 57 0.531 0.632 0.472- 5 1.12 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.555- 6 1.10 60 0.560 0.752 0.466- 6 1.10 61 0.643 0.753 0.289- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.334- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.278- 30 1.02 72 0.613 0.221 0.364- 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) 0.218047040 0.526326690 0.330874880 0.270032780 0.396168980 0.281993880 0.139836070 0.455112640 0.232124950 0.642175800 0.639468130 0.481739290 0.546709180 0.581906360 0.484822610 0.592192400 0.776599540 0.481689840 0.272018500 0.489360470 0.289082380 0.171369930 0.534845670 0.249882120 0.363472670 0.538478070 0.365086810 0.452083580 0.473865180 0.365245630 0.377732400 0.421540940 0.489744260 0.602772920 0.575728870 0.434393530 0.639793470 0.726137760 0.437021500 0.632878730 0.422910380 0.430217830 0.568187970 0.321315890 0.359806860 0.562742640 0.367503990 0.554232080 0.284612680 0.522507690 0.191253740 0.311976670 0.509660620 0.359996390 0.195867200 0.560674880 0.155583520 0.136021940 0.595945090 0.276769280 0.600218240 0.583906960 0.324205940 0.622310810 0.501021700 0.458187990 0.635425130 0.715359520 0.326479570 0.687363560 0.767487220 0.452633080 0.398281760 0.475628750 0.406681610 0.348716570 0.459205510 0.574895550 0.472967500 0.553493840 0.369982320 0.587661430 0.370983160 0.448794900 0.598276150 0.386330090 0.641936770 0.603031390 0.258986020 0.322596290 0.206462190 0.497718730 0.389347990 0.225901110 0.577147740 0.355051270 0.259066900 0.542544390 0.160521390 0.264885320 0.373201020 0.347869520 0.301763930 0.377151880 0.255233780 0.243267370 0.379053950 0.237317540 0.113318990 0.461280850 0.182068130 0.124303020 0.437347300 0.294302630 0.162250080 0.415304250 0.208496950 0.177390140 0.583737770 0.112373730 0.107651870 0.583612650 0.302845250 0.379848990 0.558521430 0.275206310 0.362332680 0.597386360 0.426143420 0.476695630 0.421828750 0.418451500 0.454794650 0.456704630 0.269091020 0.346346310 0.372261290 0.449244280 0.417303820 0.387181930 0.528792500 0.317100110 0.475718350 0.563986120 0.364700390 0.489607720 0.618901150 0.497396250 0.568801180 0.326043680 0.479183560 0.576228250 0.430273640 0.637981620 0.641023920 0.554880010 0.676203580 0.620715680 0.469371730 0.612675430 0.626341740 0.302423980 0.545906460 0.571985800 0.555538050 0.525272710 0.544564550 0.452749660 0.531248970 0.631796230 0.472247810 0.591431850 0.827015180 0.452302050 0.594243280 0.782110130 0.554628840 0.560112390 0.752430570 0.466486400 0.643489930 0.752779360 0.288542580 0.687732760 0.802540200 0.497248790 0.644494710 0.417994570 0.333558450 0.672136830 0.402680420 0.485110000 0.526289450 0.289650270 0.392791400 0.559885980 0.364529500 0.280321110 0.525809570 0.416918630 0.561278350 0.545748450 0.298125530 0.566697330 0.604730780 0.434936240 0.656878650 0.625212750 0.357150670 0.655022500 0.627698940 0.270005920 0.278396510 0.612630980 0.221206850 0.363816750 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) 0.21804704 0.52632669 0.33087488 0.27003278 0.39616898 0.28199388 0.13983607 0.45511264 0.23212495 0.64217580 0.63946813 0.48173929 0.54670918 0.58190636 0.48482261 0.59219240 0.77659954 0.48168984 0.27201850 0.48936047 0.28908238 0.17136993 0.53484567 0.24988212 0.36347267 0.53847807 0.36508681 0.45208358 0.47386518 0.36524563 0.37773240 0.42154094 0.48974426 0.60277292 0.57572887 0.43439353 0.63979347 0.72613776 0.43702150 0.63287873 0.42291038 0.43021783 0.56818797 0.32131589 0.35980686 0.56274264 0.36750399 0.55423208 0.28461268 0.52250769 0.19125374 0.31197667 0.50966062 0.35999639 0.19586720 0.56067488 0.15558352 0.13602194 0.59594509 0.27676928 0.60021824 0.58390696 0.32420594 0.62231081 0.50102170 0.45818799 0.63542513 0.71535952 0.32647957 0.68736356 0.76748722 0.45263308 0.39828176 0.47562875 0.40668161 0.34871657 0.45920551 0.57489555 0.47296750 0.55349384 0.36998232 0.58766143 0.37098316 0.44879490 0.59827615 0.38633009 0.64193677 0.60303139 0.25898602 0.32259629 0.20646219 0.49771873 0.38934799 0.22590111 0.57714774 0.35505127 0.25906690 0.54254439 0.16052139 0.26488532 0.37320102 0.34786952 0.30176393 0.37715188 0.25523378 0.24326737 0.37905395 0.23731754 0.11331899 0.46128085 0.18206813 0.12430302 0.43734730 0.29430263 0.16225008 0.41530425 0.20849695 0.17739014 0.58373777 0.11237373 0.10765187 0.58361265 0.30284525 0.37984899 0.55852143 0.27520631 0.36233268 0.59738636 0.42614342 0.47669563 0.42182875 0.41845150 0.45479465 0.45670463 0.26909102 0.34634631 0.37226129 0.44924428 0.41730382 0.38718193 0.52879250 0.31710011 0.47571835 0.56398612 0.36470039 0.48960772 0.61890115 0.49739625 0.56880118 0.32604368 0.47918356 0.57622825 0.43027364 0.63798162 0.64102392 0.55488001 0.67620358 0.62071568 0.46937173 0.61267543 0.62634174 0.30242398 0.54590646 0.57198580 0.55553805 0.52527271 0.54456455 0.45274966 0.53124897 0.63179623 0.47224781 0.59143185 0.82701518 0.45230205 0.59424328 0.78211013 0.55462884 0.56011239 0.75243057 0.46648640 0.64348993 0.75277936 0.28854258 0.68773276 0.80254020 0.49724879 0.64449471 0.41799457 0.33355845 0.67213683 0.40268042 0.48511000 0.52628945 0.28965027 0.39279140 0.55988598 0.36452950 0.28032111 0.52580957 0.41691863 0.56127835 0.54574845 0.29812553 0.56669733 0.60473078 0.43493624 0.65687865 0.62521275 0.35715067 0.65502250 0.62769894 0.27000592 0.27839651 0.61263098 0.22120685 0.36381675 position of ions in cartesian coordinates (Angst): 6.54141120 10.52653380 4.96312320 8.10098340 7.92337960 4.22990820 4.19508210 9.10225280 3.48187425 19.26527400 12.78936260 7.22608935 16.40127540 11.63812720 7.27233915 17.76577200 15.53199080 7.22534760 8.16055500 9.78720940 4.33623570 5.14109790 10.69691340 3.74823180 10.90418010 10.76956140 5.47630215 13.56250740 9.47730360 5.47868445 11.33197200 8.43081880 7.34616390 18.08318760 11.51457740 6.51590295 19.19380410 14.52275520 6.55532250 18.98636190 8.45820760 6.45326745 17.04563910 6.42631780 5.39710290 16.88227920 7.35007980 8.31348120 8.53838040 10.45015380 2.86880610 9.35930010 10.19321240 5.39994585 5.87601600 11.21349760 2.33375280 4.08065820 11.91890180 4.15153920 18.00654720 11.67813920 4.86308910 18.66932430 10.02043400 6.87281985 19.06275390 14.30719040 4.89719355 20.62090680 15.34974440 6.78949620 11.94845280 9.51257500 6.10022415 10.46149710 9.18411020 8.62343325 14.18902500 11.06987680 5.54973480 17.62984290 7.41966320 6.73192350 17.94828450 7.72660180 9.62905155 18.09094170 5.17972040 4.83894435 6.19386570 9.95437460 5.84021985 6.77703330 11.54295480 5.32576905 7.77200700 10.85088780 2.40782085 7.94655960 7.46402040 5.21804280 9.05291790 7.54303760 3.82850670 7.29802110 7.58107900 3.55976310 3.39956970 9.22561700 2.73102195 3.72909060 8.74694600 4.41453945 4.86750240 8.30608500 3.12745425 5.32170420 11.67475540 1.68560595 3.22955610 11.67225300 4.54267875 11.39546970 11.17042860 4.12809465 10.86998040 11.94772720 6.39215130 14.30086890 8.43657500 6.27677250 13.64383950 9.13409260 4.03636530 10.39038930 7.44522580 6.73866420 12.51911460 7.74363860 7.93188750 9.51300330 9.51436700 8.45979180 10.94101170 9.79215440 9.28351725 14.92188750 11.37602360 4.89065520 14.37550680 11.52456500 6.45410460 19.13944860 12.82047840 8.32320015 20.28610740 12.41431360 7.04057595 18.38026290 12.52683480 4.53635970 16.37719380 11.43971600 8.33307075 15.75818130 10.89129100 6.79124490 15.93746910 12.63592460 7.08371715 17.74295550 16.54030360 6.78453075 17.82729840 15.64220260 8.31943260 16.80337170 15.04861140 6.99729600 19.30469790 15.05558720 4.32813870 20.63198280 16.05080400 7.45873185 19.33484130 8.35989140 5.00337675 20.16410490 8.05360840 7.27665000 15.78868350 5.79300540 5.89187100 16.79657940 7.29059000 4.20481665 15.77428710 8.33837260 8.41917525 16.37245350 5.96251060 8.50045995 18.14192340 8.69872480 9.85317975 18.75638250 7.14301340 9.82533750 18.83096820 5.40011840 4.17594765 18.37892940 4.42413700 5.45725125 -------------------------------------------------------------------------------------------------------- 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 563033. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8001. 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 2400 Maximum index for augmentation-charges 1420 (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) : 0.1451777E+04 (-0.4423789E+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 = 15098.34437449 -Hartree energ DENC = -20613.60449004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48152409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03946468 eigenvalues EBANDS = -1103.25501172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.77688433 eV energy without entropy = 1451.81634900 energy(sigma->0) = 1451.79003922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222376E+04 (-0.1146904E+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 = 15098.34437449 -Hartree energ DENC = -20613.60449004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48152409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05738311 eigenvalues EBANDS = -2325.72760932 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.40113451 eV energy without entropy = 229.34375141 energy(sigma->0) = 229.38200681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5900637E+03 (-0.5867044E+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 = 15098.34437449 -Hartree energ DENC = -20613.60449004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48152409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04162753 eigenvalues EBANDS = -2915.77557470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.66258644 eV energy without entropy = -360.70421397 energy(sigma->0) = -360.67646229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7199028E+02 (-0.7170930E+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 = 15098.34437449 -Hartree energ DENC = -20613.60449004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48152409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04020717 eigenvalues EBANDS = -2987.76443773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.65286983 eV energy without entropy = -432.69307700 energy(sigma->0) = -432.66627222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1627934E+01 (-0.1625168E+01) number of electron 183.9999943 magnetization augmentation part 8.2777671 magnetization Broyden mixing: rms(total) = 0.42612E+01 rms(broyden)= 0.42588E+01 rms(prec ) = 0.44205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -20613.60449004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48152409 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04047453 eigenvalues EBANDS = -2989.39263898 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.28080373 eV energy without entropy = -434.32127826 energy(sigma->0) = -434.29429524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4571845E+02 (-0.1467539E+02) number of electron 183.9999947 magnetization augmentation part 6.3874346 magnetization Broyden mixing: rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01 rms(prec ) = 0.21176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1536 1.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21041.11722789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.66052931 PAW double counting = 10135.75891324 -9990.26321436 entropy T*S EENTRO = 0.05293573 eigenvalues EBANDS = -2536.24036716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.56235104 eV energy without entropy = -388.61528677 energy(sigma->0) = -388.57999628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3461204E+01 (-0.1324966E+01) number of electron 183.9999947 magnetization augmentation part 6.0998301 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 1.2889 1.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21184.67667356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.82413854 PAW double counting = 15053.40769151 -14908.64167078 entropy T*S EENTRO = 0.03922763 eigenvalues EBANDS = -2396.63994033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.10114690 eV energy without entropy = -385.14037453 energy(sigma->0) = -385.11422278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1427401E+01 (-0.2381519E+00) number of electron 183.9999946 magnetization augmentation part 6.1929228 magnetization Broyden mixing: rms(total) = 0.43498E+00 rms(broyden)= 0.43490E+00 rms(prec ) = 0.45445E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 2.2373 1.0702 1.0702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21258.85023838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.80262696 PAW double counting = 17300.07321261 -17155.52359147 entropy T*S EENTRO = 0.03884668 eigenvalues EBANDS = -2324.80068240 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67374591 eV energy without entropy = -383.71259259 energy(sigma->0) = -383.68669480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5510833E+00 (-0.1174715E+00) number of electron 183.9999946 magnetization augmentation part 6.1682294 magnetization Broyden mixing: rms(total) = 0.12082E+00 rms(broyden)= 0.12071E+00 rms(prec ) = 0.13972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3348 2.2932 1.1175 0.9642 0.9642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21340.27117267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.81114495 PAW double counting = 18939.86877430 -18795.61633720 entropy T*S EENTRO = 0.03388025 eigenvalues EBANDS = -2246.53503229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12266256 eV energy without entropy = -383.15654282 energy(sigma->0) = -383.13395598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6961292E-01 (-0.2049394E-01) number of electron 183.9999946 magnetization augmentation part 6.1567037 magnetization Broyden mixing: rms(total) = 0.86604E-01 rms(broyden)= 0.86520E-01 rms(prec ) = 0.10295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2523 2.2846 1.2253 0.9086 0.9215 0.9215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21361.31443645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.41556647 PAW double counting = 19055.45788429 -18911.18290949 entropy T*S EENTRO = 0.04381186 eigenvalues EBANDS = -2226.05904641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05304964 eV energy without entropy = -383.09686150 energy(sigma->0) = -383.06765360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2457798E-01 (-0.6310196E-02) number of electron 183.9999946 magnetization augmentation part 6.1522602 magnetization Broyden mixing: rms(total) = 0.87583E-01 rms(broyden)= 0.87422E-01 rms(prec ) = 0.10338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1946 2.2282 1.4218 1.1100 1.1100 0.9026 0.3948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21372.59175308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63147760 PAW double counting = 19061.02731256 -18916.71400479 entropy T*S EENTRO = 0.04879281 eigenvalues EBANDS = -2215.01637685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02847166 eV energy without entropy = -383.07726448 energy(sigma->0) = -383.04473593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2362553E-01 (-0.9573301E-02) number of electron 183.9999946 magnetization augmentation part 6.1553278 magnetization Broyden mixing: rms(total) = 0.53221E-01 rms(broyden)= 0.52987E-01 rms(prec ) = 0.68345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2131 2.0993 1.9236 1.1821 1.1821 0.8917 0.8917 0.3211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21384.50598515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80992667 PAW double counting = 19045.09929370 -18900.74326865 entropy T*S EENTRO = 0.05385463 eigenvalues EBANDS = -2203.30474742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00484613 eV energy without entropy = -383.05870076 energy(sigma->0) = -383.02279768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9860236E-02 (-0.2552866E-02) number of electron 183.9999946 magnetization augmentation part 6.1516550 magnetization Broyden mixing: rms(total) = 0.88206E-01 rms(broyden)= 0.87970E-01 rms(prec ) = 0.99961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1432 2.1790 2.1790 1.0496 1.0496 1.0090 1.0090 0.3821 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21400.66537808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09924102 PAW double counting = 19045.90286021 -18901.51294251 entropy T*S EENTRO = 0.05039205 eigenvalues EBANDS = -2187.45523867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99498590 eV energy without entropy = -383.04537795 energy(sigma->0) = -383.01178325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8827317E-02 (-0.9857643E-02) number of electron 183.9999946 magnetization augmentation part 6.1510204 magnetization Broyden mixing: rms(total) = 0.30797E-01 rms(broyden)= 0.30342E-01 rms(prec ) = 0.42047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1929 2.4129 2.4129 1.1498 1.1498 1.0552 1.0552 0.8795 0.3601 0.2609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21406.44391221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18649286 PAW double counting = 19038.21737401 -18893.81776480 entropy T*S EENTRO = 0.05198096 eigenvalues EBANDS = -2181.76640949 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98615858 eV energy without entropy = -383.03813954 energy(sigma->0) = -383.00348557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3841430E-02 (-0.3107944E-02) number of electron 183.9999946 magnetization augmentation part 6.1484219 magnetization Broyden mixing: rms(total) = 0.40650E-01 rms(broyden)= 0.40556E-01 rms(prec ) = 0.47382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 2.7499 2.7499 1.0919 1.0919 1.0969 1.0969 0.8909 0.3808 0.3808 0.2708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21421.38593668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38594960 PAW double counting = 19017.06048503 -18872.63763125 entropy T*S EENTRO = 0.05259015 eigenvalues EBANDS = -2167.05153694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99000001 eV energy without entropy = -383.04259016 energy(sigma->0) = -383.00753006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2955780E-02 (-0.5735677E-03) number of electron 183.9999946 magnetization augmentation part 6.1475677 magnetization Broyden mixing: rms(total) = 0.15043E-01 rms(broyden)= 0.14971E-01 rms(prec ) = 0.21461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1979 3.1600 2.5020 1.0747 1.0747 1.1775 1.1775 0.9924 0.9924 0.3785 0.3785 0.2689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21429.26202834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48222189 PAW double counting = 19001.47532191 -18857.03475654 entropy T*S EENTRO = 0.05062834 eigenvalues EBANDS = -2159.28451158 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98704423 eV energy without entropy = -383.03767257 energy(sigma->0) = -383.00392034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8958301E-02 (-0.5795419E-03) number of electron 183.9999946 magnetization augmentation part 6.1471106 magnetization Broyden mixing: rms(total) = 0.21629E-01 rms(broyden)= 0.21560E-01 rms(prec ) = 0.25774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2531 3.7917 2.4473 1.7060 1.0259 1.0259 1.1397 1.1397 0.8565 0.8565 0.3902 0.3902 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21436.39571701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54679585 PAW double counting = 18998.71205289 -18854.26810923 entropy T*S EENTRO = 0.04951910 eigenvalues EBANDS = -2152.22662421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99600253 eV energy without entropy = -383.04552163 energy(sigma->0) = -383.01250890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9806888E-02 (-0.3722515E-03) number of electron 183.9999946 magnetization augmentation part 6.1470807 magnetization Broyden mixing: rms(total) = 0.98801E-02 rms(broyden)= 0.98109E-02 rms(prec ) = 0.12312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 4.8344 2.4698 2.0763 0.9939 0.9939 1.2781 1.1213 1.1213 0.9538 0.8402 0.3930 0.3930 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21445.32791320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60633510 PAW double counting = 18985.39118081 -18840.94134197 entropy T*S EENTRO = 0.05096844 eigenvalues EBANDS = -2143.37111868 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00580942 eV energy without entropy = -383.05677786 energy(sigma->0) = -383.02279890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9473358E-02 (-0.2220107E-03) number of electron 183.9999946 magnetization augmentation part 6.1469535 magnetization Broyden mixing: rms(total) = 0.57768E-02 rms(broyden)= 0.57448E-02 rms(prec ) = 0.71928E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 5.5937 2.5596 2.3703 1.2463 1.2463 1.0149 1.0149 1.0880 1.0112 0.8005 0.8005 0.3942 0.3942 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21450.82940734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62926798 PAW double counting = 18980.74349278 -18836.29104887 entropy T*S EENTRO = 0.05040169 eigenvalues EBANDS = -2137.90406908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01528278 eV energy without entropy = -383.06568447 energy(sigma->0) = -383.03208334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6960055E-02 (-0.8445465E-04) number of electron 183.9999946 magnetization augmentation part 6.1466994 magnetization Broyden mixing: rms(total) = 0.46733E-02 rms(broyden)= 0.46603E-02 rms(prec ) = 0.54916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 5.8040 2.5320 2.5320 1.2581 1.2581 1.1730 0.9840 0.9840 0.9523 0.9523 0.6557 0.6557 0.3944 0.3944 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21452.81208312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62956959 PAW double counting = 18982.61888365 -18838.16764568 entropy T*S EENTRO = 0.05080506 eigenvalues EBANDS = -2135.92785241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02224283 eV energy without entropy = -383.07304789 energy(sigma->0) = -383.03917785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3296908E-02 (-0.1395175E-04) number of electron 183.9999946 magnetization augmentation part 6.1466334 magnetization Broyden mixing: rms(total) = 0.36802E-02 rms(broyden)= 0.36790E-02 rms(prec ) = 0.43768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 6.4142 3.0108 2.4132 1.4830 1.4830 1.3685 1.0250 1.0250 1.0644 1.0644 0.8842 0.7180 0.7180 0.3943 0.3943 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21453.34257543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62672133 PAW double counting = 18986.86203279 -18842.41103807 entropy T*S EENTRO = 0.05078322 eigenvalues EBANDS = -2135.39754366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02553974 eV energy without entropy = -383.07632296 energy(sigma->0) = -383.04246748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5718883E-02 (-0.4509102E-04) number of electron 183.9999946 magnetization augmentation part 6.1468569 magnetization Broyden mixing: rms(total) = 0.19291E-02 rms(broyden)= 0.19257E-02 rms(prec ) = 0.23296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5378 7.1582 3.4915 2.2884 2.2884 1.2065 1.2065 1.0957 1.0957 0.9782 0.9782 0.8993 0.8993 0.7502 0.7502 0.3943 0.3943 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.12474127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61480651 PAW double counting = 18992.26904217 -18847.81749448 entropy T*S EENTRO = 0.05062359 eigenvalues EBANDS = -2134.60957523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03125862 eV energy without entropy = -383.08188221 energy(sigma->0) = -383.04813315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2358160E-02 (-0.1184121E-04) number of electron 183.9999946 magnetization augmentation part 6.1466709 magnetization Broyden mixing: rms(total) = 0.24007E-02 rms(broyden)= 0.23962E-02 rms(prec ) = 0.26484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 7.4590 3.8789 2.4015 2.4015 1.3068 1.3068 1.0439 1.0439 1.0840 1.0840 0.9672 0.9672 0.7869 0.7323 0.7323 0.3943 0.3943 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.49046076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61222664 PAW double counting = 18994.38683774 -18849.93528263 entropy T*S EENTRO = 0.05055811 eigenvalues EBANDS = -2134.24357595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03361678 eV energy without entropy = -383.08417489 energy(sigma->0) = -383.05046948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1247406E-02 (-0.8418325E-05) number of electron 183.9999946 magnetization augmentation part 6.1465422 magnetization Broyden mixing: rms(total) = 0.12130E-02 rms(broyden)= 0.12089E-02 rms(prec ) = 0.14317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 7.5474 3.9177 2.3922 2.3922 1.3215 1.3215 1.0659 1.0659 1.0737 1.0737 0.9933 0.9933 0.8174 0.8174 0.7253 0.7253 0.3943 0.3943 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.61430593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60950985 PAW double counting = 18993.63422657 -18849.18259687 entropy T*S EENTRO = 0.05069753 eigenvalues EBANDS = -2134.11847543 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03486419 eV energy without entropy = -383.08556172 energy(sigma->0) = -383.05176337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3940814E-03 (-0.1500572E-05) number of electron 183.9999946 magnetization augmentation part 6.1465043 magnetization Broyden mixing: rms(total) = 0.69792E-03 rms(broyden)= 0.69653E-03 rms(prec ) = 0.86911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5942 7.8837 4.2937 2.5442 2.5442 1.6826 1.0453 1.0453 1.3661 1.0454 1.0454 1.0165 1.0165 0.9517 0.9424 0.9424 0.7316 0.7316 0.3943 0.3943 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.66990295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60979279 PAW double counting = 18992.90059407 -18848.44898390 entropy T*S EENTRO = 0.05064609 eigenvalues EBANDS = -2134.06348445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03525827 eV energy without entropy = -383.08590436 energy(sigma->0) = -383.05214030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7564064E-03 (-0.3159005E-05) number of electron 183.9999946 magnetization augmentation part 6.1465278 magnetization Broyden mixing: rms(total) = 0.76861E-03 rms(broyden)= 0.76798E-03 rms(prec ) = 0.86896E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6129 8.0594 4.7734 2.5633 2.5633 1.7626 1.1000 1.1000 1.3398 1.3398 1.0723 1.0723 0.9586 0.9586 0.9125 0.9125 0.8478 0.7391 0.7391 0.2675 0.3943 0.3943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.73911758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60883524 PAW double counting = 18992.28894374 -18847.83732969 entropy T*S EENTRO = 0.05065635 eigenvalues EBANDS = -2133.99408282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03601468 eV energy without entropy = -383.08667103 energy(sigma->0) = -383.05290013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2446141E-03 (-0.6703407E-06) number of electron 183.9999946 magnetization augmentation part 6.1465297 magnetization Broyden mixing: rms(total) = 0.33533E-03 rms(broyden)= 0.33341E-03 rms(prec ) = 0.40811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6646 8.4003 5.2488 2.7310 2.5999 1.9142 1.9142 1.0839 1.0839 1.0390 1.0390 1.0912 1.0912 1.0772 1.0291 1.0291 0.8502 0.8502 0.7460 0.7460 0.3943 0.3943 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.76608692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60875582 PAW double counting = 18992.38985144 -18847.93836072 entropy T*S EENTRO = 0.05060528 eigenvalues EBANDS = -2133.96710427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03625929 eV energy without entropy = -383.08686457 energy(sigma->0) = -383.05312772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1876632E-03 (-0.9330652E-06) number of electron 183.9999946 magnetization augmentation part 6.1465395 magnetization Broyden mixing: rms(total) = 0.43483E-03 rms(broyden)= 0.43357E-03 rms(prec ) = 0.48296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6661 8.4657 5.5851 3.1200 2.4725 2.1515 1.2111 1.2111 1.4123 1.0723 1.0723 1.0313 1.0313 1.1267 1.1267 1.1198 0.8660 0.8660 0.8380 0.7416 0.7416 0.2675 0.3943 0.3943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.78505203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60851210 PAW double counting = 18992.13277379 -18847.68121969 entropy T*S EENTRO = 0.05058753 eigenvalues EBANDS = -2133.94812875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03644695 eV energy without entropy = -383.08703449 energy(sigma->0) = -383.05330947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.5406705E-04 (-0.2156593E-06) number of electron 183.9999946 magnetization augmentation part 6.1465445 magnetization Broyden mixing: rms(total) = 0.18931E-03 rms(broyden)= 0.18872E-03 rms(prec ) = 0.22301E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6976 8.5692 5.8001 3.3703 2.4407 2.4407 1.5915 1.5915 1.0737 1.0737 1.2838 1.2838 1.0173 1.0173 1.1058 1.1058 0.2675 0.3943 0.3943 0.9369 0.8405 0.8405 0.7392 0.7392 0.8257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.79473420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60856475 PAW double counting = 18991.91403506 -18847.46245152 entropy T*S EENTRO = 0.05061297 eigenvalues EBANDS = -2133.93860817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03650102 eV energy without entropy = -383.08711399 energy(sigma->0) = -383.05337201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5720936E-04 (-0.4402452E-06) number of electron 183.9999946 magnetization augmentation part 6.1465310 magnetization Broyden mixing: rms(total) = 0.41017E-03 rms(broyden)= 0.40964E-03 rms(prec ) = 0.43262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6844 8.5671 6.0938 3.6335 2.5037 2.4029 1.5762 1.5762 1.1618 1.1618 1.0413 1.0413 1.1490 1.1490 0.2675 0.9747 0.9747 0.3943 0.3943 1.0722 0.8752 0.8752 0.7479 0.7479 0.8649 0.8649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.80837588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60870897 PAW double counting = 18991.88352530 -18847.43195980 entropy T*S EENTRO = 0.05063211 eigenvalues EBANDS = -2133.92516903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03655823 eV energy without entropy = -383.08719034 energy(sigma->0) = -383.05343560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1536335E-04 (-0.1037194E-06) number of electron 183.9999946 magnetization augmentation part 6.1465326 magnetization Broyden mixing: rms(total) = 0.20263E-03 rms(broyden)= 0.20224E-03 rms(prec ) = 0.21311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6867 8.6035 6.2484 3.7648 2.5104 2.5104 1.6507 1.6507 1.2171 1.2171 1.2260 1.2260 1.0017 1.0017 0.9484 0.9484 0.2675 0.3943 0.3943 1.0649 1.0142 1.0142 0.8475 0.8475 0.7364 0.7364 0.8127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.80886285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60860307 PAW double counting = 18992.02038635 -18847.56881611 entropy T*S EENTRO = 0.05061411 eigenvalues EBANDS = -2133.92457824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03657359 eV energy without entropy = -383.08718770 energy(sigma->0) = -383.05344496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1182019E-04 (-0.1822403E-06) number of electron 183.9999946 magnetization augmentation part 6.1465534 magnetization Broyden mixing: rms(total) = 0.15882E-03 rms(broyden)= 0.15847E-03 rms(prec ) = 0.17209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7098 8.6550 6.5356 4.1150 2.7296 2.5000 2.0485 1.5704 1.1243 1.1243 0.9781 0.9781 1.0530 1.0530 1.2053 1.2053 1.1129 1.1129 0.2675 0.3943 0.3943 1.0288 0.8712 0.8712 0.8764 0.8764 0.7414 0.7414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.81049543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60856362 PAW double counting = 18992.17815043 -18847.72659998 entropy T*S EENTRO = 0.05060857 eigenvalues EBANDS = -2133.92289271 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03658541 eV energy without entropy = -383.08719398 energy(sigma->0) = -383.05345494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1034507E-04 (-0.4279072E-07) number of electron 183.9999946 magnetization augmentation part 6.1465460 magnetization Broyden mixing: rms(total) = 0.75976E-04 rms(broyden)= 0.75718E-04 rms(prec ) = 0.81965E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7174 8.8536 6.7681 4.3626 2.7667 2.5726 2.1878 1.4571 1.4571 1.1211 1.1211 1.2816 1.2816 0.9808 0.9808 1.0196 1.0196 1.0315 1.0315 0.2675 0.3943 0.3943 0.8882 0.8882 0.8452 0.8452 0.7402 0.7402 0.7886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.81631401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60864391 PAW double counting = 18992.17476970 -18847.72325863 entropy T*S EENTRO = 0.05061493 eigenvalues EBANDS = -2133.91713175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03659576 eV energy without entropy = -383.08721069 energy(sigma->0) = -383.05346740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4035346E-05 (-0.1759182E-07) number of electron 183.9999946 magnetization augmentation part 6.1465460 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15098.34437449 -Hartree energ DENC = -21454.81768778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60861469 PAW double counting = 18992.15716791 -18847.70565364 entropy T*S EENTRO = 0.05061611 eigenvalues EBANDS = -2133.91573717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03659979 eV energy without entropy = -383.08721591 energy(sigma->0) = -383.05347183 -------------------------------------------------------------------------------------------------------- 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 -57.5756 2 -57.4139 3 -57.9568 4 -57.6458 5 -57.5418 6 -58.0336 7 -93.0603 8 -93.5130 9 -93.0459 10 -92.7591 11 -92.7429 12 -93.1945 13 -93.5869 14 -93.1248 15 -92.8023 16 -92.7637 17 -79.3562 18 -79.7090 19 -80.4213 20 -80.2395 21 -79.5646 22 -79.8104 23 -80.5106 24 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-64.71662 -0.48323 -0.24540 -2.42375 augment 10.86728 10.17855 10.09035 -0.31974 1.45057 0.01656 Kinetic 2747.30173 2743.21905 2725.18713 -6.04394 21.40932 5.56659 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.6063566 -10.6048287 -10.1685094 0.6182699 0.3550487 1.2756766 in kB -1.3540813 -1.8878685 -1.8101950 0.1100642 0.0632057 0.2270956 external PRESSURE = -1.6840483 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 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-.362E-12 -.256E-12 0.107E-12 -.388E+02 0.602E+02 0.312E+02 -.112E-02 0.573E-03 -.206E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54141 10.52653 4.96312 0.015773 0.004179 -0.010560 8.10098 7.92338 4.22991 0.014573 -0.000294 0.014328 4.19508 9.10225 3.48187 0.006168 -0.003342 -0.001414 19.26527 12.78936 7.22609 0.063736 0.062428 0.033853 16.40128 11.63813 7.27234 -0.090468 0.516956 -0.291209 17.76577 15.53199 7.22535 -0.005378 -0.013509 0.005129 8.16056 9.78721 4.33624 -0.023563 0.005288 -0.024887 5.14110 10.69691 3.74823 -0.002458 -0.004837 -0.010202 10.90418 10.76956 5.47630 0.005370 0.035582 -0.016368 13.56251 9.47730 5.47868 -0.017316 -0.384554 -0.077278 11.33197 8.43082 7.34616 0.075161 -0.070330 -0.067108 18.08319 11.51458 6.51590 0.340843 0.059816 -0.144152 19.19380 14.52276 6.55532 -0.031748 -0.023647 -0.033848 18.98636 8.45821 6.45327 0.060752 0.116432 0.093914 17.04564 6.42632 5.39710 -0.087730 0.216480 0.097323 16.88228 7.35008 8.31348 0.228268 0.058817 0.401882 8.53838 10.45015 2.86881 0.004487 -0.026776 0.013867 9.35930 10.19321 5.39995 0.006362 0.003621 0.008473 5.87602 11.21350 2.33375 0.015675 -0.003011 0.024475 4.08066 11.91890 4.15154 0.015233 0.001585 0.001756 18.00655 11.67814 4.86309 -0.062836 0.069296 0.153959 18.66932 10.02043 6.87282 0.052446 -0.136106 -0.024811 19.06275 14.30719 4.89719 0.007635 0.015866 0.003680 20.62091 15.34974 6.78950 0.023016 0.026975 0.007844 11.94845 9.51257 6.10022 -0.286161 -0.051352 0.111776 10.46150 9.18411 8.62343 -0.063116 0.051668 0.059106 14.18903 11.06988 5.54973 0.143339 0.762084 -0.217611 17.62984 7.41966 6.73192 -0.052628 -0.136806 -0.275212 17.94828 7.72660 9.62905 -0.244152 -0.069401 -0.225887 18.09094 5.17972 4.83894 0.123579 -0.131090 -0.052319 6.19387 9.95437 5.84022 -0.004635 -0.004389 0.005076 6.77703 11.54295 5.32577 0.003958 0.005151 -0.001877 7.77201 10.85089 2.40782 -0.009877 0.006606 -0.011418 7.94656 7.46402 5.21804 -0.000480 -0.003114 -0.006924 9.05292 7.54304 3.82851 -0.005371 -0.002486 0.004522 7.29802 7.58108 3.55976 -0.006002 0.001160 -0.003455 3.39957 9.22562 2.73102 0.000128 0.003241 -0.000505 3.72909 8.74695 4.41454 -0.001106 0.003292 0.000523 4.86750 8.30608 3.12745 -0.004314 0.002807 0.002766 5.32170 11.67476 1.68561 -0.020873 0.016262 -0.019277 3.22956 11.67225 4.54268 -0.018541 -0.012068 0.011700 11.39547 11.17043 4.12809 -0.007690 -0.002391 0.005838 10.86998 11.94773 6.39215 0.005893 -0.014069 -0.002600 14.30087 8.43658 6.27677 -0.039471 0.112462 -0.075946 13.64384 9.13409 4.03637 -0.023336 -0.110796 -0.145189 10.39039 7.44523 6.73866 0.009808 0.019117 0.003141 12.51911 7.74364 7.93189 -0.021035 0.016899 -0.014951 9.51300 9.51437 8.45979 0.003766 -0.006310 -0.002199 10.94101 9.79215 9.28352 -0.000367 -0.000404 0.002740 14.92189 11.37602 4.89066 -0.428912 -0.228457 0.173386 14.37551 11.52456 6.45410 -0.646129 -0.169864 -0.613805 19.13945 12.82048 8.32320 0.006988 -0.006269 -0.035755 20.28611 12.41431 7.04058 0.058526 0.010812 -0.004733 18.38026 12.52683 4.53636 -0.047019 -0.076765 0.042234 16.37719 11.43972 8.33307 0.152162 -0.020770 0.708200 15.75818 10.89129 6.79124 0.549501 -0.153393 0.243974 15.93747 12.63592 7.08372 0.263990 -0.331419 0.138231 17.74296 16.54030 6.78453 0.001379 0.006714 -0.003950 17.82730 15.64220 8.31943 -0.000921 0.003656 0.002588 16.80337 15.04861 6.99730 0.011014 0.009260 0.003576 19.30470 15.05559 4.32814 -0.005260 -0.019451 0.009983 20.63198 16.05080 7.45873 0.001912 -0.001356 -0.005330 19.33484 8.35989 5.00338 -0.009635 -0.001567 -0.011282 20.16410 8.05361 7.27665 -0.012172 0.014895 -0.017941 15.78868 5.79301 5.89187 0.024463 0.001943 -0.000546 16.79658 7.29059 4.20482 0.015155 -0.030218 0.045188 15.77429 8.33837 8.41918 -0.043950 0.030147 0.021576 16.37245 5.96251 8.50046 -0.017205 -0.025675 -0.012742 18.14192 8.69872 9.85318 0.019506 0.013638 0.005571 18.75638 7.14301 9.82534 0.049135 -0.011783 0.010573 18.83097 5.40012 4.17595 -0.022931 0.001892 0.004130 18.37893 4.42414 5.45725 -0.014914 0.001041 -0.013591 ----------------------------------------------------------------------------------- total drift: -0.062898 -0.012160 -0.006028 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0365997947 eV energy without entropy= -383.0872159084 energy(sigma->0) = -383.05347183 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.192 4 0.672 1.495 0.013 2.180 5 0.677 1.523 0.018 2.217 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.680 0.997 0.247 1.925 11 0.679 0.981 0.236 1.896 12 0.666 0.966 0.339 1.971 13 0.672 0.959 0.318 1.949 14 0.674 0.965 0.274 1.913 15 0.679 0.980 0.236 1.894 16 0.680 0.979 0.236 1.894 17 1.244 2.949 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.944 0.010 4.198 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.198 0.006 3.178 26 0.963 2.237 0.014 3.215 27 0.969 2.229 0.014 3.212 28 0.974 2.198 0.006 3.178 29 0.961 2.236 0.014 3.211 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 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 0.150 0.001 0.000 0.151 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.152 47 0.151 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 0.157 0.004 0.000 0.161 51 0.158 0.004 0.000 0.163 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.154 55 0.166 0.002 0.000 0.168 56 0.162 0.003 0.000 0.165 57 0.160 0.002 0.000 0.162 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 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.81 3.04 91.96 total amount of memory used by VASP MPI-rank0 563033. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8001. 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): 735.092 User time (sec): 656.575 System time (sec): 78.517 Elapsed time (sec): 735.823 Maximum memory used (kb): 1304764. Average memory used (kb): N/A Minor page faults: 393694 Major page faults: 0 Voluntary context switches: 13387