vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 06:03:16 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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.265 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.649 0.640 0.489- 53 1.10 52 1.10 12 1.86 13 1.86 5 0.555 0.583 0.501- 55 1.10 57 1.10 56 1.10 12 1.85 6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.267 0.490 0.282- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.167 0.535 0.242- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.446 0.473 0.353- 45 1.48 44 1.51 25 1.73 27 1.74 11 0.373 0.422 0.483- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.610 0.576 0.445- 22 1.64 21 1.66 5 1.85 4 1.86 13 0.645 0.726 0.444- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.638 0.422 0.438- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.567 0.367 0.562- 67 1.49 68 1.50 29 1.72 28 1.76 17 0.280 0.522 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.353- 9 1.65 7 1.65 19 0.191 0.562 0.148- 40 0.97 8 1.67 20 0.131 0.596 0.270- 41 0.97 8 1.67 21 0.603 0.584 0.335- 54 0.98 12 1.66 22 0.628 0.500 0.466- 14 1.64 12 1.64 23 0.640 0.715 0.334- 61 0.97 13 1.68 24 0.692 0.768 0.459- 62 0.97 13 1.67 25 0.393 0.476 0.399- 10 1.73 9 1.75 11 1.76 26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.72 27 0.462 0.557 0.350- 51 1.02 50 1.04 10 1.74 28 0.592 0.370 0.456- 14 1.74 15 1.75 16 1.76 29 0.603 0.385 0.648- 70 1.02 69 1.02 16 1.72 30 0.607 0.258 0.329- 71 1.02 72 1.02 15 1.73 31 0.202 0.499 0.381- 1 1.10 32 0.222 0.578 0.347- 1 1.10 33 0.255 0.543 0.153- 17 0.98 34 0.260 0.374 0.340- 2 1.10 35 0.297 0.378 0.248- 2 1.10 36 0.239 0.380 0.230- 2 1.10 37 0.109 0.462 0.175- 3 1.10 38 0.120 0.438 0.287- 3 1.10 39 0.158 0.416 0.201- 3 1.10 40 0.172 0.585 0.105- 19 0.97 41 0.103 0.584 0.296- 20 0.97 42 0.375 0.559 0.268- 9 1.48 43 0.358 0.598 0.419- 9 1.49 44 0.472 0.425 0.409- 10 1.51 45 0.449 0.453 0.258- 10 1.48 46 0.342 0.373 0.442- 11 1.49 47 0.413 0.388 0.521- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.491 0.567 0.316- 27 1.04 51 0.465 0.578 0.412- 27 1.02 52 0.643 0.640 0.562- 4 1.10 53 0.683 0.622 0.477- 4 1.10 54 0.617 0.625 0.310- 21 0.98 55 0.554 0.574 0.573- 5 1.10 56 0.538 0.540 0.470- 5 1.10 57 0.538 0.629 0.484- 5 1.10 58 0.596 0.826 0.460- 6 1.10 59 0.599 0.782 0.562- 6 1.10 60 0.565 0.752 0.474- 6 1.10 61 0.648 0.752 0.295- 23 0.97 62 0.692 0.802 0.505- 24 0.97 63 0.649 0.417 0.341- 14 1.50 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.288- 15 1.49 67 0.530 0.416 0.570- 16 1.49 68 0.550 0.297 0.574- 16 1.50 69 0.609 0.434 0.664- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.632 0.269 0.285- 30 1.02 72 0.617 0.220 0.370- 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) 0.213532130 0.527279730 0.323037370 0.265378000 0.396840330 0.274800020 0.135287510 0.455791720 0.224617480 0.648855640 0.639691350 0.489077960 0.555181840 0.582545580 0.500976890 0.596908590 0.775924560 0.489140570 0.267308830 0.490004000 0.281574570 0.166872940 0.535453180 0.242183750 0.358590720 0.539573140 0.357799530 0.445567040 0.473450730 0.352800940 0.372956970 0.421978050 0.482666890 0.609699280 0.576054420 0.444637680 0.644759670 0.725909300 0.443997300 0.637743840 0.422193110 0.438194020 0.572865170 0.320680840 0.367731870 0.567244920 0.366659400 0.561837440 0.279833180 0.521995730 0.183071310 0.307105480 0.510918430 0.352606710 0.191111020 0.561861190 0.148035360 0.131465470 0.596071510 0.270149190 0.603027080 0.584060910 0.335107260 0.627986550 0.500243440 0.465726570 0.640119670 0.714587550 0.333664060 0.692243570 0.767517360 0.459447390 0.392619040 0.475825890 0.398984900 0.343839750 0.459880890 0.567987260 0.461702600 0.557128750 0.350267480 0.592312320 0.370001840 0.455830740 0.603002970 0.385462230 0.648255540 0.607266600 0.257735750 0.329112170 0.201928460 0.498660090 0.381494420 0.221542120 0.578102880 0.347007400 0.254704910 0.543327420 0.152587650 0.260154570 0.373544530 0.340358400 0.297048470 0.377593100 0.248121600 0.238585170 0.380007500 0.229983410 0.108778830 0.462353790 0.174589410 0.119660160 0.438350440 0.286915550 0.157526710 0.415759880 0.201049080 0.172410680 0.584837160 0.104949070 0.103026690 0.583676290 0.295968940 0.374977060 0.559402890 0.268211690 0.357740630 0.598203430 0.418997930 0.472063540 0.425154400 0.408834110 0.449219620 0.453179500 0.257916680 0.341635850 0.372721670 0.442004770 0.412773400 0.387954150 0.521019020 0.312364890 0.476580230 0.556452050 0.359823520 0.490755150 0.611450130 0.491115920 0.566989510 0.315786130 0.465110940 0.578420150 0.411651610 0.643322690 0.640335320 0.561763690 0.682961450 0.621578820 0.476965320 0.616598850 0.624797220 0.310430940 0.554178200 0.574492010 0.573415610 0.537987190 0.539901500 0.469694590 0.537781260 0.629247870 0.483636490 0.596059150 0.826318510 0.459573710 0.598911630 0.781529640 0.562104270 0.564786170 0.751887100 0.474023800 0.648151300 0.751794080 0.295419740 0.692486250 0.802055390 0.504542980 0.649093620 0.417369800 0.340965210 0.676983340 0.402100010 0.492888180 0.530951240 0.289108380 0.400543470 0.564516920 0.363816310 0.288096380 0.530155110 0.415806820 0.570016000 0.550483450 0.296833750 0.574233990 0.609074700 0.434137050 0.664385170 0.629860450 0.356292070 0.662756950 0.631959910 0.269127100 0.285400080 0.616794430 0.219879070 0.370282330 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) 0.21353213 0.52727973 0.32303737 0.26537800 0.39684033 0.27480002 0.13528751 0.45579172 0.22461748 0.64885564 0.63969135 0.48907796 0.55518184 0.58254558 0.50097689 0.59690859 0.77592456 0.48914057 0.26730883 0.49000400 0.28157457 0.16687294 0.53545318 0.24218375 0.35859072 0.53957314 0.35779953 0.44556704 0.47345073 0.35280094 0.37295697 0.42197805 0.48266689 0.60969928 0.57605442 0.44463768 0.64475967 0.72590930 0.44399730 0.63774384 0.42219311 0.43819402 0.57286517 0.32068084 0.36773187 0.56724492 0.36665940 0.56183744 0.27983318 0.52199573 0.18307131 0.30710548 0.51091843 0.35260671 0.19111102 0.56186119 0.14803536 0.13146547 0.59607151 0.27014919 0.60302708 0.58406091 0.33510726 0.62798655 0.50024344 0.46572657 0.64011967 0.71458755 0.33366406 0.69224357 0.76751736 0.45944739 0.39261904 0.47582589 0.39898490 0.34383975 0.45988089 0.56798726 0.46170260 0.55712875 0.35026748 0.59231232 0.37000184 0.45583074 0.60300297 0.38546223 0.64825554 0.60726660 0.25773575 0.32911217 0.20192846 0.49866009 0.38149442 0.22154212 0.57810288 0.34700740 0.25470491 0.54332742 0.15258765 0.26015457 0.37354453 0.34035840 0.29704847 0.37759310 0.24812160 0.23858517 0.38000750 0.22998341 0.10877883 0.46235379 0.17458941 0.11966016 0.43835044 0.28691555 0.15752671 0.41575988 0.20104908 0.17241068 0.58483716 0.10494907 0.10302669 0.58367629 0.29596894 0.37497706 0.55940289 0.26821169 0.35774063 0.59820343 0.41899793 0.47206354 0.42515440 0.40883411 0.44921962 0.45317950 0.25791668 0.34163585 0.37272167 0.44200477 0.41277340 0.38795415 0.52101902 0.31236489 0.47658023 0.55645205 0.35982352 0.49075515 0.61145013 0.49111592 0.56698951 0.31578613 0.46511094 0.57842015 0.41165161 0.64332269 0.64033532 0.56176369 0.68296145 0.62157882 0.47696532 0.61659885 0.62479722 0.31043094 0.55417820 0.57449201 0.57341561 0.53798719 0.53990150 0.46969459 0.53778126 0.62924787 0.48363649 0.59605915 0.82631851 0.45957371 0.59891163 0.78152964 0.56210427 0.56478617 0.75188710 0.47402380 0.64815130 0.75179408 0.29541974 0.69248625 0.80205539 0.50454298 0.64909362 0.41736980 0.34096521 0.67698334 0.40210001 0.49288818 0.53095124 0.28910838 0.40054347 0.56451692 0.36381631 0.28809638 0.53015511 0.41580682 0.57001600 0.55048345 0.29683375 0.57423399 0.60907470 0.43413705 0.66438517 0.62986045 0.35629207 0.66275695 0.63195991 0.26912710 0.28540008 0.61679443 0.21987907 0.37028233 position of ions in cartesian coordinates (Angst): 6.40596390 10.54559460 4.84556055 7.96134000 7.93680660 4.12200030 4.05862530 9.11583440 3.36926220 19.46566920 12.79382700 7.33616940 16.65545520 11.65091160 7.51465335 17.90725770 15.51849120 7.33710855 8.01926490 9.80008000 4.22361855 5.00618820 10.70906360 3.63275625 10.75772160 10.79146280 5.36699295 13.36701120 9.46901460 5.29201410 11.18870910 8.43956100 7.24000335 18.29097840 11.52108840 6.66956520 19.34279010 14.51818600 6.65995950 19.13231520 8.44386220 6.57291030 17.18595510 6.41361680 5.51597805 17.01734760 7.33318800 8.42756160 8.39499540 10.43991460 2.74606965 9.21316440 10.21836860 5.28910065 5.73333060 11.23722380 2.22053040 3.94396410 11.92143020 4.05223785 18.09081240 11.68121820 5.02660890 18.83959650 10.00486880 6.98589855 19.20359010 14.29175100 5.00496090 20.76730710 15.35034720 6.89171085 11.77857120 9.51651780 5.98477350 10.31519250 9.19761780 8.51980890 13.85107800 11.14257500 5.25401220 17.76936960 7.40003680 6.83746110 18.09008910 7.70924460 9.72383310 18.21799800 5.15471500 4.93668255 6.05785380 9.97320180 5.72241630 6.64626360 11.56205760 5.20511100 7.64114730 10.86654840 2.28881475 7.80463710 7.47089060 5.10537600 8.91145410 7.55186200 3.72182400 7.15755510 7.60015000 3.44975115 3.26336490 9.24707580 2.61884115 3.58980480 8.76700880 4.30373325 4.72580130 8.31519760 3.01573620 5.17232040 11.69674320 1.57423605 3.09080070 11.67352580 4.43953410 11.24931180 11.18805780 4.02317535 10.73221890 11.96406860 6.28496895 14.16190620 8.50308800 6.13251165 13.47658860 9.06359000 3.86875020 10.24907550 7.45443340 6.63007155 12.38320200 7.75908300 7.81528530 9.37094670 9.53160460 8.34678075 10.79470560 9.81510300 9.17175195 14.73347760 11.33979020 4.73679195 13.95332820 11.56840300 6.17477415 19.29968070 12.80670640 8.42645535 20.48884350 12.43157640 7.15447980 18.49796550 12.49594440 4.65646410 16.62534600 11.48984020 8.60123415 16.13961570 10.79803000 7.04541885 16.13343780 12.58495740 7.25454735 17.88177450 16.52637020 6.89360565 17.96734890 15.63059280 8.43156405 16.94358510 15.03774200 7.11035700 19.44453900 15.03588160 4.43129610 20.77458750 16.04110780 7.56814470 19.47280860 8.34739600 5.11447815 20.30950020 8.04200020 7.39332270 15.92853720 5.78216760 6.00815205 16.93550760 7.27632620 4.32144570 15.90465330 8.31613640 8.55024000 16.51450350 5.93667500 8.61350985 18.27224100 8.68274100 9.96577755 18.89581350 7.12584140 9.94135425 18.95879730 5.38254200 4.28100120 18.50383290 4.39758140 5.55423495 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2388 Maximum index for augmentation-charges 1425 (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) : 0.1449073E+04 (-0.4421961E+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 = 14614.53540791 -Hartree energ DENC = -20131.38631854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04748619 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02223640 eigenvalues EBANDS = -1103.99528896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.07347518 eV energy without entropy = 1449.05123878 energy(sigma->0) = 1449.06606305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217844E+04 (-0.1140981E+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 = 14614.53540791 -Hartree energ DENC = -20131.38631854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04748619 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06151412 eigenvalues EBANDS = -2321.87897344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.22906843 eV energy without entropy = 231.16755431 energy(sigma->0) = 231.20856372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5928523E+03 (-0.5896367E+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 = 14614.53540791 -Hartree energ DENC = -20131.38631854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04748619 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02211139 eigenvalues EBANDS = -2914.69187417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.62323503 eV energy without entropy = -361.64534642 energy(sigma->0) = -361.63060549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7149575E+02 (-0.7124753E+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 = 14614.53540791 -Hartree energ DENC = -20131.38631854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04748619 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03870653 eigenvalues EBANDS = -2986.20422034 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.11898606 eV energy without entropy = -433.15769259 energy(sigma->0) = -433.13188824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1652123E+01 (-0.1649184E+01) number of electron 184.0000160 magnetization augmentation part 8.2731120 magnetization Broyden mixing: rms(total) = 0.42636E+01 rms(broyden)= 0.42612E+01 rms(prec ) = 0.44234E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20131.38631854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.04748619 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03924941 eigenvalues EBANDS = -2987.85688579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.77110863 eV energy without entropy = -434.81035804 energy(sigma->0) = -434.78419177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588672E+02 (-0.1473549E+02) number of electron 184.0000135 magnetization augmentation part 6.3808788 magnetization Broyden mixing: rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01 rms(prec ) = 0.21183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20559.74462592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.31153499 PAW double counting = 10140.92600019 -9995.43228160 entropy T*S EENTRO = 0.04370603 eigenvalues EBANDS = -2533.76583375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.88438655 eV energy without entropy = -388.92809258 energy(sigma->0) = -388.89895523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3459287E+01 (-0.1338815E+01) number of electron 184.0000134 magnetization augmentation part 6.0902944 magnetization Broyden mixing: rms(total) = 0.10385E+01 rms(broyden)= 0.10383E+01 rms(prec ) = 0.10636E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 1.2904 1.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20702.83211591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.51772822 PAW double counting = 15056.33833050 -14911.56714517 entropy T*S EENTRO = 0.02561736 eigenvalues EBANDS = -2394.68462765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.42509914 eV energy without entropy = -385.45071650 energy(sigma->0) = -385.43363826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1458506E+01 (-0.2158604E+00) number of electron 184.0000134 magnetization augmentation part 6.1845313 magnetization Broyden mixing: rms(total) = 0.43160E+00 rms(broyden)= 0.43154E+00 rms(prec ) = 0.45105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.2569 1.0705 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20776.35524229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.50498335 PAW double counting = 17294.19672555 -17149.63793572 entropy T*S EENTRO = 0.04008244 eigenvalues EBANDS = -2323.49231965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.96659280 eV energy without entropy = -384.00667524 energy(sigma->0) = -383.97995362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5586730E+00 (-0.1158032E+00) number of electron 184.0000135 magnetization augmentation part 6.1620294 magnetization Broyden mixing: rms(total) = 0.11104E+00 rms(broyden)= 0.11090E+00 rms(prec ) = 0.13034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 2.3210 1.0423 1.0423 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20858.43596656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.57265541 PAW double counting = 18961.50428276 -18817.24106443 entropy T*S EENTRO = 0.03791774 eigenvalues EBANDS = -2244.62285821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40791978 eV energy without entropy = -383.44583752 energy(sigma->0) = -383.42055902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6196304E-01 (-0.1793836E-01) number of electron 184.0000134 magnetization augmentation part 6.1473443 magnetization Broyden mixing: rms(total) = 0.96149E-01 rms(broyden)= 0.96036E-01 rms(prec ) = 0.11315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2026 2.2806 1.2188 0.9311 0.9311 0.6512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20878.64482118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17547457 PAW double counting = 19076.41554694 -18932.13585452 entropy T*S EENTRO = 0.04458681 eigenvalues EBANDS = -2224.97800286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34595673 eV energy without entropy = -383.39054355 energy(sigma->0) = -383.36081900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1732506E-01 (-0.1773736E-01) number of electron 184.0000135 magnetization augmentation part 6.1475742 magnetization Broyden mixing: rms(total) = 0.83052E-01 rms(broyden)= 0.82874E-01 rms(prec ) = 0.99612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 2.2600 1.3476 1.0927 1.0927 0.9081 0.3697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20887.76593076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29793607 PAW double counting = 19059.30182804 -18914.98066061 entropy T*S EENTRO = 0.05207663 eigenvalues EBANDS = -2216.01099455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32863167 eV energy without entropy = -383.38070830 energy(sigma->0) = -383.34599055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3211867E-01 (-0.3768161E-02) number of electron 184.0000134 magnetization augmentation part 6.1465124 magnetization Broyden mixing: rms(total) = 0.46460E-01 rms(broyden)= 0.46368E-01 rms(prec ) = 0.61391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2102 2.1229 2.1229 1.0626 1.0626 0.8662 0.8662 0.3679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20901.15265614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53145244 PAW double counting = 19062.24974450 -18917.88387861 entropy T*S EENTRO = 0.04901425 eigenvalues EBANDS = -2202.86730296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29651300 eV energy without entropy = -383.34552725 energy(sigma->0) = -383.31285108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1347025E-01 (-0.1882999E-02) number of electron 184.0000135 magnetization augmentation part 6.1441847 magnetization Broyden mixing: rms(total) = 0.46101E-01 rms(broyden)= 0.46022E-01 rms(prec ) = 0.58749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 2.5403 2.5403 1.1187 1.1187 0.9420 0.8122 0.8122 0.3443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20917.90515301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80693697 PAW double counting = 19044.97183457 -18900.56571834 entropy T*S EENTRO = 0.05294799 eigenvalues EBANDS = -2186.42100445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28304275 eV energy without entropy = -383.33599075 energy(sigma->0) = -383.30069209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4536163E-02 (-0.5600267E-02) number of electron 184.0000134 magnetization augmentation part 6.1404417 magnetization Broyden mixing: rms(total) = 0.66399E-01 rms(broyden)= 0.66173E-01 rms(prec ) = 0.75311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2542 2.7556 2.6398 0.9908 0.9908 1.1238 1.1238 0.9539 0.3940 0.3152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20935.49531723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07666098 PAW double counting = 19032.69450726 -18888.25387453 entropy T*S EENTRO = 0.04923171 eigenvalues EBANDS = -2169.12682830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27850659 eV energy without entropy = -383.32773830 energy(sigma->0) = -383.29491716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1286618E-02 (-0.4318722E-02) number of electron 184.0000134 magnetization augmentation part 6.1406241 magnetization Broyden mixing: rms(total) = 0.34760E-01 rms(broyden)= 0.34535E-01 rms(prec ) = 0.40352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 2.9618 2.5494 0.9931 0.9931 1.1168 1.1168 0.9578 0.4254 0.3212 0.2085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20944.11889030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18906168 PAW double counting = 19023.96206042 -18879.51238029 entropy T*S EENTRO = 0.05112366 eigenvalues EBANDS = -2160.62530865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27721997 eV energy without entropy = -383.32834363 energy(sigma->0) = -383.29426119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2146967E-02 (-0.4308188E-03) number of electron 184.0000134 magnetization augmentation part 6.1390712 magnetization Broyden mixing: rms(total) = 0.24538E-01 rms(broyden)= 0.24496E-01 rms(prec ) = 0.29885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1526 3.2530 2.4959 1.1619 1.1619 0.8660 0.8660 1.0207 0.8234 0.3563 0.3563 0.3173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20947.23429409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22212010 PAW double counting = 19017.71085984 -18873.25883551 entropy T*S EENTRO = 0.05082177 eigenvalues EBANDS = -2157.54715255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27936694 eV energy without entropy = -383.33018871 energy(sigma->0) = -383.29630753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6063181E-02 (-0.3926102E-03) number of electron 184.0000134 magnetization augmentation part 6.1390415 magnetization Broyden mixing: rms(total) = 0.11439E-01 rms(broyden)= 0.11380E-01 rms(prec ) = 0.16331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 3.7891 2.4928 1.6419 1.1612 1.1612 0.9553 0.9553 0.9252 0.7307 0.3199 0.3459 0.3459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20953.68386843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27374638 PAW double counting = 19006.11123538 -18861.65257660 entropy T*S EENTRO = 0.04987193 eigenvalues EBANDS = -2151.16095229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28543012 eV energy without entropy = -383.33530205 energy(sigma->0) = -383.30205410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1222113E-01 (-0.3855951E-03) number of electron 184.0000134 magnetization augmentation part 6.1389775 magnetization Broyden mixing: rms(total) = 0.20017E-01 rms(broyden)= 0.19974E-01 rms(prec ) = 0.22609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 4.3792 2.5073 2.0177 1.1492 1.1492 0.9375 0.9129 0.9129 0.8531 0.8531 0.3546 0.3546 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20962.13731098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32232293 PAW double counting = 18991.29156753 -18846.82768774 entropy T*S EENTRO = 0.04919155 eigenvalues EBANDS = -2142.77284805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29765125 eV energy without entropy = -383.34684281 energy(sigma->0) = -383.31404844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6924415E-02 (-0.1467757E-03) number of electron 184.0000134 magnetization augmentation part 6.1390539 magnetization Broyden mixing: rms(total) = 0.11029E-01 rms(broyden)= 0.11006E-01 rms(prec ) = 0.12590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 5.3472 2.5982 2.3390 0.9326 0.9326 1.1929 1.0751 1.0751 1.0235 1.0235 0.7028 0.3555 0.3555 0.3117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20966.52284496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34411359 PAW double counting = 18986.47646269 -18842.01121282 entropy T*S EENTRO = 0.04998924 eigenvalues EBANDS = -2138.41819692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30457567 eV energy without entropy = -383.35456491 energy(sigma->0) = -383.32123875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7926581E-02 (-0.1390464E-03) number of electron 184.0000134 magnetization augmentation part 6.1386291 magnetization Broyden mixing: rms(total) = 0.56915E-02 rms(broyden)= 0.56626E-02 rms(prec ) = 0.66888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 5.6127 2.7276 2.4243 1.3216 1.0908 1.0908 0.9335 0.9335 1.0172 1.0172 0.7732 0.7732 0.3550 0.3550 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20969.48508023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35116287 PAW double counting = 18987.79362942 -18843.32849021 entropy T*S EENTRO = 0.05014701 eigenvalues EBANDS = -2135.47098462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31250225 eV energy without entropy = -383.36264926 energy(sigma->0) = -383.32921792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4531618E-02 (-0.2677035E-04) number of electron 184.0000134 magnetization augmentation part 6.1386190 magnetization Broyden mixing: rms(total) = 0.46914E-02 rms(broyden)= 0.46854E-02 rms(prec ) = 0.54296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 6.0254 2.7805 2.4987 1.2021 1.2021 0.9878 0.9878 1.1645 0.9682 0.9682 0.8643 0.8643 0.7272 0.3552 0.3552 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20970.31554154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34693767 PAW double counting = 18991.66959087 -18847.20476674 entropy T*S EENTRO = 0.05005950 eigenvalues EBANDS = -2134.64042714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31703387 eV energy without entropy = -383.36709337 energy(sigma->0) = -383.33372037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3083065E-02 (-0.1220430E-04) number of electron 184.0000134 magnetization augmentation part 6.1387246 magnetization Broyden mixing: rms(total) = 0.20561E-02 rms(broyden)= 0.20476E-02 rms(prec ) = 0.27643E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 6.6643 3.1892 2.3485 2.0303 1.1769 1.1769 0.9655 0.9655 1.0242 1.0242 0.9442 0.9442 0.7805 0.7805 0.3552 0.3552 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20970.98508778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34556220 PAW double counting = 18994.60712268 -18850.14206475 entropy T*S EENTRO = 0.04989170 eigenvalues EBANDS = -2133.97265449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32011693 eV energy without entropy = -383.37000864 energy(sigma->0) = -383.33674750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5170407E-02 (-0.3061880E-04) number of electron 184.0000134 magnetization augmentation part 6.1386446 magnetization Broyden mixing: rms(total) = 0.12612E-02 rms(broyden)= 0.12587E-02 rms(prec ) = 0.16380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 7.3288 3.6105 2.4378 2.4378 1.0046 1.0046 1.1681 1.1681 1.1231 1.1231 0.9117 0.9117 0.9458 0.7389 0.7389 0.3552 0.3552 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20971.70992225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33690198 PAW double counting = 18998.88413701 -18854.41881001 entropy T*S EENTRO = 0.04989069 eigenvalues EBANDS = -2133.24459826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32528734 eV energy without entropy = -383.37517803 energy(sigma->0) = -383.34191757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1894750E-02 (-0.9461783E-05) number of electron 184.0000134 magnetization augmentation part 6.1385455 magnetization Broyden mixing: rms(total) = 0.17894E-02 rms(broyden)= 0.17862E-02 rms(prec ) = 0.20202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5665 7.6955 3.9517 2.4629 2.4629 1.4288 0.9803 0.9803 1.1682 1.1682 1.0830 1.0830 0.9135 0.9135 0.8511 0.7991 0.7991 0.3552 0.3552 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20972.00743927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33473080 PAW double counting = 18999.56775282 -18855.10214776 entropy T*S EENTRO = 0.04995203 eigenvalues EBANDS = -2132.94714422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32718209 eV energy without entropy = -383.37713412 energy(sigma->0) = -383.34383277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1086012E-02 (-0.3800758E-05) number of electron 184.0000134 magnetization augmentation part 6.1385261 magnetization Broyden mixing: rms(total) = 0.70225E-03 rms(broyden)= 0.70019E-03 rms(prec ) = 0.84272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6244 8.0915 4.4922 2.5888 2.5888 2.0552 0.9960 0.9960 1.1889 1.1889 1.0555 1.0555 0.9119 0.9119 0.9240 0.9240 0.7481 0.7481 0.3552 0.3552 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20972.07602939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33242804 PAW double counting = 18998.87716727 -18854.41161607 entropy T*S EENTRO = 0.04990563 eigenvalues EBANDS = -2132.87723709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32826810 eV energy without entropy = -383.37817373 energy(sigma->0) = -383.34490331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6164855E-03 (-0.2979228E-05) number of electron 184.0000134 magnetization augmentation part 6.1385251 magnetization Broyden mixing: rms(total) = 0.64482E-03 rms(broyden)= 0.64206E-03 rms(prec ) = 0.73991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6239 8.2173 4.8894 2.5549 2.5549 2.0263 1.3618 0.9872 0.9872 1.0753 1.0753 0.9057 0.9057 1.0838 1.0289 1.0289 0.8682 0.7649 0.7649 0.3552 0.3552 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20972.13298521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33205350 PAW double counting = 18998.35910949 -18853.89362452 entropy T*S EENTRO = 0.04986596 eigenvalues EBANDS = -2132.82041731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32888459 eV energy without entropy = -383.37875054 energy(sigma->0) = -383.34550657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1705549E-03 (-0.4765375E-06) number of electron 184.0000134 magnetization augmentation part 6.1385296 magnetization Broyden mixing: rms(total) = 0.36047E-03 rms(broyden)= 0.35961E-03 rms(prec ) = 0.42154E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6642 8.3820 5.2926 2.6679 2.6679 2.0243 2.0243 0.9963 0.9963 1.1832 1.1832 1.0480 1.0480 0.9201 0.9201 1.0197 0.8436 0.8436 0.7648 0.7648 0.3118 0.3552 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20972.14185753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33180200 PAW double counting = 18998.46137066 -18853.99600167 entropy T*S EENTRO = 0.04989420 eigenvalues EBANDS = -2132.81137630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32905514 eV energy without entropy = -383.37894934 energy(sigma->0) = -383.34568654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1740069E-03 (-0.5500301E-06) number of electron 184.0000134 magnetization augmentation part 6.1385278 magnetization Broyden mixing: rms(total) = 0.18854E-03 rms(broyden)= 0.18744E-03 rms(prec ) = 0.23105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6951 8.5227 5.7191 3.1524 2.4173 2.2184 2.2184 1.3243 0.9966 0.9966 1.0721 1.0721 1.1201 1.1201 0.9122 0.9122 0.9192 0.9192 0.8196 0.7665 0.7665 0.3552 0.3552 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20972.16121574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33165712 PAW double counting = 18998.15892283 -18853.69353501 entropy T*S EENTRO = 0.04990352 eigenvalues EBANDS = -2132.79207537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32922915 eV energy without entropy = -383.37913267 energy(sigma->0) = -383.34586366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7642007E-04 (-0.2874668E-06) number of electron 184.0000134 magnetization augmentation part 6.1385164 magnetization Broyden mixing: rms(total) = 0.12883E-03 rms(broyden)= 0.12864E-03 rms(prec ) = 0.15160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7003 8.5592 6.0179 3.3612 2.4944 2.4066 1.9860 0.9981 0.9981 1.2162 1.2162 1.1804 1.1804 1.0792 1.0792 0.9236 0.9236 0.9589 0.9589 0.7518 0.7518 0.7435 0.3552 0.3552 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20972.17544918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33180325 PAW double counting = 18998.08396160 -18853.61858578 entropy T*S EENTRO = 0.04989647 eigenvalues EBANDS = -2132.77804545 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32930557 eV energy without entropy = -383.37920204 energy(sigma->0) = -383.34593773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3226370E-04 (-0.1124010E-06) number of electron 184.0000134 magnetization augmentation part 6.1385103 magnetization Broyden mixing: rms(total) = 0.10625E-03 rms(broyden)= 0.10616E-03 rms(prec ) = 0.12295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7458 8.6550 6.3507 3.8531 2.5388 2.3244 1.8407 1.7549 1.7549 0.9983 0.9983 1.1869 1.1869 1.0768 1.0768 0.9168 0.9168 0.9989 0.9989 0.9068 0.7577 0.7577 0.7737 0.3552 0.3552 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20972.18133113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33182145 PAW double counting = 18998.05388400 -18853.58852592 entropy T*S EENTRO = 0.04989676 eigenvalues EBANDS = -2132.77219650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32933783 eV energy without entropy = -383.37923460 energy(sigma->0) = -383.34597009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2566382E-04 (-0.1154598E-06) number of electron 184.0000134 magnetization augmentation part 6.1385181 magnetization Broyden mixing: rms(total) = 0.81748E-04 rms(broyden)= 0.81698E-04 rms(prec ) = 0.90651E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7474 8.7137 6.5520 4.1178 2.5711 2.5711 1.9850 1.9850 1.2239 1.2239 0.9980 0.9980 1.2062 1.2062 1.0589 1.0589 0.9183 0.9183 0.9734 0.9734 0.8337 0.8071 0.7578 0.7578 0.3552 0.3552 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20972.19033529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33179096 PAW double counting = 18998.06135750 -18853.59597049 entropy T*S EENTRO = 0.04989609 eigenvalues EBANDS = -2132.76321577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32936350 eV energy without entropy = -383.37925959 energy(sigma->0) = -383.34599553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6765022E-05 (-0.3628702E-07) number of electron 184.0000134 magnetization augmentation part 6.1385181 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14614.53540791 -Hartree energ DENC = -20972.19390787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33182969 PAW double counting = 18998.10580560 -18853.64041844 entropy T*S EENTRO = 0.04989638 eigenvalues EBANDS = -2132.75968913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32937026 eV energy without entropy = -383.37926664 energy(sigma->0) = -383.34600239 -------------------------------------------------------------------------------------------------------- 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 -57.5463 2 -57.3888 3 -57.9470 4 -57.6436 5 -57.5354 6 -58.0503 7 -93.0224 8 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-.194E+01 0.539E+01 -.430E+01 -.977E-05 0.869E-04 0.139E-04 ----------------------------------------------------------------------------------------------- 0.318E+02 -.538E+02 -.340E+02 -.107E-12 0.298E-12 -.341E-12 -.318E+02 0.538E+02 0.340E+02 0.162E-02 -.314E-02 0.497E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.40596 10.54559 4.84556 0.005145 -0.023737 -0.000734 7.96134 7.93681 4.12200 -0.004684 -0.027405 0.009540 4.05863 9.11583 3.36926 -0.006127 -0.002438 -0.005231 19.46567 12.79383 7.33617 0.150791 0.031073 0.031524 16.65546 11.65091 7.51465 -0.327431 -0.233592 -0.231226 17.90726 15.51849 7.33711 0.021796 -0.025293 -0.020150 8.01926 9.80008 4.22362 0.060044 -0.003134 -0.000143 5.00619 10.70906 3.63276 -0.007292 -0.007880 0.042245 10.75772 10.79146 5.36699 -0.066190 0.007727 -0.101154 13.36701 9.46901 5.29201 0.264060 0.214209 0.216093 11.18871 8.43956 7.24000 -0.025507 -0.052332 -0.122032 18.29098 11.52109 6.66957 -0.017061 0.034646 -0.170731 19.34279 14.51819 6.65996 0.017519 0.017218 0.002889 19.13232 8.44386 6.57291 0.084658 -0.018321 -0.130541 17.18596 6.41362 5.51598 -0.149208 0.049043 -0.227674 17.01735 7.33319 8.42756 0.166942 -0.123769 0.151652 8.39500 10.43991 2.74607 0.025840 0.004162 -0.000089 9.21316 10.21837 5.28910 -0.137225 -0.011136 -0.004853 5.73333 11.23722 2.22053 -0.023649 0.029999 -0.064462 3.94396 11.92143 4.05224 -0.067662 0.053022 0.016093 18.09081 11.68122 5.02661 0.086651 0.065175 0.137546 18.83960 10.00487 6.98590 0.095531 -0.023812 0.047370 19.20359 14.29175 5.00496 0.027438 0.013580 0.029718 20.76731 15.35035 6.89171 0.004982 -0.001792 -0.094861 11.77857 9.51652 5.98477 -0.107545 -0.097001 -0.005006 10.31519 9.19762 8.51981 0.074479 0.011456 0.009627 13.85108 11.14257 5.25401 0.988925 -0.046137 -0.207236 17.76937 7.40004 6.83746 0.027816 0.099659 0.105276 18.09009 7.70924 9.72383 0.001438 0.101330 0.021236 18.21800 5.15472 4.93668 -0.047943 -0.023692 0.119813 6.05785 9.97320 5.72242 -0.004572 0.012659 0.014258 6.64626 11.56206 5.20511 -0.014041 -0.003956 -0.000642 7.64115 10.86655 2.28881 -0.017356 -0.007494 0.001869 7.80464 7.47089 5.10538 -0.015613 0.000586 0.036221 8.91145 7.55186 3.72182 0.004883 0.010725 -0.016647 7.15756 7.60015 3.44975 -0.002146 -0.007488 -0.009582 3.26336 9.24708 2.61884 0.005720 -0.017284 0.004422 3.58980 8.76701 4.30373 0.009592 0.004450 -0.020025 4.72580 8.31520 3.01574 -0.012291 -0.002465 -0.001521 5.17232 11.69674 1.57424 0.029955 -0.025418 0.037782 3.09080 11.67353 4.43953 0.020336 -0.011568 -0.007841 11.24931 11.18806 4.02318 -0.055155 -0.000371 -0.053747 10.73222 11.96407 6.28497 0.004570 0.023212 0.045968 14.16191 8.50309 6.13251 -0.018612 0.095727 -0.102870 13.47659 9.06359 3.86875 -0.133358 -0.191529 -0.153243 10.24908 7.45443 6.63007 -0.008516 -0.018653 0.055391 12.38320 7.75908 7.81529 -0.017354 0.013465 0.018650 9.37095 9.53160 8.34678 -0.064179 0.007149 -0.012545 10.79471 9.81510 9.17175 0.003725 -0.010395 0.003482 14.73348 11.33979 4.73679 -0.669891 -0.083155 0.214519 13.95333 11.56840 6.17477 -0.038239 0.112302 0.114464 19.29968 12.80671 8.42646 0.137965 0.054265 0.032813 20.48884 12.43158 7.15448 0.152168 0.077472 0.046645 18.49797 12.49594 4.65646 -0.102968 -0.084055 0.087472 16.62535 11.48984 8.60123 0.166931 0.075494 -0.039288 16.13962 10.79803 7.04542 -0.477869 0.086311 0.116627 16.13344 12.58496 7.25455 -0.060314 -0.101775 0.060911 17.88177 16.52637 6.89361 0.014285 -0.006338 0.010101 17.96735 15.63059 8.43156 0.015619 0.003143 -0.017781 16.94359 15.03774 7.11036 0.017079 -0.018748 -0.006447 19.44454 15.03588 4.43130 -0.000580 0.015038 -0.019532 20.77459 16.04111 7.56814 0.017743 0.103958 0.073204 19.47281 8.34740 5.11448 -0.011200 -0.017769 0.085853 20.30950 8.04200 7.39332 0.004909 -0.053729 0.001048 15.92854 5.78217 6.00815 0.005890 -0.011866 0.016595 16.93551 7.27633 4.32145 0.015626 -0.038948 0.055666 15.90465 8.31614 8.55024 -0.030610 0.024504 -0.045850 16.51450 5.93667 8.61351 0.005440 0.069533 -0.031356 18.27224 8.68274 9.96578 -0.016388 -0.129193 -0.020258 18.89581 7.12584 9.94135 -0.056569 0.040869 -0.037385 18.95880 5.38254 4.28100 0.075853 0.012214 -0.070453 18.50383 4.39758 5.55423 0.003002 -0.011707 -0.021447 ----------------------------------------------------------------------------------- total drift: 0.012403 -0.005644 0.011182 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3293702614 eV energy without entropy= -383.3792666403 energy(sigma->0) = -383.34600239 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.505 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.673 1.505 0.013 2.191 5 0.673 1.514 0.017 2.204 6 0.671 1.503 0.017 2.191 7 0.667 0.961 0.334 1.961 8 0.673 0.961 0.320 1.953 9 0.679 0.964 0.269 1.912 10 0.682 0.986 0.236 1.904 11 0.679 0.982 0.235 1.896 12 0.668 0.974 0.344 1.986 13 0.672 0.959 0.318 1.950 14 0.673 0.965 0.275 1.913 15 0.679 0.982 0.237 1.899 16 0.679 0.978 0.235 1.892 17 1.243 2.950 0.010 4.204 18 1.236 2.971 0.005 4.213 19 1.242 2.953 0.010 4.204 20 1.245 2.946 0.010 4.200 21 1.244 2.944 0.010 4.198 22 1.234 2.982 0.004 4.220 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.011 4.201 25 0.974 2.200 0.006 3.180 26 0.964 2.233 0.014 3.212 27 0.977 2.200 0.015 3.192 28 0.975 2.196 0.006 3.177 29 0.960 2.238 0.014 3.212 30 0.965 2.232 0.014 3.211 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 0.163 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 0.152 0.001 0.000 0.152 43 0.153 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 0.153 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 0.155 0.004 0.000 0.159 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.79 3.04 91.95 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 690.912 User time (sec): 622.008 System time (sec): 68.904 Elapsed time (sec): 693.070 Maximum memory used (kb): 1304584. Average memory used (kb): N/A Minor page faults: 370040 Major page faults: 0 Voluntary context switches: 12526