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 07:24:26 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 1.85 13 1.86 5 0.556 0.583 0.503- 55 1.10 57 1.10 56 1.10 12 1.84 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 1.66 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 0.445 0.473 0.352- 45 1.48 44 1.51 25 1.73 27 1.75 11 0.373 0.422 0.483- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.610 0.576 0.445- 22 1.64 21 1.66 5 1.84 4 1.85 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 1.50 30 1.73 28 1.75 16 0.567 0.367 0.562- 67 1.49 68 1.50 29 1.73 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 0.132 0.596 0.271- 41 0.97 8 1.66 21 0.603 0.584 0.336- 54 0.98 12 1.66 22 0.628 0.500 0.466- 14 1.64 12 1.64 23 0.640 0.715 0.333- 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 1.73 27 0.460 0.558 0.348- 51 1.02 50 1.05 10 1.75 28 0.592 0.370 0.456- 14 1.74 15 1.75 16 1.76 29 0.603 0.386 0.648- 70 1.02 69 1.02 16 1.73 30 0.607 0.258 0.329- 71 1.02 72 1.02 15 1.73 31 0.202 0.499 0.382- 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 0.373 0.341- 2 1.10 35 0.297 0.377 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 0.269- 9 1.48 43 0.358 0.598 0.419- 9 1.49 44 0.472 0.426 0.409- 10 1.51 45 0.449 0.452 0.257- 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 0.557- 26 1.02 49 0.360 0.491 0.612- 26 1.02 50 0.491 0.566 0.316- 27 1.05 51 0.463 0.579 0.409- 27 1.02 52 0.643 0.640 0.561- 4 1.10 53 0.683 0.622 0.477- 4 1.10 54 0.616 0.625 0.310- 21 0.98 55 0.555 0.575 0.575- 5 1.10 56 0.540 0.539 0.472- 5 1.10 57 0.538 0.629 0.484- 5 1.10 58 0.596 0.826 0.459- 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 0.504- 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 0.400- 15 1.49 66 0.564 0.364 0.288- 15 1.50 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) 0.213659750 0.527281330 0.323155360 0.265486590 0.396789630 0.275038260 0.135415830 0.455741210 0.224800660 0.649134040 0.639897940 0.488849160 0.555999090 0.582858190 0.502731950 0.596814330 0.775979970 0.488947050 0.267411370 0.489950420 0.281780660 0.167009960 0.535389790 0.242326720 0.358665240 0.539589950 0.358021420 0.445223450 0.473126570 0.351951720 0.373034450 0.421906230 0.482954260 0.610030110 0.576305600 0.445031210 0.644714830 0.726035000 0.443722860 0.637663800 0.422221180 0.438097420 0.572791290 0.320686220 0.367615360 0.567053850 0.366662090 0.561522260 0.279911570 0.521713250 0.183119080 0.307171510 0.510981810 0.352798790 0.191203620 0.561906700 0.148219640 0.131596570 0.595905230 0.270501960 0.602547880 0.584265680 0.335569580 0.628074700 0.500298340 0.465556890 0.640017970 0.714622840 0.333415370 0.692174520 0.767723970 0.459138250 0.392550200 0.475687870 0.399119150 0.343906230 0.459812950 0.568260640 0.460303150 0.557550260 0.347770840 0.592210970 0.370020220 0.455606180 0.602999430 0.385503200 0.647965130 0.607048300 0.257725650 0.328730490 0.202062790 0.498657030 0.381606910 0.221709870 0.578099560 0.347085520 0.254874180 0.543290030 0.152691380 0.260250040 0.373427890 0.340533630 0.297146180 0.377490080 0.248382320 0.238690980 0.380004330 0.230203870 0.108910300 0.462375150 0.174777240 0.119771540 0.438358960 0.287121680 0.157623000 0.415665060 0.201243960 0.172455810 0.584866440 0.105143170 0.103140420 0.583503450 0.296273760 0.375039780 0.559388440 0.268503170 0.357863200 0.598165970 0.419238340 0.472181440 0.425646180 0.408591660 0.449158180 0.452327910 0.257441570 0.341735560 0.372625500 0.442241690 0.412906500 0.387916860 0.521145710 0.312466580 0.476558910 0.556632350 0.359887760 0.490788550 0.611636570 0.490884830 0.566492300 0.315513160 0.463243010 0.578715510 0.409409760 0.643354270 0.640392260 0.561463180 0.683253160 0.621938750 0.476808500 0.616350870 0.624696090 0.310343740 0.554784120 0.575168030 0.575234660 0.539689500 0.539174060 0.471597680 0.538042630 0.628939670 0.484206010 0.595943700 0.826369020 0.459344240 0.598805100 0.781601650 0.561918020 0.564680320 0.751967150 0.473845670 0.648042880 0.751789960 0.295113850 0.692397480 0.802144450 0.504312130 0.648975230 0.417434210 0.340764250 0.676912330 0.402170850 0.492759980 0.530841730 0.289191000 0.400407300 0.564401050 0.363868260 0.287962870 0.529997380 0.415772690 0.570090650 0.550393290 0.296772260 0.574067630 0.608898340 0.434121260 0.664192440 0.629714620 0.356350720 0.662604490 0.631778430 0.269144040 0.285116900 0.616594830 0.219793170 0.369918270 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) 0.21365975 0.52728133 0.32315536 0.26548659 0.39678963 0.27503826 0.13541583 0.45574121 0.22480066 0.64913404 0.63989794 0.48884916 0.55599909 0.58285819 0.50273195 0.59681433 0.77597997 0.48894705 0.26741137 0.48995042 0.28178066 0.16700996 0.53538979 0.24232672 0.35866524 0.53958995 0.35802142 0.44522345 0.47312657 0.35195172 0.37303445 0.42190623 0.48295426 0.61003011 0.57630560 0.44503121 0.64471483 0.72603500 0.44372286 0.63766380 0.42222118 0.43809742 0.57279129 0.32068622 0.36761536 0.56705385 0.36666209 0.56152226 0.27991157 0.52171325 0.18311908 0.30717151 0.51098181 0.35279879 0.19120362 0.56190670 0.14821964 0.13159657 0.59590523 0.27050196 0.60254788 0.58426568 0.33556958 0.62807470 0.50029834 0.46555689 0.64001797 0.71462284 0.33341537 0.69217452 0.76772397 0.45913825 0.39255020 0.47568787 0.39911915 0.34390623 0.45981295 0.56826064 0.46030315 0.55755026 0.34777084 0.59221097 0.37002022 0.45560618 0.60299943 0.38550320 0.64796513 0.60704830 0.25772565 0.32873049 0.20206279 0.49865703 0.38160691 0.22170987 0.57809956 0.34708552 0.25487418 0.54329003 0.15269138 0.26025004 0.37342789 0.34053363 0.29714618 0.37749008 0.24838232 0.23869098 0.38000433 0.23020387 0.10891030 0.46237515 0.17477724 0.11977154 0.43835896 0.28712168 0.15762300 0.41566506 0.20124396 0.17245581 0.58486644 0.10514317 0.10314042 0.58350345 0.29627376 0.37503978 0.55938844 0.26850317 0.35786320 0.59816597 0.41923834 0.47218144 0.42564618 0.40859166 0.44915818 0.45232791 0.25744157 0.34173556 0.37262550 0.44224169 0.41290650 0.38791686 0.52114571 0.31246658 0.47655891 0.55663235 0.35988776 0.49078855 0.61163657 0.49088483 0.56649230 0.31551316 0.46324301 0.57871551 0.40940976 0.64335427 0.64039226 0.56146318 0.68325316 0.62193875 0.47680850 0.61635087 0.62469609 0.31034374 0.55478412 0.57516803 0.57523466 0.53968950 0.53917406 0.47159768 0.53804263 0.62893967 0.48420601 0.59594370 0.82636902 0.45934424 0.59880510 0.78160165 0.56191802 0.56468032 0.75196715 0.47384567 0.64804288 0.75178996 0.29511385 0.69239748 0.80214445 0.50431213 0.64897523 0.41743421 0.34076425 0.67691233 0.40217085 0.49275998 0.53084173 0.28919100 0.40040730 0.56440105 0.36386826 0.28796287 0.52999738 0.41577269 0.57009065 0.55039329 0.29677226 0.57406763 0.60889834 0.43412126 0.66419244 0.62971462 0.35635072 0.66260449 0.63177843 0.26914404 0.28511690 0.61659483 0.21979317 0.36991827 position of ions in cartesian coordinates (Angst): 6.40979250 10.54562660 4.84733040 7.96459770 7.93579260 4.12557390 4.06247490 9.11482420 3.37200990 19.47402120 12.79795880 7.33273740 16.67997270 11.65716380 7.54097925 17.90442990 15.51959940 7.33420575 8.02234110 9.79900840 4.22670990 5.01029880 10.70779580 3.63490080 10.75995720 10.79179900 5.37032130 13.35670350 9.46253140 5.27927580 11.19103350 8.43812460 7.24431390 18.30090330 11.52611200 6.67546815 19.34144490 14.52070000 6.65584290 19.12991400 8.44442360 6.57146130 17.18373870 6.41372440 5.51423040 17.01161550 7.33324180 8.42283390 8.39734710 10.43426500 2.74678620 9.21514530 10.21963620 5.29198185 5.73610860 11.23813400 2.22329460 3.94789710 11.91810460 4.05752940 18.07643640 11.68531360 5.03354370 18.84224100 10.00596680 6.98335335 19.20053910 14.29245680 5.00123055 20.76523560 15.35447940 6.88707375 11.77650600 9.51375740 5.98678725 10.31718690 9.19625900 8.52390960 13.80909450 11.15100520 5.21656260 17.76632910 7.40040440 6.83409270 18.08998290 7.71006400 9.71947695 18.21144900 5.15451300 4.93095735 6.06188370 9.97314060 5.72410365 6.65129610 11.56199120 5.20628280 7.64622540 10.86580060 2.29037070 7.80750120 7.46855780 5.10800445 8.91438540 7.54980160 3.72573480 7.16072940 7.60008660 3.45305805 3.26730900 9.24750300 2.62165860 3.59314620 8.76717920 4.30682520 4.72869000 8.31330120 3.01865940 5.17367430 11.69732880 1.57714755 3.09421260 11.67006900 4.44410640 11.25119340 11.18776880 4.02754755 10.73589600 11.96331940 6.28857510 14.16544320 8.51292360 6.12887490 13.47474540 9.04655820 3.86162355 10.25206680 7.45251000 6.63362535 12.38719500 7.75833720 7.81718565 9.37399740 9.53117820 8.34948525 10.79663280 9.81577100 9.17454855 14.72654490 11.32984600 4.73269740 13.89729030 11.57431020 6.14114640 19.30062810 12.80784520 8.42194770 20.49759480 12.43877500 7.15212750 18.49052610 12.49392180 4.65515610 16.64352360 11.50336060 8.62851990 16.19068500 10.78348120 7.07396520 16.14127890 12.57879340 7.26309015 17.87831100 16.52738040 6.89016360 17.96415300 15.63203300 8.42877030 16.94040960 15.03934300 7.10768505 19.44128640 15.03579920 4.42670775 20.77192440 16.04288900 7.56468195 19.46925690 8.34868420 5.11146375 20.30736990 8.04341700 7.39139970 15.92525190 5.78382000 6.00610950 16.93203150 7.27736520 4.31944305 15.89992140 8.31545380 8.55135975 16.51179870 5.93544520 8.61101445 18.26695020 8.68242520 9.96288660 18.89143860 7.12701440 9.93906735 18.95335290 5.38288080 4.27675350 18.49784490 4.39586340 5.54877405 -------------------------------------------------------------------------------------------------------- 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 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2385 Maximum index for augmentation-charges 1427 (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) : 0.1448632E+04 (-0.4422025E+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 = 14612.30256931 -Hartree energ DENC = -20129.43261813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03791254 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02363058 eigenvalues EBANDS = -1104.14964896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.63179754 eV energy without entropy = 1448.60816696 energy(sigma->0) = 1448.62392068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217489E+04 (-0.1140354E+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 = 14612.30256931 -Hartree energ DENC = -20129.43261813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03791254 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06107920 eigenvalues EBANDS = -2321.67593585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.14295927 eV energy without entropy = 231.08188007 energy(sigma->0) = 231.12259954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5926932E+03 (-0.5894873E+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 = 14612.30256931 -Hartree energ DENC = -20129.43261813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03791254 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02275152 eigenvalues EBANDS = -2914.33076933 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.55020188 eV energy without entropy = -361.57295341 energy(sigma->0) = -361.55778573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7146907E+02 (-0.7122167E+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 = 14612.30256931 -Hartree energ DENC = -20129.43261813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03791254 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03839245 eigenvalues EBANDS = -2985.81547851 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.01927015 eV energy without entropy = -433.05766260 energy(sigma->0) = -433.03206763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1654261E+01 (-0.1651347E+01) number of electron 184.0000163 magnetization augmentation part 8.2693879 magnetization Broyden mixing: rms(total) = 0.42626E+01 rms(broyden)= 0.42602E+01 rms(prec ) = 0.44224E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20129.43261813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03791254 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03895684 eigenvalues EBANDS = -2987.47030354 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.67353078 eV energy without entropy = -434.71248762 energy(sigma->0) = -434.68651640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586733E+02 (-0.1473496E+02) number of electron 184.0000137 magnetization augmentation part 6.3768347 magnetization Broyden mixing: rms(total) = 0.20796E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20557.66481077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.29233527 PAW double counting = 10140.35335710 -9994.85658216 entropy T*S EENTRO = 0.04300855 eigenvalues EBANDS = -2533.51778157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.80619868 eV energy without entropy = -388.84920723 energy(sigma->0) = -388.82053486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3459086E+01 (-0.1338294E+01) number of electron 184.0000136 magnetization augmentation part 6.0871805 magnetization Broyden mixing: rms(total) = 0.10386E+01 rms(broyden)= 0.10384E+01 rms(prec ) = 0.10637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2900 1.2900 1.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20700.64307941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.49051053 PAW double counting = 15053.75825115 -14908.98090233 entropy T*S EENTRO = 0.02534388 eigenvalues EBANDS = -2394.54151121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.34711249 eV energy without entropy = -385.37245636 energy(sigma->0) = -385.35556044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1454188E+01 (-0.2215347E+00) number of electron 184.0000136 magnetization augmentation part 6.1815322 magnetization Broyden mixing: rms(total) = 0.43187E+00 rms(broyden)= 0.43180E+00 rms(prec ) = 0.45120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 2.2581 1.0708 1.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20774.16253929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.47883870 PAW double counting = 17291.21726003 -17146.65286846 entropy T*S EENTRO = 0.03550674 eigenvalues EBANDS = -2323.35339759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89292496 eV energy without entropy = -383.92843170 energy(sigma->0) = -383.90476054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5561906E+00 (-0.1265708E+00) number of electron 184.0000136 magnetization augmentation part 6.1574732 magnetization Broyden mixing: rms(total) = 0.11899E+00 rms(broyden)= 0.11887E+00 rms(prec ) = 0.13876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3310 2.2985 1.0977 0.9639 0.9639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20856.21911552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55515254 PAW double counting = 18962.49075690 -18818.22190846 entropy T*S EENTRO = 0.03251907 eigenvalues EBANDS = -2244.51841383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33673440 eV energy without entropy = -383.36925346 energy(sigma->0) = -383.34757409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5289931E-01 (-0.3648036E-01) number of electron 184.0000136 magnetization augmentation part 6.1444687 magnetization Broyden mixing: rms(total) = 0.94234E-01 rms(broyden)= 0.94085E-01 rms(prec ) = 0.11091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2071 2.3105 1.1557 0.9477 0.8109 0.8109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20876.02301955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10392565 PAW double counting = 19056.36997879 -18912.07621721 entropy T*S EENTRO = 0.03600825 eigenvalues EBANDS = -2225.23878593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28383509 eV energy without entropy = -383.31984334 energy(sigma->0) = -383.29583784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3699147E-01 (-0.7137635E-02) number of electron 184.0000136 magnetization augmentation part 6.1427003 magnetization Broyden mixing: rms(total) = 0.75102E-01 rms(broyden)= 0.74997E-01 rms(prec ) = 0.91364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2165 2.2355 1.4207 1.1352 1.1352 0.9011 0.4713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20884.98860867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28707330 PAW double counting = 19074.06055475 -18929.73866105 entropy T*S EENTRO = 0.05048471 eigenvalues EBANDS = -2216.46196157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24684362 eV energy without entropy = -383.29732834 energy(sigma->0) = -383.26367186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2143478E-01 (-0.6763553E-02) number of electron 184.0000135 magnetization augmentation part 6.1461265 magnetization Broyden mixing: rms(total) = 0.90146E-01 rms(broyden)= 0.89941E-01 rms(prec ) = 0.10266E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 2.0397 2.0397 1.0837 1.0837 0.7274 0.7274 0.3607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20902.09661622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54401029 PAW double counting = 19056.21871176 -18911.83342514 entropy T*S EENTRO = 0.05116154 eigenvalues EBANDS = -2199.65352598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22540885 eV energy without entropy = -383.27657039 energy(sigma->0) = -383.24246269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1704389E-01 (-0.2563217E-02) number of electron 184.0000136 magnetization augmentation part 6.1420406 magnetization Broyden mixing: rms(total) = 0.52827E-01 rms(broyden)= 0.52593E-01 rms(prec ) = 0.65616E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 2.2830 2.2830 1.0823 1.0823 0.8432 0.8432 0.3957 0.3957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20911.75434743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71385075 PAW double counting = 19051.69639677 -18907.28983041 entropy T*S EENTRO = 0.05346420 eigenvalues EBANDS = -2190.17217375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20836496 eV energy without entropy = -383.26182916 energy(sigma->0) = -383.22618636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5848256E-02 (-0.3960252E-02) number of electron 184.0000135 magnetization augmentation part 6.1382702 magnetization Broyden mixing: rms(total) = 0.55138E-01 rms(broyden)= 0.54981E-01 rms(prec ) = 0.65069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1356 2.4475 2.4475 1.0730 1.0730 0.9142 0.9142 0.6209 0.3649 0.3649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20923.99488119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91646956 PAW double counting = 19044.74426090 -18900.31484158 entropy T*S EENTRO = 0.04887858 eigenvalues EBANDS = -2178.14667789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20251670 eV energy without entropy = -383.25139528 energy(sigma->0) = -383.21880956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2055006E-02 (-0.1896472E-02) number of electron 184.0000136 magnetization augmentation part 6.1389214 magnetization Broyden mixing: rms(total) = 0.40050E-01 rms(broyden)= 0.39879E-01 rms(prec ) = 0.48180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 2.7450 2.7450 1.1557 1.1557 0.9738 0.9320 0.9320 0.3511 0.3511 0.3021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20932.33049904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02756856 PAW double counting = 19030.86497792 -18886.42087030 entropy T*S EENTRO = 0.05153387 eigenvalues EBANDS = -2169.93744760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20046169 eV energy without entropy = -383.25199556 energy(sigma->0) = -383.21763965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1344440E-02 (-0.1139142E-02) number of electron 184.0000135 magnetization augmentation part 6.1361323 magnetization Broyden mixing: rms(total) = 0.19271E-01 rms(broyden)= 0.19176E-01 rms(prec ) = 0.25475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 3.2779 2.4969 1.1810 1.1810 1.1439 0.9331 0.9331 0.8248 0.3630 0.3630 0.2889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20944.21375462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17603533 PAW double counting = 19012.63278890 -18868.17148481 entropy T*S EENTRO = 0.04943353 eigenvalues EBANDS = -2158.21909937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20180613 eV energy without entropy = -383.25123966 energy(sigma->0) = -383.21828398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7435652E-02 (-0.3929004E-03) number of electron 184.0000135 magnetization augmentation part 6.1352755 magnetization Broyden mixing: rms(total) = 0.17428E-01 rms(broyden)= 0.17405E-01 rms(prec ) = 0.21834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 3.6624 2.5025 1.3527 1.3527 0.9577 0.9577 1.0470 1.0470 0.7476 0.3511 0.3511 0.3130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20951.57465115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24757107 PAW double counting = 19005.12961665 -18860.66464436 entropy T*S EENTRO = 0.04918003 eigenvalues EBANDS = -2150.94058894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20924179 eV energy without entropy = -383.25842182 energy(sigma->0) = -383.22563513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1147928E-01 (-0.2483829E-03) number of electron 184.0000135 magnetization augmentation part 6.1351473 magnetization Broyden mixing: rms(total) = 0.93125E-02 rms(broyden)= 0.92636E-02 rms(prec ) = 0.12122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 4.7066 2.4225 2.3387 0.9296 0.9296 1.1112 1.1112 1.0617 1.0050 0.7170 0.3539 0.3539 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20959.53592091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28947918 PAW double counting = 18989.40544177 -18844.93501919 entropy T*S EENTRO = 0.04982037 eigenvalues EBANDS = -2143.03879719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22072107 eV energy without entropy = -383.27054144 energy(sigma->0) = -383.23732786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9293786E-02 (-0.1923319E-03) number of electron 184.0000136 magnetization augmentation part 6.1356245 magnetization Broyden mixing: rms(total) = 0.51245E-02 rms(broyden)= 0.51075E-02 rms(prec ) = 0.66233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 5.4297 2.5117 2.5117 1.1613 1.1613 1.1057 0.9848 0.9848 0.8984 0.8984 0.7432 0.3539 0.3539 0.3099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20965.60156246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31917663 PAW double counting = 18984.53276442 -18840.06069733 entropy T*S EENTRO = 0.04989489 eigenvalues EBANDS = -2137.01386590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23001486 eV energy without entropy = -383.27990974 energy(sigma->0) = -383.24664648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6566169E-02 (-0.7896213E-04) number of electron 184.0000136 magnetization augmentation part 6.1355298 magnetization Broyden mixing: rms(total) = 0.45350E-02 rms(broyden)= 0.45323E-02 rms(prec ) = 0.54365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 5.6507 2.5511 2.5511 1.2687 1.2687 1.0911 1.0265 1.0265 0.9098 0.9098 0.6896 0.6896 0.3539 0.3539 0.3101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20967.64935937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32303442 PAW double counting = 18986.55038066 -18842.07893488 entropy T*S EENTRO = 0.04988977 eigenvalues EBANDS = -2134.97586652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23658103 eV energy without entropy = -383.28647080 energy(sigma->0) = -383.25321095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4160136E-02 (-0.1746368E-04) number of electron 184.0000136 magnetization augmentation part 6.1352705 magnetization Broyden mixing: rms(total) = 0.40201E-02 rms(broyden)= 0.40155E-02 rms(prec ) = 0.48205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4808 6.5104 3.0392 2.3853 1.6992 1.3319 1.3319 1.0525 1.0525 0.9317 0.9317 0.8717 0.7683 0.7683 0.3540 0.3540 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20968.38396950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32130210 PAW double counting = 18991.65880305 -18847.18750156 entropy T*S EENTRO = 0.05002160 eigenvalues EBANDS = -2134.24367177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24074116 eV energy without entropy = -383.29076277 energy(sigma->0) = -383.25741503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5946980E-02 (-0.3567152E-04) number of electron 184.0000136 magnetization augmentation part 6.1351818 magnetization Broyden mixing: rms(total) = 0.14357E-02 rms(broyden)= 0.14288E-02 rms(prec ) = 0.19316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5385 7.1915 3.4095 2.3177 2.3177 1.1850 1.1850 1.0630 1.0630 0.9364 0.9364 1.1174 0.9627 0.7255 0.7255 0.3540 0.3540 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20969.46616880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31270737 PAW double counting = 18996.34261830 -18851.87032771 entropy T*S EENTRO = 0.04984334 eigenvalues EBANDS = -2133.15963556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24668814 eV energy without entropy = -383.29653148 energy(sigma->0) = -383.26330259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2674619E-02 (-0.1390301E-04) number of electron 184.0000136 magnetization augmentation part 6.1351474 magnetization Broyden mixing: rms(total) = 0.20177E-02 rms(broyden)= 0.20129E-02 rms(prec ) = 0.22919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5592 7.4601 3.7009 2.3728 2.3728 1.3528 1.3528 1.0492 1.0492 1.0726 1.0726 0.9229 0.9229 0.8761 0.7630 0.7061 0.3540 0.3540 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20969.81043344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30846218 PAW double counting = 18997.62480060 -18853.15222869 entropy T*S EENTRO = 0.04981534 eigenvalues EBANDS = -2132.81405365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24936276 eV energy without entropy = -383.29917810 energy(sigma->0) = -383.26596787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1357269E-02 (-0.5472308E-05) number of electron 184.0000136 magnetization augmentation part 6.1351301 magnetization Broyden mixing: rms(total) = 0.11125E-02 rms(broyden)= 0.11079E-02 rms(prec ) = 0.13544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6218 7.8353 4.3208 2.5234 2.5234 1.6252 1.3203 1.3203 1.0172 1.0172 0.9332 0.9332 1.0455 1.0455 0.8859 0.7247 0.7247 0.3540 0.3540 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20969.91268765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30569209 PAW double counting = 18997.10693456 -18852.63441985 entropy T*S EENTRO = 0.04991082 eigenvalues EBANDS = -2132.71042491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25072003 eV energy without entropy = -383.30063085 energy(sigma->0) = -383.26735697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9906642E-03 (-0.5464966E-05) number of electron 184.0000136 magnetization augmentation part 6.1350483 magnetization Broyden mixing: rms(total) = 0.87201E-03 rms(broyden)= 0.86925E-03 rms(prec ) = 0.97572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6268 7.9969 4.6940 2.5948 2.5948 1.8571 1.3143 1.3143 1.0150 1.0150 1.0748 1.0748 0.9135 0.9135 0.8464 0.8464 0.7265 0.7265 0.3540 0.3540 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20969.99545953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30469618 PAW double counting = 18996.70379160 -18852.23139749 entropy T*S EENTRO = 0.04986305 eigenvalues EBANDS = -2132.62747942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25171069 eV energy without entropy = -383.30157374 energy(sigma->0) = -383.26833171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2631935E-03 (-0.6346448E-06) number of electron 184.0000135 magnetization augmentation part 6.1350304 magnetization Broyden mixing: rms(total) = 0.65759E-03 rms(broyden)= 0.65500E-03 rms(prec ) = 0.74927E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6707 8.3442 5.0499 2.6864 2.6864 2.0126 1.3378 1.3378 1.0868 1.0868 1.0999 1.0999 0.9246 0.9246 1.0222 1.0222 0.8865 0.7291 0.7291 0.3540 0.3540 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20970.01500768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30434909 PAW double counting = 18996.42613779 -18851.95373116 entropy T*S EENTRO = 0.04980921 eigenvalues EBANDS = -2132.60780604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25197389 eV energy without entropy = -383.30178310 energy(sigma->0) = -383.26857696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2162007E-03 (-0.1087197E-05) number of electron 184.0000135 magnetization augmentation part 6.1350922 magnetization Broyden mixing: rms(total) = 0.54228E-03 rms(broyden)= 0.54115E-03 rms(prec ) = 0.60629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6639 8.4187 5.3861 2.7943 2.4891 1.9408 1.9408 1.2221 1.0138 1.0138 1.1100 1.1100 1.0296 1.0296 0.9299 0.9299 0.8929 0.8929 0.7219 0.7219 0.3540 0.3540 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20970.03897384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30387774 PAW double counting = 18996.15771287 -18851.68520409 entropy T*S EENTRO = 0.04981084 eigenvalues EBANDS = -2132.58368852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25219009 eV energy without entropy = -383.30200093 energy(sigma->0) = -383.26879370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5718373E-04 (-0.1851467E-06) number of electron 184.0000136 magnetization augmentation part 6.1350730 magnetization Broyden mixing: rms(total) = 0.29198E-03 rms(broyden)= 0.29155E-03 rms(prec ) = 0.33250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6791 8.5105 5.5130 2.8086 2.6757 2.0003 2.0003 1.1964 1.1964 1.3087 1.3087 0.9907 0.9907 0.9291 0.9291 1.0127 1.0127 0.8777 0.8777 0.7315 0.7315 0.3540 0.3540 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20970.04843081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30403980 PAW double counting = 18996.44482182 -18851.97243289 entropy T*S EENTRO = 0.04982752 eigenvalues EBANDS = -2132.57434762 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25224727 eV energy without entropy = -383.30207480 energy(sigma->0) = -383.26885645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.7560649E-04 (-0.2741877E-06) number of electron 184.0000136 magnetization augmentation part 6.1350508 magnetization Broyden mixing: rms(total) = 0.15364E-03 rms(broyden)= 0.15212E-03 rms(prec ) = 0.18037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6976 8.5180 5.8924 3.2374 2.5776 2.0013 2.0013 1.4363 1.4363 1.1555 1.1555 1.0173 1.0173 0.9284 0.9284 1.1061 1.0067 1.0067 0.9243 0.9243 0.7273 0.7273 0.3540 0.3540 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20970.05899005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30396352 PAW double counting = 18996.23116745 -18851.75880621 entropy T*S EENTRO = 0.04984401 eigenvalues EBANDS = -2132.56377651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25232288 eV energy without entropy = -383.30216689 energy(sigma->0) = -383.26893755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4148525E-04 (-0.1413527E-06) number of electron 184.0000136 magnetization augmentation part 6.1350644 magnetization Broyden mixing: rms(total) = 0.12426E-03 rms(broyden)= 0.12419E-03 rms(prec ) = 0.14104E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7158 8.6387 6.1463 3.7044 2.5275 2.3800 1.7323 1.7323 1.1943 1.1943 1.3062 1.3062 0.9835 0.9835 0.9246 0.9246 1.0078 1.0078 0.3100 0.3540 0.3540 0.9988 0.8657 0.8657 0.7257 0.7257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20970.06489767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30392355 PAW double counting = 18996.11870576 -18851.64628982 entropy T*S EENTRO = 0.04984282 eigenvalues EBANDS = -2132.55792390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25236436 eV energy without entropy = -383.30220718 energy(sigma->0) = -383.26897864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2114945E-04 (-0.7216202E-07) number of electron 184.0000136 magnetization augmentation part 6.1350677 magnetization Broyden mixing: rms(total) = 0.97477E-04 rms(broyden)= 0.97421E-04 rms(prec ) = 0.11053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7455 8.7144 6.4740 4.1137 2.5719 2.5719 1.7557 1.4878 1.4878 1.2186 1.2186 1.3314 1.3314 1.0129 1.0129 0.9275 0.9275 1.0327 1.0327 0.3100 0.3540 0.3540 0.9103 0.9103 0.8640 0.7279 0.7279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20970.07391988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30403919 PAW double counting = 18996.13391056 -18851.66148925 entropy T*S EENTRO = 0.04984171 eigenvalues EBANDS = -2132.54904276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25238551 eV energy without entropy = -383.30222722 energy(sigma->0) = -383.26899942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1274519E-04 (-0.5769573E-07) number of electron 184.0000136 magnetization augmentation part 6.1350669 magnetization Broyden mixing: rms(total) = 0.61937E-04 rms(broyden)= 0.61780E-04 rms(prec ) = 0.68081E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7716 8.8222 6.7431 4.4909 2.6212 2.6212 2.0661 2.0661 1.2101 1.2101 1.2433 1.2433 0.3100 0.3540 0.3540 1.0048 1.0048 0.9266 0.9266 1.1834 1.0445 1.0445 1.0602 1.0602 0.8832 0.8832 0.7272 0.7272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20970.07954670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30409750 PAW double counting = 18996.19598612 -18851.72357153 entropy T*S EENTRO = 0.04983726 eigenvalues EBANDS = -2132.54347581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25239826 eV energy without entropy = -383.30223552 energy(sigma->0) = -383.26901068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7707768E-05 (-0.2747947E-07) number of electron 184.0000136 magnetization augmentation part 6.1350669 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14612.30256931 -Hartree energ DENC = -20970.08242068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30410352 PAW double counting = 18996.21120355 -18851.73878955 entropy T*S EENTRO = 0.04983916 eigenvalues EBANDS = -2132.54061688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25240597 eV energy without entropy = -383.30224513 energy(sigma->0) = -383.26901902 -------------------------------------------------------------------------------------------------------- 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 -57.5380 2 -57.3815 3 -57.9430 4 -57.6423 5 -57.5346 6 -58.0530 7 -93.0128 8 -93.4721 9 -92.9582 10 -92.7320 11 -92.7908 12 -93.1359 13 -93.6130 14 -93.1808 15 -92.8237 16 -92.8775 17 -79.3257 18 -79.6358 19 -80.4011 20 -80.2058 21 -79.5628 22 -79.8675 23 -80.5164 24 -80.3066 25 -71.9651 26 -72.2873 27 -72.0942 28 -72.0058 29 -72.2473 30 -72.3398 31 -41.6730 32 -41.5738 33 -43.3946 34 -41.1868 35 -41.1409 36 -41.2447 37 -41.7410 38 -41.7746 39 -41.7067 40 -44.7068 41 -44.6543 42 -39.6359 43 -39.7321 44 -39.6594 45 -39.8002 46 -39.6941 47 -39.8310 48 -42.9812 49 -42.9771 50 -42.4065 51 -42.7520 52 -41.8384 53 -41.7512 54 -43.5546 55 -41.4407 56 -41.3649 57 -41.4449 58 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-5.8277 2.00029 89 -5.4661 2.06640 90 -5.4295 2.03223 91 -5.4102 1.99585 92 -5.3796 1.90518 93 -0.8366 -0.00000 94 -0.7444 -0.00000 95 -0.4089 -0.00000 96 -0.3188 -0.00000 97 -0.2094 -0.00000 98 -0.1102 -0.00000 99 -0.0349 -0.00000 100 -0.0186 -0.00000 101 0.1599 0.00000 102 0.2392 0.00000 103 0.2499 0.00000 104 0.3382 0.00000 105 0.3896 0.00000 106 0.3995 0.00000 107 0.5022 0.00000 108 0.5261 0.00000 109 0.5446 0.00000 110 0.6169 0.00000 111 0.6272 0.00000 112 0.6674 0.00000 113 0.6926 0.00000 114 0.7093 0.00000 115 0.7646 0.00000 116 0.7871 0.00000 117 0.8038 0.00000 118 0.8249 0.00000 119 0.8444 0.00000 120 0.8714 0.00000 121 0.9055 0.00000 122 0.9206 0.00000 123 0.9595 0.00000 124 1.0476 0.00000 125 1.0744 0.00000 126 1.0798 0.00000 127 1.1084 0.00000 128 1.1131 0.00000 129 1.1506 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.533 17.994 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429 -0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.010 -0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003 0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.630 total augmentation occupancy for first ion, spin component: 1 7.270 -3.083 0.096 0.198 -0.035 0.014 0.031 -0.006 -3.083 1.335 -0.073 -0.157 0.034 -0.008 -0.017 0.004 0.096 -0.073 1.592 -0.000 -0.006 0.138 -0.003 0.006 0.198 -0.157 -0.000 1.587 0.002 -0.003 0.131 -0.002 -0.035 0.034 -0.006 0.002 1.605 0.006 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4875.88581 4175.81271 5560.59123 636.75906 -467.97639 1275.00729 Hartree 6857.20103 6298.91542 7813.96601 557.10691 -401.30056 1246.57825 E(xc) -723.87884 -724.21637 -724.07427 0.20727 -0.32012 -0.11756 Local -13721.14694-12465.07043-15345.54910 -1190.04534 849.48363 -2525.48323 n-local -64.92508 -61.45584 -63.05373 -0.90681 0.63793 -2.45870 augment 10.78063 10.16702 9.95630 -0.28731 1.35645 0.03786 Kinetic 2745.59286 2742.49867 2723.61053 -1.88991 18.73191 7.35122 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.7277765 -10.5860851 -11.7902867 0.9438598 0.6128465 0.9151268 in kB -1.3756965 -1.8845317 -2.0989033 0.1680256 0.1090988 0.1629106 external PRESSURE = -1.7863772 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.998E+02 -.320E+02 -.106E+03 -.987E+02 0.307E+02 0.103E+03 -.110E+01 0.129E+01 0.329E+01 0.328E-04 -.200E-04 0.430E-04 0.589E+02 0.183E+03 0.269E+02 -.586E+02 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-.278E+02 -.572E+02 -.567E+02 0.289E+02 0.640E+02 0.585E+02 -.118E+01 -.685E+01 -.179E+01 0.922E-05 0.844E-04 0.345E-05 -.760E+02 0.578E+02 -.464E+02 0.817E+02 -.620E+02 0.480E+02 -.566E+01 0.419E+01 -.164E+01 0.671E-04 -.461E-04 -.718E-05 -.711E+02 0.113E+02 0.647E+02 0.764E+02 -.972E+01 -.695E+02 -.522E+01 -.160E+01 0.476E+01 0.374E-04 0.339E-04 -.202E-04 -.353E+02 0.835E+02 -.326E+02 0.372E+02 -.888E+02 0.368E+02 -.193E+01 0.537E+01 -.427E+01 0.924E-05 -.135E-04 0.354E-04 ----------------------------------------------------------------------------------------------- 0.307E+02 -.530E+02 -.346E+02 0.682E-12 -.568E-13 0.178E-12 -.306E+02 0.530E+02 0.346E+02 -.170E-03 -.234E-03 -.806E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.40979 10.54563 4.84733 0.009547 -0.030598 -0.000512 7.96460 7.93579 4.12557 -0.006134 -0.031045 0.008881 4.06247 9.11482 3.37201 -0.007171 -0.007257 -0.005715 19.47402 12.79796 7.33274 0.182371 0.047216 0.041250 16.67997 11.65716 7.54098 -0.451049 -0.284791 -0.320554 17.90443 15.51960 7.33421 0.024884 -0.033069 -0.022761 8.02234 9.79901 4.22671 0.067311 -0.003322 -0.011478 5.01030 10.70780 3.63490 -0.002334 -0.011176 0.056802 10.75996 10.79180 5.37032 -0.098798 0.002606 -0.128621 13.35670 9.46253 5.27928 0.323724 0.326964 0.270570 11.19103 8.43812 7.24431 -0.041707 -0.065631 -0.138631 18.30090 11.52611 6.67547 -0.039400 0.022930 -0.225244 19.34144 14.52070 6.65584 0.028367 0.029068 0.006719 19.12991 8.44442 6.57146 0.100626 -0.027813 -0.160854 17.18374 6.41372 5.51423 -0.187313 0.064473 -0.276425 17.01162 7.33324 8.42283 0.245649 -0.129826 0.222003 8.39735 10.43426 2.74679 0.036524 0.003727 0.006930 9.21515 10.21964 5.29198 -0.152958 -0.008712 0.002272 5.73611 11.23813 2.22329 -0.036246 0.044356 -0.091667 3.94790 11.91810 4.05753 -0.089540 0.066715 0.023877 18.07644 11.68531 5.03354 0.120456 0.093529 0.167001 18.84224 10.00597 6.98335 0.108280 -0.020252 0.055065 19.20054 14.29246 5.00123 0.032851 0.011670 0.037675 20.76524 15.35448 6.88707 -0.002309 -0.024587 -0.128880 11.77651 9.51376 5.98679 -0.124040 -0.119963 -0.006635 10.31719 9.19626 8.52391 0.105269 0.021082 0.022974 13.80909 11.15101 5.21656 1.381699 -0.109271 -0.280674 17.76633 7.40040 6.83409 0.033277 0.124510 0.145423 18.08998 7.71006 9.71948 -0.182065 0.097756 -0.091680 18.21145 5.15451 4.93096 -0.013126 -0.084413 0.162520 6.06188 9.97314 5.72410 -0.006110 0.015135 0.018748 6.65130 11.56199 5.20628 -0.017965 -0.004505 0.000152 7.64623 10.86580 2.29037 -0.026168 -0.005811 0.000292 7.80750 7.46856 5.10800 -0.018505 0.001216 0.045062 8.91439 7.54980 3.72573 0.006412 0.014551 -0.020581 7.16073 7.60009 3.45306 -0.003176 -0.008829 -0.012846 3.26731 9.24750 2.62166 0.006329 -0.021095 0.005137 3.59315 8.76718 4.30683 0.011690 0.005201 -0.024122 4.72869 8.31330 3.01866 -0.014261 -0.002128 -0.001844 5.17367 11.69733 1.57715 0.046570 -0.038573 0.056220 3.09421 11.67007 4.44411 0.031999 -0.010318 -0.013753 11.25119 11.18777 4.02755 -0.070416 0.000253 -0.068382 10.73590 11.96332 6.28858 0.006545 0.031735 0.057958 14.16544 8.51292 6.12887 -0.025974 0.117161 -0.123927 13.47475 9.04656 3.86162 -0.154765 -0.222963 -0.180507 10.25207 7.45251 6.63363 -0.008614 -0.022093 0.066361 12.38719 7.75834 7.81719 -0.019152 0.016660 0.022760 9.37400 9.53118 8.34949 -0.086039 0.010776 -0.017662 10.79663 9.81577 9.17455 0.000164 -0.020755 -0.003157 14.72654 11.32985 4.73270 -0.985555 -0.094834 0.316236 13.89729 11.57431 6.14115 -0.037836 0.120725 0.119338 19.30063 12.80785 8.42195 0.162668 0.063878 0.033456 20.49759 12.43877 7.15213 0.179523 0.088483 0.053455 18.49053 12.49392 4.65516 -0.131854 -0.115654 0.113726 16.64352 11.50336 8.62852 0.192877 0.085951 -0.058649 16.19069 10.78348 7.07397 -0.541063 0.157837 0.163613 16.14128 12.57879 7.26309 -0.047816 -0.171956 0.085753 17.87831 16.52738 6.89016 0.018107 -0.008995 0.012732 17.96415 15.63203 8.42877 0.018774 0.003263 -0.022606 16.94041 15.03934 7.10769 0.021036 -0.023049 -0.007634 19.44129 15.03580 4.42671 0.000375 0.021636 -0.024658 20.77192 16.04289 7.56468 0.020434 0.138272 0.102818 19.46926 8.34868 5.11146 -0.013739 -0.021429 0.104762 20.30737 8.04342 7.39140 0.005538 -0.064882 0.001813 15.92525 5.78382 6.00611 0.009097 -0.012928 0.020717 16.93203 7.27737 4.31944 0.018591 -0.045832 0.067138 15.89992 8.31545 8.55136 -0.036515 0.030936 -0.053878 16.51180 5.93545 8.61101 0.004081 0.080298 -0.035110 18.26695 8.68243 9.96289 0.005155 -0.069454 0.003137 18.89144 7.12701 9.93907 0.048699 -0.026387 -0.010072 18.95335 5.38288 4.27675 0.077636 0.014074 -0.073508 18.49784 4.39586 5.54877 -0.013424 0.029552 -0.058122 ----------------------------------------------------------------------------------- total drift: 0.004902 -0.011457 0.011802 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2524059658 eV energy without entropy= -383.3022451301 energy(sigma->0) = -383.26901902 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.179 2 0.672 1.506 0.017 2.195 3 0.672 1.504 0.017 2.192 4 0.673 1.506 0.013 2.193 5 0.673 1.513 0.017 2.202 6 0.671 1.502 0.017 2.190 7 0.667 0.961 0.334 1.962 8 0.673 0.961 0.320 1.954 9 0.679 0.965 0.269 1.914 10 0.683 0.985 0.234 1.902 11 0.679 0.982 0.235 1.896 12 0.668 0.976 0.345 1.989 13 0.672 0.959 0.318 1.949 14 0.673 0.965 0.276 1.913 15 0.679 0.983 0.238 1.900 16 0.679 0.976 0.234 1.889 17 1.243 2.951 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.204 20 1.244 2.946 0.010 4.201 21 1.244 2.942 0.010 4.196 22 1.234 2.983 0.004 4.221 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.011 4.202 25 0.974 2.201 0.006 3.181 26 0.964 2.233 0.014 3.212 27 0.980 2.188 0.015 3.182 28 0.975 2.197 0.006 3.178 29 0.960 2.239 0.014 3.213 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 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 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 0.153 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 0.153 0.003 0.000 0.157 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 0.147 0.006 0.000 0.153 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.163 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 0.151 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 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 0.166 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.78 3.04 91.94 total amount of memory used by VASP MPI-rank0 563005. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 717.121 User time (sec): 645.775 System time (sec): 71.346 Elapsed time (sec): 719.229 Maximum memory used (kb): 1303568. Average memory used (kb): N/A Minor page faults: 385498 Major page faults: 0 Voluntary context switches: 12707