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 01:22:55 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.551 0.581 0.492- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.268- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72 27 0.469 0.555 0.362- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.544 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.294- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.471 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.474 0.577 0.422- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.564- 5 1.10 56 0.530 0.544 0.461- 5 1.10 57 0.536 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.50 64 0.677 0.402 0.494- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212882180 0.527290940 0.322454210 0.264848990 0.397123040 0.273613050 0.134654540 0.456045240 0.223731380 0.647377560 0.638580710 0.490160570 0.551327650 0.581095540 0.492439300 0.597380930 0.775654960 0.490088410 0.266812420 0.490305090 0.280677060 0.166198700 0.535751960 0.241462460 0.358276430 0.539486350 0.356729130 0.447127500 0.474812180 0.357004380 0.372612310 0.422412720 0.481226980 0.608023520 0.574803610 0.442559710 0.644964960 0.725211020 0.445357780 0.638106620 0.422083550 0.438672460 0.573302460 0.320577380 0.368321380 0.568015740 0.366584440 0.562967470 0.279416380 0.523375370 0.182864600 0.306789310 0.510591920 0.351604650 0.190668180 0.561623200 0.147200230 0.130850450 0.596849190 0.268402200 0.605378240 0.583034860 0.332790700 0.627526890 0.499972200 0.466579920 0.640617130 0.714425090 0.334868980 0.692579760 0.766554630 0.461006250 0.392957440 0.476563320 0.398391120 0.343505320 0.460188630 0.566561200 0.468512860 0.554828990 0.362252650 0.592832560 0.369929240 0.456944550 0.603359690 0.385343670 0.650137390 0.608234350 0.257962080 0.330932230 0.201281250 0.498665280 0.380921930 0.220736620 0.578114840 0.346624420 0.253900870 0.543500870 0.152091570 0.259700450 0.374124750 0.339444370 0.296570140 0.378074990 0.246872440 0.238075860 0.380010010 0.228932110 0.108139690 0.462252920 0.173672340 0.119117100 0.438306910 0.285919530 0.157061290 0.416245650 0.200103840 0.172184490 0.584707520 0.103969710 0.102465910 0.584532910 0.294482090 0.374655940 0.559468950 0.266877830 0.357146930 0.598319270 0.417741240 0.471482970 0.422812350 0.409979490 0.449578380 0.457554700 0.260551830 0.341171990 0.373233230 0.440856920 0.412115380 0.388134100 0.520387190 0.311901070 0.476678610 0.555591580 0.359512090 0.490586660 0.610523770 0.492181570 0.569586690 0.317738890 0.474387760 0.576958900 0.422148470 0.643186390 0.640070420 0.563235010 0.681415870 0.619806130 0.477749740 0.617830510 0.625313310 0.310857360 0.551089190 0.571040520 0.564352460 0.529849410 0.543643930 0.460601710 0.536482450 0.630711610 0.480742260 0.596612130 0.826075830 0.460674170 0.599425430 0.781169540 0.563032870 0.565307370 0.751502980 0.474888240 0.648677900 0.751812360 0.296920360 0.692921630 0.801590360 0.505631440 0.649673920 0.417050200 0.341936320 0.677317880 0.401748150 0.493503980 0.531483070 0.288709000 0.401169850 0.565076670 0.363541040 0.288761340 0.530930690 0.415986320 0.569659140 0.550937040 0.297129960 0.575062370 0.609911810 0.433960560 0.665236670 0.630386800 0.356227160 0.663422750 0.632863990 0.269059530 0.286752180 0.617788910 0.220222820 0.372183950 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) 0.21288218 0.52729094 0.32245421 0.26484899 0.39712304 0.27361305 0.13465454 0.45604524 0.22373138 0.64737756 0.63858071 0.49016057 0.55132765 0.58109554 0.49243930 0.59738093 0.77565496 0.49008841 0.26681242 0.49030509 0.28067706 0.16619870 0.53575196 0.24146246 0.35827643 0.53948635 0.35672913 0.44712750 0.47481218 0.35700438 0.37261231 0.42241272 0.48122698 0.60802352 0.57480361 0.44255971 0.64496496 0.72521102 0.44535778 0.63810662 0.42208355 0.43867246 0.57330246 0.32057738 0.36832138 0.56801574 0.36658444 0.56296747 0.27941638 0.52337537 0.18286460 0.30678931 0.51059192 0.35160465 0.19066818 0.56162320 0.14720023 0.13085045 0.59684919 0.26840220 0.60537824 0.58303486 0.33279070 0.62752689 0.49997220 0.46657992 0.64061713 0.71442509 0.33486898 0.69257976 0.76655463 0.46100625 0.39295744 0.47656332 0.39839112 0.34350532 0.46018863 0.56656120 0.46851286 0.55482899 0.36225265 0.59283256 0.36992924 0.45694455 0.60335969 0.38534367 0.65013739 0.60823435 0.25796208 0.33093223 0.20128125 0.49866528 0.38092193 0.22073662 0.57811484 0.34662442 0.25390087 0.54350087 0.15209157 0.25970045 0.37412475 0.33944437 0.29657014 0.37807499 0.24687244 0.23807586 0.38001001 0.22893211 0.10813969 0.46225292 0.17367234 0.11911710 0.43830691 0.28591953 0.15706129 0.41624565 0.20010384 0.17218449 0.58470752 0.10396971 0.10246591 0.58453291 0.29448209 0.37465594 0.55946895 0.26687783 0.35714693 0.59831927 0.41774124 0.47148297 0.42281235 0.40997949 0.44957838 0.45755470 0.26055183 0.34117199 0.37323323 0.44085692 0.41211538 0.38813410 0.52038719 0.31190107 0.47667861 0.55559158 0.35951209 0.49058666 0.61052377 0.49218157 0.56958669 0.31773889 0.47438776 0.57695890 0.42214847 0.64318639 0.64007042 0.56323501 0.68141587 0.61980613 0.47774974 0.61783051 0.62531331 0.31085736 0.55108919 0.57104052 0.56435246 0.52984941 0.54364393 0.46060171 0.53648245 0.63071161 0.48074226 0.59661213 0.82607583 0.46067417 0.59942543 0.78116954 0.56303287 0.56530737 0.75150298 0.47488824 0.64867790 0.75181236 0.29692036 0.69292163 0.80159036 0.50563144 0.64967392 0.41705020 0.34193632 0.67731788 0.40174815 0.49350398 0.53148307 0.28870900 0.40116985 0.56507667 0.36354104 0.28876134 0.53093069 0.41598632 0.56965914 0.55093704 0.29712996 0.57506237 0.60991181 0.43396056 0.66523667 0.63038680 0.35622716 0.66342275 0.63286399 0.26905953 0.28675218 0.61778891 0.22022282 0.37218395 position of ions in cartesian coordinates (Angst): 6.38646540 10.54581880 4.83681315 7.94546970 7.94246080 4.10419575 4.03963620 9.12090480 3.35597070 19.42132680 12.77161420 7.35240855 16.53982950 11.62191080 7.38658950 17.92142790 15.51309920 7.35132615 8.00437260 9.80610180 4.21015590 4.98596100 10.71503920 3.62193690 10.74829290 10.78972700 5.35093695 13.41382500 9.49624360 5.35506570 11.17836930 8.44825440 7.21840470 18.24070560 11.49607220 6.63839565 19.34894880 14.50422040 6.68036670 19.14319860 8.44167100 6.58008690 17.19907380 6.41154760 5.52482070 17.04047220 7.33168880 8.44451205 8.38249140 10.46750740 2.74296900 9.20367930 10.21183840 5.27406975 5.72004540 11.23246400 2.20800345 3.92551350 11.93698380 4.02603300 18.16134720 11.66069720 4.99186050 18.82580670 9.99944400 6.99869880 19.21851390 14.28850180 5.02303470 20.77739280 15.33109260 6.91509375 11.78872320 9.53126640 5.97586680 10.30515960 9.20377260 8.49841800 14.05538580 11.09657980 5.43378975 17.78497680 7.39858480 6.85416825 18.10079070 7.70687340 9.75206085 18.24703050 5.15924160 4.96398345 6.03843750 9.97330560 5.71382895 6.62209860 11.56229680 5.19936630 7.61702610 10.87001740 2.28137355 7.79101350 7.48249500 5.09166555 8.89710420 7.56149980 3.70308660 7.14227580 7.60020020 3.43398165 3.24419070 9.24505840 2.60508510 3.57351300 8.76613820 4.28879295 4.71183870 8.32491300 3.00155760 5.16553470 11.69415040 1.55954565 3.07397730 11.69065820 4.41723135 11.23967820 11.18937900 4.00316745 10.71440790 11.96638540 6.26611860 14.14448910 8.45624700 6.14969235 13.48735140 9.15109400 3.90827745 10.23515970 7.46466460 6.61285380 12.36346140 7.76268200 7.80580785 9.35703210 9.53357220 8.33387370 10.78536270 9.81173320 9.15785655 14.76544710 11.39173380 4.76608335 14.23163280 11.53917800 6.33222705 19.29559170 12.80140840 8.44852515 20.44247610 12.39612260 7.16624610 18.53491530 12.50626620 4.66286040 16.53267570 11.42081040 8.46528690 15.89548230 10.87287860 6.90902565 16.09447350 12.61423220 7.21113390 17.89836390 16.52151660 6.91011255 17.98276290 15.62339080 8.44549305 16.95922110 15.03005960 7.12332360 19.46033700 15.03624720 4.45380540 20.78764890 16.03180720 7.58447160 19.49021760 8.34100400 5.12904480 20.31953640 8.03496300 7.40255970 15.94449210 5.77418000 6.01754775 16.95230010 7.27082080 4.33142010 15.92792070 8.31972640 8.54488710 16.52811120 5.94259920 8.62593555 18.29735430 8.67921120 9.97855005 18.91160400 7.12454320 9.95134125 18.98591970 5.38119060 4.30128270 18.53366730 4.40445640 5.58275925 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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 1418 (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) : 0.1450567E+04 (-0.4421212E+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 = 14627.61920698 -Hartree energ DENC = -20144.40149030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10257343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01185318 eigenvalues EBANDS = -1102.61492417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.56717131 eV energy without entropy = 1450.55531813 energy(sigma->0) = 1450.56322025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217876E+04 (-0.1143016E+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 = 14627.61920698 -Hartree energ DENC = -20144.40149030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10257343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06032720 eigenvalues EBANDS = -2320.53965339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.69091611 eV energy without entropy = 232.63058891 energy(sigma->0) = 232.67080705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5975396E+03 (-0.5942568E+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 = 14627.61920698 -Hartree energ DENC = -20144.40149030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10257343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02198429 eigenvalues EBANDS = -2918.04090997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.84868337 eV energy without entropy = -364.87066767 energy(sigma->0) = -364.85601147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6845680E+02 (-0.6821389E+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 = 14627.61920698 -Hartree energ DENC = -20144.40149030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10257343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937489 eigenvalues EBANDS = -2986.51510291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.30548572 eV energy without entropy = -433.34486061 energy(sigma->0) = -433.31861068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1498016E+01 (-0.1495506E+01) number of electron 184.0000107 magnetization augmentation part 8.2883505 magnetization Broyden mixing: rms(total) = 0.42646E+01 rms(broyden)= 0.42622E+01 rms(prec ) = 0.44245E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20144.40149030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10257343 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03969391 eigenvalues EBANDS = -2988.01343816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80350196 eV energy without entropy = -434.84319586 energy(sigma->0) = -434.81673326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586419E+02 (-0.1480739E+02) number of electron 184.0000090 magnetization augmentation part 6.3915260 magnetization Broyden mixing: rms(total) = 0.20817E+01 rms(broyden)= 0.20809E+01 rms(prec ) = 0.21200E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20572.83845779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.37475035 PAW double counting = 10130.32171381 -9984.83432585 entropy T*S EENTRO = 0.05211481 eigenvalues EBANDS = -2533.87602370 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.93931580 eV energy without entropy = -388.99143061 energy(sigma->0) = -388.95668740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3436301E+01 (-0.1340106E+01) number of electron 184.0000090 magnetization augmentation part 6.1010843 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01 rms(prec ) = 0.10661E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 1.2867 1.2867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20715.57960707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.54577758 PAW double counting = 15033.46612989 -14888.69998416 entropy T*S EENTRO = 0.03622602 eigenvalues EBANDS = -2395.13246968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.50301484 eV energy without entropy = -385.53924086 energy(sigma->0) = -385.51509018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1458318E+01 (-0.2279073E+00) number of electron 184.0000092 magnetization augmentation part 6.1959016 magnetization Broyden mixing: rms(total) = 0.43316E+00 rms(broyden)= 0.43309E+00 rms(prec ) = 0.45214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.2622 1.0712 1.0712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20789.18934453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.52417034 PAW double counting = 17258.41045730 -17113.85766158 entropy T*S EENTRO = 0.04362662 eigenvalues EBANDS = -2323.83685753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.04469680 eV energy without entropy = -384.08832342 energy(sigma->0) = -384.05923901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5569506E+00 (-0.9594844E-01) number of electron 184.0000092 magnetization augmentation part 6.1689912 magnetization Broyden mixing: rms(total) = 0.13484E+00 rms(broyden)= 0.13468E+00 rms(prec ) = 0.15500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 2.2700 1.1535 0.9530 0.9530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20871.62372635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.66125369 PAW double counting = 18941.17949219 -18796.93242833 entropy T*S EENTRO = 0.04506058 eigenvalues EBANDS = -2244.67831057 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48774620 eV energy without entropy = -383.53280678 energy(sigma->0) = -383.50276639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4581454E-01 (-0.7199920E-01) number of electron 184.0000091 magnetization augmentation part 6.1622969 magnetization Broyden mixing: rms(total) = 0.12059E+00 rms(broyden)= 0.12031E+00 rms(prec ) = 0.13781E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 2.3175 1.0774 1.0397 0.7409 0.7409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20889.92024639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.11599196 PAW double counting = 18998.60807305 -18854.32808979 entropy T*S EENTRO = 0.04918159 eigenvalues EBANDS = -2226.82775466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44193166 eV energy without entropy = -383.49111325 energy(sigma->0) = -383.45832552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.4013425E-01 (-0.2410407E-01) number of electron 184.0000092 magnetization augmentation part 6.1583447 magnetization Broyden mixing: rms(total) = 0.83409E-01 rms(broyden)= 0.83133E-01 rms(prec ) = 0.99378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 2.2699 1.3454 1.0002 1.0002 0.5589 0.5589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20897.98780826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32831962 PAW double counting = 19043.42119942 -18899.12842702 entropy T*S EENTRO = 0.04972480 eigenvalues EBANDS = -2218.94571855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40179741 eV energy without entropy = -383.45152221 energy(sigma->0) = -383.41837234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1827315E-01 (-0.3664953E-02) number of electron 184.0000092 magnetization augmentation part 6.1570459 magnetization Broyden mixing: rms(total) = 0.57839E-01 rms(broyden)= 0.57716E-01 rms(prec ) = 0.73281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1342 2.1042 1.8707 1.0612 1.0612 0.7048 0.7048 0.4322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20908.59576560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50012481 PAW double counting = 19032.89072462 -18888.55969112 entropy T*S EENTRO = 0.05143383 eigenvalues EBANDS = -2208.53126338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38352425 eV energy without entropy = -383.43495808 energy(sigma->0) = -383.40066886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1616873E-01 (-0.2532201E-02) number of electron 184.0000092 magnetization augmentation part 6.1534936 magnetization Broyden mixing: rms(total) = 0.59259E-01 rms(broyden)= 0.59153E-01 rms(prec ) = 0.71429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 2.3346 2.3346 1.1287 1.1287 0.9066 0.5775 0.5775 0.4371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20924.30529757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.76365372 PAW double counting = 19021.16862329 -18876.79101918 entropy T*S EENTRO = 0.05140806 eigenvalues EBANDS = -2193.11563642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36735552 eV energy without entropy = -383.41876358 energy(sigma->0) = -383.38449154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8532351E-02 (-0.1579939E-02) number of electron 184.0000092 magnetization augmentation part 6.1548524 magnetization Broyden mixing: rms(total) = 0.64086E-01 rms(broyden)= 0.63831E-01 rms(prec ) = 0.73115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 2.3970 2.3970 1.1122 1.1122 0.8209 0.6839 0.6839 0.5189 0.3249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20939.87846248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99442310 PAW double counting = 19005.44526552 -18861.02758321 entropy T*S EENTRO = 0.05360441 eigenvalues EBANDS = -2177.80698309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35882317 eV energy without entropy = -383.41242758 energy(sigma->0) = -383.37669131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3511994E-02 (-0.1084115E-02) number of electron 184.0000092 magnetization augmentation part 6.1537641 magnetization Broyden mixing: rms(total) = 0.32686E-01 rms(broyden)= 0.32602E-01 rms(prec ) = 0.41069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1485 2.7347 2.7347 1.0932 1.0932 1.0475 0.6607 0.6607 0.5300 0.5300 0.4001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20945.34609617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07097808 PAW double counting = 18997.27503343 -18852.85197720 entropy T*S EENTRO = 0.05089747 eigenvalues EBANDS = -2172.41505937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35531118 eV energy without entropy = -383.40620865 energy(sigma->0) = -383.37227700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8053705E-03 (-0.8098502E-03) number of electron 184.0000092 magnetization augmentation part 6.1510185 magnetization Broyden mixing: rms(total) = 0.16348E-01 rms(broyden)= 0.16230E-01 rms(prec ) = 0.23244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 3.2947 2.5105 1.1174 1.1174 1.0706 0.6310 0.6310 0.7532 0.7532 0.4616 0.4616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20957.57057744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23936024 PAW double counting = 18977.30994788 -18832.86707354 entropy T*S EENTRO = 0.04935003 eigenvalues EBANDS = -2160.37803629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35611655 eV energy without entropy = -383.40546657 energy(sigma->0) = -383.37256656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7663888E-02 (-0.5531108E-03) number of electron 184.0000092 magnetization augmentation part 6.1490324 magnetization Broyden mixing: rms(total) = 0.13004E-01 rms(broyden)= 0.12974E-01 rms(prec ) = 0.17999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2251 3.7089 2.4999 1.4595 1.4595 0.9929 0.9929 0.7487 0.7487 0.6001 0.6001 0.4448 0.4448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20965.86326263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32792310 PAW double counting = 18968.67735677 -18824.23085375 entropy T*S EENTRO = 0.05003125 eigenvalues EBANDS = -2152.18588776 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36378044 eV energy without entropy = -383.41381168 energy(sigma->0) = -383.38045752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1254123E-01 (-0.6805843E-03) number of electron 184.0000091 magnetization augmentation part 6.1487270 magnetization Broyden mixing: rms(total) = 0.24449E-01 rms(broyden)= 0.24390E-01 rms(prec ) = 0.27887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 4.3957 2.4691 2.0761 1.2418 1.0208 1.0208 0.8443 0.7263 0.7263 0.6409 0.6409 0.4355 0.4355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20973.97014756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36839475 PAW double counting = 18951.72762519 -18807.27640985 entropy T*S EENTRO = 0.04995663 eigenvalues EBANDS = -2144.13665339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37632166 eV energy without entropy = -383.42627829 energy(sigma->0) = -383.39297387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7494881E-02 (-0.8571745E-03) number of electron 184.0000092 magnetization augmentation part 6.1496992 magnetization Broyden mixing: rms(total) = 0.12271E-01 rms(broyden)= 0.12140E-01 rms(prec ) = 0.14058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 4.9814 2.4259 2.4259 1.1937 1.1937 1.0628 0.8525 0.8525 0.6535 0.6535 0.6384 0.6384 0.4264 0.4264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20979.09301426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39188921 PAW double counting = 18946.78878154 -18802.33518675 entropy T*S EENTRO = 0.05019761 eigenvalues EBANDS = -2139.04739648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38381654 eV energy without entropy = -383.43401415 energy(sigma->0) = -383.40054908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5710485E-02 (-0.8575479E-04) number of electron 184.0000092 magnetization augmentation part 6.1495760 magnetization Broyden mixing: rms(total) = 0.67285E-02 rms(broyden)= 0.67257E-02 rms(prec ) = 0.79138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3327 5.3684 2.5066 2.5066 1.1745 1.1745 1.1375 1.0275 1.0275 0.6822 0.6822 0.6326 0.6326 0.5796 0.4293 0.4293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20981.38194998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40054159 PAW double counting = 18948.54918881 -18804.09586165 entropy T*S EENTRO = 0.05010239 eigenvalues EBANDS = -2136.77246077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38952703 eV energy without entropy = -383.43962942 energy(sigma->0) = -383.40622783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4782686E-02 (-0.4574716E-04) number of electron 184.0000092 magnetization augmentation part 6.1491723 magnetization Broyden mixing: rms(total) = 0.44149E-02 rms(broyden)= 0.43930E-02 rms(prec ) = 0.53171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 6.1262 2.8115 2.5039 1.5174 1.5174 1.1273 0.8658 0.8658 0.6654 0.6654 0.7566 0.7566 0.6775 0.6775 0.4299 0.4299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20982.56306937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39953260 PAW double counting = 18952.02513174 -18807.57204554 entropy T*S EENTRO = 0.04982762 eigenvalues EBANDS = -2135.59459934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39430971 eV energy without entropy = -383.44413734 energy(sigma->0) = -383.41091892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5797190E-02 (-0.2500350E-04) number of electron 184.0000092 magnetization augmentation part 6.1489986 magnetization Broyden mixing: rms(total) = 0.27366E-02 rms(broyden)= 0.27311E-02 rms(prec ) = 0.33053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 6.9183 3.2062 2.2705 2.0998 1.2311 1.2311 0.9148 0.9148 0.8904 0.8904 0.6745 0.6745 0.6688 0.6688 0.6221 0.4297 0.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20983.71201354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39415239 PAW double counting = 18958.26773380 -18813.81409781 entropy T*S EENTRO = 0.04999975 eigenvalues EBANDS = -2134.44679408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40010690 eV energy without entropy = -383.45010666 energy(sigma->0) = -383.41677349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2990420E-02 (-0.1341882E-04) number of electron 184.0000092 magnetization augmentation part 6.1490480 magnetization Broyden mixing: rms(total) = 0.18989E-02 rms(broyden)= 0.18921E-02 rms(prec ) = 0.22807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 7.2096 3.4748 2.1758 2.1758 1.4683 1.4683 1.0214 1.0214 0.8879 0.8879 0.9517 0.6678 0.6678 0.6507 0.6507 0.6244 0.4297 0.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20984.23699431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38839945 PAW double counting = 18959.30550006 -18814.85108724 entropy T*S EENTRO = 0.05000537 eigenvalues EBANDS = -2133.91983322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40309732 eV energy without entropy = -383.45310269 energy(sigma->0) = -383.41976578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2547343E-02 (-0.1374921E-04) number of electron 184.0000092 magnetization augmentation part 6.1490767 magnetization Broyden mixing: rms(total) = 0.95242E-03 rms(broyden)= 0.94872E-03 rms(prec ) = 0.12079E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5387 7.5962 3.9805 2.3772 2.3772 1.7029 1.2227 1.2227 0.9747 0.9747 0.9455 0.8706 0.8706 0.6680 0.6680 0.6521 0.6521 0.6204 0.4297 0.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20984.39787494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38344747 PAW double counting = 18959.43632829 -18814.98201546 entropy T*S EENTRO = 0.04998467 eigenvalues EBANDS = -2133.75642728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40564467 eV energy without entropy = -383.45562934 energy(sigma->0) = -383.42230622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1133723E-02 (-0.4717267E-05) number of electron 184.0000092 magnetization augmentation part 6.1489916 magnetization Broyden mixing: rms(total) = 0.69955E-03 rms(broyden)= 0.69784E-03 rms(prec ) = 0.84637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5972 8.0225 4.5004 2.5451 2.5451 1.5100 1.5100 1.2152 1.2152 1.0066 0.9937 0.9937 0.8825 0.8825 0.6682 0.6682 0.6526 0.6526 0.6215 0.4298 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20984.52480923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38223025 PAW double counting = 18960.03476493 -18815.58062984 entropy T*S EENTRO = 0.04995584 eigenvalues EBANDS = -2133.62920291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40677839 eV energy without entropy = -383.45673423 energy(sigma->0) = -383.42343034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6134783E-03 (-0.2505556E-05) number of electron 184.0000092 magnetization augmentation part 6.1489963 magnetization Broyden mixing: rms(total) = 0.40875E-03 rms(broyden)= 0.40781E-03 rms(prec ) = 0.51313E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6290 8.2504 5.1216 2.7051 2.5383 1.7341 1.3500 1.3500 1.1975 1.1975 1.0122 1.0122 0.8790 0.8790 0.6684 0.6684 0.8570 0.6530 0.6530 0.4298 0.4298 0.6220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20984.55462291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38048337 PAW double counting = 18959.85832697 -18815.40417507 entropy T*S EENTRO = 0.04998767 eigenvalues EBANDS = -2133.59830448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40739187 eV energy without entropy = -383.45737954 energy(sigma->0) = -383.42405442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2576003E-03 (-0.7401930E-06) number of electron 184.0000092 magnetization augmentation part 6.1489856 magnetization Broyden mixing: rms(total) = 0.31858E-03 rms(broyden)= 0.31832E-03 rms(prec ) = 0.38613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6305 8.2919 5.2318 2.8390 2.5644 1.8476 1.4102 1.4102 1.2845 1.2845 1.0321 1.0321 0.8883 0.8883 0.6684 0.6684 0.8705 0.8705 0.6535 0.6535 0.4298 0.4298 0.6206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20984.59223734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38075319 PAW double counting = 18959.55338428 -18815.09930711 entropy T*S EENTRO = 0.04997581 eigenvalues EBANDS = -2133.56113088 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40764947 eV energy without entropy = -383.45762528 energy(sigma->0) = -383.42430807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1298574E-03 (-0.4240467E-06) number of electron 184.0000092 magnetization augmentation part 6.1489769 magnetization Broyden mixing: rms(total) = 0.21646E-03 rms(broyden)= 0.21549E-03 rms(prec ) = 0.26731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6801 8.5553 5.7225 3.2739 2.5546 2.0112 1.7724 1.2366 1.2366 1.2780 1.2780 1.0013 1.0013 0.8866 0.8866 0.9114 0.9114 0.6684 0.6684 0.6532 0.6532 0.4298 0.4298 0.6212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20984.61333916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38096166 PAW double counting = 18959.12252769 -18814.66840653 entropy T*S EENTRO = 0.04996123 eigenvalues EBANDS = -2133.54039678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40777933 eV energy without entropy = -383.45774055 energy(sigma->0) = -383.42443307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9746192E-04 (-0.3478520E-06) number of electron 184.0000092 magnetization augmentation part 6.1489809 magnetization Broyden mixing: rms(total) = 0.16878E-03 rms(broyden)= 0.16814E-03 rms(prec ) = 0.19589E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6939 8.5742 5.9361 3.4766 2.4725 2.4725 1.6592 1.2559 1.2559 1.3714 1.3714 1.0868 1.0868 0.8892 0.8892 0.9349 0.9349 0.6684 0.6684 0.8632 0.6532 0.6532 0.6212 0.4298 0.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20984.63062086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38091069 PAW double counting = 18958.90649546 -18814.45237892 entropy T*S EENTRO = 0.04997102 eigenvalues EBANDS = -2133.52316675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40787679 eV energy without entropy = -383.45784781 energy(sigma->0) = -383.42453379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3560320E-04 (-0.1537312E-06) number of electron 184.0000092 magnetization augmentation part 6.1489776 magnetization Broyden mixing: rms(total) = 0.11643E-03 rms(broyden)= 0.11613E-03 rms(prec ) = 0.13440E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7539 8.6769 6.4911 4.1335 2.6498 2.5492 1.7727 1.7727 1.2908 1.2908 1.2638 1.2638 1.0289 0.9875 0.9875 0.8864 0.8864 0.8956 0.8956 0.6684 0.6684 0.6532 0.6532 0.4298 0.4298 0.6211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20984.64064326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38100239 PAW double counting = 18959.02637179 -18814.57228871 entropy T*S EENTRO = 0.04996911 eigenvalues EBANDS = -2133.51323629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40791239 eV energy without entropy = -383.45788151 energy(sigma->0) = -383.42456876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2631208E-04 (-0.1517535E-06) number of electron 184.0000092 magnetization augmentation part 6.1489763 magnetization Broyden mixing: rms(total) = 0.13583E-03 rms(broyden)= 0.13576E-03 rms(prec ) = 0.14770E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7357 8.6965 6.6852 4.2284 2.6353 2.6353 1.8409 1.8409 1.2386 1.2386 1.1915 1.1915 1.0745 1.0745 0.8865 0.8865 1.0100 0.9015 0.9015 0.6684 0.6684 0.8474 0.6532 0.6532 0.4298 0.4298 0.6212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20984.64806612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38101110 PAW double counting = 18959.08126222 -18814.62719081 entropy T*S EENTRO = 0.04996957 eigenvalues EBANDS = -2133.50583724 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40793870 eV energy without entropy = -383.45790827 energy(sigma->0) = -383.42459523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3901681E-05 (-0.3934623E-07) number of electron 184.0000092 magnetization augmentation part 6.1489763 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.61920698 -Hartree energ DENC = -20984.64938080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38102266 PAW double counting = 18959.08330902 -18814.62923355 entropy T*S EENTRO = 0.04997021 eigenvalues EBANDS = -2133.50454272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40794261 eV energy without entropy = -383.45791282 energy(sigma->0) = -383.42459934 -------------------------------------------------------------------------------------------------------- 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 -57.5792 2 -57.4161 3 -57.9615 4 -57.6538 5 -57.5572 6 -58.0321 7 -93.0600 8 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-.195E+01 0.539E+01 -.432E+01 -.248E-04 0.109E-03 -.180E-04 ----------------------------------------------------------------------------------------------- 0.387E+02 -.586E+02 -.320E+02 -.270E-12 -.512E-12 -.277E-12 -.387E+02 0.586E+02 0.320E+02 0.150E-02 -.320E-02 0.237E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38647 10.54582 4.83681 0.009147 -0.002108 -0.002488 7.94547 7.94246 4.10420 -0.000452 -0.006116 0.003864 4.03964 9.12090 3.35597 0.001336 -0.002914 -0.001310 19.42133 12.77161 7.35241 0.048560 0.027715 0.005453 16.53983 11.62191 7.38659 0.033907 0.015297 0.050770 17.92143 15.51310 7.35133 0.000049 -0.000194 0.000101 8.00437 9.80610 4.21016 0.001786 -0.003620 -0.005202 4.98596 10.71504 3.62194 -0.001464 -0.004688 0.001327 10.74829 10.78973 5.35094 -0.021519 0.007653 -0.005932 13.41383 9.49624 5.35507 0.019353 -0.016722 -0.010020 11.17837 8.44825 7.21840 -0.001843 -0.028125 -0.003598 18.24071 11.49607 6.63840 0.059263 0.013025 0.001114 19.34895 14.50422 6.68037 -0.003863 0.001705 -0.011655 19.14320 8.44167 6.58009 0.034212 0.005496 0.023754 17.19907 6.41155 5.52482 -0.031556 0.066246 0.013197 17.04047 7.33169 8.44451 0.087798 0.007519 0.154416 8.38249 10.46751 2.74297 0.001309 -0.010098 -0.007652 9.20368 10.21184 5.27407 -0.005432 0.002776 0.003661 5.72005 11.23246 2.20800 0.002272 0.003130 -0.004377 3.92551 11.93698 4.02603 -0.001174 0.000348 0.006189 18.16135 11.66070 4.99186 -0.023817 0.017038 0.041008 18.82581 9.99944 6.99870 0.013241 -0.000220 -0.005640 19.21851 14.28850 5.02303 0.002848 0.003981 0.002991 20.77739 15.33109 6.91509 0.009208 0.006710 -0.005241 11.78872 9.53127 5.97587 -0.043542 -0.016689 0.008492 10.30516 9.20377 8.49842 -0.006162 0.002260 0.007989 14.05539 11.09658 5.43379 -0.079558 0.063502 -0.078239 17.78498 7.39858 6.85417 -0.015656 -0.036887 -0.095295 18.10079 7.70687 9.75206 -0.026880 -0.005582 -0.043337 18.24703 5.15924 4.96398 0.006906 -0.019315 -0.010095 6.03844 9.97331 5.71383 -0.001791 0.001212 -0.000015 6.62210 11.56230 5.19937 0.001031 0.003463 -0.003129 7.61703 10.87002 2.28137 0.000979 -0.000137 -0.003217 7.79101 7.48250 5.09167 -0.003717 -0.005304 0.004326 8.89710 7.56150 3.70309 -0.001631 -0.000599 0.000068 7.14228 7.60020 3.43398 -0.002944 0.002286 -0.002033 3.24419 9.24506 2.60509 0.001188 0.001699 0.000559 3.57351 8.76614 4.28879 -0.000203 0.002256 -0.001506 4.71184 8.32491 3.00156 -0.002905 -0.004654 -0.000359 5.16553 11.69415 1.55955 -0.007233 0.003621 -0.001531 3.07398 11.69066 4.41723 -0.002785 -0.008616 0.004720 11.23968 11.18938 4.00317 0.000263 0.000857 -0.004098 10.71441 11.96639 6.26612 0.000733 0.007674 0.010169 14.14449 8.45625 6.14969 -0.006995 0.026093 -0.019951 13.48735 9.15109 3.90828 -0.021935 -0.061537 -0.069160 10.23516 7.46466 6.61285 0.000430 0.000453 0.001806 12.36346 7.76268 7.80581 -0.001001 0.003160 -0.002986 9.35703 9.53357 8.33387 -0.010877 0.001313 -0.003136 10.78536 9.81173 9.15786 0.001203 0.008029 0.007818 14.76545 11.39173 4.76608 -0.014462 -0.040626 -0.072562 14.23163 11.53918 6.33223 -0.156913 0.015997 -0.027517 19.29559 12.80141 8.44853 0.006132 -0.000597 -0.004115 20.44248 12.39612 7.16625 0.040405 0.014074 -0.001260 18.53492 12.50627 4.66286 -0.014998 -0.016625 0.008608 16.53268 11.42081 8.46529 0.066824 0.038818 0.103928 15.89548 10.87288 6.90903 0.083642 -0.066214 0.043052 16.09447 12.61423 7.21113 0.027369 -0.000651 0.032324 17.89836 16.52152 6.91011 0.002142 0.001458 0.000409 17.98276 15.62339 8.44549 0.001605 0.003518 -0.001120 16.95922 15.03006 7.12332 0.002825 0.002535 0.001284 19.46034 15.03625 4.45381 0.000489 -0.003777 -0.001837 20.78765 16.03181 7.58447 0.002205 0.005012 0.001061 19.49022 8.34100 5.12904 -0.004281 0.001377 0.000543 20.31954 8.03496 7.40256 -0.002897 0.005233 -0.006014 15.94449 5.77418 6.01755 0.005022 0.000095 0.002971 16.95230 7.27082 4.33142 0.005542 -0.008673 0.014853 15.92792 8.31973 8.54489 -0.022821 0.008717 -0.000128 16.52811 5.94260 8.62594 -0.004855 -0.003178 -0.011036 18.29735 8.67921 9.97855 -0.009338 -0.031372 -0.012334 18.91160 7.12454 9.95134 -0.030387 0.020206 -0.013146 18.98592 5.38119 4.30128 0.005949 0.002084 -0.013311 18.53367 4.40446 5.58276 0.000715 -0.019808 0.002754 ----------------------------------------------------------------------------------- total drift: -0.028923 -0.013937 0.025684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4079426050 eV energy without entropy= -383.4579128184 energy(sigma->0) = -383.42459934 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.674 1.512 0.017 2.203 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.266 1.905 10 0.679 0.987 0.240 1.906 11 0.679 0.982 0.235 1.896 12 0.666 0.963 0.337 1.966 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.963 2.235 0.014 3.213 27 0.966 2.236 0.014 3.216 28 0.975 2.196 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.234 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.79 3.03 91.93 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 721.427 User time (sec): 651.809 System time (sec): 69.618 Elapsed time (sec): 723.740 Maximum memory used (kb): 1305068. Average memory used (kb): N/A Minor page faults: 369652 Major page faults: 0 Voluntary context switches: 12581