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 02:00:18 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 0.323- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 35 1.10 36 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- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.552 0.581 0.493- 56 1.10 55 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 0.242- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.540 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 1.74 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.71 28 1.77 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 0.269- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.466- 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 0.476 0.399- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.72 27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.77 29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.71 30 0.608 0.258 0.331- 72 1.02 71 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 0.543 0.152- 17 0.98 34 0.260 0.374 0.340- 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 0.103 0.584 0.295- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.472 0.423 0.410- 10 1.50 45 0.450 0.457 0.260- 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 0.569 0.318- 27 1.02 51 0.474 0.577 0.421- 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 0.565- 5 1.10 56 0.531 0.543 0.461- 5 1.10 57 0.537 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 0.493- 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) 0.212954950 0.527291320 0.322518990 0.264903330 0.397107870 0.273723940 0.134714180 0.456014530 0.223824460 0.647475270 0.638716270 0.490047960 0.551762580 0.581352950 0.493313060 0.597332200 0.775681120 0.490002780 0.266862300 0.490286990 0.280778800 0.166264790 0.535695150 0.241539500 0.358292460 0.539503690 0.356820020 0.447010440 0.474579390 0.356743780 0.372656250 0.422331090 0.481362940 0.608244470 0.574925600 0.442614860 0.644910530 0.725244960 0.445197860 0.638117900 0.422122500 0.438684250 0.573235050 0.320730850 0.368316960 0.568054370 0.366613630 0.563297840 0.279451940 0.523238290 0.182911600 0.306847660 0.510610440 0.351687820 0.190718420 0.561655370 0.147266040 0.130910970 0.596769320 0.268570760 0.605153660 0.583145560 0.332990510 0.627516580 0.500000700 0.466476750 0.640565890 0.714436690 0.334767570 0.692539520 0.766595290 0.460861090 0.392860330 0.476490780 0.398583910 0.343541660 0.460164720 0.566717520 0.467754790 0.555066970 0.361031370 0.592768660 0.369833700 0.456526880 0.603243790 0.385329430 0.649724500 0.608161350 0.257870440 0.330731370 0.201341840 0.498654510 0.380976240 0.220819970 0.578126450 0.346669380 0.253979600 0.543493070 0.152133860 0.259751140 0.374069000 0.339517430 0.296616820 0.378027520 0.247004770 0.238124330 0.380010910 0.229035870 0.108203810 0.462269470 0.173766190 0.119170280 0.438312310 0.286022440 0.157110470 0.416209980 0.200200480 0.172210890 0.584717660 0.104065260 0.102522690 0.584463760 0.294622160 0.374703100 0.559466220 0.267034990 0.357208990 0.598307690 0.417853820 0.471524510 0.423028200 0.409888570 0.449597000 0.457228640 0.260237300 0.341248910 0.373241930 0.440953780 0.412179650 0.388126040 0.520428460 0.311932570 0.476677280 0.555663840 0.359550860 0.490608230 0.610624590 0.492136900 0.569373790 0.317575240 0.473503810 0.577040120 0.421111800 0.643153550 0.640071070 0.563071760 0.681476880 0.619922090 0.477634980 0.617725000 0.625240710 0.310814570 0.551309140 0.571290430 0.565353870 0.530803820 0.543250640 0.461407920 0.536616230 0.630639660 0.480953140 0.596554030 0.826097230 0.460560730 0.599367740 0.781202890 0.562950890 0.565260070 0.751551280 0.474808350 0.648625280 0.751803730 0.296794210 0.692872890 0.801627820 0.505534690 0.649605580 0.417085790 0.341838380 0.677257380 0.401814400 0.493409410 0.531447780 0.288758650 0.401094900 0.565031030 0.363520360 0.288787670 0.530806050 0.416032730 0.569706980 0.550883220 0.297083390 0.574975180 0.609832850 0.433895480 0.665124140 0.630305440 0.356285820 0.663344940 0.632787410 0.269089280 0.286589090 0.617692080 0.220181100 0.372030160 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) 0.21295495 0.52729132 0.32251899 0.26490333 0.39710787 0.27372394 0.13471418 0.45601453 0.22382446 0.64747527 0.63871627 0.49004796 0.55176258 0.58135295 0.49331306 0.59733220 0.77568112 0.49000278 0.26686230 0.49028699 0.28077880 0.16626479 0.53569515 0.24153950 0.35829246 0.53950369 0.35682002 0.44701044 0.47457939 0.35674378 0.37265625 0.42233109 0.48136294 0.60824447 0.57492560 0.44261486 0.64491053 0.72524496 0.44519786 0.63811790 0.42212250 0.43868425 0.57323505 0.32073085 0.36831696 0.56805437 0.36661363 0.56329784 0.27945194 0.52323829 0.18291160 0.30684766 0.51061044 0.35168782 0.19071842 0.56165537 0.14726604 0.13091097 0.59676932 0.26857076 0.60515366 0.58314556 0.33299051 0.62751658 0.50000070 0.46647675 0.64056589 0.71443669 0.33476757 0.69253952 0.76659529 0.46086109 0.39286033 0.47649078 0.39858391 0.34354166 0.46016472 0.56671752 0.46775479 0.55506697 0.36103137 0.59276866 0.36983370 0.45652688 0.60324379 0.38532943 0.64972450 0.60816135 0.25787044 0.33073137 0.20134184 0.49865451 0.38097624 0.22081997 0.57812645 0.34666938 0.25397960 0.54349307 0.15213386 0.25975114 0.37406900 0.33951743 0.29661682 0.37802752 0.24700477 0.23812433 0.38001091 0.22903587 0.10820381 0.46226947 0.17376619 0.11917028 0.43831231 0.28602244 0.15711047 0.41620998 0.20020048 0.17221089 0.58471766 0.10406526 0.10252269 0.58446376 0.29462216 0.37470310 0.55946622 0.26703499 0.35720899 0.59830769 0.41785382 0.47152451 0.42302820 0.40988857 0.44959700 0.45722864 0.26023730 0.34124891 0.37324193 0.44095378 0.41217965 0.38812604 0.52042846 0.31193257 0.47667728 0.55566384 0.35955086 0.49060823 0.61062459 0.49213690 0.56937379 0.31757524 0.47350381 0.57704012 0.42111180 0.64315355 0.64007107 0.56307176 0.68147688 0.61992209 0.47763498 0.61772500 0.62524071 0.31081457 0.55130914 0.57129043 0.56535387 0.53080382 0.54325064 0.46140792 0.53661623 0.63063966 0.48095314 0.59655403 0.82609723 0.46056073 0.59936774 0.78120289 0.56295089 0.56526007 0.75155128 0.47480835 0.64862528 0.75180373 0.29679421 0.69287289 0.80162782 0.50553469 0.64960558 0.41708579 0.34183838 0.67725738 0.40181440 0.49340941 0.53144778 0.28875865 0.40109490 0.56503103 0.36352036 0.28878767 0.53080605 0.41603273 0.56970698 0.55088322 0.29708339 0.57497518 0.60983285 0.43389548 0.66512414 0.63030544 0.35628582 0.66334494 0.63278741 0.26908928 0.28658909 0.61769208 0.22018110 0.37203016 position of ions in cartesian coordinates (Angst): 6.38864850 10.54582640 4.83778485 7.94709990 7.94215740 4.10585910 4.04142540 9.12029060 3.35736690 19.42425810 12.77432540 7.35071940 16.55287740 11.62705900 7.39969590 17.91996600 15.51362240 7.35004170 8.00586900 9.80573980 4.21168200 4.98794370 10.71390300 3.62309250 10.74877380 10.79007380 5.35230030 13.41031320 9.49158780 5.35115670 11.17968750 8.44662180 7.22044410 18.24733410 11.49851200 6.63922290 19.34731590 14.50489920 6.67796790 19.14353700 8.44245000 6.58026375 17.19705150 6.41461700 5.52475440 17.04163110 7.33227260 8.44946760 8.38355820 10.46476580 2.74367400 9.20542980 10.21220880 5.27531730 5.72155260 11.23310740 2.20899060 3.92732910 11.93538640 4.02856140 18.15460980 11.66291120 4.99485765 18.82549740 10.00001400 6.99715125 19.21697670 14.28873380 5.02151355 20.77618560 15.33190580 6.91291635 11.78580990 9.52981560 5.97875865 10.30624980 9.20329440 8.50076280 14.03264370 11.10133940 5.41547055 17.78305980 7.39667400 6.84790320 18.09731370 7.70658860 9.74586750 18.24484050 5.15740880 4.96097055 6.04025520 9.97309020 5.71464360 6.62459910 11.56252900 5.20004070 7.61938800 10.86986140 2.28200790 7.79253420 7.48138000 5.09276145 8.89850460 7.56055040 3.70507155 7.14372990 7.60021820 3.43553805 3.24611430 9.24538940 2.60649285 3.57510840 8.76624620 4.29033660 4.71331410 8.32419960 3.00300720 5.16632670 11.69435320 1.56097890 3.07568070 11.68927520 4.41933240 11.24109300 11.18932440 4.00552485 10.71626970 11.96615380 6.26780730 14.14573530 8.46056400 6.14832855 13.48791000 9.14457280 3.90355950 10.23746730 7.46483860 6.61430670 12.36538950 7.76252080 7.80642690 9.35797710 9.53354560 8.33495760 10.78652580 9.81216460 9.15936885 14.76410700 11.38747580 4.76362860 14.20511430 11.54080240 6.31667700 19.29460650 12.80142140 8.44607640 20.44430640 12.39844180 7.16452470 18.53175000 12.50481420 4.66221855 16.53927420 11.42580860 8.48030805 15.92411460 10.86501280 6.92111880 16.09848690 12.61279320 7.21429710 17.89662090 16.52194460 6.90841095 17.98103220 15.62405780 8.44426335 16.95780210 15.03102560 7.12212525 19.45875840 15.03607460 4.45191315 20.78618670 16.03255640 7.58302035 19.48816740 8.34171580 5.12757570 20.31772140 8.03628800 7.40114115 15.94343340 5.77517300 6.01642350 16.95093090 7.27040720 4.33181505 15.92418150 8.32065460 8.54560470 16.52649660 5.94166780 8.62462770 18.29498550 8.67790960 9.97686210 18.90916320 7.12571640 9.95017410 18.98362230 5.38178560 4.29883635 18.53076240 4.40362200 5.58045240 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1419 (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) : 0.1450556E+04 (-0.4421399E+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 = 14627.82241204 -Hartree energ DENC = -20144.36569265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10347452 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01283791 eigenvalues EBANDS = -1102.86660879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.55637521 eV energy without entropy = 1450.54353730 energy(sigma->0) = 1450.55209591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218034E+04 (-0.1142907E+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 = 14627.82241204 -Hartree energ DENC = -20144.36569265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10347452 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06023314 eigenvalues EBANDS = -2320.94814943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.52222980 eV energy without entropy = 232.46199667 energy(sigma->0) = 232.50215209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5936332E+03 (-0.5904082E+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 = 14627.82241204 -Hartree energ DENC = -20144.36569265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10347452 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02261966 eigenvalues EBANDS = -2914.54369310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.11092734 eV energy without entropy = -361.13354700 energy(sigma->0) = -361.11846723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7207236E+02 (-0.7182831E+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 = 14627.82241204 -Hartree energ DENC = -20144.36569265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10347452 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03889124 eigenvalues EBANDS = -2986.63231994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.18328261 eV energy without entropy = -433.22217384 energy(sigma->0) = -433.19624635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1647014E+01 (-0.1644200E+01) number of electron 184.0000111 magnetization augmentation part 8.2823648 magnetization Broyden mixing: rms(total) = 0.42635E+01 rms(broyden)= 0.42610E+01 rms(prec ) = 0.44231E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20144.36569265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.10347452 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03927949 eigenvalues EBANDS = -2988.27972213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83029654 eV energy without entropy = -434.86957604 energy(sigma->0) = -434.84338971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586170E+02 (-0.1471739E+02) number of electron 184.0000095 magnetization augmentation part 6.3921271 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20572.68983696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.36675825 PAW double counting = 10135.32544249 -9989.83476342 entropy T*S EENTRO = 0.04550912 eigenvalues EBANDS = -2534.24581927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.96859214 eV energy without entropy = -389.01410126 energy(sigma->0) = -388.98376185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3455978E+01 (-0.1342264E+01) number of electron 184.0000095 magnetization augmentation part 6.1002506 magnetization Broyden mixing: rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01 rms(prec ) = 0.10648E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20715.98059026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.57486027 PAW double counting = 15052.66785459 -14907.90697318 entropy T*S EENTRO = 0.02728590 eigenvalues EBANDS = -2394.95916924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.51261428 eV energy without entropy = -385.53990018 energy(sigma->0) = -385.52170958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1461117E+01 (-0.2154881E+00) number of electron 184.0000096 magnetization augmentation part 6.1965015 magnetization Broyden mixing: rms(total) = 0.43129E+00 rms(broyden)= 0.43122E+00 rms(prec ) = 0.45035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.2691 1.0741 1.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20789.65279757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.54673213 PAW double counting = 17281.64063693 -17137.09182311 entropy T*S EENTRO = 0.03763836 eigenvalues EBANDS = -2323.59600148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05149709 eV energy without entropy = -384.08913545 energy(sigma->0) = -384.06404321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5447581E+00 (-0.1276551E+00) number of electron 184.0000096 magnetization augmentation part 6.1683073 magnetization Broyden mixing: rms(total) = 0.12910E+00 rms(broyden)= 0.12896E+00 rms(prec ) = 0.14861E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 2.2837 1.1285 0.9457 0.9457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20872.31611334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.70131691 PAW double counting = 18965.28665902 -18821.04668035 entropy T*S EENTRO = 0.02717205 eigenvalues EBANDS = -2244.22321096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50673903 eV energy without entropy = -383.53391108 energy(sigma->0) = -383.51579638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5503019E-01 (-0.4581204E-01) number of electron 184.0000096 magnetization augmentation part 6.1596730 magnetization Broyden mixing: rms(total) = 0.98320E-01 rms(broyden)= 0.98140E-01 rms(prec ) = 0.11500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 2.3114 1.1367 0.9797 0.7947 0.7947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20890.07370198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14785112 PAW double counting = 19025.38218694 -18881.11008590 entropy T*S EENTRO = 0.03010259 eigenvalues EBANDS = -2226.89217925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45170884 eV energy without entropy = -383.48181143 energy(sigma->0) = -383.46174304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3944571E-01 (-0.9563749E-02) number of electron 184.0000096 magnetization augmentation part 6.1565030 magnetization Broyden mixing: rms(total) = 0.69243E-01 rms(broyden)= 0.69160E-01 rms(prec ) = 0.86128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2192 2.2331 1.4480 1.1135 1.1135 0.8398 0.5676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20899.57845005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36348055 PAW double counting = 19056.75957036 -18912.46382717 entropy T*S EENTRO = 0.04123746 eigenvalues EBANDS = -2217.59839191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41226313 eV energy without entropy = -383.45350059 energy(sigma->0) = -383.42600895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1157302E-01 (-0.8451139E-02) number of electron 184.0000096 magnetization augmentation part 6.1582217 magnetization Broyden mixing: rms(total) = 0.94074E-01 rms(broyden)= 0.93872E-01 rms(prec ) = 0.10679E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1497 2.0201 2.0201 1.0717 1.0717 0.7322 0.7322 0.3999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20917.66707122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64478952 PAW double counting = 19043.44146822 -18899.08109751 entropy T*S EENTRO = 0.04167139 eigenvalues EBANDS = -2199.84456814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40069012 eV energy without entropy = -383.44236151 energy(sigma->0) = -383.41458058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1897049E-01 (-0.1413410E-01) number of electron 184.0000096 magnetization augmentation part 6.1545498 magnetization Broyden mixing: rms(total) = 0.61724E-01 rms(broyden)= 0.61438E-01 rms(prec ) = 0.74329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 2.2342 2.2342 1.0724 1.0724 0.8556 0.8556 0.4372 0.4372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20925.46511262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78027988 PAW double counting = 19032.58866344 -18888.21037960 entropy T*S EENTRO = 0.04310522 eigenvalues EBANDS = -2192.18239358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38171963 eV energy without entropy = -383.42482485 energy(sigma->0) = -383.39608804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1129318E-01 (-0.6780446E-02) number of electron 184.0000096 magnetization augmentation part 6.1519664 magnetization Broyden mixing: rms(total) = 0.33208E-01 rms(broyden)= 0.33001E-01 rms(prec ) = 0.43229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2406 2.6994 2.6994 1.1158 1.1158 0.9501 0.8817 0.8817 0.4108 0.4108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20938.69677893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99582703 PAW double counting = 19025.50919422 -18881.10394027 entropy T*S EENTRO = 0.04125298 eigenvalues EBANDS = -2179.18009911 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37042645 eV energy without entropy = -383.41167943 energy(sigma->0) = -383.38417744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1370826E-02 (-0.1238432E-02) number of electron 184.0000096 magnetization augmentation part 6.1505999 magnetization Broyden mixing: rms(total) = 0.24169E-01 rms(broyden)= 0.24151E-01 rms(prec ) = 0.30545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2506 3.2252 2.5079 1.1334 1.1334 1.1152 0.9430 0.9430 0.6734 0.4159 0.4159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20956.36304621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23947388 PAW double counting = 19002.95296087 -18858.51468115 entropy T*S EENTRO = 0.04096784 eigenvalues EBANDS = -2161.78884850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36905563 eV energy without entropy = -383.41002347 energy(sigma->0) = -383.38271157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6963114E-02 (-0.7466677E-03) number of electron 184.0000096 magnetization augmentation part 6.1496438 magnetization Broyden mixing: rms(total) = 0.24711E-01 rms(broyden)= 0.24685E-01 rms(prec ) = 0.29192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2307 3.4899 2.4890 1.1642 1.1642 1.0804 0.9330 0.9330 0.7183 0.7183 0.4239 0.4239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20964.71773786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32157197 PAW double counting = 18988.34280413 -18843.89938797 entropy T*S EENTRO = 0.04138571 eigenvalues EBANDS = -2153.52877236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37601874 eV energy without entropy = -383.41740445 energy(sigma->0) = -383.38981398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6528147E-02 (-0.3065261E-03) number of electron 184.0000096 magnetization augmentation part 6.1485254 magnetization Broyden mixing: rms(total) = 0.18473E-01 rms(broyden)= 0.18381E-01 rms(prec ) = 0.22296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3076 4.0796 2.4712 1.8006 0.9896 0.9896 1.1178 1.1178 0.8742 0.8742 0.4233 0.4233 0.5294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20970.06108495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35863150 PAW double counting = 18977.75608007 -18833.30893784 entropy T*S EENTRO = 0.04066482 eigenvalues EBANDS = -2148.23201813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38254689 eV energy without entropy = -383.42321171 energy(sigma->0) = -383.39610183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1122596E-01 (-0.4723966E-03) number of electron 184.0000096 magnetization augmentation part 6.1485603 magnetization Broyden mixing: rms(total) = 0.13454E-01 rms(broyden)= 0.13407E-01 rms(prec ) = 0.15383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3380 4.5369 2.4777 2.2910 0.9922 0.9922 1.1051 1.1051 1.0560 0.7412 0.7412 0.4223 0.4223 0.5105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20977.64828161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40018063 PAW double counting = 18968.46521957 -18824.01596442 entropy T*S EENTRO = 0.04057282 eigenvalues EBANDS = -2140.69961746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39377284 eV energy without entropy = -383.43434566 energy(sigma->0) = -383.40729711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6528051E-02 (-0.1074593E-03) number of electron 184.0000096 magnetization augmentation part 6.1488452 magnetization Broyden mixing: rms(total) = 0.71391E-02 rms(broyden)= 0.71303E-02 rms(prec ) = 0.84057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 5.0800 2.4960 2.4960 1.0878 1.0878 1.2343 1.1739 1.1739 0.8882 0.8882 0.4228 0.4228 0.6185 0.5947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20980.65712535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40992194 PAW double counting = 18967.42989177 -18822.98113593 entropy T*S EENTRO = 0.04047430 eigenvalues EBANDS = -2137.70644527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40030089 eV energy without entropy = -383.44077520 energy(sigma->0) = -383.41379233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8583790E-02 (-0.9291605E-04) number of electron 184.0000096 magnetization augmentation part 6.1485375 magnetization Broyden mixing: rms(total) = 0.70290E-02 rms(broyden)= 0.70198E-02 rms(prec ) = 0.80417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 6.0638 2.9865 2.4246 1.3459 1.2348 1.2348 0.9957 0.9957 0.8932 0.8932 0.7778 0.7778 0.4225 0.4225 0.5229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20982.98328895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41009214 PAW double counting = 18973.14720307 -18828.69910813 entropy T*S EENTRO = 0.04048467 eigenvalues EBANDS = -2135.38838511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40888468 eV energy without entropy = -383.44936935 energy(sigma->0) = -383.42237957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3855032E-02 (-0.2659827E-04) number of electron 184.0000096 magnetization augmentation part 6.1484615 magnetization Broyden mixing: rms(total) = 0.31878E-02 rms(broyden)= 0.31784E-02 rms(prec ) = 0.37447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 6.4899 2.9875 2.4327 1.3029 1.2225 1.2225 1.0629 1.0629 1.0184 1.0184 0.8678 0.8678 0.4225 0.4225 0.6601 0.5375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20984.26105166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40839280 PAW double counting = 18974.39112484 -18829.94206135 entropy T*S EENTRO = 0.04031771 eigenvalues EBANDS = -2134.11357969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41273971 eV energy without entropy = -383.45305742 energy(sigma->0) = -383.42617895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2641676E-02 (-0.1764784E-04) number of electron 184.0000096 magnetization augmentation part 6.1488117 magnetization Broyden mixing: rms(total) = 0.18901E-02 rms(broyden)= 0.18857E-02 rms(prec ) = 0.23944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 6.9468 3.1485 2.4210 1.5673 1.3099 1.3099 1.0861 1.0861 1.0171 1.0171 0.8217 0.8217 0.7802 0.7802 0.4225 0.4225 0.5316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20984.68014499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40553998 PAW double counting = 18975.52135585 -18831.07075728 entropy T*S EENTRO = 0.04025125 eigenvalues EBANDS = -2133.69574383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41538139 eV energy without entropy = -383.45563264 energy(sigma->0) = -383.42879847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2776343E-02 (-0.9968212E-05) number of electron 184.0000096 magnetization augmentation part 6.1486426 magnetization Broyden mixing: rms(total) = 0.11285E-02 rms(broyden)= 0.11279E-02 rms(prec ) = 0.15059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5791 7.5408 3.5840 2.4164 2.4164 1.2638 1.2638 1.1166 1.1166 1.0558 1.0558 0.8716 0.8716 0.9149 0.7796 0.7796 0.4225 0.4225 0.5316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20984.98321034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40169474 PAW double counting = 18978.71051878 -18834.25994991 entropy T*S EENTRO = 0.04018386 eigenvalues EBANDS = -2133.39151250 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41815773 eV energy without entropy = -383.45834159 energy(sigma->0) = -383.43155235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2157619E-02 (-0.1198519E-04) number of electron 184.0000096 magnetization augmentation part 6.1485071 magnetization Broyden mixing: rms(total) = 0.12020E-02 rms(broyden)= 0.12003E-02 rms(prec ) = 0.14000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6389 7.8768 4.4301 2.5262 2.5262 1.4282 1.4282 1.0362 1.0362 1.1967 1.0010 1.0010 0.9052 0.9052 0.8573 0.8573 0.7498 0.4225 0.4225 0.5322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20985.16735614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39698119 PAW double counting = 18980.17206080 -18835.72117461 entropy T*S EENTRO = 0.04011129 eigenvalues EBANDS = -2133.20505552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42031535 eV energy without entropy = -383.46042665 energy(sigma->0) = -383.43368578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1013498E-02 (-0.5050236E-05) number of electron 184.0000096 magnetization augmentation part 6.1484527 magnetization Broyden mixing: rms(total) = 0.81046E-03 rms(broyden)= 0.81016E-03 rms(prec ) = 0.91669E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6751 8.1211 4.8380 2.6328 2.6328 1.6227 1.6227 1.0695 1.0695 0.9959 0.9959 1.0933 1.0933 1.0951 0.8602 0.8602 0.7613 0.7613 0.4225 0.4225 0.5321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20985.22827549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39514571 PAW double counting = 18980.25062382 -18835.79999986 entropy T*S EENTRO = 0.04007993 eigenvalues EBANDS = -2133.14302060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42132885 eV energy without entropy = -383.46140879 energy(sigma->0) = -383.43468883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3587710E-03 (-0.1274846E-05) number of electron 184.0000096 magnetization augmentation part 6.1484666 magnetization Broyden mixing: rms(total) = 0.34026E-03 rms(broyden)= 0.33781E-03 rms(prec ) = 0.40823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6951 8.2525 5.1953 2.6128 2.6128 1.8201 1.8201 1.0465 1.0465 1.2098 1.2098 1.2204 1.0004 1.0004 0.8644 0.8644 0.4225 0.4225 0.8214 0.8214 0.7998 0.5321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20985.25964958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39470761 PAW double counting = 18979.13603679 -18834.68543483 entropy T*S EENTRO = 0.04005571 eigenvalues EBANDS = -2133.11152096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42168762 eV energy without entropy = -383.46174334 energy(sigma->0) = -383.43503953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1646439E-03 (-0.6117301E-06) number of electron 184.0000096 magnetization augmentation part 6.1484866 magnetization Broyden mixing: rms(total) = 0.30090E-03 rms(broyden)= 0.30058E-03 rms(prec ) = 0.34526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7175 8.4702 5.4407 2.7845 2.6153 2.0212 2.0212 1.0585 1.0585 1.2498 1.2498 1.2612 1.0118 1.0118 0.4225 0.4225 0.8678 0.8678 0.9252 0.9252 0.7833 0.7833 0.5321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20985.28679033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39467702 PAW double counting = 18978.78909558 -18834.33861371 entropy T*S EENTRO = 0.04003054 eigenvalues EBANDS = -2133.08436899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42185227 eV energy without entropy = -383.46188281 energy(sigma->0) = -383.43519578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9225760E-04 (-0.3098328E-06) number of electron 184.0000096 magnetization augmentation part 6.1484933 magnetization Broyden mixing: rms(total) = 0.15238E-03 rms(broyden)= 0.15207E-03 rms(prec ) = 0.18921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7551 8.6512 5.7953 3.2609 2.4801 2.1673 2.1673 1.0640 1.0640 1.3340 1.3340 1.2299 1.2299 1.0079 1.0079 0.4225 0.4225 0.8717 0.8717 0.9404 0.9404 0.7866 0.7866 0.5321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20985.30559317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39479437 PAW double counting = 18978.57193824 -18834.12149492 entropy T*S EENTRO = 0.04001614 eigenvalues EBANDS = -2133.06572283 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42194452 eV energy without entropy = -383.46196067 energy(sigma->0) = -383.43528324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6358811E-04 (-0.3579433E-06) number of electron 184.0000096 magnetization augmentation part 6.1484735 magnetization Broyden mixing: rms(total) = 0.17285E-03 rms(broyden)= 0.17275E-03 rms(prec ) = 0.18846E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7483 8.7368 6.0502 3.4646 2.4285 2.4285 1.5641 1.5641 1.5090 1.2912 1.2912 1.0676 1.0676 1.0186 1.0186 0.4225 0.4225 0.8714 0.8714 0.9605 0.9605 0.8284 0.7951 0.7951 0.5321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20985.32081190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39499297 PAW double counting = 18978.59329411 -18834.14288520 entropy T*S EENTRO = 0.04000194 eigenvalues EBANDS = -2133.05071766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42200811 eV energy without entropy = -383.46201006 energy(sigma->0) = -383.43534209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1581833E-04 (-0.1131933E-06) number of electron 184.0000096 magnetization augmentation part 6.1484709 magnetization Broyden mixing: rms(total) = 0.14203E-03 rms(broyden)= 0.14190E-03 rms(prec ) = 0.15408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7751 8.7967 6.2513 3.7590 2.5590 2.5590 2.0944 1.5152 1.5152 1.4184 1.0842 1.0842 0.4225 0.4225 1.0145 1.0145 1.0453 1.0453 1.1066 0.8701 0.8701 0.9644 0.8462 0.7932 0.7932 0.5321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20985.32306018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39496806 PAW double counting = 18978.64222978 -18834.19182486 entropy T*S EENTRO = 0.03999747 eigenvalues EBANDS = -2133.04845184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42202393 eV energy without entropy = -383.46202140 energy(sigma->0) = -383.43535642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1770115E-04 (-0.1030931E-06) number of electron 184.0000096 magnetization augmentation part 6.1484755 magnetization Broyden mixing: rms(total) = 0.71504E-04 rms(broyden)= 0.71429E-04 rms(prec ) = 0.80711E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8011 8.8703 6.6809 4.3526 2.6117 2.6117 1.9659 1.6238 1.6238 1.2040 1.2040 1.0872 1.0872 1.2748 1.2748 1.0176 1.0176 0.4225 0.4225 0.8681 0.8681 0.5321 0.8936 0.8936 0.7970 0.7970 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20985.32621971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39494774 PAW double counting = 18978.71903491 -18834.26859725 entropy T*S EENTRO = 0.03998907 eigenvalues EBANDS = -2133.04531402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42204163 eV energy without entropy = -383.46203070 energy(sigma->0) = -383.43537132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7216453E-05 (-0.4910335E-07) number of electron 184.0000096 magnetization augmentation part 6.1484755 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14627.82241204 -Hartree energ DENC = -20985.32838683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39493308 PAW double counting = 18978.70277260 -18834.25232902 entropy T*S EENTRO = 0.03998431 eigenvalues EBANDS = -2133.04314062 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42204885 eV energy without entropy = -383.46203316 energy(sigma->0) = -383.43537695 -------------------------------------------------------------------------------------------------------- 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 -57.5601 2 -57.3921 3 -57.9506 4 -57.6600 5 -57.5547 6 -58.0369 7 -93.0335 8 -93.5000 9 -92.9895 10 -92.7271 11 -92.7157 12 -93.1899 13 -93.5949 14 -93.1623 15 -92.7830 16 -92.8807 17 -79.3387 18 -79.6668 19 -80.4091 20 -80.2245 21 -79.5669 22 -79.8568 23 -80.5225 24 -80.3065 25 -71.9121 26 -72.1609 27 -72.1633 28 -71.9421 29 -72.4176 30 -72.2311 31 -41.6772 32 -41.5826 33 -43.3846 34 -41.1899 35 -41.1455 36 -41.2504 37 -41.7486 38 -41.7846 39 -41.7185 40 -44.7352 41 -44.6731 42 -39.6909 43 -39.6824 44 -39.6904 45 -39.7085 46 -39.6728 47 -39.7626 48 -42.8613 49 -42.8852 50 -42.8098 51 -42.9043 52 -41.8002 53 -41.7171 54 -43.5919 55 -41.4191 56 -41.3796 57 -41.5208 58 -41.8306 59 -41.8600 60 -41.8078 61 -44.8429 62 -44.7433 63 -39.9258 64 -39.8953 65 -39.8119 66 -39.8045 67 -39.7805 68 -39.8561 69 -43.1153 70 -43.1093 71 -42.9613 72 -42.9861 E-fermi : -5.1259 XC(G=0): -1.0277 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0817 2.00000 2 -24.9859 2.00000 3 -24.5287 2.00000 4 -24.4297 2.00000 5 -24.2121 2.00000 6 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-0.003 8.439 -0.002 0.005 -18.649 0.003 0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636 total augmentation occupancy for first ion, spin component: 1 7.246 -3.069 0.100 0.202 -0.036 0.015 0.031 -0.006 -3.069 1.328 -0.075 -0.159 0.036 -0.008 -0.017 0.004 0.100 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 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 0.005 -0.002 0.124 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 4960.94682 4142.58942 5524.27334 664.72334 -459.42973 1329.72111 Hartree 6933.02685 6277.58761 7774.70985 565.51382 -386.75312 1278.50248 E(xc) -723.96038 -724.30079 -724.10358 0.26830 -0.29937 -0.04230 Local -13884.84031-12409.83764-15266.69363 -1222.51802 824.42359 -2610.24761 n-local -65.33573 -62.75365 -64.25407 -0.17433 -0.26687 -1.50420 augment 10.92858 10.20090 10.04805 -0.35730 1.46365 -0.02235 Kinetic 2746.96641 2743.17815 2722.76166 -6.80154 21.07953 4.64470 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5050033 -10.5732671 -10.4956417 0.6542712 0.2176763 1.0518361 in kB -1.6920779 -1.8822499 -1.8684310 0.1164732 0.0387507 0.1872475 external PRESSURE = -1.8142529 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 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-.195E+01 0.539E+01 -.433E+01 0.820E-04 -.182E-03 0.220E-03 ----------------------------------------------------------------------------------------------- 0.378E+02 -.577E+02 -.327E+02 -.192E-12 0.298E-12 -.213E-13 -.378E+02 0.577E+02 0.327E+02 0.189E-04 0.672E-03 0.346E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38865 10.54583 4.83778 -0.001669 -0.001421 0.000826 7.94710 7.94216 4.10586 -0.005172 -0.010289 0.003705 4.04143 9.12029 3.35737 -0.001044 -0.002293 -0.004095 19.42426 12.77433 7.35072 0.063233 0.005269 -0.003031 16.55288 11.62706 7.39970 -0.000975 -0.064866 0.042183 17.91997 15.51362 7.35004 0.002580 -0.000464 -0.002634 8.00587 9.80574 4.21168 0.028583 -0.006274 0.007234 4.98794 10.71390 3.62309 0.007341 0.014063 -0.002067 10.74877 10.79007 5.35230 0.030109 0.002551 0.002096 13.41031 9.49159 5.35116 -0.034670 0.068577 -0.055913 11.17969 8.44662 7.22044 -0.023388 0.019494 0.006835 18.24733 11.49851 6.63922 -0.010394 0.055184 0.064241 19.34732 14.50490 6.67797 0.018611 0.041399 0.008017 19.14354 8.44245 6.58026 -0.055940 -0.029754 -0.090839 17.19705 6.41462 5.52475 0.029661 -0.163317 -0.102889 17.04163 7.33227 8.44947 -0.219892 -0.079051 -0.377507 8.38356 10.46477 2.74367 -0.002419 -0.000256 -0.021565 9.20543 10.21221 5.27532 -0.069165 -0.008893 -0.010536 5.72155 11.23311 2.20899 -0.001843 -0.006168 0.007884 3.92733 11.93539 4.02856 0.001624 0.003314 0.003052 18.15461 11.66291 4.99486 -0.020078 -0.003273 0.019948 18.82550 10.00001 6.99715 0.048424 -0.033964 0.021294 19.21698 14.28873 5.02151 0.000640 -0.002984 -0.010730 20.77619 15.33191 6.91292 0.002581 0.023490 0.007592 11.78581 9.52982 5.97876 0.032705 -0.024993 -0.031762 10.30625 9.20329 8.50076 -0.016322 -0.010034 0.001701 14.03264 11.10134 5.41547 0.043344 0.097898 -0.071825 17.78306 7.39667 6.84790 0.042892 0.117439 0.270319 18.09731 7.70659 9.74587 0.284681 0.069640 0.202442 18.24484 5.15741 4.96097 -0.083516 0.089609 0.000284 6.04026 9.97309 5.71464 0.000551 0.005001 0.000283 6.62460 11.56253 5.20004 -0.002581 -0.003091 -0.004063 7.61939 10.86986 2.28201 0.005856 -0.005344 0.002851 7.79253 7.48138 5.09276 -0.005651 -0.004836 0.010886 8.89850 7.56055 3.70507 0.000852 0.001787 -0.003002 7.14373 7.60022 3.43554 -0.000990 0.002394 -0.001794 3.24611 9.24539 2.60649 0.000725 -0.000833 0.000682 3.57511 8.76625 4.29034 -0.000296 0.000801 -0.001295 4.71331 8.32420 3.00301 -0.002437 -0.008864 -0.001139 5.16633 11.69435 1.56098 -0.010253 0.005978 -0.004435 3.07568 11.68928 4.41933 -0.006676 -0.011684 0.006864 11.24109 11.18932 4.00552 -0.006214 0.001166 -0.012963 10.71627 11.96615 6.26781 -0.003772 0.014150 0.014127 14.14574 8.46056 6.14833 0.012817 -0.008370 0.001614 13.48791 9.14457 3.90356 -0.035314 -0.083396 -0.045017 10.23747 7.46484 6.61431 -0.018985 -0.027527 0.002899 12.36539 7.76252 7.80643 0.009381 -0.007590 0.006248 9.35798 9.53355 8.33496 0.010009 -0.004864 0.000698 10.78653 9.81216 9.15937 -0.001171 0.007426 0.004855 14.76411 11.38748 4.76363 -0.079562 -0.078714 -0.038824 14.20511 11.54080 6.31668 -0.139464 0.014956 -0.002233 19.29461 12.80142 8.44608 0.014484 0.004876 0.004564 20.44431 12.39844 7.16452 0.077240 0.025882 0.004441 18.53175 12.50481 4.66222 -0.012019 0.006070 -0.000965 16.53927 11.42581 8.48031 0.088896 0.068102 0.033862 15.92411 10.86501 6.92112 -0.008554 -0.037767 0.036355 16.09849 12.61279 7.21430 0.011753 -0.002561 0.038424 17.89662 16.52194 6.90841 0.004248 -0.000479 0.002836 17.98103 15.62406 8.44426 0.004120 0.003214 -0.003734 16.95780 15.03103 7.12213 -0.004401 -0.002344 0.000065 19.45876 15.03607 4.45191 0.000700 -0.000107 -0.004610 20.78619 16.03256 7.58302 0.001086 -0.010391 -0.015447 19.48817 8.34172 5.12758 0.007322 0.006145 0.023953 20.31772 8.03629 7.40114 0.028534 -0.006942 0.031480 15.94343 5.77517 6.01642 -0.005977 0.005128 0.013150 16.95093 7.27041 4.33182 -0.003168 0.021571 -0.017510 15.92418 8.32065 8.54560 0.040275 -0.028198 0.018621 16.52650 5.94167 8.62463 0.018817 0.025588 0.017684 18.29499 8.67791 9.97686 -0.034485 -0.021425 0.000368 18.90916 7.12572 9.95017 -0.063993 0.014800 -0.011277 18.98362 5.38179 4.29884 0.005950 -0.007072 -0.001673 18.53076 4.40362 5.58045 0.011825 -0.032268 0.007907 ----------------------------------------------------------------------------------- total drift: -0.018557 -0.005072 0.001640 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4220488482 eV energy without entropy= -383.4620331581 energy(sigma->0) = -383.43537695 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.497 0.013 2.182 5 0.674 1.511 0.017 2.202 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.907 10 0.679 0.987 0.239 1.905 11 0.679 0.982 0.236 1.898 12 0.666 0.965 0.339 1.971 13 0.672 0.960 0.318 1.950 14 0.674 0.966 0.275 1.914 15 0.679 0.982 0.237 1.898 16 0.680 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.953 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 2.979 0.005 4.218 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.197 0.006 3.176 26 0.963 2.235 0.014 3.212 27 0.967 2.232 0.014 3.213 28 0.974 2.196 0.006 3.176 29 0.963 2.239 0.014 3.216 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.152 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 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 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 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 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 55.80 3.04 91.95 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 684.041 User time (sec): 613.439 System time (sec): 70.603 Elapsed time (sec): 684.114 Maximum memory used (kb): 1304868. Average memory used (kb): N/A Minor page faults: 385243 Major page faults: 0 Voluntary context switches: 12300