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 09:59:01 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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.260 0.397 0.266- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.558 0.580 0.504- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.603 0.775 0.498- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.48 43 1.50 18 1.65 25 1.74 10 0.442 0.475 0.347- 44 1.49 45 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 46 1.50 47 1.50 26 1.73 25 1.75 12 0.614 0.575 0.452- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 63 1.49 64 1.50 22 1.65 28 1.73 15 0.578 0.320 0.376- 66 1.48 65 1.49 30 1.73 28 1.78 16 0.573 0.365 0.570- 68 1.49 67 1.50 29 1.73 28 1.74 17 0.274 0.521 0.173- 33 0.98 7 1.65 18 0.302 0.512 0.342- 7 1.65 9 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.262- 41 0.97 8 1.67 21 0.609 0.583 0.343- 54 0.97 12 1.65 22 0.634 0.500 0.475- 14 1.65 12 1.65 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.767 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.74 11 1.75 26 0.338 0.461 0.559- 49 1.01 48 1.02 11 1.73 27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73 28 0.598 0.370 0.466- 14 1.73 16 1.74 15 1.78 29 0.608 0.385 0.657- 69 1.03 70 1.05 16 1.73 30 0.612 0.257 0.338- 72 1.01 71 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.216 0.579 0.337- 1 1.11 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.332- 2 1.10 35 0.291 0.378 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.287- 20 0.97 42 0.370 0.561 0.260- 9 1.48 43 0.352 0.599 0.411- 9 1.50 44 0.466 0.424 0.400- 10 1.49 45 0.444 0.456 0.251- 10 1.50 46 0.336 0.374 0.432- 11 1.50 47 0.407 0.389 0.512- 11 1.50 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.01 50 0.487 0.569 0.308- 27 1.02 51 0.466 0.579 0.410- 27 1.02 52 0.649 0.640 0.571- 4 1.10 53 0.688 0.620 0.486- 4 1.10 54 0.622 0.624 0.319- 21 0.97 55 0.558 0.572 0.577- 5 1.10 56 0.537 0.541 0.473- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.826 0.469- 6 1.10 59 0.605 0.781 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.304- 23 0.97 62 0.698 0.802 0.514- 24 0.97 63 0.655 0.416 0.351- 14 1.49 64 0.683 0.401 0.503- 14 1.50 65 0.536 0.289 0.410- 15 1.49 66 0.570 0.363 0.298- 15 1.48 67 0.535 0.414 0.579- 16 1.50 68 0.556 0.296 0.584- 16 1.49 69 0.614 0.434 0.674- 29 1.03 70 0.636 0.355 0.672- 29 1.05 71 0.637 0.268 0.294- 30 1.02 72 0.622 0.219 0.378- 30 1.01 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) 0.208105310 0.528147090 0.313755590 0.259518990 0.397429610 0.266216760 0.129522800 0.457177390 0.215287490 0.653471970 0.638378370 0.498322050 0.557548200 0.579798700 0.504066480 0.602576190 0.775043060 0.497682840 0.261977930 0.490645120 0.272217660 0.161415130 0.536568160 0.233135730 0.353367890 0.540524170 0.348781660 0.441580530 0.475107310 0.347098030 0.367604480 0.423435390 0.472785890 0.613787460 0.574655890 0.451985240 0.650485810 0.724960290 0.453197510 0.643438440 0.421370130 0.447146660 0.578140910 0.320055700 0.375893970 0.572673320 0.364945740 0.570433760 0.273933920 0.521431700 0.172941160 0.301850740 0.511720420 0.342168040 0.185711420 0.562786370 0.138836480 0.126268730 0.597602740 0.261648140 0.609002270 0.583069860 0.342760110 0.633952020 0.499758030 0.475284950 0.647181970 0.713324200 0.342697160 0.697850120 0.766888190 0.469266660 0.387792870 0.477560470 0.390400340 0.338271570 0.460542620 0.558531060 0.462010270 0.555837660 0.350032460 0.598021590 0.369659750 0.466087830 0.608215230 0.384787310 0.657355030 0.612463680 0.256812160 0.338216950 0.196465180 0.499965560 0.372523690 0.216075790 0.579075710 0.337469190 0.248891960 0.544050630 0.143288660 0.254151220 0.374113800 0.331828270 0.291176110 0.378151640 0.239392520 0.232738950 0.380900450 0.221163360 0.103148730 0.463846720 0.165164510 0.113763860 0.439882650 0.277445260 0.151573820 0.416878490 0.191873040 0.166953660 0.585960580 0.096087390 0.097699080 0.584704900 0.286616220 0.369934710 0.561291890 0.259789060 0.351911190 0.599277230 0.410671490 0.466352530 0.424006250 0.399747470 0.443571180 0.456034630 0.250647240 0.336212350 0.373880430 0.432457670 0.407183570 0.388747000 0.511988440 0.306622150 0.477064180 0.546709410 0.353881910 0.491739490 0.601806320 0.487169310 0.569095930 0.308043350 0.466190280 0.578564750 0.410007850 0.648992370 0.639682780 0.571329230 0.687701830 0.620435200 0.485866000 0.622356930 0.623828120 0.319220060 0.557591140 0.571802110 0.576577290 0.536738860 0.540780890 0.473316200 0.541872420 0.628703910 0.490458940 0.601603720 0.825512760 0.468524200 0.604731030 0.780668710 0.570626140 0.570426540 0.750898840 0.483098970 0.654009750 0.750915410 0.304487330 0.697926440 0.801815400 0.514452720 0.654600870 0.416300030 0.350911400 0.682592550 0.400993830 0.502519770 0.536330320 0.288800060 0.410264890 0.569958820 0.363267970 0.297748040 0.535292960 0.413973540 0.579414750 0.556380440 0.295510060 0.583889600 0.614383460 0.434171810 0.673808580 0.635903370 0.354877820 0.672384720 0.637047580 0.268301120 0.293742270 0.621827270 0.218805780 0.378212920 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) 0.20810531 0.52814709 0.31375559 0.25951899 0.39742961 0.26621676 0.12952280 0.45717739 0.21528749 0.65347197 0.63837837 0.49832205 0.55754820 0.57979870 0.50406648 0.60257619 0.77504306 0.49768284 0.26197793 0.49064512 0.27221766 0.16141513 0.53656816 0.23313573 0.35336789 0.54052417 0.34878166 0.44158053 0.47510731 0.34709803 0.36760448 0.42343539 0.47278589 0.61378746 0.57465589 0.45198524 0.65048581 0.72496029 0.45319751 0.64343844 0.42137013 0.44714666 0.57814091 0.32005570 0.37589397 0.57267332 0.36494574 0.57043376 0.27393392 0.52143170 0.17294116 0.30185074 0.51172042 0.34216804 0.18571142 0.56278637 0.13883648 0.12626873 0.59760274 0.26164814 0.60900227 0.58306986 0.34276011 0.63395202 0.49975803 0.47528495 0.64718197 0.71332420 0.34269716 0.69785012 0.76688819 0.46926666 0.38779287 0.47756047 0.39040034 0.33827157 0.46054262 0.55853106 0.46201027 0.55583766 0.35003246 0.59802159 0.36965975 0.46608783 0.60821523 0.38478731 0.65735503 0.61246368 0.25681216 0.33821695 0.19646518 0.49996556 0.37252369 0.21607579 0.57907571 0.33746919 0.24889196 0.54405063 0.14328866 0.25415122 0.37411380 0.33182827 0.29117611 0.37815164 0.23939252 0.23273895 0.38090045 0.22116336 0.10314873 0.46384672 0.16516451 0.11376386 0.43988265 0.27744526 0.15157382 0.41687849 0.19187304 0.16695366 0.58596058 0.09608739 0.09769908 0.58470490 0.28661622 0.36993471 0.56129189 0.25978906 0.35191119 0.59927723 0.41067149 0.46635253 0.42400625 0.39974747 0.44357118 0.45603463 0.25064724 0.33621235 0.37388043 0.43245767 0.40718357 0.38874700 0.51198844 0.30662215 0.47706418 0.54670941 0.35388191 0.49173949 0.60180632 0.48716931 0.56909593 0.30804335 0.46619028 0.57856475 0.41000785 0.64899237 0.63968278 0.57132923 0.68770183 0.62043520 0.48586600 0.62235693 0.62382812 0.31922006 0.55759114 0.57180211 0.57657729 0.53673886 0.54078089 0.47331620 0.54187242 0.62870391 0.49045894 0.60160372 0.82551276 0.46852420 0.60473103 0.78066871 0.57062614 0.57042654 0.75089884 0.48309897 0.65400975 0.75091541 0.30448733 0.69792644 0.80181540 0.51445272 0.65460087 0.41630003 0.35091140 0.68259255 0.40099383 0.50251977 0.53633032 0.28880006 0.41026489 0.56995882 0.36326797 0.29774804 0.53529296 0.41397354 0.57941475 0.55638044 0.29551006 0.58388960 0.61438346 0.43417181 0.67380858 0.63590337 0.35487782 0.67238472 0.63704758 0.26830112 0.29374227 0.62182727 0.21880578 0.37821292 position of ions in cartesian coordinates (Angst): 6.24315930 10.56294180 4.70633385 7.78556970 7.94859220 3.99325140 3.88568400 9.14354780 3.22931235 19.60415910 12.76756740 7.47483075 16.72644600 11.59597400 7.56099720 18.07728570 15.50086120 7.46524260 7.85933790 9.81290240 4.08326490 4.84245390 10.73136320 3.49703595 10.60103670 10.81048340 5.23172490 13.24741590 9.50214620 5.20647045 11.02813440 8.46870780 7.09178835 18.41362380 11.49311780 6.77977860 19.51457430 14.49920580 6.79796265 19.30315320 8.42740260 6.70719990 17.34422730 6.40111400 5.63840955 17.18019960 7.29891480 8.55650640 8.21801760 10.42863400 2.59411740 9.05552220 10.23440840 5.13252060 5.57134260 11.25572740 2.08254720 3.78806190 11.95205480 3.92472210 18.27006810 11.66139720 5.14140165 19.01856060 9.99516060 7.12927425 19.41545910 14.26648400 5.14045740 20.93550360 15.33776380 7.03899990 11.63378610 9.55120940 5.85600510 10.14814710 9.21085240 8.37796590 13.86030810 11.11675320 5.25048690 17.94064770 7.39319500 6.99131745 18.24645690 7.69574620 9.86032545 18.37391040 5.13624320 5.07325425 5.89395540 9.99931120 5.58785535 6.48227370 11.58151420 5.06203785 7.46675880 10.88101260 2.14932990 7.62453660 7.48227600 4.97742405 8.73528330 7.56303280 3.59088780 6.98216850 7.61800900 3.31745040 3.09446190 9.27693440 2.47746765 3.41291580 8.79765300 4.16167890 4.54721460 8.33756980 2.87809560 5.00860980 11.71921160 1.44131085 2.93097240 11.69409800 4.29924330 11.09804130 11.22583780 3.89683590 10.55733570 11.98554460 6.16007235 13.99057590 8.48012500 5.99621205 13.30713540 9.12069260 3.75970860 10.08637050 7.47760860 6.48686505 12.21550710 7.77494000 7.67982660 9.19866450 9.54128360 8.20064115 10.61645730 9.83478980 9.02709480 14.61507930 11.38191860 4.62065025 13.98570840 11.57129500 6.15011775 19.46977110 12.79365560 8.56993845 20.63105490 12.40870400 7.28799000 18.67070790 12.47656240 4.78830090 16.72773420 11.43604220 8.64865935 16.10216580 10.81561780 7.09974300 16.25617260 12.57407820 7.35688410 18.04811160 16.51025520 7.02786300 18.14193090 15.61337420 8.55939210 17.11279620 15.01797680 7.24648455 19.62029250 15.01830820 4.56730995 20.93779320 16.03630800 7.71679080 19.63802610 8.32600060 5.26367100 20.47777650 8.01987660 7.53779655 16.08990960 5.77600120 6.15397335 17.09876460 7.26535940 4.46622060 16.05878880 8.27947080 8.69122125 16.69141320 5.91020120 8.75834400 18.43150380 8.68343620 10.10712870 19.07710110 7.09755640 10.08577080 19.11142740 5.36602240 4.40613405 18.65481810 4.37611560 5.67319380 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2392 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) : 0.1447490E+04 (-0.4419321E+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 = 14171.63649116 -Hartree energ DENC = -19691.11960519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76084130 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00285132 eigenvalues EBANDS = -1102.63466723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1447.49016090 eV energy without entropy = 1447.49301222 energy(sigma->0) = 1447.49111134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223546E+04 (-0.1147480E+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 = 14171.63649116 -Hartree energ DENC = -19691.11960519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76084130 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05226764 eigenvalues EBANDS = -2326.23534156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 223.94460553 eV energy without entropy = 223.89233789 energy(sigma->0) = 223.92718298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5866029E+03 (-0.5834141E+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 = 14171.63649116 -Hartree energ DENC = -19691.11960519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76084130 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03667069 eigenvalues EBANDS = -2912.82265339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.65830325 eV energy without entropy = -362.69497394 energy(sigma->0) = -362.67052681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7062692E+02 (-0.7038528E+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 = 14171.63649116 -Hartree energ DENC = -19691.11960519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76084130 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03900528 eigenvalues EBANDS = -2983.45190966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.28522492 eV energy without entropy = -433.32423021 energy(sigma->0) = -433.29822669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1589104E+01 (-0.1586482E+01) number of electron 183.9999951 magnetization augmentation part 8.2768356 magnetization Broyden mixing: rms(total) = 0.42586E+01 rms(broyden)= 0.42561E+01 rms(prec ) = 0.44185E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -19691.11960519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.76084130 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03918662 eigenvalues EBANDS = -2985.04119515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87432908 eV energy without entropy = -434.91351570 energy(sigma->0) = -434.88739129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4585685E+02 (-0.1477517E+02) number of electron 183.9999967 magnetization augmentation part 6.3829907 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21194E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20119.52641873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.04212398 PAW double counting = 10124.25374456 -9978.75658689 entropy T*S EENTRO = 0.05558814 eigenvalues EBANDS = -2530.96413071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01748289 eV energy without entropy = -389.07307103 energy(sigma->0) = -389.03601227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3459838E+01 (-0.1280072E+01) number of electron 183.9999967 magnetization augmentation part 6.0931013 magnetization Broyden mixing: rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2833 1.2833 1.2833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20261.86646403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.21656729 PAW double counting = 15021.77464992 -14876.99378786 entropy T*S EENTRO = 0.02945205 eigenvalues EBANDS = -2392.59625883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.55764470 eV energy without entropy = -385.58709675 energy(sigma->0) = -385.56746205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1462732E+01 (-0.2312883E+00) number of electron 183.9999967 magnetization augmentation part 6.1892742 magnetization Broyden mixing: rms(total) = 0.43962E+00 rms(broyden)= 0.43953E+00 rms(prec ) = 0.45948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 2.2420 1.0690 1.0690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20334.86315106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.18938038 PAW double counting = 17215.46300268 -17070.89011428 entropy T*S EENTRO = 0.04497574 eigenvalues EBANDS = -2321.91720340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.09491319 eV energy without entropy = -384.13988893 energy(sigma->0) = -384.10990511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5329876E+00 (-0.1939408E+00) number of electron 183.9999967 magnetization augmentation part 6.1625197 magnetization Broyden mixing: rms(total) = 0.15120E+00 rms(broyden)= 0.15101E+00 rms(prec ) = 0.16974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2908 2.2927 1.0529 0.9641 0.8535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20415.92048766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.30716332 PAW double counting = 18873.09111770 -18728.82025823 entropy T*S EENTRO = 0.03542903 eigenvalues EBANDS = -2244.13308648 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56192557 eV energy without entropy = -383.59735460 energy(sigma->0) = -383.57373524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8982934E-01 (-0.2901358E-01) number of electron 183.9999966 magnetization augmentation part 6.1536840 magnetization Broyden mixing: rms(total) = 0.10273E+00 rms(broyden)= 0.10258E+00 rms(prec ) = 0.11942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 2.3016 1.1441 0.9448 0.7915 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20433.19349364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.80288710 PAW double counting = 18979.87437924 -18835.58314325 entropy T*S EENTRO = 0.04327894 eigenvalues EBANDS = -2227.29420137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47209623 eV energy without entropy = -383.51537516 energy(sigma->0) = -383.48652254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2739876E-01 (-0.7433696E-02) number of electron 183.9999967 magnetization augmentation part 6.1491182 magnetization Broyden mixing: rms(total) = 0.11363E+00 rms(broyden)= 0.11337E+00 rms(prec ) = 0.13085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1417 2.2589 1.2811 1.0341 1.0341 0.8974 0.3444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20443.83371707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03091262 PAW double counting = 19004.68627290 -18860.36394492 entropy T*S EENTRO = 0.05246292 eigenvalues EBANDS = -2216.89488066 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44469747 eV energy without entropy = -383.49716039 energy(sigma->0) = -383.46218511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1938112E-01 (-0.2915815E-01) number of electron 183.9999967 magnetization augmentation part 6.1524961 magnetization Broyden mixing: rms(total) = 0.89202E-01 rms(broyden)= 0.88817E-01 rms(prec ) = 0.10345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0825 2.2370 1.4746 1.0134 1.0134 0.7673 0.7673 0.3046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20454.99940328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20413544 PAW double counting = 18994.26268479 -18849.89769194 entropy T*S EENTRO = 0.05391274 eigenvalues EBANDS = -2205.92715086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42531635 eV energy without entropy = -383.47922910 energy(sigma->0) = -383.44328727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1264766E-01 (-0.1125941E-01) number of electron 183.9999966 magnetization augmentation part 6.1466234 magnetization Broyden mixing: rms(total) = 0.68496E-01 rms(broyden)= 0.68261E-01 rms(prec ) = 0.81918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0749 2.0498 2.0498 1.0690 1.0690 0.8116 0.8116 0.3693 0.3693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20463.00151433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.36640744 PAW double counting = 18995.25778015 -18850.87798529 entropy T*S EENTRO = 0.05096987 eigenvalues EBANDS = -2198.08652330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41266869 eV energy without entropy = -383.46363857 energy(sigma->0) = -383.42965865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1478969E-01 (-0.4573047E-02) number of electron 183.9999966 magnetization augmentation part 6.1464643 magnetization Broyden mixing: rms(total) = 0.48727E-01 rms(broyden)= 0.48604E-01 rms(prec ) = 0.60830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1015 2.2487 2.2487 1.1924 1.1924 1.0324 0.6707 0.6707 0.3290 0.3290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20476.70872614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57998103 PAW double counting = 18977.84415923 -18833.42771479 entropy T*S EENTRO = 0.05141314 eigenvalues EBANDS = -2184.61518822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39787900 eV energy without entropy = -383.44929214 energy(sigma->0) = -383.41501672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1102729E-03 (-0.9431699E-02) number of electron 183.9999968 magnetization augmentation part 6.1454354 magnetization Broyden mixing: rms(total) = 0.59083E-01 rms(broyden)= 0.58875E-01 rms(prec ) = 0.66930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 2.6339 2.6339 1.0867 1.0867 0.9059 0.9059 0.8482 0.3663 0.3663 0.2921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20489.82859424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78298352 PAW double counting = 18968.30255329 -18823.86226989 entropy T*S EENTRO = 0.05030871 eigenvalues EBANDS = -2171.72116743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39798928 eV energy without entropy = -383.44829799 energy(sigma->0) = -383.41475885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4630702E-02 (-0.7604619E-03) number of electron 183.9999967 magnetization augmentation part 6.1443699 magnetization Broyden mixing: rms(total) = 0.37027E-01 rms(broyden)= 0.37019E-01 rms(prec ) = 0.42933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1458 3.2478 2.5135 0.9896 0.9896 1.1023 1.1023 1.0351 0.4818 0.4818 0.3367 0.3235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20499.68225878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91073966 PAW double counting = 18951.12894259 -18806.66752623 entropy T*S EENTRO = 0.04957524 eigenvalues EBANDS = -2162.01102780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39335857 eV energy without entropy = -383.44293382 energy(sigma->0) = -383.40988365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4820983E-02 (-0.6828564E-03) number of electron 183.9999967 magnetization augmentation part 6.1422000 magnetization Broyden mixing: rms(total) = 0.19427E-01 rms(broyden)= 0.19370E-01 rms(prec ) = 0.24020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1872 3.6207 2.4752 1.2685 1.2685 1.0139 1.0139 1.1048 0.7414 0.5254 0.5254 0.3731 0.3151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20509.21509382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01869833 PAW double counting = 18936.98765510 -18792.51528110 entropy T*S EENTRO = 0.04923218 eigenvalues EBANDS = -2152.60158700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39817956 eV energy without entropy = -383.44741174 energy(sigma->0) = -383.41459028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1215533E-01 (-0.4105059E-03) number of electron 183.9999967 magnetization augmentation part 6.1411529 magnetization Broyden mixing: rms(total) = 0.18610E-01 rms(broyden)= 0.18527E-01 rms(prec ) = 0.21844E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2522 4.1138 2.4391 2.0153 1.1671 1.1671 1.0217 1.0217 0.9326 0.6207 0.5476 0.5476 0.3679 0.3165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20516.99814721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06807803 PAW double counting = 18924.75752035 -18780.28230677 entropy T*S EENTRO = 0.04834536 eigenvalues EBANDS = -2144.88202141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41033489 eV energy without entropy = -383.45868025 energy(sigma->0) = -383.42645001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9933675E-02 (-0.2167619E-03) number of electron 183.9999967 magnetization augmentation part 6.1409710 magnetization Broyden mixing: rms(total) = 0.18447E-01 rms(broyden)= 0.18399E-01 rms(prec ) = 0.20294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2709 4.3802 2.5047 2.0618 1.4060 1.0175 1.0175 1.0543 1.0543 0.8001 0.8001 0.5071 0.5071 0.3640 0.3172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20522.67417312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09731338 PAW double counting = 18920.56737072 -18776.09150418 entropy T*S EENTRO = 0.04892487 eigenvalues EBANDS = -2139.24639700 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42026856 eV energy without entropy = -383.46919343 energy(sigma->0) = -383.43657685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5765007E-02 (-0.6123127E-04) number of electron 183.9999967 magnetization augmentation part 6.1413991 magnetization Broyden mixing: rms(total) = 0.10460E-01 rms(broyden)= 0.10455E-01 rms(prec ) = 0.11706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 5.0517 2.5393 2.3209 1.5794 1.0672 1.0672 1.1153 1.1153 0.8963 0.8963 0.6781 0.5195 0.5195 0.3649 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20524.78019766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09625378 PAW double counting = 18920.47877550 -18776.00170670 entropy T*S EENTRO = 0.04871947 eigenvalues EBANDS = -2137.14607472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42603357 eV energy without entropy = -383.47475304 energy(sigma->0) = -383.44227339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7089384E-02 (-0.5042078E-04) number of electron 183.9999967 magnetization augmentation part 6.1410669 magnetization Broyden mixing: rms(total) = 0.61416E-02 rms(broyden)= 0.61363E-02 rms(prec ) = 0.69991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 6.2158 2.9273 2.3390 1.6562 1.2186 1.2186 0.9945 0.9945 0.9489 0.9489 0.7834 0.7834 0.5162 0.5162 0.3647 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20527.18639136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10174100 PAW double counting = 18924.51532221 -18780.03821056 entropy T*S EENTRO = 0.04875093 eigenvalues EBANDS = -2134.75253192 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43312295 eV energy without entropy = -383.48187388 energy(sigma->0) = -383.44937326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4212062E-02 (-0.2043852E-04) number of electron 183.9999967 magnetization augmentation part 6.1411909 magnetization Broyden mixing: rms(total) = 0.22288E-02 rms(broyden)= 0.21990E-02 rms(prec ) = 0.27829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 6.7406 3.1081 2.3309 1.8209 1.2536 1.2536 1.0141 1.0141 1.0765 1.0765 0.8653 0.8065 0.8065 0.5165 0.5165 0.3647 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20528.50420301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10002773 PAW double counting = 18925.38734855 -18780.90933577 entropy T*S EENTRO = 0.04880396 eigenvalues EBANDS = -2133.43817323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43733502 eV energy without entropy = -383.48613898 energy(sigma->0) = -383.45360300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3811159E-02 (-0.2128616E-04) number of electron 183.9999967 magnetization augmentation part 6.1413079 magnetization Broyden mixing: rms(total) = 0.32155E-02 rms(broyden)= 0.32074E-02 rms(prec ) = 0.35906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 6.9801 3.1610 2.3597 1.8099 1.8099 1.0116 1.0116 1.0938 1.0938 0.9799 0.9799 0.8061 0.8061 0.6983 0.5163 0.5163 0.3647 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.01978049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09535082 PAW double counting = 18927.58422557 -18783.10587499 entropy T*S EENTRO = 0.04884777 eigenvalues EBANDS = -2132.92211161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44114618 eV energy without entropy = -383.48999394 energy(sigma->0) = -383.45742877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1186157E-02 (-0.2643871E-05) number of electron 183.9999967 magnetization augmentation part 6.1412065 magnetization Broyden mixing: rms(total) = 0.20102E-02 rms(broyden)= 0.20097E-02 rms(prec ) = 0.22833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5280 7.3632 3.2607 2.2915 2.2915 2.3427 1.1698 1.1698 0.9973 0.9973 1.1195 0.8525 0.8525 0.9001 0.9001 0.8091 0.5165 0.5165 0.3647 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.17696590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09457183 PAW double counting = 18928.04225772 -18783.56386424 entropy T*S EENTRO = 0.04880394 eigenvalues EBANDS = -2132.76533243 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44233233 eV energy without entropy = -383.49113628 energy(sigma->0) = -383.45860031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1688695E-02 (-0.8734282E-05) number of electron 183.9999967 magnetization augmentation part 6.1411530 magnetization Broyden mixing: rms(total) = 0.91906E-03 rms(broyden)= 0.91338E-03 rms(prec ) = 0.10961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5627 7.8295 4.1220 2.3460 2.3460 1.8579 1.2036 1.2036 1.0303 1.0303 1.1421 1.1421 0.9055 0.9055 0.8468 0.8468 0.7815 0.5164 0.5164 0.3647 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.32086089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09123278 PAW double counting = 18928.22441257 -18783.74578174 entropy T*S EENTRO = 0.04875827 eigenvalues EBANDS = -2132.61997877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44402103 eV energy without entropy = -383.49277930 energy(sigma->0) = -383.46027378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7058660E-03 (-0.2622881E-05) number of electron 183.9999967 magnetization augmentation part 6.1411164 magnetization Broyden mixing: rms(total) = 0.91427E-03 rms(broyden)= 0.91408E-03 rms(prec ) = 0.10254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6089 8.2001 4.3461 2.5305 2.5305 1.7535 1.7535 1.2192 1.2192 0.9987 0.9987 1.1322 1.1322 0.8399 0.8399 0.9295 0.8243 0.8243 0.5165 0.5165 0.3647 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.40127589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08993226 PAW double counting = 18929.08857133 -18784.61011625 entropy T*S EENTRO = 0.04876931 eigenvalues EBANDS = -2132.53880441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44472689 eV energy without entropy = -383.49349621 energy(sigma->0) = -383.46098333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3094704E-03 (-0.8876704E-06) number of electron 183.9999967 magnetization augmentation part 6.1410824 magnetization Broyden mixing: rms(total) = 0.63664E-03 rms(broyden)= 0.63418E-03 rms(prec ) = 0.72091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6429 8.2145 5.0493 2.4999 2.4999 2.1766 2.1766 1.1196 1.1196 1.1409 1.1409 0.9956 0.9956 1.0302 0.8478 0.8478 0.9431 0.8157 0.8157 0.5165 0.5165 0.3647 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.42341716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08935650 PAW double counting = 18928.76054157 -18784.28209389 entropy T*S EENTRO = 0.04876071 eigenvalues EBANDS = -2132.51638085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44503636 eV energy without entropy = -383.49379707 energy(sigma->0) = -383.46128993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2426405E-03 (-0.1030093E-05) number of electron 183.9999967 magnetization augmentation part 6.1410632 magnetization Broyden mixing: rms(total) = 0.31497E-03 rms(broyden)= 0.31271E-03 rms(prec ) = 0.35952E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6233 8.3402 5.1170 2.5596 2.5596 2.1193 2.1193 1.1600 1.1600 1.1517 1.1517 1.0066 1.0066 0.9903 0.9903 0.8487 0.8487 0.8454 0.8231 0.8231 0.5165 0.5165 0.3647 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.42650493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08902088 PAW double counting = 18928.60244387 -18784.12416226 entropy T*S EENTRO = 0.04877016 eigenvalues EBANDS = -2132.51304350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44527900 eV energy without entropy = -383.49404917 energy(sigma->0) = -383.46153572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4904806E-04 (-0.2184207E-06) number of electron 183.9999967 magnetization augmentation part 6.1410684 magnetization Broyden mixing: rms(total) = 0.18933E-03 rms(broyden)= 0.18898E-03 rms(prec ) = 0.23128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6251 8.3872 5.3682 2.6747 2.6747 1.8956 1.8956 1.3680 1.3680 1.2012 1.2012 0.9983 0.9983 1.0158 1.0158 1.0785 0.8579 0.8579 0.8192 0.8192 0.7934 0.5165 0.5165 0.3647 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.43392964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08893195 PAW double counting = 18928.50199518 -18784.02362914 entropy T*S EENTRO = 0.04877262 eigenvalues EBANDS = -2132.50566578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44532805 eV energy without entropy = -383.49410067 energy(sigma->0) = -383.46158559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6332392E-04 (-0.2376760E-06) number of electron 183.9999967 magnetization augmentation part 6.1410768 magnetization Broyden mixing: rms(total) = 0.22366E-03 rms(broyden)= 0.22345E-03 rms(prec ) = 0.24960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6420 8.5388 5.7025 2.9855 2.4687 1.9188 1.9188 1.9121 1.1180 1.1180 1.1744 1.1744 1.0713 1.0713 1.0122 1.0122 0.3171 0.3647 0.5165 0.5165 0.8526 0.8526 0.9553 0.8258 0.8258 0.8251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.43821662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08882691 PAW double counting = 18928.36114893 -18783.88273808 entropy T*S EENTRO = 0.04877416 eigenvalues EBANDS = -2132.50138344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44539138 eV energy without entropy = -383.49416554 energy(sigma->0) = -383.46164943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4851110E-04 (-0.1264090E-06) number of electron 183.9999967 magnetization augmentation part 6.1410832 magnetization Broyden mixing: rms(total) = 0.13313E-03 rms(broyden)= 0.13309E-03 rms(prec ) = 0.15086E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6752 8.6178 6.0826 3.3309 2.4908 2.3399 1.9123 1.9123 1.3271 1.3271 1.1495 1.1495 0.9979 0.9979 1.0658 1.0658 0.3171 0.3647 0.5165 0.5165 0.8519 0.8519 0.9948 0.8770 0.8770 0.8102 0.8102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.44961917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08892528 PAW double counting = 18928.27858993 -18783.80022739 entropy T*S EENTRO = 0.04877260 eigenvalues EBANDS = -2132.49007790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44543989 eV energy without entropy = -383.49421249 energy(sigma->0) = -383.46169742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2605235E-04 (-0.1455642E-06) number of electron 183.9999967 magnetization augmentation part 6.1410808 magnetization Broyden mixing: rms(total) = 0.13930E-03 rms(broyden)= 0.13923E-03 rms(prec ) = 0.15007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7085 8.6924 6.3911 3.8101 2.6394 2.2746 2.2746 2.2728 1.1509 1.1509 1.1549 1.1549 1.0359 1.0359 0.9908 0.9908 0.3171 0.3647 0.5165 0.5165 1.0818 1.0818 1.0679 0.8561 0.8561 0.8204 0.8204 0.8099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.45675531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08898827 PAW double counting = 18928.22854372 -18783.75021593 entropy T*S EENTRO = 0.04877393 eigenvalues EBANDS = -2132.48299737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44546594 eV energy without entropy = -383.49423987 energy(sigma->0) = -383.46172392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1873533E-04 (-0.6879385E-07) number of electron 183.9999967 magnetization augmentation part 6.1410788 magnetization Broyden mixing: rms(total) = 0.85078E-04 rms(broyden)= 0.84736E-04 rms(prec ) = 0.92356E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6998 8.8469 6.6244 4.1842 2.5144 2.5144 1.9073 1.9073 1.1838 1.1838 1.4111 1.2089 1.2089 1.1065 1.1065 0.9967 0.9967 0.3171 0.3647 0.5165 0.5165 0.8609 0.8609 0.9871 0.9871 0.8442 0.8442 0.7965 0.7965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.46411096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08896997 PAW double counting = 18928.24527464 -18783.76691935 entropy T*S EENTRO = 0.04877128 eigenvalues EBANDS = -2132.47566701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44548468 eV energy without entropy = -383.49425595 energy(sigma->0) = -383.46174177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3730927E-05 (-0.4983016E-07) number of electron 183.9999967 magnetization augmentation part 6.1410788 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14171.63649116 -Hartree energ DENC = -20529.46552456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08897318 PAW double counting = 18928.25290920 -18783.77454745 entropy T*S EENTRO = 0.04877094 eigenvalues EBANDS = -2132.47426647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44548841 eV energy without entropy = -383.49425934 energy(sigma->0) = -383.46174539 -------------------------------------------------------------------------------------------------------- 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 -57.5408 2 -57.3812 3 -57.9495 4 -57.6517 5 -57.5635 6 -58.0483 7 -93.0229 8 -93.4870 9 -93.0563 10 -92.7843 11 -92.7729 12 -93.1670 13 -93.5874 14 -93.1265 15 -92.8920 16 -92.8155 17 -79.3426 18 -79.7222 19 -80.4123 20 -80.2101 21 -79.5691 22 -79.7562 23 -80.4954 24 -80.2880 25 -72.0048 26 -72.2226 27 -72.2332 28 -71.9451 29 -72.2551 30 -72.3470 31 -41.6731 32 -41.5717 33 -43.3604 34 -41.1718 35 -41.1345 36 -41.2411 37 -41.7620 38 -41.7882 39 -41.7151 40 -44.7289 41 -44.6429 42 -39.7692 43 -39.7080 44 -39.7351 45 -39.7359 46 -39.6787 47 -39.7583 48 -42.8815 49 -42.9595 50 -42.8909 51 -42.9642 52 -41.7816 53 -41.6895 54 -43.6709 55 -41.3960 56 -41.3268 57 -41.4311 58 -41.8387 59 -41.8675 60 -41.8085 61 -44.8547 62 -44.6802 63 -40.0017 64 -39.7865 65 -39.8850 66 -39.9847 67 -39.7321 68 -39.8869 69 -42.7938 70 -42.6816 71 -43.0269 72 -43.1776 E-fermi : -5.2096 XC(G=0): -1.0347 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0586 2.00000 2 -24.9791 2.00000 3 -24.4965 2.00000 4 -24.4194 2.00000 5 -24.1751 2.00000 6 -24.0551 2.00000 7 -23.6444 2.00000 8 -23.5200 2.00000 9 -20.5471 2.00000 10 -20.5350 2.00000 11 -20.3311 2.00000 12 -20.2412 2.00000 13 -19.5818 2.00000 14 -19.5200 2.00000 15 -17.3101 2.00000 16 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0.031 -0.007 -3.076 1.332 -0.079 -0.159 0.039 -0.009 -0.018 0.004 0.104 -0.079 1.590 -0.001 -0.006 0.137 -0.003 0.005 0.201 -0.159 -0.001 1.588 0.002 -0.003 0.131 -0.002 -0.043 0.039 -0.006 0.002 1.601 0.005 -0.002 0.124 0.015 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 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 4992.75142 3839.18911 5339.68325 627.49916 -453.18027 1335.48521 Hartree 6984.00971 5968.49768 7576.96253 532.17069 -381.01780 1299.83208 E(xc) -723.72022 -723.96082 -723.83818 0.24696 -0.25204 -0.08713 Local -13968.53288-11796.79751-14884.49890 -1152.81642 812.68917 -2639.04623 n-local -65.05741 -62.50514 -63.74854 -0.26042 -0.72096 -2.24388 augment 10.95279 10.15685 10.03594 -0.28729 1.48657 0.03599 Kinetic 2745.47227 2740.65851 2722.04736 -5.71525 19.87432 5.80554 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.3615905 -11.9985752 -10.5937939 0.8374276 -1.1210183 -0.2184189 in kB -2.0225870 -2.1359828 -1.8859040 0.1490786 -0.1995633 -0.0388829 external PRESSURE = -2.0148246 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.853E-13 -.114E-12 0.192E-12 -.394E+02 0.596E+02 0.346E+02 0.202E-02 -.115E-02 0.192E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.24316 10.56294 4.70633 0.080470 0.007217 0.004318 7.78557 7.94859 3.99325 0.034834 -0.019067 0.030619 3.88568 9.14355 3.22931 0.024594 0.008600 0.010518 19.60416 12.76757 7.47483 -0.007212 0.090531 0.002821 16.72645 11.59597 7.56100 -0.138128 0.105932 -0.072142 18.07729 15.50086 7.46524 -0.007549 -0.005491 0.003528 7.85934 9.81290 4.08326 -0.243492 -0.118384 -0.080867 4.84245 10.73136 3.49704 -0.011189 0.015482 0.013529 10.60104 10.81048 5.23172 -0.142597 0.152443 0.069746 13.24742 9.50215 5.20647 0.027141 0.050095 -0.161395 11.02813 8.46871 7.09179 -0.004146 -0.233649 0.115139 18.41362 11.49312 6.77978 0.091666 -0.205500 0.127623 19.51457 14.49921 6.79796 0.036465 -0.037403 -0.018026 19.30315 8.42740 6.70720 0.030435 0.155773 0.364828 17.34423 6.40111 5.63841 0.097190 0.052608 0.555641 17.18020 7.29891 8.55651 0.153105 0.263227 0.438124 8.21802 10.42863 2.59412 -0.056978 0.135733 -0.124215 9.05552 10.23441 5.13252 0.171739 0.051968 0.122570 5.57134 11.25573 2.08255 -0.028702 0.023071 -0.022165 3.78806 11.95205 3.92472 -0.066418 -0.026411 0.004486 18.27007 11.66140 5.14140 -0.084489 -0.197294 0.034459 19.01856 9.99516 7.12927 -0.029891 0.005666 -0.101664 19.41546 14.26648 5.14046 -0.084248 -0.100386 0.115813 20.93550 15.33776 7.03900 -0.000417 0.177165 0.156333 11.63379 9.55121 5.85601 0.021890 -0.003112 -0.056647 10.14815 9.21085 8.37797 -0.189305 0.007960 -0.125761 13.86031 11.11675 5.25049 0.065847 -0.018397 -0.021734 17.94065 7.39319 6.99132 -0.124124 -0.290786 -0.663834 18.24646 7.69575 9.86033 0.943833 -0.074953 0.421486 18.37391 5.13624 5.07325 -0.005340 0.409200 -0.360416 5.89396 9.99931 5.58786 -0.000571 -0.011052 0.015588 6.48227 11.58151 5.06204 -0.009713 -0.003235 -0.005719 7.46676 10.88101 2.14933 0.100005 -0.099680 0.074835 7.62454 7.48228 4.97742 0.003056 0.025309 -0.014793 8.73528 7.56303 3.59089 -0.012456 -0.015345 0.003936 6.98217 7.61801 3.31745 -0.002918 -0.004858 -0.000504 3.09446 9.27693 2.47747 -0.034379 0.000919 -0.029085 3.41292 8.79765 4.16168 -0.008429 -0.004592 0.009280 4.54721 8.33757 2.87810 0.007359 0.003382 -0.001915 5.00861 11.71921 1.44131 0.022196 -0.007861 0.009818 2.93097 11.69410 4.29924 0.041857 0.021010 -0.022085 11.09804 11.22584 3.89684 0.018180 0.008393 -0.082897 10.55734 11.98554 6.16007 -0.001596 -0.086814 -0.051541 13.99058 8.48012 5.99621 0.060171 -0.078485 0.072460 13.30714 9.12069 3.75971 -0.041340 -0.005918 0.047203 10.08637 7.47761 6.48687 0.032407 0.048740 0.021332 12.21551 7.77494 7.67983 -0.067302 0.063538 -0.039768 9.19866 9.54128 8.20064 0.098906 -0.057645 0.015340 10.61646 9.83479 9.02709 0.085441 0.070530 0.087853 14.61508 11.38192 4.62065 0.006393 -0.002041 -0.053801 13.98571 11.57129 6.15012 0.013748 0.071756 0.109816 19.46977 12.79366 8.56994 0.047618 0.018677 0.003866 20.63105 12.40870 7.28799 0.007637 -0.019368 0.007853 18.67071 12.47656 4.78830 0.094701 0.215627 -0.082446 16.72773 11.43604 8.64866 0.051660 -0.018651 -0.002595 16.10217 10.81562 7.09974 -0.085802 0.010668 0.052744 16.25617 12.57408 7.35688 0.018406 -0.092357 0.025817 18.04811 16.51026 7.02786 0.007493 0.013173 -0.020611 18.14193 15.61337 8.55939 0.017159 -0.006257 -0.002775 17.11280 15.01798 7.24648 0.017772 -0.014143 -0.017973 19.62029 15.01831 4.56731 0.038480 0.118672 -0.083519 20.93779 16.03631 7.71679 0.001063 -0.142701 -0.140197 19.63803 8.32600 5.26367 0.032067 -0.030381 -0.160967 20.47778 8.01988 7.53780 -0.029509 -0.015905 -0.072920 16.08991 5.77600 6.15397 0.021753 0.018820 -0.032505 17.09876 7.26536 4.46622 -0.020745 0.118066 -0.172089 16.05879 8.27947 8.69122 -0.002454 -0.052289 -0.066961 16.69141 5.91020 8.75834 -0.034474 -0.093450 -0.037153 18.43150 8.68344 10.10713 -0.114361 -0.717705 -0.190107 19.07710 7.09756 10.08577 -0.942066 0.727094 -0.280080 19.11143 5.36602 4.40613 -0.088750 -0.061826 0.086463 18.65482 4.37612 5.67319 0.096353 -0.293652 0.238086 ----------------------------------------------------------------------------------- total drift: 0.016561 -0.055605 0.013429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4454884063 eV energy without entropy= -383.4942593441 energy(sigma->0) = -383.46174539 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.672 1.495 0.013 2.180 5 0.672 1.506 0.017 2.196 6 0.671 1.503 0.017 2.192 7 0.667 0.963 0.338 1.968 8 0.673 0.959 0.318 1.950 9 0.677 0.962 0.267 1.906 10 0.680 0.987 0.239 1.906 11 0.679 0.981 0.236 1.895 12 0.666 0.963 0.336 1.965 13 0.672 0.958 0.317 1.947 14 0.674 0.965 0.274 1.913 15 0.679 0.976 0.230 1.886 16 0.680 0.981 0.239 1.900 17 1.243 2.950 0.010 4.203 18 1.236 2.973 0.005 4.214 19 1.242 2.952 0.010 4.204 20 1.245 2.943 0.010 4.198 21 1.243 2.953 0.010 4.207 22 1.235 2.973 0.005 4.212 23 1.242 2.953 0.010 4.205 24 1.245 2.941 0.010 4.197 25 0.974 2.200 0.006 3.180 26 0.965 2.232 0.014 3.211 27 0.967 2.232 0.014 3.213 28 0.974 2.194 0.006 3.174 29 0.959 2.212 0.013 3.184 30 0.964 2.237 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 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 0.162 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 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.153 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.160 0.004 0.000 0.164 49 0.162 0.004 0.000 0.166 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 0.158 0.002 0.000 0.161 54 0.150 0.006 0.000 0.156 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.161 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.155 0.006 0.000 0.161 62 0.154 0.006 0.000 0.160 63 0.153 0.001 0.000 0.154 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.153 0.001 0.000 0.153 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.156 0.004 0.000 0.160 70 0.153 0.003 0.000 0.157 71 0.160 0.004 0.000 0.164 72 0.163 0.004 0.000 0.168 -------------------------------------------------- tot 33.10 55.76 3.03 91.88 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 715.242 User time (sec): 643.962 System time (sec): 71.279 Elapsed time (sec): 718.581 Maximum memory used (kb): 1304568. Average memory used (kb): N/A Minor page faults: 380535 Major page faults: 0 Voluntary context switches: 12421