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 11:24:39 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.136 0.456 0.226- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.652 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.87 5 0.558 0.581 0.509- 57 1.09 55 1.10 56 1.10 12 1.85 6 0.597 0.776 0.487- 59 1.10 60 1.10 58 1.10 13 1.88 7 0.268 0.489 0.282- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.168 0.535 0.243- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.358 0.539 0.358- 42 1.48 43 1.50 18 1.64 25 1.75 10 0.444 0.473 0.347- 44 1.50 45 1.50 27 1.72 25 1.73 11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.612 0.577 0.448- 22 1.64 21 1.66 5 1.85 4 1.87 13 0.645 0.727 0.442- 24 1.67 23 1.68 4 1.87 6 1.88 14 0.638 0.422 0.437- 63 1.49 64 1.49 22 1.64 28 1.74 15 0.572 0.321 0.366- 65 1.49 66 1.49 30 1.73 28 1.78 16 0.567 0.367 0.560- 67 1.49 68 1.49 29 1.72 28 1.75 17 0.281 0.520 0.183- 33 0.98 7 1.65 18 0.307 0.512 0.355- 9 1.64 7 1.66 19 0.192 0.562 0.149- 40 0.97 8 1.67 20 0.132 0.596 0.273- 41 0.97 8 1.67 21 0.600 0.586 0.340- 54 0.98 12 1.66 22 0.631 0.501 0.465- 12 1.64 14 1.64 23 0.640 0.715 0.332- 61 0.97 13 1.68 24 0.692 0.771 0.456- 62 0.96 13 1.67 25 0.392 0.474 0.397- 10 1.73 9 1.75 11 1.76 26 0.345 0.460 0.569- 48 1.01 49 1.02 11 1.73 27 0.457 0.556 0.338- 51 1.01 50 1.01 10 1.72 28 0.592 0.371 0.455- 14 1.74 16 1.75 15 1.78 29 0.602 0.385 0.647- 70 1.03 69 1.03 16 1.72 30 0.606 0.258 0.327- 71 1.01 72 1.02 15 1.73 31 0.203 0.499 0.383- 1 1.10 32 0.223 0.578 0.347- 1 1.10 33 0.256 0.543 0.154- 17 0.98 34 0.261 0.373 0.342- 2 1.10 35 0.298 0.377 0.250- 2 1.10 36 0.239 0.380 0.232- 2 1.10 37 0.110 0.462 0.176- 3 1.10 38 0.121 0.438 0.288- 3 1.10 39 0.158 0.415 0.202- 3 1.10 40 0.173 0.585 0.106- 19 0.97 41 0.104 0.582 0.298- 20 0.97 42 0.374 0.559 0.269- 9 1.48 43 0.359 0.598 0.421- 9 1.50 44 0.473 0.430 0.405- 10 1.50 45 0.446 0.444 0.255- 10 1.50 46 0.342 0.371 0.445- 11 1.49 47 0.413 0.388 0.522- 11 1.49 48 0.313 0.476 0.558- 26 1.01 49 0.360 0.491 0.613- 26 1.02 50 0.488 0.566 0.312- 27 1.01 51 0.453 0.583 0.395- 27 1.01 52 0.646 0.642 0.561- 4 1.10 53 0.687 0.626 0.478- 4 1.11 54 0.614 0.624 0.311- 21 0.98 55 0.561 0.581 0.582- 5 1.10 56 0.541 0.536 0.487- 5 1.10 57 0.538 0.625 0.489- 5 1.09 58 0.595 0.826 0.458- 6 1.10 59 0.598 0.782 0.560- 6 1.10 60 0.564 0.752 0.472- 6 1.10 61 0.647 0.752 0.293- 23 0.97 62 0.692 0.804 0.503- 24 0.96 63 0.648 0.417 0.340- 14 1.49 64 0.677 0.401 0.492- 14 1.49 65 0.530 0.289 0.400- 15 1.49 66 0.564 0.365 0.286- 15 1.49 67 0.529 0.415 0.569- 16 1.49 68 0.550 0.297 0.572- 16 1.49 69 0.608 0.435 0.664- 29 1.03 70 0.629 0.356 0.662- 29 1.03 71 0.630 0.269 0.283- 30 1.01 72 0.615 0.219 0.367- 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) 0.214378810 0.527011510 0.323695480 0.266184270 0.396211660 0.276714080 0.136197720 0.455513930 0.225718020 0.652074200 0.640902410 0.488120600 0.558134450 0.581432390 0.509464650 0.596575570 0.775900920 0.487365620 0.267881830 0.489342430 0.282450690 0.167637160 0.535312210 0.243436740 0.358251650 0.539257020 0.358373430 0.443956430 0.472642220 0.347442950 0.373324560 0.421250450 0.483056400 0.611510580 0.576644490 0.447576970 0.645265350 0.727096120 0.442298120 0.637681000 0.422230650 0.436896670 0.571593610 0.321198020 0.365877880 0.566808310 0.366541400 0.560451540 0.280616700 0.520124190 0.183364110 0.306758120 0.511988680 0.354771350 0.191692820 0.562141980 0.149407890 0.132108780 0.595524460 0.272699180 0.599837640 0.585584370 0.339806200 0.630500420 0.500844100 0.465298590 0.639878160 0.715248100 0.332126780 0.691893740 0.771153310 0.456143360 0.391983710 0.474280320 0.397277350 0.344660860 0.459651010 0.568646130 0.457349600 0.556210730 0.338351690 0.591589800 0.371291200 0.455022290 0.602061540 0.385415830 0.647380860 0.606142220 0.258129260 0.327272830 0.202919210 0.498865530 0.382632740 0.222606020 0.577796840 0.347379870 0.255847620 0.542674750 0.153555850 0.260696140 0.372843390 0.342198160 0.297774680 0.376861410 0.249758800 0.239396770 0.379710840 0.231539530 0.109679190 0.462123750 0.175783920 0.120528280 0.438410550 0.288100010 0.158117570 0.415041800 0.202373260 0.172753570 0.585052040 0.106451370 0.103778360 0.581993460 0.298307830 0.374358810 0.559348760 0.268706480 0.358716490 0.597554510 0.421061690 0.473436120 0.430488130 0.404906010 0.446432300 0.443843200 0.255191530 0.341884860 0.371034160 0.445331630 0.413326270 0.387991400 0.522209620 0.313144460 0.476080670 0.557875730 0.360379090 0.490585880 0.612531860 0.487936910 0.565833640 0.312473400 0.452975390 0.583255280 0.394906270 0.646410120 0.642355420 0.560791500 0.687209710 0.626275980 0.477644100 0.613864680 0.624298500 0.311173100 0.561142670 0.580679430 0.582278140 0.540769340 0.535678760 0.487383610 0.538337850 0.624836980 0.489471080 0.595446710 0.826394040 0.458037970 0.598427440 0.781981520 0.560216540 0.564369910 0.751943220 0.472421820 0.647320600 0.752044330 0.292714660 0.692196440 0.803865630 0.503216750 0.648374760 0.417215650 0.340099970 0.676728020 0.400885640 0.491684080 0.529989900 0.289460790 0.399613830 0.563566930 0.364502060 0.286261570 0.529323420 0.414953840 0.568993300 0.549906650 0.296826030 0.572335310 0.608069840 0.434819360 0.663581130 0.629388590 0.356483030 0.661549650 0.630475680 0.268951280 0.283426260 0.615140830 0.219386040 0.367129760 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) 0.21437881 0.52701151 0.32369548 0.26618427 0.39621166 0.27671408 0.13619772 0.45551393 0.22571802 0.65207420 0.64090241 0.48812060 0.55813445 0.58143239 0.50946465 0.59657557 0.77590092 0.48736562 0.26788183 0.48934243 0.28245069 0.16763716 0.53531221 0.24343674 0.35825165 0.53925702 0.35837343 0.44395643 0.47264222 0.34744295 0.37332456 0.42125045 0.48305640 0.61151058 0.57664449 0.44757697 0.64526535 0.72709612 0.44229812 0.63768100 0.42223065 0.43689667 0.57159361 0.32119802 0.36587788 0.56680831 0.36654140 0.56045154 0.28061670 0.52012419 0.18336411 0.30675812 0.51198868 0.35477135 0.19169282 0.56214198 0.14940789 0.13210878 0.59552446 0.27269918 0.59983764 0.58558437 0.33980620 0.63050042 0.50084410 0.46529859 0.63987816 0.71524810 0.33212678 0.69189374 0.77115331 0.45614336 0.39198371 0.47428032 0.39727735 0.34466086 0.45965101 0.56864613 0.45734960 0.55621073 0.33835169 0.59158980 0.37129120 0.45502229 0.60206154 0.38541583 0.64738086 0.60614222 0.25812926 0.32727283 0.20291921 0.49886553 0.38263274 0.22260602 0.57779684 0.34737987 0.25584762 0.54267475 0.15355585 0.26069614 0.37284339 0.34219816 0.29777468 0.37686141 0.24975880 0.23939677 0.37971084 0.23153953 0.10967919 0.46212375 0.17578392 0.12052828 0.43841055 0.28810001 0.15811757 0.41504180 0.20237326 0.17275357 0.58505204 0.10645137 0.10377836 0.58199346 0.29830783 0.37435881 0.55934876 0.26870648 0.35871649 0.59755451 0.42106169 0.47343612 0.43048813 0.40490601 0.44643230 0.44384320 0.25519153 0.34188486 0.37103416 0.44533163 0.41332627 0.38799140 0.52220962 0.31314446 0.47608067 0.55787573 0.36037909 0.49058588 0.61253186 0.48793691 0.56583364 0.31247340 0.45297539 0.58325528 0.39490627 0.64641012 0.64235542 0.56079150 0.68720971 0.62627598 0.47764410 0.61386468 0.62429850 0.31117310 0.56114267 0.58067943 0.58227814 0.54076934 0.53567876 0.48738361 0.53833785 0.62483698 0.48947108 0.59544671 0.82639404 0.45803797 0.59842744 0.78198152 0.56021654 0.56436991 0.75194322 0.47242182 0.64732060 0.75204433 0.29271466 0.69219644 0.80386563 0.50321675 0.64837476 0.41721565 0.34009997 0.67672802 0.40088564 0.49168408 0.52998990 0.28946079 0.39961383 0.56356693 0.36450206 0.28626157 0.52932342 0.41495384 0.56899330 0.54990665 0.29682603 0.57233531 0.60806984 0.43481936 0.66358113 0.62938859 0.35648303 0.66154965 0.63047568 0.26895128 0.28342626 0.61514083 0.21938604 0.36712976 position of ions in cartesian coordinates (Angst): 6.43136430 10.54023020 4.85543220 7.98552810 7.92423320 4.15071120 4.08593160 9.11027860 3.38577030 19.56222600 12.81804820 7.32180900 16.74403350 11.62864780 7.64196975 17.89726710 15.51801840 7.31048430 8.03645490 9.78684860 4.23676035 5.02911480 10.70624420 3.65155110 10.74754950 10.78514040 5.37560145 13.31869290 9.45284440 5.21164425 11.19973680 8.42500900 7.24584600 18.34531740 11.53288980 6.71365455 19.35796050 14.54192240 6.63447180 19.13043000 8.44461300 6.55345005 17.14780830 6.42396040 5.48816820 17.00424930 7.33082800 8.40677310 8.41850100 10.40248380 2.75046165 9.20274360 10.23977360 5.32157025 5.75078460 11.24283960 2.24111835 3.96326340 11.91048920 4.09048770 17.99512920 11.71168740 5.09709300 18.91501260 10.01688200 6.97947885 19.19634480 14.30496200 4.98190170 20.75681220 15.42306620 6.84215040 11.75951130 9.48560640 5.95916025 10.33982580 9.19302020 8.52969195 13.72048800 11.12421460 5.07527535 17.74769400 7.42582400 6.82533435 18.06184620 7.70831660 9.71071290 18.18426660 5.16258520 4.90909245 6.08757630 9.97731060 5.73949110 6.67818060 11.55593680 5.21069805 7.67542860 10.85349500 2.30333775 7.82088420 7.45686780 5.13297240 8.93324040 7.53722820 3.74638200 7.18190310 7.59421680 3.47309295 3.29037570 9.24247500 2.63675880 3.61584840 8.76821100 4.32150015 4.74352710 8.30083600 3.03559890 5.18260710 11.70104080 1.59677055 3.11335080 11.63986920 4.47461745 11.23076430 11.18697520 4.03059720 10.76149470 11.95109020 6.31592535 14.20308360 8.60976260 6.07359015 13.39296900 8.87686400 3.82787295 10.25654580 7.42068320 6.67997445 12.39978810 7.75982800 7.83314430 9.39433380 9.52161340 8.36813595 10.81137270 9.81171760 9.18797790 14.63810730 11.31667280 4.68710100 13.58926170 11.66510560 5.92359405 19.39230360 12.84710840 8.41187250 20.61629130 12.52551960 7.16466150 18.41594040 12.48597000 4.66759650 16.83428010 11.61358860 8.73417210 16.22308020 10.71357520 7.31075415 16.15013550 12.49673960 7.34206620 17.86340130 16.52788080 6.87056955 17.95282320 15.63963040 8.40324810 16.93109730 15.03886440 7.08632730 19.41961800 15.04088660 4.39071990 20.76589320 16.07731260 7.54825125 19.45124280 8.34431300 5.10149955 20.30184060 8.01771280 7.37526120 15.89969700 5.78921580 5.99420745 16.90700790 7.29004120 4.29392355 15.87970260 8.29907680 8.53489950 16.49719950 5.93652060 8.58502965 18.24209520 8.69638720 9.95371695 18.88165770 7.12966060 9.92324475 18.91427040 5.37902560 4.25139390 18.45422490 4.38772080 5.50694640 -------------------------------------------------------------------------------------------------------- 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 563045. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8013. 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 2411 Maximum index for augmentation-charges 1423 (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) : 0.1448040E+04 (-0.4422643E+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 = 14576.75903994 -Hartree energ DENC = -20093.09263771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98847141 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03876903 eigenvalues EBANDS = -1105.50403487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.03955998 eV energy without entropy = 1448.00079095 energy(sigma->0) = 1448.02663697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217709E+04 (-0.1140735E+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 = 14576.75903994 -Hartree energ DENC = -20093.09263771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98847141 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05950972 eigenvalues EBANDS = -2323.23386921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.33046634 eV energy without entropy = 230.27095661 energy(sigma->0) = 230.31062976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5947620E+03 (-0.5916014E+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 = 14576.75903994 -Hartree energ DENC = -20093.09263771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98847141 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02719394 eigenvalues EBANDS = -2917.96357430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.43155454 eV energy without entropy = -364.45874848 energy(sigma->0) = -364.44061918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6885991E+02 (-0.6860657E+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 = 14576.75903994 -Hartree energ DENC = -20093.09263771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98847141 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02839480 eigenvalues EBANDS = -2986.82468466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.29146405 eV energy without entropy = -433.31985884 energy(sigma->0) = -433.30092898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1557019E+01 (-0.1554224E+01) number of electron 184.0000127 magnetization augmentation part 8.2884036 magnetization Broyden mixing: rms(total) = 0.42698E+01 rms(broyden)= 0.42674E+01 rms(prec ) = 0.44300E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20093.09263771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.98847141 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02883702 eigenvalues EBANDS = -2988.38214574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.84848290 eV energy without entropy = -434.87731992 energy(sigma->0) = -434.85809524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4602507E+02 (-0.1496573E+02) number of electron 184.0000110 magnetization augmentation part 6.3864981 magnetization Broyden mixing: rms(total) = 0.20865E+01 rms(broyden)= 0.20857E+01 rms(prec ) = 0.21248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20522.36650128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.31356435 PAW double counting = 10140.46002147 -9994.97764418 entropy T*S EENTRO = 0.04399111 eigenvalues EBANDS = -2533.29759156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.82341454 eV energy without entropy = -388.86740565 energy(sigma->0) = -388.83807825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3464711E+01 (-0.1328139E+01) number of electron 184.0000109 magnetization augmentation part 6.0975335 magnetization Broyden mixing: rms(total) = 0.10412E+01 rms(broyden)= 0.10409E+01 rms(prec ) = 0.10664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 1.2860 1.2860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20665.00397382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.49986543 PAW double counting = 15055.18636065 -14910.41971369 entropy T*S EENTRO = 0.02818028 eigenvalues EBANDS = -2394.65016814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35870376 eV energy without entropy = -385.38688403 energy(sigma->0) = -385.36809718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1466594E+01 (-0.2278663E+00) number of electron 184.0000108 magnetization augmentation part 6.1888393 magnetization Broyden mixing: rms(total) = 0.43726E+00 rms(broyden)= 0.43719E+00 rms(prec ) = 0.45716E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 2.2477 1.0691 1.0691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20738.72315147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.50022168 PAW double counting = 17283.54708897 -17138.99578882 entropy T*S EENTRO = 0.04396900 eigenvalues EBANDS = -2323.26519454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89210964 eV energy without entropy = -383.93607864 energy(sigma->0) = -383.90676597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5514914E+00 (-0.1404485E+00) number of electron 184.0000109 magnetization augmentation part 6.1726323 magnetization Broyden mixing: rms(total) = 0.13071E+00 rms(broyden)= 0.13055E+00 rms(prec ) = 0.14926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 2.3066 1.0507 1.0507 0.8242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20820.77612117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.55971951 PAW double counting = 18941.30218709 -18797.04546995 entropy T*S EENTRO = 0.04136735 eigenvalues EBANDS = -2244.42304665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34061827 eV energy without entropy = -383.38198562 energy(sigma->0) = -383.35440739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6628639E-01 (-0.2892980E-01) number of electron 184.0000108 magnetization augmentation part 6.1532505 magnetization Broyden mixing: rms(total) = 0.93996E-01 rms(broyden)= 0.93887E-01 rms(prec ) = 0.11030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2057 2.2820 1.2075 0.8736 0.8736 0.7920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20839.97577344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15298935 PAW double counting = 19059.93946389 -18915.67241714 entropy T*S EENTRO = 0.03656573 eigenvalues EBANDS = -2225.75590581 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27433188 eV energy without entropy = -383.31089761 energy(sigma->0) = -383.28652046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2720770E-01 (-0.6451819E-02) number of electron 184.0000108 magnetization augmentation part 6.1541928 magnetization Broyden mixing: rms(total) = 0.70536E-01 rms(broyden)= 0.70458E-01 rms(prec ) = 0.87285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 2.2843 1.2732 1.0302 1.0302 0.9316 0.5233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20850.16366872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.31609444 PAW double counting = 19055.28501360 -18910.97469386 entropy T*S EENTRO = 0.05150946 eigenvalues EBANDS = -2215.76212464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24712418 eV energy without entropy = -383.29863364 energy(sigma->0) = -383.26429400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1934471E-01 (-0.1072138E-01) number of electron 184.0000108 magnetization augmentation part 6.1529959 magnetization Broyden mixing: rms(total) = 0.69709E-01 rms(broyden)= 0.69556E-01 rms(prec ) = 0.84170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1831 2.0705 2.0705 1.1195 1.1195 0.7716 0.7716 0.3582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20861.89676032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53549165 PAW double counting = 19062.90362678 -18918.55932236 entropy T*S EENTRO = 0.05062639 eigenvalues EBANDS = -2204.26218714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22777947 eV energy without entropy = -383.27840586 energy(sigma->0) = -383.24465493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1701051E-01 (-0.5627559E-02) number of electron 184.0000108 magnetization augmentation part 6.1502744 magnetization Broyden mixing: rms(total) = 0.89345E-01 rms(broyden)= 0.89120E-01 rms(prec ) = 0.10057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1012 2.1826 2.1826 1.0744 1.0744 0.7699 0.7699 0.4644 0.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20879.17392255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81148311 PAW double counting = 19046.36460764 -18901.96994427 entropy T*S EENTRO = 0.05024844 eigenvalues EBANDS = -2187.29398689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21076896 eV energy without entropy = -383.26101741 energy(sigma->0) = -383.22751845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9018006E-02 (-0.7915588E-02) number of electron 184.0000108 magnetization augmentation part 6.1497227 magnetization Broyden mixing: rms(total) = 0.40883E-01 rms(broyden)= 0.40561E-01 rms(prec ) = 0.52024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1230 2.3968 2.3968 1.0959 1.0959 0.8386 0.8386 0.7982 0.3234 0.3234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20883.63505164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87917829 PAW double counting = 19039.65313724 -18895.24992222 entropy T*S EENTRO = 0.05423803 eigenvalues EBANDS = -2182.90407620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20175096 eV energy without entropy = -383.25598899 energy(sigma->0) = -383.21983030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2689107E-02 (-0.1150684E-02) number of electron 184.0000108 magnetization augmentation part 6.1469988 magnetization Broyden mixing: rms(total) = 0.20087E-01 rms(broyden)= 0.20008E-01 rms(prec ) = 0.29931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1907 2.7146 2.7146 1.1489 1.1489 0.9948 0.9948 0.7760 0.7760 0.3192 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20896.76136527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06838964 PAW double counting = 19022.60025745 -18878.17399752 entropy T*S EENTRO = 0.04955879 eigenvalues EBANDS = -2169.98265048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19906185 eV energy without entropy = -383.24862064 energy(sigma->0) = -383.21558145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3624523E-02 (-0.8304501E-03) number of electron 184.0000108 magnetization augmentation part 6.1453280 magnetization Broyden mixing: rms(total) = 0.14504E-01 rms(broyden)= 0.14482E-01 rms(prec ) = 0.20837E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 3.3177 2.5253 1.1882 1.1882 0.9782 0.9741 0.9741 0.7359 0.7359 0.3176 0.3176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20910.29358105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24805712 PAW double counting = 19006.12152938 -18861.67942392 entropy T*S EENTRO = 0.05112310 eigenvalues EBANDS = -2156.65113655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20268637 eV energy without entropy = -383.25380948 energy(sigma->0) = -383.21972741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6616913E-02 (-0.3394949E-03) number of electron 184.0000108 magnetization augmentation part 6.1447011 magnetization Broyden mixing: rms(total) = 0.19798E-01 rms(broyden)= 0.19762E-01 rms(prec ) = 0.24297E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 3.7605 2.4526 1.4472 1.4472 1.0035 1.0035 1.0687 0.9592 0.7005 0.7005 0.3167 0.3167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20916.85784184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29632019 PAW double counting = 18991.25610857 -18846.80523452 entropy T*S EENTRO = 0.04892610 eigenvalues EBANDS = -2150.14832733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20930329 eV energy without entropy = -383.25822939 energy(sigma->0) = -383.22561199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1382869E-01 (-0.3453231E-03) number of electron 184.0000108 magnetization augmentation part 6.1459578 magnetization Broyden mixing: rms(total) = 0.13874E-01 rms(broyden)= 0.13809E-01 rms(prec ) = 0.16236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 4.7982 2.3778 2.3778 1.2198 1.2198 0.9362 0.9362 0.8053 0.8053 0.7551 0.7551 0.3167 0.3167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20926.09967517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35290620 PAW double counting = 18982.89590575 -18838.44211004 entropy T*S EENTRO = 0.05147958 eigenvalues EBANDS = -2140.98238383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22313197 eV energy without entropy = -383.27461156 energy(sigma->0) = -383.24029183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7015095E-02 (-0.1615433E-03) number of electron 184.0000108 magnetization augmentation part 6.1453455 magnetization Broyden mixing: rms(total) = 0.60751E-02 rms(broyden)= 0.60613E-02 rms(prec ) = 0.73337E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3502 5.0424 2.4024 2.4024 1.1712 1.1712 1.0994 0.9454 0.9454 0.8763 0.8763 0.6684 0.6684 0.3167 0.3167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20930.79994103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37609463 PAW double counting = 18978.83037271 -18834.37500012 entropy T*S EENTRO = 0.05064330 eigenvalues EBANDS = -2136.31306208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23014707 eV energy without entropy = -383.28079037 energy(sigma->0) = -383.24702817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4558805E-02 (-0.6794634E-04) number of electron 184.0000108 magnetization augmentation part 6.1453704 magnetization Broyden mixing: rms(total) = 0.55688E-02 rms(broyden)= 0.55664E-02 rms(prec ) = 0.66908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 5.6245 2.5095 2.5095 1.3880 1.3880 1.1762 0.9908 0.9908 0.8111 0.8111 0.7036 0.7036 0.3167 0.3167 0.5936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20931.89064883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37530551 PAW double counting = 18980.65802299 -18836.20282740 entropy T*S EENTRO = 0.05081747 eigenvalues EBANDS = -2135.22612115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23470587 eV energy without entropy = -383.28552335 energy(sigma->0) = -383.25164503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5755261E-02 (-0.3115815E-04) number of electron 184.0000108 magnetization augmentation part 6.1446350 magnetization Broyden mixing: rms(total) = 0.35562E-02 rms(broyden)= 0.35508E-02 rms(prec ) = 0.43004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 6.2950 2.8210 2.4152 1.4184 1.4184 1.2369 0.9124 0.9124 0.8716 0.8716 0.7770 0.7770 0.6923 0.6923 0.3167 0.3167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20933.31658428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37454179 PAW double counting = 18986.07497286 -18841.62010066 entropy T*S EENTRO = 0.05067607 eigenvalues EBANDS = -2133.80471245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24046114 eV energy without entropy = -383.29113721 energy(sigma->0) = -383.25735316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3010240E-02 (-0.9785885E-05) number of electron 184.0000108 magnetization augmentation part 6.1445952 magnetization Broyden mixing: rms(total) = 0.22704E-02 rms(broyden)= 0.22688E-02 rms(prec ) = 0.28439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5049 6.9983 3.2398 2.3561 1.6663 1.4487 1.4487 1.0325 1.0325 1.0417 1.0417 0.7998 0.7998 0.7224 0.7224 0.3167 0.3167 0.5997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.03845976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37103759 PAW double counting = 18986.82670659 -18842.37126714 entropy T*S EENTRO = 0.05054628 eigenvalues EBANDS = -2133.08278049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24347138 eV energy without entropy = -383.29401766 energy(sigma->0) = -383.26032014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4442144E-02 (-0.3198637E-04) number of electron 184.0000108 magnetization augmentation part 6.1448559 magnetization Broyden mixing: rms(total) = 0.12983E-02 rms(broyden)= 0.12965E-02 rms(prec ) = 0.16170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 7.4186 3.6571 2.3191 2.3191 1.2596 1.2596 1.0625 1.0625 1.0524 1.0524 0.8035 0.8035 0.3167 0.3167 0.8291 0.7326 0.7326 0.6320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.56888274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36147448 PAW double counting = 18989.38432417 -18844.92817644 entropy T*S EENTRO = 0.05051030 eigenvalues EBANDS = -2132.54790882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24791352 eV energy without entropy = -383.29842382 energy(sigma->0) = -383.26475029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1372754E-02 (-0.4829725E-05) number of electron 184.0000108 magnetization augmentation part 6.1446823 magnetization Broyden mixing: rms(total) = 0.83067E-03 rms(broyden)= 0.82943E-03 rms(prec ) = 0.10561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5602 7.6382 3.9379 2.3841 2.3841 1.2298 1.2298 1.3346 1.3346 1.0327 1.0327 0.3167 0.3167 0.8034 0.8034 0.8846 0.8846 0.7318 0.7318 0.6318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.73800497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36046865 PAW double counting = 18990.92573059 -18846.46989767 entropy T*S EENTRO = 0.05046398 eigenvalues EBANDS = -2132.37879239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24928627 eV energy without entropy = -383.29975025 energy(sigma->0) = -383.26610760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9495310E-03 (-0.5801094E-05) number of electron 184.0000108 magnetization augmentation part 6.1445153 magnetization Broyden mixing: rms(total) = 0.87411E-03 rms(broyden)= 0.87360E-03 rms(prec ) = 0.99341E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6137 7.8910 4.5524 2.5511 2.5511 1.6715 1.3680 1.3680 1.0906 1.0906 0.9619 0.9619 0.9700 0.9700 0.7944 0.7944 0.3167 0.3167 0.7163 0.7163 0.6218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.80231191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35888826 PAW double counting = 18991.04309110 -18846.58740141 entropy T*S EENTRO = 0.05046990 eigenvalues EBANDS = -2132.31371728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25023580 eV energy without entropy = -383.30070570 energy(sigma->0) = -383.26705910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6230951E-03 (-0.2419074E-05) number of electron 184.0000108 magnetization augmentation part 6.1445634 magnetization Broyden mixing: rms(total) = 0.57999E-03 rms(broyden)= 0.57943E-03 rms(prec ) = 0.67613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6439 8.3163 5.0634 2.6470 2.6470 1.5603 1.4376 1.4376 1.0918 1.0918 0.9816 0.9816 1.0309 1.0309 0.3167 0.3167 0.7994 0.7994 0.8741 0.7335 0.7335 0.6300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.83525836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35764128 PAW double counting = 18990.36879631 -18845.91286364 entropy T*S EENTRO = 0.05042031 eigenvalues EBANDS = -2132.28034035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25085890 eV energy without entropy = -383.30127921 energy(sigma->0) = -383.26766567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2054469E-03 (-0.1083300E-05) number of electron 184.0000108 magnetization augmentation part 6.1446251 magnetization Broyden mixing: rms(total) = 0.31034E-03 rms(broyden)= 0.30969E-03 rms(prec ) = 0.36983E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6505 8.3581 5.3518 2.8426 2.6084 1.6664 1.6664 1.0608 1.0608 1.3576 1.1577 1.1577 0.3167 0.3167 0.9660 0.9660 0.7993 0.7993 0.8858 0.8858 0.7293 0.7293 0.6276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.86311905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35740760 PAW double counting = 18990.15077853 -18845.69485992 entropy T*S EENTRO = 0.05045779 eigenvalues EBANDS = -2132.25247485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25106435 eV energy without entropy = -383.30152214 energy(sigma->0) = -383.26788361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1415277E-03 (-0.4152549E-06) number of electron 184.0000108 magnetization augmentation part 6.1446276 magnetization Broyden mixing: rms(total) = 0.24545E-03 rms(broyden)= 0.24533E-03 rms(prec ) = 0.28245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6962 8.4886 5.7297 3.1602 2.5650 2.2442 1.8942 1.0763 1.0763 1.3699 1.3699 0.3167 0.3167 1.0185 1.0185 0.9312 0.9312 0.7988 0.7988 0.9114 0.9114 0.7279 0.7279 0.6282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.87980192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35752995 PAW double counting = 18989.93133684 -18845.47548237 entropy T*S EENTRO = 0.05046246 eigenvalues EBANDS = -2132.23599638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25120587 eV energy without entropy = -383.30166834 energy(sigma->0) = -383.26802669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9328883E-04 (-0.3729835E-06) number of electron 184.0000108 magnetization augmentation part 6.1446112 magnetization Broyden mixing: rms(total) = 0.10448E-03 rms(broyden)= 0.10430E-03 rms(prec ) = 0.12813E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7141 8.5626 6.0694 3.5759 2.5032 2.5032 1.6367 1.6367 1.0816 1.0816 1.2142 1.2142 0.3167 0.3167 1.0335 1.0335 0.9481 0.9481 0.7969 0.7969 0.8873 0.8873 0.7333 0.7333 0.6285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.89892546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35766730 PAW double counting = 18989.92794080 -18845.47221016 entropy T*S EENTRO = 0.05046956 eigenvalues EBANDS = -2132.21698673 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25129916 eV energy without entropy = -383.30176872 energy(sigma->0) = -383.26812235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3001562E-04 (-0.2575228E-06) number of electron 184.0000108 magnetization augmentation part 6.1445914 magnetization Broyden mixing: rms(total) = 0.25318E-03 rms(broyden)= 0.25308E-03 rms(prec ) = 0.26500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7042 8.6003 6.2581 3.7566 2.5394 2.5394 1.6726 1.6726 1.0587 1.0587 1.2715 1.2715 0.3167 0.3167 1.0091 1.0091 1.0077 1.0077 1.0147 0.7989 0.7989 0.8306 0.7389 0.7389 0.6279 0.6906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.90967339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35782681 PAW double counting = 18989.92260885 -18845.46689297 entropy T*S EENTRO = 0.05047458 eigenvalues EBANDS = -2132.20641859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25132918 eV energy without entropy = -383.30180375 energy(sigma->0) = -383.26815404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1344388E-04 (-0.7297757E-07) number of electron 184.0000108 magnetization augmentation part 6.1445884 magnetization Broyden mixing: rms(total) = 0.21958E-03 rms(broyden)= 0.21957E-03 rms(prec ) = 0.23026E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7495 8.7040 6.5754 4.2373 2.8002 2.5081 1.8876 1.4874 1.4874 1.0917 1.0917 1.3480 1.3480 0.3167 0.3167 1.0622 1.0622 0.9624 0.9624 0.7988 0.7988 0.8797 0.8797 0.7925 0.7299 0.7299 0.6285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.91525732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35786244 PAW double counting = 18989.93350260 -18845.47777757 entropy T*S EENTRO = 0.05047556 eigenvalues EBANDS = -2132.20089387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25134262 eV energy without entropy = -383.30181818 energy(sigma->0) = -383.26816781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1419615E-04 (-0.1410700E-06) number of electron 184.0000108 magnetization augmentation part 6.1446175 magnetization Broyden mixing: rms(total) = 0.70301E-04 rms(broyden)= 0.70091E-04 rms(prec ) = 0.75930E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7382 8.7977 6.7091 4.3536 2.7146 2.6197 1.9073 1.9073 1.0934 1.0934 1.2491 1.2491 1.1921 1.1921 0.3167 0.3167 0.9409 0.9409 0.7981 0.7981 1.0576 1.0576 0.9390 0.9390 0.7309 0.7309 0.6280 0.6589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.91851377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35770311 PAW double counting = 18989.85172708 -18845.39593368 entropy T*S EENTRO = 0.05047088 eigenvalues EBANDS = -2132.19755598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25135682 eV energy without entropy = -383.30182770 energy(sigma->0) = -383.26818045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3681049E-05 (-0.4831805E-07) number of electron 184.0000108 magnetization augmentation part 6.1446175 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14576.75903994 -Hartree energ DENC = -20934.91920506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35768547 PAW double counting = 18989.86409631 -18845.40831279 entropy T*S EENTRO = 0.05046835 eigenvalues EBANDS = -2132.19683832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25136050 eV energy without entropy = -383.30182885 energy(sigma->0) = -383.26818328 -------------------------------------------------------------------------------------------------------- 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 -57.5389 2 -57.4285 3 -57.9494 4 -57.6952 5 -57.4626 6 -58.0255 7 -93.0520 8 -93.4750 9 -92.9956 10 -92.7486 11 -92.7904 12 -93.1333 13 -93.6164 14 -93.1282 15 -92.8826 16 -92.7648 17 -79.3919 18 -79.6972 19 -80.4140 20 -80.2149 21 -79.5387 22 -79.8132 23 -80.4572 24 -80.3041 25 -71.9666 26 -72.2258 27 -72.2045 28 -71.9458 29 -72.2004 30 -72.3117 31 -41.6929 32 -41.5918 33 -43.4791 34 -41.2188 35 -41.1806 36 -41.2768 37 -41.7526 38 -41.7886 39 -41.7192 40 -44.7006 41 -44.6404 42 -39.6754 43 -39.7812 44 -39.6601 45 -39.7503 46 -39.7087 47 -39.7967 48 -42.9492 49 -42.9183 50 -42.8935 51 -43.0024 52 -41.8306 53 -41.6980 54 -43.5881 55 -41.3923 56 -41.2595 57 -41.4023 58 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-5.8015 2.00014 89 -5.4498 2.06946 90 -5.3792 2.03662 91 -5.3601 2.00275 92 -5.3226 1.89103 93 -0.8218 -0.00000 94 -0.7583 -0.00000 95 -0.3884 -0.00000 96 -0.3132 -0.00000 97 -0.2026 -0.00000 98 -0.1088 -0.00000 99 -0.0515 -0.00000 100 -0.0358 -0.00000 101 0.1519 0.00000 102 0.2351 0.00000 103 0.2540 0.00000 104 0.3270 0.00000 105 0.3901 0.00000 106 0.4017 0.00000 107 0.5189 0.00000 108 0.5263 0.00000 109 0.5481 0.00000 110 0.6005 0.00000 111 0.6231 0.00000 112 0.6789 0.00000 113 0.6920 0.00000 114 0.7047 0.00000 115 0.7546 0.00000 116 0.7922 0.00000 117 0.7997 0.00000 118 0.8243 0.00000 119 0.8539 0.00000 120 0.8711 0.00000 121 0.9035 0.00000 122 0.9195 0.00000 123 0.9607 0.00000 124 1.0416 0.00000 125 1.0602 0.00000 126 1.0800 0.00000 127 1.0986 0.00000 128 1.1122 0.00000 129 1.1508 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.533 17.995 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002 -0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429 -0.004 -0.005 8.441 -0.003 0.005 -18.651 0.005 -0.010 -0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003 0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.629 total augmentation occupancy for first ion, spin component: 1 7.300 -3.100 0.099 0.198 -0.033 0.015 0.031 -0.005 -3.100 1.344 -0.074 -0.157 0.033 -0.008 -0.017 0.003 0.099 -0.074 1.593 -0.000 -0.007 0.138 -0.003 0.005 0.198 -0.157 -0.000 1.590 0.004 -0.003 0.132 -0.002 -0.033 0.033 -0.007 0.004 1.612 0.005 -0.002 0.125 0.015 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4842.03625 4165.42346 5569.28673 620.65605 -476.87014 1251.46218 Hartree 6820.72271 6287.53619 7826.66201 545.16134 -410.17100 1231.74170 E(xc) -723.92737 -724.28149 -724.15351 0.17188 -0.27469 -0.16549 Local -13647.86604-12443.14695-15368.91239 -1162.83252 867.88940 -2490.17458 n-local -65.24397 -61.87057 -64.41192 -0.69659 0.49843 -2.02832 augment 10.79886 10.24325 9.98275 -0.27942 1.37865 0.06253 Kinetic 2743.52670 2741.98309 2727.46631 -1.48734 16.72817 8.62207 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.1901233 -11.3502605 -11.3172742 0.6934028 -0.8211751 -0.4799072 in kB -1.2799836 -2.0205700 -2.0146978 0.1234394 -0.1461853 -0.0854329 external PRESSURE = -1.7717505 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.320E+02 -.105E+03 -.100E+03 0.306E+02 0.102E+03 -.110E+01 0.132E+01 0.330E+01 -.313E-05 -.241E-04 0.950E-05 0.592E+02 0.184E+03 0.254E+02 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-.310E-04 -.273E+02 -.560E+02 -.561E+02 0.283E+02 0.618E+02 0.577E+02 -.112E+01 -.652E+01 -.168E+01 -.735E-06 -.172E-04 -.203E-04 -.759E+02 0.567E+02 -.456E+02 0.812E+02 -.605E+02 0.470E+02 -.554E+01 0.398E+01 -.153E+01 -.580E-05 0.706E-05 -.343E-04 -.711E+02 0.116E+02 0.656E+02 0.767E+02 -.995E+01 -.709E+02 -.534E+01 -.157E+01 0.496E+01 -.149E-05 0.281E-04 0.236E-04 -.341E+02 0.846E+02 -.316E+02 0.359E+02 -.903E+02 0.358E+02 -.185E+01 0.557E+01 -.421E+01 -.604E-05 0.374E-04 0.129E-04 ----------------------------------------------------------------------------------------------- 0.301E+02 -.536E+02 -.340E+02 0.135E-12 -.327E-12 0.206E-12 -.301E+02 0.536E+02 0.340E+02 0.461E-03 -.129E-02 -.936E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.43136 10.54023 4.85543 -0.053049 -0.017321 0.007090 7.98553 7.92423 4.15071 -0.029724 -0.047937 -0.021490 4.08593 9.11028 3.38577 -0.029332 0.012570 -0.001309 19.56223 12.81805 7.32181 -0.042380 0.113342 0.030292 16.74403 11.62865 7.64197 -0.091951 -0.238672 -0.172089 17.89727 15.51802 7.31048 0.030398 -0.035611 -0.003203 8.03645 9.78685 4.23676 0.033541 0.032468 0.078069 5.02911 10.70624 3.65155 -0.026375 -0.040277 0.046641 10.74755 10.78514 5.37560 0.051460 0.022353 -0.033200 13.31869 9.45284 5.21164 0.158301 -0.255398 0.116736 11.19974 8.42501 7.24585 0.023511 0.011823 -0.005156 18.34532 11.53289 6.71365 -0.142256 0.055829 -0.279824 19.35796 14.54192 6.63447 -0.067433 -0.000514 -0.072952 19.13043 8.44461 6.55345 0.094156 -0.048040 0.137212 17.14781 6.42396 5.48817 0.218358 0.192660 0.071920 17.00425 7.33083 8.40677 -0.019414 -0.044184 0.223455 8.41850 10.40248 2.75046 0.064063 -0.013732 0.053226 9.20274 10.23977 5.32157 -0.334822 -0.098884 -0.064540 5.75078 11.24284 2.24112 -0.076900 0.100853 -0.149999 3.96326 11.91049 4.09049 -0.134200 -0.015104 0.024362 17.99513 11.71169 5.09709 0.168854 0.028144 0.062698 18.91501 10.01688 6.97948 0.115721 -0.093622 0.007404 19.19634 14.30496 4.98190 0.070868 -0.024645 0.062287 20.75681 15.42307 6.84215 -0.009875 -0.162220 -0.258994 11.75951 9.48561 5.95916 -0.203362 -0.065973 0.062724 10.33983 9.19302 8.52969 0.149122 0.046947 0.041661 13.72049 11.12421 5.07528 0.313335 -0.105958 -0.047420 17.74769 7.42582 6.82533 -0.032011 -0.132634 -0.423265 18.06185 7.70832 9.71071 0.402115 0.440124 0.291434 18.18427 5.16259 4.90909 -0.445742 0.062701 0.342295 6.08758 9.97731 5.73949 -0.015292 -0.010594 0.014740 6.67818 11.55594 5.21070 0.003523 0.015759 -0.007390 7.67543 10.85350 2.30334 -0.073550 0.032211 -0.050775 7.82088 7.45687 5.13297 0.007361 0.021422 0.004517 8.93324 7.53723 3.74638 0.005764 0.006136 0.011255 7.18190 7.59422 3.47309 0.014716 -0.012560 0.013945 3.29038 9.24248 2.63676 -0.017054 -0.016117 -0.010183 3.61585 8.76821 4.32150 -0.009283 -0.005242 -0.001466 4.74353 8.30084 3.03560 0.019869 0.019264 -0.006317 5.18261 11.70104 1.59677 0.099695 -0.074465 0.101591 3.11335 11.63987 4.47462 0.080491 0.036113 -0.041469 11.23076 11.18698 4.03060 -0.130654 0.016166 -0.045394 10.76149 11.95109 6.31593 0.024959 -0.053990 -0.038303 14.20308 8.60976 6.07359 0.069600 -0.067029 0.037386 13.39297 8.87686 3.82787 -0.110044 0.055378 0.057091 10.25655 7.42068 6.67997 -0.021720 -0.029722 -0.003182 12.39979 7.75983 7.83314 -0.010075 0.039744 -0.056722 9.39433 9.52161 8.36814 -0.178464 0.020888 -0.053480 10.81137 9.81172 9.18798 0.042654 -0.068580 -0.058208 14.63811 11.31667 4.68710 0.234170 0.299907 -0.214080 13.58926 11.66511 5.92359 0.101452 0.174276 0.223163 19.39230 12.84711 8.41187 0.143327 0.081072 0.063144 20.61629 12.52552 7.16466 -0.123908 -0.034908 -0.052856 18.41594 12.48597 4.66760 -0.052754 -0.025778 0.097104 16.83428 11.61359 8.73417 0.026275 -0.057390 0.067890 16.22308 10.71358 7.31075 -0.268372 0.115050 0.201781 16.15014 12.49674 7.34207 -0.139604 0.132051 -0.007953 17.86340 16.52788 6.87057 0.043804 -0.024590 -0.023225 17.95282 15.63963 8.40325 0.025915 -0.020226 0.028237 16.93110 15.03886 7.08633 0.077256 -0.055818 -0.015248 19.41962 15.04089 4.39072 -0.003222 0.026273 0.022897 20.76589 16.07731 7.54825 0.026803 0.259350 0.233279 19.45124 8.34431 5.10150 0.030805 -0.022923 -0.077894 20.30184 8.01771 7.37526 -0.021255 -0.086288 -0.057251 15.89970 5.78922 5.99421 -0.014217 0.007829 0.010138 16.90701 7.29004 4.29392 -0.005425 -0.043866 0.082261 15.87970 8.29908 8.53490 -0.044474 0.042814 -0.032814 16.49720 5.93652 8.58503 0.035274 0.016454 -0.031224 18.24210 8.69639 9.95372 -0.104637 -0.660315 -0.153990 18.88166 7.12966 9.92324 -0.283260 0.225660 -0.091589 18.91427 5.37903 4.25139 0.349963 0.115999 -0.326045 18.45422 4.38772 5.50695 0.008616 -0.068503 0.060571 ----------------------------------------------------------------------------------- total drift: 0.010971 -0.020311 0.004877 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2513604998 eV energy without entropy= -383.3018288470 energy(sigma->0) = -383.26818328 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.497 0.013 2.182 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.673 1.514 0.017 2.205 6 0.671 1.500 0.017 2.188 7 0.668 0.962 0.334 1.964 8 0.673 0.962 0.320 1.955 9 0.679 0.969 0.273 1.921 10 0.683 0.993 0.242 1.918 11 0.678 0.979 0.234 1.892 12 0.668 0.968 0.339 1.975 13 0.671 0.953 0.315 1.939 14 0.673 0.964 0.275 1.912 15 0.678 0.971 0.229 1.877 16 0.680 0.983 0.240 1.903 17 1.243 2.951 0.010 4.205 18 1.237 2.973 0.005 4.216 19 1.242 2.951 0.010 4.203 20 1.245 2.943 0.010 4.198 21 1.243 2.946 0.010 4.199 22 1.234 2.981 0.005 4.220 23 1.242 2.952 0.010 4.203 24 1.245 2.948 0.011 4.204 25 0.973 2.202 0.006 3.181 26 0.964 2.235 0.014 3.213 27 0.973 2.230 0.015 3.219 28 0.974 2.190 0.006 3.170 29 0.960 2.227 0.013 3.201 30 0.964 2.239 0.014 3.217 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 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 0.153 0.006 0.000 0.159 41 0.154 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.152 44 0.152 0.001 0.000 0.153 45 0.150 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.162 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.162 0.004 0.000 0.166 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.149 0.006 0.000 0.155 55 0.162 0.002 0.000 0.165 56 0.160 0.002 0.000 0.163 57 0.163 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.162 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 0.157 0.006 0.000 0.163 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.157 0.004 0.000 0.161 70 0.159 0.004 0.000 0.163 71 0.164 0.004 0.000 0.168 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.80 3.04 91.96 total amount of memory used by VASP MPI-rank0 563045. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8013. 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): 694.884 User time (sec): 615.706 System time (sec): 79.179 Elapsed time (sec): 696.785 Maximum memory used (kb): 1305608. Average memory used (kb): N/A Minor page faults: 373541 Major page faults: 0 Voluntary context switches: 12732