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 12:45:54 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 0.223 0.525 0.341- 31 1.10 32 1.11 8 1.83 7 1.86 2 0.277 0.394 0.294- 36 1.09 34 1.10 35 1.10 7 1.86 3 0.147 0.454 0.243- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.649 0.652 0.472- 52 1.11 53 1.11 13 1.84 12 1.95 5 0.561 0.581 0.517- 56 0.91 55 0.93 57 0.95 12 1.87 6 0.588 0.775 0.470- 60 1.09 58 1.09 59 1.09 13 1.82 7 0.276 0.487 0.300- 17 1.65 18 1.67 2 1.86 1 1.86 8 0.178 0.534 0.261- 20 1.67 19 1.68 1 1.83 3 1.87 9 0.364 0.536 0.377- 43 1.41 42 1.47 18 1.66 25 1.78 10 0.448 0.473 0.345- 45 1.37 44 1.38 27 1.76 25 1.81 11 0.382 0.416 0.501- 46 1.48 47 1.50 26 1.72 25 1.78 12 0.610 0.578 0.441- 21 1.64 22 1.65 5 1.87 4 1.95 13 0.636 0.734 0.423- 24 1.58 23 1.65 6 1.82 4 1.84 14 0.629 0.420 0.420- 64 1.46 63 1.50 22 1.64 28 1.75 15 0.562 0.325 0.352- 65 1.50 66 1.52 28 1.69 30 1.73 16 0.557 0.369 0.546- 67 1.47 68 1.51 29 1.71 28 1.79 17 0.291 0.519 0.203- 33 0.98 7 1.65 18 0.311 0.511 0.380- 9 1.66 7 1.67 19 0.202 0.561 0.167- 40 0.96 8 1.68 20 0.142 0.595 0.289- 41 0.96 8 1.67 21 0.589 0.590 0.340- 54 0.96 12 1.64 22 0.627 0.500 0.443- 14 1.64 12 1.65 23 0.632 0.717 0.316- 61 0.97 13 1.65 24 0.680 0.778 0.436- 62 0.99 13 1.58 25 0.396 0.466 0.407- 11 1.78 9 1.78 10 1.81 26 0.355 0.460 0.585- 49 1.01 48 1.02 11 1.72 27 0.448 0.560 0.326- 51 0.37 50 1.05 10 1.76 28 0.580 0.374 0.436- 15 1.69 14 1.75 16 1.79 29 0.593 0.386 0.631- 69 1.00 70 1.01 16 1.71 30 0.595 0.261 0.311- 71 1.02 72 1.03 15 1.73 31 0.213 0.496 0.401- 1 1.10 32 0.233 0.575 0.365- 1 1.11 33 0.266 0.541 0.171- 17 0.98 34 0.272 0.372 0.360- 2 1.10 35 0.309 0.376 0.268- 2 1.10 36 0.251 0.377 0.249- 2 1.09 37 0.120 0.460 0.193- 3 1.10 38 0.131 0.437 0.306- 3 1.10 39 0.169 0.414 0.220- 3 1.10 40 0.184 0.583 0.124- 19 0.96 41 0.114 0.581 0.316- 20 0.96 42 0.368 0.553 0.282- 9 1.47 43 0.370 0.591 0.435- 9 1.41 44 0.480 0.446 0.399- 10 1.38 45 0.449 0.433 0.270- 10 1.37 46 0.351 0.364 0.468- 11 1.48 47 0.424 0.387 0.536- 11 1.50 48 0.323 0.474 0.576- 26 1.02 49 0.373 0.487 0.629- 26 1.01 50 0.481 0.577 0.319- 27 1.05 51 0.442 0.570 0.343- 27 0.37 52 0.644 0.648 0.545- 4 1.11 53 0.684 0.634 0.461- 4 1.11 54 0.600 0.625 0.302- 21 0.96 55 0.566 0.594 0.576- 5 0.93 56 0.554 0.537 0.519- 5 0.91 57 0.538 0.610 0.498- 5 0.95 58 0.586 0.825 0.440- 6 1.09 59 0.588 0.782 0.542- 6 1.09 60 0.556 0.751 0.454- 6 1.09 61 0.636 0.755 0.276- 23 0.97 62 0.682 0.810 0.486- 24 0.99 63 0.638 0.417 0.321- 14 1.50 64 0.667 0.397 0.473- 14 1.46 65 0.520 0.292 0.382- 15 1.50 66 0.553 0.367 0.269- 15 1.52 67 0.521 0.417 0.556- 16 1.47 68 0.540 0.299 0.555- 16 1.51 69 0.598 0.434 0.648- 29 1.00 70 0.620 0.358 0.645- 29 1.01 71 0.620 0.271 0.266- 30 1.02 72 0.605 0.221 0.350- 30 1.03 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.223268720 0.524892010 0.341440430 0.276889190 0.394440450 0.293951600 0.146646440 0.453927780 0.243017540 0.648985370 0.651993930 0.472225080 0.560811530 0.581375630 0.517262150 0.587689410 0.775134940 0.469836180 0.276106920 0.487133660 0.300279850 0.177561380 0.534146360 0.261275260 0.363832380 0.536440040 0.376930540 0.447768780 0.472940280 0.344801310 0.381521820 0.416357840 0.501053980 0.609840780 0.578142320 0.440545300 0.636447030 0.733883500 0.422735580 0.629236690 0.420226220 0.419975480 0.562023390 0.324874900 0.351611120 0.557461330 0.369422380 0.546189810 0.290619240 0.518705970 0.202590340 0.311232320 0.510688960 0.380447310 0.202497320 0.560925180 0.167381920 0.141817580 0.594548480 0.288825180 0.589425340 0.589878230 0.340082260 0.627497170 0.500107950 0.442899180 0.631943490 0.716538920 0.315666380 0.679946830 0.777605320 0.436121770 0.396432080 0.465680470 0.407020370 0.355105310 0.459500200 0.585341020 0.447509440 0.559578360 0.325632580 0.580428970 0.373787160 0.436179700 0.593342420 0.386461900 0.631404260 0.595342160 0.261040720 0.311062430 0.212904710 0.496369840 0.400873730 0.233057900 0.575227550 0.365133910 0.266291050 0.541306810 0.171206450 0.271851330 0.371626350 0.359746240 0.308803330 0.376090890 0.267565970 0.250594280 0.376882380 0.249183910 0.120104200 0.459698300 0.192883130 0.131343110 0.436567750 0.305781630 0.169295660 0.414048030 0.220020500 0.184210630 0.583065050 0.123819590 0.114145970 0.581205110 0.315862700 0.367570150 0.553483080 0.281939040 0.370174040 0.590820600 0.435097380 0.480355430 0.445814860 0.399277340 0.448787180 0.432917820 0.270328250 0.350730040 0.363907740 0.468475440 0.423926410 0.387391080 0.536423140 0.322932850 0.473698200 0.575715740 0.372946450 0.486984950 0.629225270 0.480519870 0.576654030 0.319498310 0.441916080 0.569871420 0.342546540 0.644397530 0.648147250 0.545238520 0.683500360 0.634072320 0.461259530 0.600258000 0.624835130 0.302396830 0.566258740 0.593540970 0.576106750 0.554285560 0.536856910 0.519293470 0.537511250 0.609875890 0.497854370 0.586445460 0.824676250 0.439669860 0.588146050 0.782178040 0.542213880 0.556366380 0.750542460 0.453585300 0.635909380 0.754733370 0.276148710 0.682193380 0.810011410 0.486156700 0.637786060 0.417092600 0.321359010 0.666993060 0.397014050 0.472504340 0.519981040 0.291747880 0.382486920 0.552509050 0.366561240 0.269247870 0.520752010 0.417167480 0.556390460 0.539604700 0.299061720 0.554525000 0.597904530 0.434209630 0.647770410 0.620417700 0.358265590 0.644828040 0.620061500 0.271256100 0.265921230 0.604704660 0.221444780 0.350460720 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) 0.22326872 0.52489201 0.34144043 0.27688919 0.39444045 0.29395160 0.14664644 0.45392778 0.24301754 0.64898537 0.65199393 0.47222508 0.56081153 0.58137563 0.51726215 0.58768941 0.77513494 0.46983618 0.27610692 0.48713366 0.30027985 0.17756138 0.53414636 0.26127526 0.36383238 0.53644004 0.37693054 0.44776878 0.47294028 0.34480131 0.38152182 0.41635784 0.50105398 0.60984078 0.57814232 0.44054530 0.63644703 0.73388350 0.42273558 0.62923669 0.42022622 0.41997548 0.56202339 0.32487490 0.35161112 0.55746133 0.36942238 0.54618981 0.29061924 0.51870597 0.20259034 0.31123232 0.51068896 0.38044731 0.20249732 0.56092518 0.16738192 0.14181758 0.59454848 0.28882518 0.58942534 0.58987823 0.34008226 0.62749717 0.50010795 0.44289918 0.63194349 0.71653892 0.31566638 0.67994683 0.77760532 0.43612177 0.39643208 0.46568047 0.40702037 0.35510531 0.45950020 0.58534102 0.44750944 0.55957836 0.32563258 0.58042897 0.37378716 0.43617970 0.59334242 0.38646190 0.63140426 0.59534216 0.26104072 0.31106243 0.21290471 0.49636984 0.40087373 0.23305790 0.57522755 0.36513391 0.26629105 0.54130681 0.17120645 0.27185133 0.37162635 0.35974624 0.30880333 0.37609089 0.26756597 0.25059428 0.37688238 0.24918391 0.12010420 0.45969830 0.19288313 0.13134311 0.43656775 0.30578163 0.16929566 0.41404803 0.22002050 0.18421063 0.58306505 0.12381959 0.11414597 0.58120511 0.31586270 0.36757015 0.55348308 0.28193904 0.37017404 0.59082060 0.43509738 0.48035543 0.44581486 0.39927734 0.44878718 0.43291782 0.27032825 0.35073004 0.36390774 0.46847544 0.42392641 0.38739108 0.53642314 0.32293285 0.47369820 0.57571574 0.37294645 0.48698495 0.62922527 0.48051987 0.57665403 0.31949831 0.44191608 0.56987142 0.34254654 0.64439753 0.64814725 0.54523852 0.68350036 0.63407232 0.46125953 0.60025800 0.62483513 0.30239683 0.56625874 0.59354097 0.57610675 0.55428556 0.53685691 0.51929347 0.53751125 0.60987589 0.49785437 0.58644546 0.82467625 0.43966986 0.58814605 0.78217804 0.54221388 0.55636638 0.75054246 0.45358530 0.63590938 0.75473337 0.27614871 0.68219338 0.81001141 0.48615670 0.63778606 0.41709260 0.32135901 0.66699306 0.39701405 0.47250434 0.51998104 0.29174788 0.38248692 0.55250905 0.36656124 0.26924787 0.52075201 0.41716748 0.55639046 0.53960470 0.29906172 0.55452500 0.59790453 0.43420963 0.64777041 0.62041770 0.35826559 0.64482804 0.62006150 0.27125610 0.26592123 0.60470466 0.22144478 0.35046072 position of ions in cartesian coordinates (Angst): 6.69806160 10.49784020 5.12160645 8.30667570 7.88880900 4.40927400 4.39939320 9.07855560 3.64526310 19.46956110 13.03987860 7.08337620 16.82434590 11.62751260 7.75893225 17.63068230 15.50269880 7.04754270 8.28320760 9.74267320 4.50419775 5.32684140 10.68292720 3.91912890 10.91497140 10.72880080 5.65395810 13.43306340 9.45880560 5.17201965 11.44565460 8.32715680 7.51580970 18.29522340 11.56284640 6.60817950 19.09341090 14.67767000 6.34103370 18.87710070 8.40452440 6.29963220 16.86070170 6.49749800 5.27416680 16.72383990 7.38844760 8.19284715 8.71857720 10.37411940 3.03885510 9.33696960 10.21377920 5.70670965 6.07491960 11.21850360 2.51072880 4.25452740 11.89096960 4.33237770 17.68276020 11.79756460 5.10123390 18.82491510 10.00215900 6.64348770 18.95830470 14.33077840 4.73499570 20.39840490 15.55210640 6.54182655 11.89296240 9.31360940 6.10530555 10.65315930 9.19000400 8.78011530 13.42528320 11.19156720 4.88448870 17.41286910 7.47574320 6.54269550 17.80027260 7.72923800 9.47106390 17.86026480 5.22081440 4.66593645 6.38714130 9.92739680 6.01310595 6.99173700 11.50455100 5.47700865 7.98873150 10.82613620 2.56809675 8.15553990 7.43252700 5.39619360 9.26409990 7.52181780 4.01348955 7.51782840 7.53764760 3.73775865 3.60312600 9.19396600 2.89324695 3.94029330 8.73135500 4.58672445 5.07886980 8.28096060 3.30030750 5.52631890 11.66130100 1.85729385 3.42437910 11.62410220 4.73794050 11.02710450 11.06966160 4.22908560 11.10522120 11.81641200 6.52646070 14.41066290 8.91629720 5.98916010 13.46361540 8.65835640 4.05492375 10.52190120 7.27815480 7.02713160 12.71779230 7.74782160 8.04634710 9.68798550 9.47396400 8.63573610 11.18839350 9.73969900 9.43837905 14.41559610 11.53308060 4.79247465 13.25748240 11.39742840 5.13819810 19.33192590 12.96294500 8.17857780 20.50501080 12.68144640 6.91889295 18.00774000 12.49670260 4.53595245 16.98776220 11.87081940 8.64160125 16.62856680 10.73713820 7.78940205 16.12533750 12.19751780 7.46781555 17.59336380 16.49352500 6.59504790 17.64438150 15.64356080 8.13320820 16.69099140 15.01084920 6.80377950 19.07728140 15.09466740 4.14223065 20.46580140 16.20022820 7.29235050 19.13358180 8.34185200 4.82038515 20.00979180 7.94028100 7.08756510 15.59943120 5.83495760 5.73730380 16.57527150 7.33122480 4.03871805 15.62256030 8.34334960 8.34585690 16.18814100 5.98123440 8.31787500 17.93713590 8.68419260 9.71655615 18.61253100 7.16531180 9.67242060 18.60184500 5.42512200 3.98881845 18.14113980 4.42889560 5.25691080 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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 2389 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) : 0.1560337E+04 (-0.4451570E+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 = 15450.26502807 -Hartree energ DENC = -20829.38540349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.72359053 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04199076 eigenvalues EBANDS = -1133.15800338 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1560.33715467 eV energy without entropy = 1560.29516391 energy(sigma->0) = 1560.32315775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1256457E+04 (-0.1180824E+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 = 15450.26502807 -Hartree energ DENC = -20829.38540349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.72359053 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02325824 eigenvalues EBANDS = -2389.59610152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.88032402 eV energy without entropy = 303.85706578 energy(sigma->0) = 303.87257127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6116159E+03 (-0.6077442E+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 = 15450.26502807 -Hartree energ DENC = -20829.38540349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.72359053 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02024394 eigenvalues EBANDS = -3001.20903286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -307.73562163 eV energy without entropy = -307.75586557 energy(sigma->0) = -307.74236961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7074436E+02 (-0.7044857E+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 = 15450.26502807 -Hartree energ DENC = -20829.38540349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.72359053 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02889535 eigenvalues EBANDS = -3071.96204249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.47997985 eV energy without entropy = -378.50887520 energy(sigma->0) = -378.48961164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1516676E+01 (-0.1513995E+01) number of electron 183.9999989 magnetization augmentation part 8.6745549 magnetization Broyden mixing: rms(total) = 0.51076E+01 rms(broyden)= 0.51036E+01 rms(prec ) = 0.52686E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -20829.38540349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 426.72359053 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02950286 eigenvalues EBANDS = -3073.47932621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.99665606 eV energy without entropy = -380.02615892 energy(sigma->0) = -380.00649035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5817101E+02 (-0.1746224E+02) number of electron 184.0000002 magnetization augmentation part 6.6693710 magnetization Broyden mixing: rms(total) = 0.23456E+01 rms(broyden)= 0.23447E+01 rms(prec ) = 0.23847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 1.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21290.62283708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 453.94140298 PAW double counting = 10557.34080726 -10412.43060790 entropy T*S EENTRO = 0.02597347 eigenvalues EBANDS = -2575.58711676 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -321.82564438 eV energy without entropy = -321.85161785 energy(sigma->0) = -321.83430220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4206618E+01 (-0.1938445E+01) number of electron 184.0000007 magnetization augmentation part 6.3034836 magnetization Broyden mixing: rms(total) = 0.10855E+01 rms(broyden)= 0.10851E+01 rms(prec ) = 0.11106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 1.2326 1.2326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21451.79166846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 463.16100810 PAW double counting = 16238.80266110 -16094.94242256 entropy T*S EENTRO = 0.01616338 eigenvalues EBANDS = -2418.37150160 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -317.61902639 eV energy without entropy = -317.63518976 energy(sigma->0) = -317.62441418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1419666E+01 (-0.2145382E+00) number of electron 184.0000007 magnetization augmentation part 6.3939793 magnetization Broyden mixing: rms(total) = 0.50723E+00 rms(broyden)= 0.50716E+00 rms(prec ) = 0.52627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 2.1712 1.1148 1.1148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21517.36938759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60670756 PAW double counting = 18172.31555722 -18028.70201373 entropy T*S EENTRO = 0.02531434 eigenvalues EBANDS = -2354.58227226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -316.19936080 eV energy without entropy = -316.22467515 energy(sigma->0) = -316.20779892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6707136E+00 (-0.1095179E+00) number of electron 184.0000007 magnetization augmentation part 6.3691000 magnetization Broyden mixing: rms(total) = 0.14163E+00 rms(broyden)= 0.14148E+00 rms(prec ) = 0.16244E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 2.2234 1.1836 0.9679 0.9679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21609.71466969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.18179269 PAW double counting = 19949.48868952 -19806.26375811 entropy T*S EENTRO = 0.02580965 eigenvalues EBANDS = -2265.75324493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.52864719 eV energy without entropy = -315.55445685 energy(sigma->0) = -315.53725041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.6932533E-01 (-0.6207068E-01) number of electron 184.0000007 magnetization augmentation part 6.3647638 magnetization Broyden mixing: rms(total) = 0.88260E-01 rms(broyden)= 0.88191E-01 rms(prec ) = 0.10493E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2701 2.2244 1.3363 1.0245 1.0245 0.7409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21629.51794707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 471.68898775 PAW double counting = 20054.12373371 -19910.86082868 entropy T*S EENTRO = 0.01291594 eigenvalues EBANDS = -2246.41291718 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.45932186 eV energy without entropy = -315.47223781 energy(sigma->0) = -315.46362718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3658105E-01 (-0.5910300E-02) number of electron 184.0000007 magnetization augmentation part 6.3615002 magnetization Broyden mixing: rms(total) = 0.59500E-01 rms(broyden)= 0.59486E-01 rms(prec ) = 0.75748E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3351 2.0896 2.0896 1.0706 1.0706 0.8450 0.8450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21646.07751804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.03781659 PAW double counting = 20103.66582727 -19960.35497588 entropy T*S EENTRO = 0.01323082 eigenvalues EBANDS = -2230.21385523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.42274081 eV energy without entropy = -315.43597163 energy(sigma->0) = -315.42715109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3162415E-01 (-0.1915681E-02) number of electron 184.0000007 magnetization augmentation part 6.3597308 magnetization Broyden mixing: rms(total) = 0.28706E-01 rms(broyden)= 0.28700E-01 rms(prec ) = 0.45176E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 2.4809 2.4809 1.0897 1.0897 0.8839 0.8945 0.8945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21667.73374169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.40214537 PAW double counting = 20104.75881115 -19961.38958032 entropy T*S EENTRO = 0.01297924 eigenvalues EBANDS = -2208.94846408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.39111667 eV energy without entropy = -315.40409591 energy(sigma->0) = -315.39544308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1335099E-01 (-0.1702802E-02) number of electron 184.0000007 magnetization augmentation part 6.3558634 magnetization Broyden mixing: rms(total) = 0.18568E-01 rms(broyden)= 0.18564E-01 rms(prec ) = 0.30192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4435 2.6142 2.6142 1.2945 1.2945 0.9463 0.9463 0.9191 0.9191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21689.20154201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.74313348 PAW double counting = 20105.54350076 -19962.13622488 entropy T*S EENTRO = 0.01225836 eigenvalues EBANDS = -2187.84562507 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.37776568 eV energy without entropy = -315.39002405 energy(sigma->0) = -315.38185180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6742401E-02 (-0.1173199E-02) number of electron 184.0000007 magnetization augmentation part 6.3552096 magnetization Broyden mixing: rms(total) = 0.12636E-01 rms(broyden)= 0.12630E-01 rms(prec ) = 0.19769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5504 3.4162 2.5461 1.6147 1.2892 1.2892 0.9779 0.9779 0.9212 0.9212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21705.30005272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 472.89864671 PAW double counting = 20085.80001913 -19942.37120620 entropy T*S EENTRO = 0.01189533 eigenvalues EBANDS = -2171.93054399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.38450808 eV energy without entropy = -315.39640341 energy(sigma->0) = -315.38847319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1143952E-01 (-0.5564860E-03) number of electron 184.0000007 magnetization augmentation part 6.3544193 magnetization Broyden mixing: rms(total) = 0.65273E-02 rms(broyden)= 0.65237E-02 rms(prec ) = 0.10470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6706 4.8432 2.4870 2.2419 1.2256 1.2256 0.9690 0.9690 0.9231 0.9231 0.8990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21719.31696422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.00653554 PAW double counting = 20064.90758679 -19921.46546283 entropy T*S EENTRO = 0.01174158 eigenvalues EBANDS = -2158.04611812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.39594760 eV energy without entropy = -315.40768918 energy(sigma->0) = -315.39986146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7253776E-02 (-0.2845314E-03) number of electron 184.0000007 magnetization augmentation part 6.3536741 magnetization Broyden mixing: rms(total) = 0.60360E-02 rms(broyden)= 0.60333E-02 rms(prec ) = 0.78107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6246 5.1551 2.5054 2.2622 1.1495 1.1495 1.0159 1.0159 1.0289 0.8925 0.8925 0.8026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21726.33830051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.05523570 PAW double counting = 20059.86604898 -19916.42112361 entropy T*S EENTRO = 0.01168202 eigenvalues EBANDS = -2151.08347763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.40320138 eV energy without entropy = -315.41488340 energy(sigma->0) = -315.40709538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7172115E-02 (-0.9271967E-04) number of electron 184.0000007 magnetization augmentation part 6.3539155 magnetization Broyden mixing: rms(total) = 0.52895E-02 rms(broyden)= 0.52870E-02 rms(prec ) = 0.65299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6720 5.2864 2.3849 2.3849 2.0637 1.1738 1.1738 0.9180 0.9180 0.9430 0.9430 0.9375 0.9375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21728.12348062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.05265542 PAW double counting = 20061.16639471 -19917.72124549 entropy T*S EENTRO = 0.01166819 eigenvalues EBANDS = -2149.30309937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.41037349 eV energy without entropy = -315.42204168 energy(sigma->0) = -315.41426289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1028348E-01 (-0.7818275E-04) number of electron 184.0000007 magnetization augmentation part 6.3534550 magnetization Broyden mixing: rms(total) = 0.29020E-02 rms(broyden)= 0.29008E-02 rms(prec ) = 0.37330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7838 6.8155 2.9456 2.4298 2.0449 1.2563 1.2563 0.9902 0.9902 0.9519 0.8854 0.8854 0.8691 0.8691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21730.00240209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.05033268 PAW double counting = 20071.71823870 -19928.27486677 entropy T*S EENTRO = 0.01166284 eigenvalues EBANDS = -2147.43035599 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.42065697 eV energy without entropy = -315.43231981 energy(sigma->0) = -315.42454459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4328119E-02 (-0.2197281E-04) number of electron 184.0000007 magnetization augmentation part 6.3537583 magnetization Broyden mixing: rms(total) = 0.24792E-02 rms(broyden)= 0.24785E-02 rms(prec ) = 0.29230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7698 7.0551 3.1815 2.3956 1.8323 1.4727 0.9124 0.9124 0.9687 0.9687 1.1216 1.1216 1.0718 0.8816 0.8816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.12187901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.04110158 PAW double counting = 20072.18751934 -19928.74253257 entropy T*S EENTRO = 0.01165938 eigenvalues EBANDS = -2146.30758748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.42498509 eV energy without entropy = -315.43664447 energy(sigma->0) = -315.42887155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2598086E-02 (-0.1908083E-04) number of electron 184.0000007 magnetization augmentation part 6.3538207 magnetization Broyden mixing: rms(total) = 0.12380E-02 rms(broyden)= 0.12371E-02 rms(prec ) = 0.16342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7812 7.3986 3.5196 2.3035 2.0598 1.3032 1.3032 1.1829 1.1829 0.8732 0.8952 0.8952 0.9564 0.9564 0.9440 0.9440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.33762899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.03638715 PAW double counting = 20073.28835129 -19929.84311511 entropy T*S EENTRO = 0.01165520 eigenvalues EBANDS = -2146.08996638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.42758318 eV energy without entropy = -315.43923838 energy(sigma->0) = -315.43146824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1657290E-02 (-0.5238934E-05) number of electron 184.0000007 magnetization augmentation part 6.3536450 magnetization Broyden mixing: rms(total) = 0.82392E-03 rms(broyden)= 0.82356E-03 rms(prec ) = 0.11208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8362 7.6908 4.1250 2.4081 2.4081 1.4839 1.4839 0.9076 0.9076 1.1361 1.1361 1.0296 1.0296 0.8818 0.8818 0.9347 0.9347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.54000297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.03364345 PAW double counting = 20073.81180844 -19930.36721159 entropy T*S EENTRO = 0.01165217 eigenvalues EBANDS = -2145.88586363 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.42924047 eV energy without entropy = -315.44089263 energy(sigma->0) = -315.43312452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1583974E-02 (-0.8444985E-05) number of electron 184.0000007 magnetization augmentation part 6.3535720 magnetization Broyden mixing: rms(total) = 0.69184E-03 rms(broyden)= 0.69169E-03 rms(prec ) = 0.82585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8761 7.9703 4.8265 2.4885 2.4885 1.6269 1.6269 1.0473 1.0473 0.9556 0.9556 1.2006 0.8708 0.8708 0.9915 0.9915 0.9676 0.9676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.63166787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.03073424 PAW double counting = 20073.91722740 -19930.47243225 entropy T*S EENTRO = 0.01165154 eigenvalues EBANDS = -2145.79307115 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.43082444 eV energy without entropy = -315.44247598 energy(sigma->0) = -315.43470829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5035985E-03 (-0.2113024E-05) number of electron 184.0000007 magnetization augmentation part 6.3535911 magnetization Broyden mixing: rms(total) = 0.32225E-03 rms(broyden)= 0.32198E-03 rms(prec ) = 0.43163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8933 8.3411 5.0143 2.6206 2.6206 1.6401 1.4894 1.4894 0.9244 0.9244 1.1607 1.1607 0.9731 0.9731 1.0288 1.0288 0.9142 0.8873 0.8873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.67207305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.03001177 PAW double counting = 20073.94341361 -19930.49856374 entropy T*S EENTRO = 0.01165373 eigenvalues EBANDS = -2145.75250402 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.43132804 eV energy without entropy = -315.44298177 energy(sigma->0) = -315.43521262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2926388E-03 (-0.1216937E-05) number of electron 184.0000007 magnetization augmentation part 6.3536505 magnetization Broyden mixing: rms(total) = 0.41618E-03 rms(broyden)= 0.41601E-03 rms(prec ) = 0.46419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9021 8.4873 5.3735 2.8784 2.5318 1.8569 1.6136 1.6136 1.0407 1.0407 0.9397 0.9397 1.1345 1.1345 0.9404 0.9404 1.0226 0.8899 0.8806 0.8806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.68804510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.02947992 PAW double counting = 20073.19271226 -19929.74769893 entropy T*S EENTRO = 0.01165429 eigenvalues EBANDS = -2145.73645678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.43162068 eV energy without entropy = -315.44327496 energy(sigma->0) = -315.43550544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1115115E-03 (-0.4012076E-06) number of electron 184.0000007 magnetization augmentation part 6.3536368 magnetization Broyden mixing: rms(total) = 0.25526E-03 rms(broyden)= 0.25522E-03 rms(prec ) = 0.29232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9111 8.5822 5.6139 3.0452 2.5122 2.1480 1.5913 1.5913 1.1902 1.1902 0.9227 0.9227 0.9615 0.9615 1.1161 1.1161 1.0987 0.9314 0.9314 0.8974 0.8974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.71257715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.02988212 PAW double counting = 20073.09675936 -19929.65186725 entropy T*S EENTRO = 0.01165335 eigenvalues EBANDS = -2145.71231627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.43173219 eV energy without entropy = -315.44338554 energy(sigma->0) = -315.43561664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7906195E-04 (-0.5071412E-06) number of electron 184.0000007 magnetization augmentation part 6.3535952 magnetization Broyden mixing: rms(total) = 0.20094E-03 rms(broyden)= 0.20082E-03 rms(prec ) = 0.22281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9091 8.6066 5.8223 3.2989 2.6358 2.2283 1.2659 1.2659 1.4071 1.4071 0.9274 0.9274 1.2966 1.2331 1.2331 0.9547 0.9547 1.0537 0.9080 0.9080 0.8780 0.8780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.73485884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.03024092 PAW double counting = 20072.98893390 -19929.54421059 entropy T*S EENTRO = 0.01165272 eigenvalues EBANDS = -2145.69030302 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.43181125 eV energy without entropy = -315.44346397 energy(sigma->0) = -315.43569549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3587406E-04 (-0.1779919E-06) number of electron 184.0000007 magnetization augmentation part 6.3535991 magnetization Broyden mixing: rms(total) = 0.10620E-03 rms(broyden)= 0.10614E-03 rms(prec ) = 0.12325E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9375 8.6281 6.2635 3.8151 2.4756 2.4756 1.5727 1.5727 1.6106 1.2529 1.2529 0.9229 0.9229 1.1423 1.1423 1.1586 0.9662 0.9662 0.9353 0.9353 0.8696 0.8716 0.8716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.73142928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.02998073 PAW double counting = 20072.91199051 -19929.46721421 entropy T*S EENTRO = 0.01165341 eigenvalues EBANDS = -2145.69356195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.43184713 eV energy without entropy = -315.44350054 energy(sigma->0) = -315.43573160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2438085E-04 (-0.1314297E-06) number of electron 184.0000007 magnetization augmentation part 6.3536088 magnetization Broyden mixing: rms(total) = 0.75807E-04 rms(broyden)= 0.75771E-04 rms(prec ) = 0.86032E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9437 8.6431 6.5628 4.1793 2.5601 2.3638 2.0682 1.5639 1.5639 1.2438 1.2438 0.9274 0.9274 1.1123 1.1123 1.1226 1.1226 0.9537 0.9537 0.8955 0.8955 0.9195 0.8853 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.73422812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.02995594 PAW double counting = 20072.96375096 -19929.51892397 entropy T*S EENTRO = 0.01165355 eigenvalues EBANDS = -2145.69081353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.43187151 eV energy without entropy = -315.44352506 energy(sigma->0) = -315.43575602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9261339E-05 (-0.4572343E-07) number of electron 184.0000007 magnetization augmentation part 6.3536088 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15450.26502807 -Hartree energ DENC = -21731.74082072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 473.03005652 PAW double counting = 20072.94577916 -19929.50097121 entropy T*S EENTRO = 0.01165321 eigenvalues EBANDS = -2145.68431139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.43188077 eV energy without entropy = -315.44353397 energy(sigma->0) = -315.43576517 -------------------------------------------------------------------------------------------------------- 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 -57.3461 2 -57.2543 3 -57.8296 4 -57.4857 5 -56.8673 6 -57.9720 7 -92.7955 8 -93.3154 9 -92.6551 10 -92.6434 11 -92.6428 12 -93.2093 13 -93.3174 14 -93.3038 15 -92.7559 16 -93.0805 17 -79.2395 18 -79.1692 19 -80.2758 20 -80.0961 21 -79.5558 22 -79.9711 23 -80.5283 24 -80.4811 25 -71.4582 26 -72.1906 27 -75.6286 28 -72.1934 29 -72.7091 30 -72.2709 31 -41.5625 32 -41.4240 33 -43.3152 34 -41.0814 35 -41.0415 36 -41.1898 37 -41.6226 38 -41.6613 39 -41.5845 40 -44.7169 41 -44.6459 42 -39.3544 43 -40.3187 44 -40.2526 45 -40.3078 46 -39.6191 47 -39.7022 48 -42.8999 49 -43.0016 50 -42.6645 51 -80.9196 52 -41.6025 53 -41.4421 54 -43.9541 55 -43.2195 56 -43.5876 57 -42.8719 58 -41.9951 59 -41.9548 60 -41.8964 61 -44.8221 62 -44.6847 63 -39.8664 64 -40.2595 65 -39.6918 66 -39.5494 67 -40.1104 68 -39.8767 69 -43.6350 70 -43.4867 71 -42.8971 72 -42.9005 E-fermi : -4.7817 XC(G=0): -1.0167 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2768 2.00000 2 -24.9297 2.00000 3 -24.8799 2.00000 4 -24.6883 2.00000 5 -24.3487 2.00000 6 -24.3145 2.00000 7 -23.7922 2.00000 8 -23.7785 2.00000 9 -23.1829 2.00000 10 -20.9869 2.00000 11 -20.4109 2.00000 12 -20.2895 2.00000 13 -19.8075 2.00000 14 -18.9905 2.00000 15 -17.7858 2.00000 16 -17.3283 2.00000 17 -17.1100 2.00000 18 -16.5613 2.00000 19 -16.4553 2.00000 20 -16.1675 2.00000 21 -13.9518 2.00000 22 -13.6273 2.00000 23 -13.4233 2.00000 24 -13.1087 2.00000 25 -13.0122 2.00000 26 -12.8243 2.00000 27 -12.7065 2.00000 28 -12.4792 2.00000 29 -12.4068 2.00000 30 -12.2694 2.00000 31 -11.9981 2.00000 32 -11.9145 2.00000 33 -11.7153 2.00000 34 -11.5363 2.00000 35 -11.4413 2.00000 36 -11.2970 2.00000 37 -10.7471 2.00000 38 -10.4385 2.00000 39 -10.3162 2.00000 40 -10.2818 2.00000 41 -10.0629 2.00000 42 -10.0174 2.00000 43 -9.9017 2.00000 44 -9.7904 2.00000 45 -9.7716 2.00000 46 -9.7164 2.00000 47 -9.6393 2.00000 48 -9.5111 2.00000 49 -9.4295 2.00000 50 -9.3894 2.00000 51 -9.3000 2.00000 52 -9.1782 2.00000 53 -9.1282 2.00000 54 -8.9768 2.00000 55 -8.9569 2.00000 56 -8.8834 2.00000 57 -8.7822 2.00000 58 -8.7776 2.00000 59 -8.7606 2.00000 60 -8.5052 2.00000 61 -8.4913 2.00000 62 -8.3540 2.00000 63 -8.3112 2.00000 64 -8.2570 2.00000 65 -8.0657 2.00000 66 -7.9781 2.00000 67 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-0.896047 -0.703841 -1.619113 16.72384 7.38845 8.19285 -0.212484 -0.936418 -0.810033 8.71858 10.37412 3.03886 -0.027539 -0.014199 0.018522 9.33697 10.21378 5.70671 -0.168314 0.054092 0.107803 6.07492 11.21850 2.51073 0.154436 -0.230888 0.429501 4.25453 11.89097 4.33238 0.261617 0.110360 -0.200776 17.68276 11.79756 5.10123 -0.539518 -0.744701 -0.133170 18.82492 10.00216 6.64349 0.123333 0.599375 0.580526 18.95830 14.33078 4.73500 -0.086890 0.409402 -0.790917 20.39840 15.55211 6.54183 2.249359 2.787284 1.078760 11.89296 9.31361 6.10531 0.613118 0.888269 -0.504745 10.65316 9.19000 8.78012 0.054199 -0.517561 -0.409706 13.42528 11.19157 4.88449 209.938083 -252.324615 -308.810374 17.41287 7.47574 6.54270 0.810157 1.046954 1.777479 17.80027 7.72924 9.47106 -0.121075 -0.580203 -0.205748 17.86026 5.22081 4.66594 0.468579 -0.232412 0.101745 6.38714 9.92740 6.01311 -0.095184 0.034331 -0.028610 6.99174 11.50455 5.47701 -0.048173 -0.103487 -0.037293 7.98873 10.82614 2.56810 -0.031150 0.018308 0.021520 8.15554 7.43253 5.39619 -0.028396 -0.044527 0.060536 9.26410 7.52182 4.01349 0.050378 0.059624 -0.010376 7.51783 7.53765 3.73776 -0.163420 -0.157694 -0.137606 3.60313 9.19397 2.89325 -0.002967 -0.039698 0.022787 3.94029 8.73136 4.58672 -0.011109 0.005284 -0.066494 5.07887 8.28096 3.30031 -0.050374 0.070915 0.013031 5.52632 11.66130 1.85729 -0.270593 0.213362 -0.304802 3.42438 11.62410 4.73794 -0.348402 -0.082874 0.159322 11.02710 11.06966 4.22909 0.393934 0.245680 -0.166391 11.10522 11.81641 6.52646 0.215123 1.345903 1.068553 14.41066 8.91630 5.98916 1.962858 -0.537342 1.421776 13.46362 8.65836 4.05492 -0.079938 -1.180617 -2.374914 10.52190 7.27815 7.02713 -0.154615 -0.170550 0.099101 12.71779 7.74782 8.04635 -0.074092 -0.023837 0.041389 9.68799 9.47396 8.63574 0.069361 0.204611 0.245375 11.18839 9.73970 9.43838 -0.152420 0.250507 0.141673 14.41560 11.53308 4.79247 -1.238650 -0.621602 -0.662608 13.25748 11.39743 5.13820 -207.360312 252.507431 309.718635 19.33193 12.96295 8.17858 0.105610 0.500749 0.021544 20.50501 12.68145 6.91889 -0.012246 0.448858 -0.201168 18.00774 12.49670 4.53595 0.440809 0.718706 -0.343290 16.98776 11.87082 8.64160 2.141481 2.452954 8.345648 16.62857 10.73714 7.78940 -3.157721 -9.965969 0.157486 16.12534 12.19752 7.46782 -5.512436 4.076489 -2.769798 17.59336 16.49353 6.59505 -0.186314 0.489344 -0.105949 17.64438 15.64356 8.13321 0.175148 -0.045994 0.166436 16.69099 15.01085 6.80378 -0.291668 -0.240385 -0.128046 19.07728 15.09467 4.14223 -0.043573 -0.179681 -0.076937 20.46580 16.20023 7.29235 -0.048118 -0.756448 -0.972679 19.13358 8.34185 4.82039 0.100630 -0.250888 0.128652 20.00979 7.94028 7.08757 0.409919 -0.432383 0.322069 15.59943 5.83496 5.73730 0.084028 0.091671 0.085211 16.57527 7.33122 4.03872 0.126094 -0.151845 0.363251 15.62256 8.34335 8.34586 -0.255569 0.354103 0.013380 16.18814 5.98123 8.31787 0.171036 0.272817 0.048801 17.93714 8.68419 9.71656 0.225217 0.921875 0.390862 18.61253 7.16531 9.67242 0.263774 -0.155645 0.071439 18.60184 5.42512 3.98882 -0.232482 -0.004646 0.185800 18.14114 4.42890 5.25691 -0.151203 0.296192 -0.185004 ----------------------------------------------------------------------------------- total drift: 0.003600 0.024485 0.003063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -315.4318807680 eV energy without entropy= -315.4435339744 energy(sigma->0) = -315.43576517 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.508 0.013 2.194 2 0.673 1.513 0.017 2.203 3 0.671 1.502 0.017 2.190 4 0.674 1.478 0.013 2.166 5 0.724 1.779 0.030 2.534 6 0.676 1.533 0.018 2.227 7 0.671 0.967 0.333 1.972 8 0.674 0.965 0.320 1.960 9 0.689 0.987 0.268 1.944 10 0.695 1.023 0.235 1.953 11 0.677 0.971 0.231 1.878 12 0.664 0.948 0.329 1.941 13 0.681 1.032 0.384 2.097 14 0.675 0.968 0.278 1.922 15 0.679 0.993 0.253 1.924 16 0.681 0.981 0.233 1.895 17 1.244 2.950 0.010 4.204 18 1.240 2.959 0.006 4.205 19 1.242 2.956 0.010 4.207 20 1.245 2.948 0.011 4.204 21 1.239 2.975 0.010 4.225 22 1.232 2.985 0.004 4.220 23 1.246 2.953 0.011 4.210 24 1.244 2.971 0.010 4.225 25 0.970 2.160 0.006 3.136 26 0.958 2.246 0.013 3.217 27 1.124 2.701 0.020 3.845 28 0.976 2.200 0.006 3.182 29 0.964 2.259 0.015 3.237 30 0.965 2.220 0.014 3.199 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 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 0.164 0.002 0.000 0.166 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.157 0.006 0.000 0.164 41 0.157 0.006 0.000 0.164 42 0.154 0.001 0.000 0.155 43 0.163 0.001 0.000 0.164 44 0.167 0.001 0.000 0.167 45 0.168 0.001 0.000 0.169 46 0.153 0.001 0.000 0.154 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 0.150 0.003 0.000 0.154 51 0.563 0.049 0.003 0.616 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.156 0.006 0.000 0.163 55 0.206 0.004 0.000 0.211 56 0.212 0.005 0.000 0.217 57 0.200 0.004 0.000 0.204 58 0.164 0.002 0.000 0.166 59 0.162 0.002 0.000 0.164 60 0.163 0.002 0.000 0.166 61 0.154 0.006 0.000 0.160 62 0.147 0.005 0.000 0.152 63 0.151 0.001 0.000 0.152 64 0.156 0.001 0.000 0.157 65 0.151 0.001 0.000 0.152 66 0.149 0.001 0.000 0.149 67 0.154 0.001 0.000 0.155 68 0.150 0.001 0.000 0.150 69 0.167 0.004 0.000 0.171 70 0.163 0.004 0.000 0.167 71 0.159 0.004 0.000 0.163 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.95 56.79 3.13 93.87 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. 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): 678.178 User time (sec): 597.815 System time (sec): 80.363 Elapsed time (sec): 678.057 Maximum memory used (kb): 1292308. Average memory used (kb): N/A Minor page faults: 377786 Major page faults: 0 Voluntary context switches: 11765