vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:00:20 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 0.224 0.525 0.341- 31 1.10 32 1.11 8 1.86 7 1.89 2 0.276 0.395 0.292- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.639 0.642 0.472- 53 1.09 52 1.10 12 1.82 13 1.84 5 0.548 0.587 0.488- 56 1.09 57 1.10 55 1.10 12 1.87 6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.455 0.471 0.370- 45 1.49 44 1.52 27 1.74 25 1.74 11 0.383 0.420 0.500- 46 1.48 47 1.49 26 1.72 25 1.74 12 0.601 0.579 0.426- 22 1.65 21 1.66 4 1.82 5 1.87 13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.84 6 1.87 14 0.627 0.424 0.420- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.557 0.368 0.545- 68 1.49 67 1.49 29 1.72 28 1.77 17 0.291 0.521 0.201- 33 0.98 7 1.65 18 0.318 0.509 0.370- 7 1.65 9 1.65 19 0.202 0.560 0.166- 40 0.97 8 1.68 20 0.142 0.595 0.287- 41 0.97 8 1.67 21 0.593 0.586 0.317- 54 0.98 12 1.66 22 0.617 0.501 0.448- 14 1.64 12 1.65 23 0.629 0.716 0.317- 61 0.97 13 1.67 24 0.681 0.769 0.443- 62 0.97 13 1.66 25 0.402 0.473 0.418- 11 1.74 10 1.74 9 1.75 26 0.355 0.458 0.585- 49 1.01 48 1.01 11 1.72 27 0.466 0.556 0.360- 51 1.01 50 1.06 10 1.74 28 0.582 0.372 0.439- 14 1.73 15 1.75 16 1.77 29 0.592 0.387 0.632- 70 1.01 69 1.01 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.232 0.576 0.365- 1 1.11 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.358- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.192- 3 1.10 38 0.130 0.436 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.114 0.582 0.313- 20 0.97 42 0.386 0.557 0.285- 9 1.48 43 0.369 0.596 0.436- 9 1.49 44 0.482 0.423 0.426- 10 1.52 45 0.461 0.452 0.274- 10 1.49 46 0.352 0.371 0.459- 11 1.48 47 0.423 0.386 0.539- 11 1.49 48 0.323 0.475 0.574- 26 1.01 49 0.371 0.488 0.629- 26 1.01 50 0.498 0.566 0.334- 27 1.06 51 0.469 0.577 0.421- 27 1.01 52 0.632 0.642 0.544- 4 1.10 53 0.672 0.623 0.460- 4 1.09 54 0.606 0.627 0.293- 21 0.98 55 0.543 0.576 0.559- 5 1.10 56 0.537 0.541 0.458- 5 1.09 57 0.528 0.630 0.466- 5 1.10 58 0.585 0.828 0.442- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.637 0.754 0.279- 23 0.97 62 0.682 0.804 0.487- 24 0.97 63 0.638 0.419 0.324- 14 1.49 64 0.666 0.404 0.475- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.01 70 0.619 0.358 0.645- 29 1.01 71 0.622 0.271 0.268- 30 1.02 72 0.606 0.222 0.354- 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) 0.224142560 0.525230510 0.340670520 0.276143020 0.395068090 0.291912810 0.145917100 0.453971340 0.241957030 0.638609940 0.642090090 0.471876130 0.547944380 0.587321880 0.488292510 0.586141620 0.777589190 0.471775540 0.278131920 0.488328540 0.299023080 0.177499050 0.533663500 0.259716440 0.369354420 0.537876960 0.374470400 0.455242310 0.470992900 0.369655020 0.383433130 0.419628890 0.500451590 0.601498270 0.578736960 0.426174630 0.633902940 0.727621670 0.426775330 0.626950880 0.423729510 0.420416040 0.562078790 0.322650110 0.350095200 0.557068210 0.368415120 0.545483790 0.290625820 0.521169760 0.201002000 0.317832080 0.508749330 0.369938760 0.201973950 0.559775870 0.165520590 0.142087970 0.594710900 0.286734210 0.593191570 0.585635010 0.317232670 0.616727910 0.501400240 0.447871340 0.629481200 0.716312270 0.316504540 0.681304720 0.768921690 0.442642490 0.402425780 0.473473190 0.417624890 0.354713730 0.458283550 0.585022580 0.466188590 0.556039940 0.359953740 0.581543720 0.371951770 0.438571040 0.592459610 0.387327530 0.631753900 0.596983680 0.259953440 0.312581890 0.212560780 0.496598420 0.399150880 0.232031400 0.576061440 0.364854730 0.265165650 0.541427600 0.170307870 0.270978960 0.372022330 0.357708790 0.307849470 0.375960510 0.265180940 0.249363570 0.377958980 0.247234960 0.119397220 0.460201690 0.191903270 0.130389870 0.436269530 0.304176150 0.168321390 0.414159150 0.218378010 0.183434590 0.582671950 0.122243710 0.113723930 0.582373620 0.312825470 0.385593460 0.557234610 0.284961580 0.368513390 0.596098250 0.436004950 0.482386040 0.423016250 0.426234690 0.460568060 0.451759050 0.274042680 0.352368590 0.370891870 0.459439440 0.423431930 0.386026530 0.538534080 0.323158050 0.474511620 0.573884660 0.370736440 0.488483510 0.628871660 0.498325650 0.565532020 0.334066830 0.468504430 0.576782030 0.421397990 0.631926260 0.641869340 0.544145910 0.671922270 0.622718080 0.459633320 0.605969970 0.626714950 0.293113630 0.543465540 0.575574000 0.559192220 0.537028660 0.540901450 0.457751760 0.528294850 0.630391700 0.465817690 0.585363840 0.828086290 0.442363340 0.588140180 0.783238250 0.544734340 0.554012260 0.753631060 0.456659850 0.637363150 0.753805500 0.278646740 0.681628700 0.803799030 0.487392070 0.638372870 0.419127740 0.323637490 0.666085640 0.403864490 0.475296220 0.520263880 0.290718380 0.382898230 0.553804470 0.365587990 0.270761000 0.520089680 0.418049940 0.553116610 0.539615710 0.299115500 0.556850020 0.598603320 0.435827980 0.647056570 0.619221040 0.358333670 0.645432000 0.621611060 0.271135820 0.268351240 0.606492790 0.222151130 0.353853840 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) 0.22414256 0.52523051 0.34067052 0.27614302 0.39506809 0.29191281 0.14591710 0.45397134 0.24195703 0.63860994 0.64209009 0.47187613 0.54794438 0.58732188 0.48829251 0.58614162 0.77758919 0.47177554 0.27813192 0.48832854 0.29902308 0.17749905 0.53366350 0.25971644 0.36935442 0.53787696 0.37447040 0.45524231 0.47099290 0.36965502 0.38343313 0.41962889 0.50045159 0.60149827 0.57873696 0.42617463 0.63390294 0.72762167 0.42677533 0.62695088 0.42372951 0.42041604 0.56207879 0.32265011 0.35009520 0.55706821 0.36841512 0.54548379 0.29062582 0.52116976 0.20100200 0.31783208 0.50874933 0.36993876 0.20197395 0.55977587 0.16552059 0.14208797 0.59471090 0.28673421 0.59319157 0.58563501 0.31723267 0.61672791 0.50140024 0.44787134 0.62948120 0.71631227 0.31650454 0.68130472 0.76892169 0.44264249 0.40242578 0.47347319 0.41762489 0.35471373 0.45828355 0.58502258 0.46618859 0.55603994 0.35995374 0.58154372 0.37195177 0.43857104 0.59245961 0.38732753 0.63175390 0.59698368 0.25995344 0.31258189 0.21256078 0.49659842 0.39915088 0.23203140 0.57606144 0.36485473 0.26516565 0.54142760 0.17030787 0.27097896 0.37202233 0.35770879 0.30784947 0.37596051 0.26518094 0.24936357 0.37795898 0.24723496 0.11939722 0.46020169 0.19190327 0.13038987 0.43626953 0.30417615 0.16832139 0.41415915 0.21837801 0.18343459 0.58267195 0.12224371 0.11372393 0.58237362 0.31282547 0.38559346 0.55723461 0.28496158 0.36851339 0.59609825 0.43600495 0.48238604 0.42301625 0.42623469 0.46056806 0.45175905 0.27404268 0.35236859 0.37089187 0.45943944 0.42343193 0.38602653 0.53853408 0.32315805 0.47451162 0.57388466 0.37073644 0.48848351 0.62887166 0.49832565 0.56553202 0.33406683 0.46850443 0.57678203 0.42139799 0.63192626 0.64186934 0.54414591 0.67192227 0.62271808 0.45963332 0.60596997 0.62671495 0.29311363 0.54346554 0.57557400 0.55919222 0.53702866 0.54090145 0.45775176 0.52829485 0.63039170 0.46581769 0.58536384 0.82808629 0.44236334 0.58814018 0.78323825 0.54473434 0.55401226 0.75363106 0.45665985 0.63736315 0.75380550 0.27864674 0.68162870 0.80379903 0.48739207 0.63837287 0.41912774 0.32363749 0.66608564 0.40386449 0.47529622 0.52026388 0.29071838 0.38289823 0.55380447 0.36558799 0.27076100 0.52008968 0.41804994 0.55311661 0.53961571 0.29911550 0.55685002 0.59860332 0.43582798 0.64705657 0.61922104 0.35833367 0.64543200 0.62161106 0.27113582 0.26835124 0.60649279 0.22215113 0.35385384 position of ions in cartesian coordinates (Angst): 6.72427680 10.50461020 5.11005780 8.28429060 7.90136180 4.37869215 4.37751300 9.07942680 3.62935545 19.15829820 12.84180180 7.07814195 16.43833140 11.74643760 7.32438765 17.58424860 15.55178380 7.07663310 8.34395760 9.76657080 4.48534620 5.32497150 10.67327000 3.89574660 11.08063260 10.75753920 5.61705600 13.65726930 9.41985800 5.54482530 11.50299390 8.39257780 7.50677385 18.04494810 11.57473920 6.39261945 19.01708820 14.55243340 6.40162995 18.80852640 8.47459020 6.30624060 16.86236370 6.45300220 5.25142800 16.71204630 7.36830240 8.18225685 8.71877460 10.42339520 3.01503000 9.53496240 10.17498660 5.54908140 6.05921850 11.19551740 2.48280885 4.26263910 11.89421800 4.30101315 17.79574710 11.71270020 4.75849005 18.50183730 10.02800480 6.71807010 18.88443600 14.32624540 4.74756810 20.43914160 15.37843380 6.63963735 12.07277340 9.46946380 6.26437335 10.64141190 9.16567100 8.77533870 13.98565770 11.12079880 5.39930610 17.44631160 7.43903540 6.57856560 17.77378830 7.74655060 9.47630850 17.90951040 5.19906880 4.68872835 6.37682340 9.93196840 5.98726320 6.96094200 11.52122880 5.47282095 7.95496950 10.82855200 2.55461805 8.12936880 7.44044660 5.36563185 9.23548410 7.51921020 3.97771410 7.48090710 7.55917960 3.70852440 3.58191660 9.20403380 2.87854905 3.91169610 8.72539060 4.56264225 5.04964170 8.28318300 3.27567015 5.50303770 11.65343900 1.83365565 3.41171790 11.64747240 4.69238205 11.56780380 11.14469220 4.27442370 11.05540170 11.92196500 6.54007425 14.47158120 8.46032500 6.39352035 13.81704180 9.03518100 4.11064020 10.57105770 7.41783740 6.89159160 12.70295790 7.72053060 8.07801120 9.69474150 9.49023240 8.60826990 11.12209320 9.76967020 9.43307490 14.94976950 11.31064040 5.01100245 14.05513290 11.53564060 6.32096985 18.95778780 12.83738680 8.16218865 20.15766810 12.45436160 6.89449980 18.17909910 12.53429900 4.39670445 16.30396620 11.51148000 8.38788330 16.11085980 10.81802900 6.86627640 15.84884550 12.60783400 6.98726535 17.56091520 16.56172580 6.63545010 17.64420540 15.66476500 8.17101510 16.62036780 15.07262120 6.84989775 19.12089450 15.07611000 4.17970110 20.44886100 16.07598060 7.31088105 19.15118610 8.38255480 4.85456235 19.98256920 8.07728980 7.12944330 15.60791640 5.81436760 5.74347345 16.61413410 7.31175980 4.06141500 15.60269040 8.36099880 8.29674915 16.18847130 5.98231000 8.35275030 17.95809960 8.71655960 9.70584855 18.57663120 7.16667340 9.68148000 18.64833180 5.42271640 4.02526860 18.19478370 4.44302260 5.30780760 -------------------------------------------------------------------------------------------------------- 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 563062. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8030. 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 2425 Maximum index for augmentation-charges 1421 (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) : 0.1453624E+04 (-0.4427674E+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 = 15582.70357771 -Hartree energ DENC = -21093.51787795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81523272 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01454775 eigenvalues EBANDS = -1106.24185866 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.62357376 eV energy without entropy = 1453.60902601 energy(sigma->0) = 1453.61872451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222252E+04 (-0.1147159E+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 = 15582.70357771 -Hartree energ DENC = -21093.51787795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81523272 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03197279 eigenvalues EBANDS = -2328.51155436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.37130310 eV energy without entropy = 231.33933030 energy(sigma->0) = 231.36064550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5937373E+03 (-0.5896675E+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 = 15582.70357771 -Hartree energ DENC = -21093.51787795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81523272 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02138933 eigenvalues EBANDS = -2922.23826101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.36598701 eV energy without entropy = -362.38737635 energy(sigma->0) = -362.37311679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7011383E+02 (-0.6983510E+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 = 15582.70357771 -Hartree energ DENC = -21093.51787795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81523272 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02731920 eigenvalues EBANDS = -2992.35801950 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.47981563 eV energy without entropy = -432.50713483 energy(sigma->0) = -432.48892203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1565485E+01 (-0.1562306E+01) number of electron 183.9999952 magnetization augmentation part 8.2808599 magnetization Broyden mixing: rms(total) = 0.42797E+01 rms(broyden)= 0.42773E+01 rms(prec ) = 0.44395E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21093.51787795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.81523272 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02742491 eigenvalues EBANDS = -2993.92361029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.04530071 eV energy without entropy = -434.07272563 energy(sigma->0) = -434.05444235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4592802E+02 (-0.1490580E+02) number of electron 183.9999965 magnetization augmentation part 6.3750176 magnetization Broyden mixing: rms(total) = 0.20883E+01 rms(broyden)= 0.20875E+01 rms(prec ) = 0.21263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 1.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21521.86893510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.02969647 PAW double counting = 10171.38677483 -10025.90798251 entropy T*S EENTRO = 0.03337894 eigenvalues EBANDS = -2539.73549644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.11728051 eV energy without entropy = -388.15065945 energy(sigma->0) = -388.12840682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3459658E+01 (-0.1293506E+01) number of electron 183.9999967 magnetization augmentation part 6.0917020 magnetization Broyden mixing: rms(total) = 0.10424E+01 rms(broyden)= 0.10421E+01 rms(prec ) = 0.10673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2912 1.2912 1.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21664.47187391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.14008107 PAW double counting = 15126.19710596 -14981.43617055 entropy T*S EENTRO = 0.01530045 eigenvalues EBANDS = -2401.04734855 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.65762222 eV energy without entropy = -384.67292267 energy(sigma->0) = -384.66272237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1468732E+01 (-0.1874069E+00) number of electron 183.9999966 magnetization augmentation part 6.1856215 magnetization Broyden mixing: rms(total) = 0.42194E+00 rms(broyden)= 0.42191E+00 rms(prec ) = 0.44064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 2.3048 1.0803 1.0803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21739.78123489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.14694600 PAW double counting = 17409.69949094 -17265.15960838 entropy T*S EENTRO = 0.03435440 eigenvalues EBANDS = -2328.07412136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18889000 eV energy without entropy = -383.22324439 energy(sigma->0) = -383.20034146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5553480E+00 (-0.6371245E-01) number of electron 183.9999966 magnetization augmentation part 6.1572824 magnetization Broyden mixing: rms(total) = 0.10361E+00 rms(broyden)= 0.10346E+00 rms(prec ) = 0.12463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 2.3103 1.0510 1.0028 1.0028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21826.04817067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35702089 PAW double counting = 19133.35148467 -18989.12515042 entropy T*S EENTRO = 0.04331651 eigenvalues EBANDS = -2245.15732630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63354200 eV energy without entropy = -382.67685851 energy(sigma->0) = -382.64798084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.4197792E-01 (-0.3370366E-01) number of electron 183.9999966 magnetization augmentation part 6.1455410 magnetization Broyden mixing: rms(total) = 0.10863E+00 rms(broyden)= 0.10840E+00 rms(prec ) = 0.12675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2409 2.2479 1.4181 1.0523 1.0523 0.4338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21843.77655379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.78463932 PAW double counting = 19172.24000201 -19027.97894836 entropy T*S EENTRO = 0.04483801 eigenvalues EBANDS = -2227.85082457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59156408 eV energy without entropy = -382.63640209 energy(sigma->0) = -382.60651009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3526407E-01 (-0.2255401E-01) number of electron 183.9999967 magnetization augmentation part 6.1458612 magnetization Broyden mixing: rms(total) = 0.72636E-01 rms(broyden)= 0.72347E-01 rms(prec ) = 0.88980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2354 2.1585 1.8089 1.1217 1.1217 0.8616 0.3399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21856.90110792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98559665 PAW double counting = 19159.65564622 -19015.34494721 entropy T*S EENTRO = 0.05348695 eigenvalues EBANDS = -2214.95025803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.55630002 eV energy without entropy = -382.60978697 energy(sigma->0) = -382.57412900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2957868E-01 (-0.3641824E-02) number of electron 183.9999967 magnetization augmentation part 6.1453026 magnetization Broyden mixing: rms(total) = 0.36110E-01 rms(broyden)= 0.35984E-01 rms(prec ) = 0.51485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3012 2.3699 2.3699 1.1345 1.1345 0.8864 0.8864 0.3270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21874.05314338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27341224 PAW double counting = 19167.89497353 -19023.53327005 entropy T*S EENTRO = 0.05040206 eigenvalues EBANDS = -2198.10437906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.52672134 eV energy without entropy = -382.57712340 energy(sigma->0) = -382.54352203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1389572E-01 (-0.1880736E-02) number of electron 183.9999967 magnetization augmentation part 6.1437909 magnetization Broyden mixing: rms(total) = 0.23607E-01 rms(broyden)= 0.23593E-01 rms(prec ) = 0.34673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3182 2.6421 2.6421 1.1121 1.1121 0.9310 0.8900 0.8900 0.3265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21894.26655653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59520889 PAW double counting = 19164.13843121 -19019.73781565 entropy T*S EENTRO = 0.05151607 eigenvalues EBANDS = -2178.23889293 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51282562 eV energy without entropy = -382.56434169 energy(sigma->0) = -382.52999764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2212183E-03 (-0.9984147E-03) number of electron 183.9999967 magnetization augmentation part 6.1406280 magnetization Broyden mixing: rms(total) = 0.19641E-01 rms(broyden)= 0.19628E-01 rms(prec ) = 0.27806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3519 3.1528 2.5557 1.1917 1.1917 1.0527 1.0527 0.9329 0.7115 0.3254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21906.76446040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75062022 PAW double counting = 19143.88582193 -18999.46637569 entropy T*S EENTRO = 0.05065714 eigenvalues EBANDS = -2165.91415090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51260440 eV energy without entropy = -382.56326154 energy(sigma->0) = -382.52949011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7298616E-02 (-0.6448301E-03) number of electron 183.9999967 magnetization augmentation part 6.1395339 magnetization Broyden mixing: rms(total) = 0.13411E-01 rms(broyden)= 0.13385E-01 rms(prec ) = 0.18679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 3.3932 2.5508 1.3642 1.3642 0.9214 0.9214 1.0745 1.0601 0.6038 0.3253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21918.10167037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.85706559 PAW double counting = 19123.16353460 -18978.73284747 entropy T*S EENTRO = 0.05196458 eigenvalues EBANDS = -2154.70323326 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.51990302 eV energy without entropy = -382.57186760 energy(sigma->0) = -382.53722454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9515004E-02 (-0.2694285E-03) number of electron 183.9999967 magnetization augmentation part 6.1390729 magnetization Broyden mixing: rms(total) = 0.96713E-02 rms(broyden)= 0.96649E-02 rms(prec ) = 0.13409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 4.0617 2.4920 2.0937 1.0058 1.0058 1.1094 1.1094 0.9690 0.8209 0.3253 0.6315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21925.21246917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90582390 PAW double counting = 19112.26516120 -18967.83442399 entropy T*S EENTRO = 0.05187892 eigenvalues EBANDS = -2147.65067219 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.52941802 eV energy without entropy = -382.58129694 energy(sigma->0) = -382.54671099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8081233E-02 (-0.1921973E-03) number of electron 183.9999967 magnetization augmentation part 6.1390602 magnetization Broyden mixing: rms(total) = 0.56334E-02 rms(broyden)= 0.56278E-02 rms(prec ) = 0.81529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 4.9217 2.4234 2.4234 1.1836 1.1836 0.9284 0.9284 1.0407 1.0407 0.8997 0.3253 0.6513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21931.62465440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94435155 PAW double counting = 19108.60927207 -18964.17552082 entropy T*S EENTRO = 0.05154964 eigenvalues EBANDS = -2141.28778060 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.53749926 eV energy without entropy = -382.58904889 energy(sigma->0) = -382.55468247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8488284E-02 (-0.8993027E-04) number of electron 183.9999967 magnetization augmentation part 6.1394323 magnetization Broyden mixing: rms(total) = 0.50945E-02 rms(broyden)= 0.50897E-02 rms(prec ) = 0.64343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 5.4973 2.5045 2.5045 1.0128 1.0128 1.1691 1.1691 1.1597 0.9277 0.9277 0.3253 0.6558 0.6377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21935.78679689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95874073 PAW double counting = 19108.53952127 -18964.10285659 entropy T*S EENTRO = 0.05163913 eigenvalues EBANDS = -2137.15151850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.54598754 eV energy without entropy = -382.59762667 energy(sigma->0) = -382.56320058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.4834044E-02 (-0.3962358E-04) number of electron 183.9999967 magnetization augmentation part 6.1393670 magnetization Broyden mixing: rms(total) = 0.37372E-02 rms(broyden)= 0.37300E-02 rms(prec ) = 0.47212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 5.8744 2.7016 2.4615 1.3140 1.3140 1.0182 1.0182 1.1340 1.0435 1.0435 0.3253 0.6737 0.6737 0.5451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21937.21416178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95838570 PAW double counting = 19109.89430824 -18965.45717113 entropy T*S EENTRO = 0.05178871 eigenvalues EBANDS = -2135.72925463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.55082158 eV energy without entropy = -382.60261029 energy(sigma->0) = -382.56808449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5532090E-02 (-0.2811324E-04) number of electron 183.9999967 magnetization augmentation part 6.1389851 magnetization Broyden mixing: rms(total) = 0.27824E-02 rms(broyden)= 0.27815E-02 rms(prec ) = 0.34979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6144 6.8108 3.3143 2.4143 2.0869 1.2180 1.2180 0.9997 0.9997 0.9872 0.9872 0.3253 0.8312 0.7337 0.7337 0.5559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21938.23947723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95521151 PAW double counting = 19114.61661015 -18970.17981167 entropy T*S EENTRO = 0.05178180 eigenvalues EBANDS = -2134.70595155 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.55635367 eV energy without entropy = -382.60813547 energy(sigma->0) = -382.57361427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5098675E-02 (-0.2969266E-04) number of electron 183.9999967 magnetization augmentation part 6.1388903 magnetization Broyden mixing: rms(total) = 0.14252E-02 rms(broyden)= 0.14204E-02 rms(prec ) = 0.18326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6194 7.2033 3.4626 2.2635 2.2635 1.0287 1.0287 1.2330 1.2330 0.9807 0.9807 0.9780 0.9780 0.3253 0.6904 0.6904 0.5702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21939.14749651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94836381 PAW double counting = 19119.78857256 -18975.35146089 entropy T*S EENTRO = 0.05168020 eigenvalues EBANDS = -2133.79639484 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56145235 eV energy without entropy = -382.61313255 energy(sigma->0) = -382.57867908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1670712E-02 (-0.6789420E-05) number of electron 183.9999967 magnetization augmentation part 6.1390013 magnetization Broyden mixing: rms(total) = 0.84102E-03 rms(broyden)= 0.84048E-03 rms(prec ) = 0.11949E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6775 7.6375 3.9889 2.3906 2.3906 1.5163 1.0083 1.0083 1.2897 1.0983 1.0983 0.9504 0.9504 0.3253 0.7746 0.7746 0.7493 0.5668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21939.32487544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94510396 PAW double counting = 19119.14083279 -18974.70334237 entropy T*S EENTRO = 0.05171776 eigenvalues EBANDS = -2133.61784307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56312306 eV energy without entropy = -382.61484082 energy(sigma->0) = -382.58036231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1840131E-02 (-0.9087831E-05) number of electron 183.9999967 magnetization augmentation part 6.1389977 magnetization Broyden mixing: rms(total) = 0.66493E-03 rms(broyden)= 0.66448E-03 rms(prec ) = 0.83063E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7124 7.9485 4.4554 2.5503 2.5503 1.7988 1.0279 1.0279 1.2318 0.9602 0.9602 1.0676 1.0676 1.0619 0.3253 0.7499 0.7342 0.7342 0.5703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21939.45659301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94161568 PAW double counting = 19119.82553450 -18975.38816043 entropy T*S EENTRO = 0.05168622 eigenvalues EBANDS = -2133.48432946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56496319 eV energy without entropy = -382.61664941 energy(sigma->0) = -382.58219193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6296000E-03 (-0.2251076E-05) number of electron 183.9999967 magnetization augmentation part 6.1389670 magnetization Broyden mixing: rms(total) = 0.42305E-03 rms(broyden)= 0.42298E-03 rms(prec ) = 0.53588E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7527 8.2514 5.0417 2.6886 2.6886 1.9455 1.0317 1.0317 1.1847 1.1847 1.1372 1.1372 0.3253 0.9424 0.9424 0.8838 0.8838 0.7149 0.7149 0.5701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21939.50270197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94100242 PAW double counting = 19119.61507020 -18975.17779005 entropy T*S EENTRO = 0.05168917 eigenvalues EBANDS = -2133.43814587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56559279 eV energy without entropy = -382.61728196 energy(sigma->0) = -382.58282251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3544138E-03 (-0.1384318E-05) number of electron 183.9999967 magnetization augmentation part 6.1389172 magnetization Broyden mixing: rms(total) = 0.28376E-03 rms(broyden)= 0.28329E-03 rms(prec ) = 0.35563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7603 8.2976 5.3795 2.8923 2.5583 1.8744 1.3948 1.3948 1.0424 1.0424 1.1300 1.1300 1.0536 1.0536 0.3253 0.8987 0.8987 0.7697 0.7502 0.7502 0.5691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21939.52678055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94059388 PAW double counting = 19119.13577784 -18974.69858977 entropy T*S EENTRO = 0.05169769 eigenvalues EBANDS = -2133.41392961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56594721 eV energy without entropy = -382.61764490 energy(sigma->0) = -382.58317977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1486657E-03 (-0.4481696E-06) number of electron 183.9999967 magnetization augmentation part 6.1389166 magnetization Broyden mixing: rms(total) = 0.19067E-03 rms(broyden)= 0.19061E-03 rms(prec ) = 0.23946E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8021 8.4797 5.6267 3.1386 2.6461 2.1456 2.1456 1.1655 1.1655 1.0372 1.0372 0.3253 1.1236 1.1236 1.1135 0.9526 0.9526 0.8042 0.8042 0.7435 0.7435 0.5692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21939.55149088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94069014 PAW double counting = 19118.97677158 -18974.53958981 entropy T*S EENTRO = 0.05169637 eigenvalues EBANDS = -2133.38945658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56609587 eV energy without entropy = -382.61779224 energy(sigma->0) = -382.58332799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1100482E-03 (-0.4630626E-06) number of electron 183.9999967 magnetization augmentation part 6.1389434 magnetization Broyden mixing: rms(total) = 0.13670E-03 rms(broyden)= 0.13659E-03 rms(prec ) = 0.16078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8258 8.5374 6.0562 3.5837 2.5211 2.5211 2.0024 1.2602 1.2602 1.0235 1.0235 1.2123 1.2123 0.3253 0.9984 0.9984 0.9558 0.9558 0.8789 0.7898 0.7408 0.7408 0.5692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21939.57475901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94064204 PAW double counting = 19118.66702532 -18974.22981541 entropy T*S EENTRO = 0.05169585 eigenvalues EBANDS = -2133.36627802 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56620592 eV energy without entropy = -382.61790177 energy(sigma->0) = -382.58343787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3351357E-04 (-0.1735830E-06) number of electron 183.9999967 magnetization augmentation part 6.1389404 magnetization Broyden mixing: rms(total) = 0.82019E-04 rms(broyden)= 0.82002E-04 rms(prec ) = 0.99397E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8431 8.6051 6.2686 3.9151 2.5405 2.5405 2.0649 1.4426 1.4426 1.0311 1.0311 1.1990 1.1990 1.1431 1.1431 0.3253 0.9470 0.9470 0.9253 0.8154 0.8154 0.7402 0.7402 0.5692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21939.58375162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94080641 PAW double counting = 19118.73127478 -18974.29410563 entropy T*S EENTRO = 0.05169535 eigenvalues EBANDS = -2133.35744203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56623943 eV energy without entropy = -382.61793478 energy(sigma->0) = -382.58347122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2187083E-04 (-0.1366549E-06) number of electron 183.9999967 magnetization augmentation part 6.1389242 magnetization Broyden mixing: rms(total) = 0.87735E-04 rms(broyden)= 0.87670E-04 rms(prec ) = 0.96937E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8463 8.7242 6.5593 4.1365 2.6101 2.6101 1.8848 1.8848 1.2136 1.2136 1.0224 1.0224 1.2256 1.1737 1.1737 0.3253 0.9557 0.9557 0.9409 0.9409 0.8439 0.8439 0.7407 0.7407 0.5692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21939.59039183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94084682 PAW double counting = 19118.81159963 -18974.37443460 entropy T*S EENTRO = 0.05169344 eigenvalues EBANDS = -2133.35085807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56626130 eV energy without entropy = -382.61795474 energy(sigma->0) = -382.58349245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7934137E-05 (-0.4598195E-07) number of electron 183.9999967 magnetization augmentation part 6.1389242 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15582.70357771 -Hartree energ DENC = -21939.59227879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94077091 PAW double counting = 19118.82463711 -18974.38744431 entropy T*S EENTRO = 0.05169577 eigenvalues EBANDS = -2133.34893324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56626924 eV energy without entropy = -382.61796501 energy(sigma->0) = -382.58350116 -------------------------------------------------------------------------------------------------------- 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 -57.5074 2 -57.3453 3 -57.9190 4 -57.6471 5 -57.4234 6 -58.0769 7 -92.9597 8 -93.4597 9 -92.9124 10 -92.6905 11 -92.7086 12 -93.2363 13 -93.6367 14 -93.1638 15 -92.8196 16 -92.7820 17 -79.2755 18 -79.5706 19 -80.3712 20 -80.1857 21 -79.8086 22 -79.9434 23 -80.5771 24 -80.3164 25 -71.9196 26 -72.2649 27 -72.0414 28 -71.9618 29 -72.1756 30 -72.3307 31 -41.6319 32 -41.5335 33 -43.3352 34 -41.1450 35 -41.0981 36 -41.2044 37 -41.7177 38 -41.7540 39 -41.6849 40 -44.7031 41 -44.6411 42 -39.6051 43 -39.7194 44 -39.7381 45 -39.6146 46 -39.6980 47 -39.8089 48 -42.9846 49 -43.0113 50 -42.3426 51 -42.7806 52 -41.8954 53 -41.9153 54 -43.8390 55 -41.4372 56 -41.6241 57 -41.5119 58 -41.8589 59 -41.8824 60 -41.8227 61 -44.8982 62 -44.7747 63 -39.9559 64 -39.8767 65 -39.8369 66 -39.8300 67 -39.7132 68 -39.8121 69 -42.9718 70 -42.9932 71 -43.0350 72 -43.0533 E-fermi : -5.2017 XC(G=0): -1.0160 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1410 2.00000 2 -24.9482 2.00000 3 -24.5854 2.00000 4 -24.3928 2.00000 5 -24.3916 2.00000 6 -23.9598 2.00000 7 -23.8640 2.00000 8 -23.4249 2.00000 9 -20.5878 2.00000 10 -20.5357 2.00000 11 -20.3683 2.00000 12 -20.3594 2.00000 13 -19.5786 2.00000 14 -19.4572 2.00000 15 -17.4726 2.00000 16 -17.1687 2.00000 17 -16.9596 2.00000 18 -16.6303 2.00000 19 -16.5323 2.00000 20 -16.2006 2.00000 21 -13.8101 2.00000 22 -13.5257 2.00000 23 -13.4703 2.00000 24 -13.1510 2.00000 25 -12.7817 2.00000 26 -12.7793 2.00000 27 -12.6364 2.00000 28 -12.4487 2.00000 29 -12.3514 2.00000 30 -12.0066 2.00000 31 -11.8054 2.00000 32 -11.4977 2.00000 33 -11.4559 2.00000 34 -11.4104 2.00000 35 -11.3867 2.00000 36 -10.7927 2.00000 37 -10.6409 2.00000 38 -10.4799 2.00000 39 -10.4003 2.00000 40 -10.1540 2.00000 41 -10.1222 2.00000 42 -9.9280 2.00000 43 -9.8644 2.00000 44 -9.8047 2.00000 45 -9.7303 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4689.32833 4874.89942 6018.46348 711.54774 -502.98818 1141.90310 Hartree 6654.57741 6985.36914 8299.64805 632.59943 -426.94149 1110.32452 E(xc) -724.30772 -724.87814 -724.71855 0.15153 -0.34413 -0.06980 Local -13332.02538-13848.17446-16291.38667 -1341.45125 909.11714 -2255.54595 n-local -66.56028 -60.42345 -62.31728 -0.96688 0.19931 -2.00216 augment 10.81479 9.96887 9.92998 -0.29552 1.38672 -0.03798 Kinetic 2751.77859 2742.68974 2727.62766 1.65731 20.93170 8.30073 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.6315221 -7.7861381 -9.9905801 3.2423599 1.3610719 2.8724511 in kB -0.6464825 -1.3860860 -1.7785201 0.5772040 0.2422976 0.5113529 external PRESSURE = -1.2703629 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-.630E+02 0.481E+02 -.575E+01 0.423E+01 -.156E+01 -.462E-04 0.425E-04 -.436E-04 -.719E+02 0.125E+02 0.655E+02 0.771E+02 -.110E+02 -.702E+02 -.514E+01 -.155E+01 0.477E+01 0.841E-04 0.624E-04 -.433E-04 -.366E+02 0.844E+02 -.325E+02 0.385E+02 -.898E+02 0.368E+02 -.193E+01 0.538E+01 -.431E+01 0.252E-04 -.364E-04 0.897E-04 ----------------------------------------------------------------------------------------------- 0.304E+02 -.491E+02 -.343E+02 -.334E-12 0.313E-12 -.334E-12 -.304E+02 0.491E+02 0.343E+02 0.796E-03 -.608E-03 0.881E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.72428 10.50461 5.11006 -0.007749 0.005955 -0.001096 8.28429 7.90136 4.37869 -0.000843 0.002649 0.006583 4.37751 9.07943 3.62936 0.002078 0.001800 -0.008251 19.15830 12.84180 7.07814 0.396211 0.108600 0.048033 16.43833 11.74644 7.32439 0.198137 -0.475822 -0.397210 17.58425 15.55178 7.07663 -0.007584 0.001812 0.003545 8.34396 9.76657 4.48535 -0.055905 -0.030035 -0.057154 5.32497 10.67327 3.89575 -0.010796 0.019137 0.002736 11.08063 10.75754 5.61706 -0.213489 -0.168393 -0.038384 13.65727 9.41986 5.54483 -0.056741 -0.066108 -0.127066 11.50299 8.39258 7.50677 0.001753 -0.079881 -0.084795 18.04495 11.57474 6.39262 -0.834039 -0.154513 0.650494 19.01709 14.55243 6.40163 0.118260 0.147111 -0.001116 18.80853 8.47459 6.30624 0.101983 -0.179535 -0.069054 16.86236 6.45300 5.25143 -0.070535 -0.017095 -0.002732 16.71205 7.36830 8.18226 -0.051840 0.028064 -0.039620 8.71877 10.42340 3.01503 0.014030 -0.013685 -0.003735 9.53496 10.17499 5.54908 -0.084101 0.087427 0.063159 6.05922 11.19552 2.48281 0.002863 -0.006309 0.016344 4.26264 11.89422 4.30101 0.014320 0.003133 -0.006344 17.79575 11.71270 4.75849 -0.028379 -0.194360 0.316137 18.50184 10.02800 6.71807 0.213555 0.367677 -0.009395 18.88444 14.32625 4.74757 0.002006 -0.000848 -0.014328 20.43914 15.37843 6.63964 0.088928 0.151543 -0.043349 12.07277 9.46946 6.26437 0.223915 -0.019685 -0.406634 10.64141 9.16567 8.77534 -0.048648 -0.073047 0.085380 13.98566 11.12080 5.39931 1.822965 0.091405 -0.221777 17.44631 7.43904 6.57857 -0.010075 0.002079 0.092198 17.77379 7.74655 9.47631 -0.123073 -0.016961 -0.031254 17.90951 5.19907 4.68873 0.030219 -0.003782 -0.000438 6.37682 9.93197 5.98726 -0.002409 0.002452 0.000468 6.96094 11.52123 5.47282 -0.004084 -0.008888 -0.007385 7.95497 10.82855 2.55462 -0.018920 0.006819 -0.011410 8.12937 7.44045 5.36563 -0.005310 -0.003131 0.009470 9.23548 7.51921 3.97771 -0.000024 0.004170 -0.001754 7.48091 7.55918 3.70852 -0.000411 0.004328 -0.002171 3.58192 9.20403 2.87855 0.003902 -0.001284 0.002797 3.91170 8.72539 4.56264 -0.001916 0.004157 -0.002347 5.04964 8.28318 3.27567 -0.003245 -0.007324 -0.003019 5.50304 11.65344 1.83366 -0.017649 0.012476 -0.011554 3.41172 11.64747 4.69238 -0.016968 -0.017215 0.011158 11.56780 11.14469 4.27442 -0.133221 -0.020838 -0.097263 11.05540 11.92196 6.54007 0.017803 0.098004 0.058255 14.47158 8.46033 6.39352 -0.100994 0.353261 -0.237798 13.81704 9.03518 4.11064 -0.237608 -0.395905 -0.010593 10.57106 7.41784 6.89159 -0.124150 -0.168301 0.043281 12.70296 7.72053 8.07801 -0.008102 -0.019540 0.031664 9.69474 9.49023 8.60827 -0.118871 0.044110 0.007584 11.12209 9.76967 9.43307 0.046860 0.082978 0.097909 14.94977 11.31064 5.01100 -1.129990 -0.128058 -0.068622 14.05513 11.53564 6.32097 -0.201950 0.355271 0.512483 18.95779 12.83739 8.16219 0.174358 0.015004 -0.027887 20.15767 12.45436 6.89450 0.737899 0.195560 0.095284 18.17910 12.53430 4.39670 0.004885 0.244722 -0.133410 16.30397 11.51148 8.38788 0.490680 0.455573 0.116487 16.11086 10.81803 6.86628 -1.238994 -0.348135 -0.291542 15.84885 12.60783 6.98727 -0.166157 -0.133460 0.130877 17.56092 16.56173 6.63545 0.018361 -0.040044 0.005606 17.64421 15.66476 8.17102 0.014226 -0.008737 -0.015347 16.62037 15.07262 6.84990 -0.000869 -0.013839 -0.004905 19.12089 15.07611 4.17970 -0.005091 0.012960 -0.040801 20.44886 16.07598 7.31088 0.014888 0.057675 0.016817 19.15119 8.38255 4.85456 0.010876 -0.030741 -0.018086 19.98257 8.07729 7.12944 0.051887 -0.061836 0.017386 15.60792 5.81437 5.74347 0.014458 -0.006551 -0.000162 16.61413 7.31176 4.06142 0.002713 0.014373 -0.022665 15.60269 8.36100 8.29675 0.061413 -0.032362 0.032027 16.18847 5.98231 8.35275 0.019049 -0.011461 -0.000881 17.95810 8.71656 9.70585 0.029966 0.105683 0.040833 18.57663 7.16667 9.68148 0.204805 -0.114412 0.068650 18.64833 5.42272 4.02527 -0.012158 -0.017948 0.013563 18.19478 4.44302 5.30781 0.002638 0.002104 -0.023875 ----------------------------------------------------------------------------------- total drift: 0.001975 -0.022615 -0.019842 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.5662692383 eV energy without entropy= -382.6179650097 energy(sigma->0) = -382.58350116 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.504 0.017 2.193 3 0.672 1.504 0.017 2.192 4 0.676 1.524 0.014 2.215 5 0.673 1.521 0.018 2.213 6 0.671 1.504 0.017 2.192 7 0.667 0.962 0.336 1.964 8 0.672 0.958 0.317 1.948 9 0.681 0.962 0.266 1.910 10 0.684 0.985 0.233 1.902 11 0.681 0.993 0.243 1.917 12 0.667 0.979 0.351 1.997 13 0.673 0.965 0.323 1.961 14 0.674 0.972 0.280 1.926 15 0.679 0.982 0.237 1.898 16 0.680 0.981 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.214 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.245 2.946 0.011 4.202 22 1.233 2.984 0.004 4.222 23 1.242 2.953 0.010 4.205 24 1.245 2.947 0.011 4.203 25 0.975 2.201 0.006 3.182 26 0.963 2.241 0.014 3.219 27 0.989 2.185 0.016 3.191 28 0.975 2.195 0.006 3.176 29 0.961 2.247 0.014 3.223 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.154 44 0.149 0.001 0.000 0.149 45 0.151 0.001 0.000 0.152 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.153 0.003 0.000 0.156 51 0.165 0.004 0.000 0.169 52 0.159 0.002 0.000 0.161 53 0.162 0.002 0.000 0.164 54 0.150 0.006 0.000 0.156 55 0.161 0.002 0.000 0.163 56 0.166 0.002 0.000 0.168 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.163 0.004 0.000 0.167 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.16 55.85 3.07 92.07 total amount of memory used by VASP MPI-rank0 563062. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8030. 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): 670.462 User time (sec): 599.690 System time (sec): 70.771 Elapsed time (sec): 670.505 Maximum memory used (kb): 1292484. Average memory used (kb): N/A Minor page faults: 358870 Major page faults: 0 Voluntary context switches: 11838