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 00:32:36 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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.640 0.640 0.477- 53 1.10 52 1.10 12 1.85 13 1.86 5 0.546 0.584 0.484- 56 1.08 57 1.09 55 1.10 12 1.84 6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.275 0.489 0.294- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.454 0.472 0.368- 45 1.47 44 1.50 25 1.73 27 1.75 11 0.381 0.421 0.495- 47 1.49 46 1.49 26 1.72 25 1.75 12 0.601 0.577 0.430- 22 1.64 21 1.66 5 1.84 4 1.85 13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.287 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 9 1.65 7 1.65 19 0.199 0.560 0.160- 40 0.97 8 1.68 20 0.139 0.595 0.281- 41 0.97 8 1.67 21 0.597 0.585 0.320- 54 0.98 12 1.66 22 0.620 0.501 0.453- 14 1.64 12 1.64 23 0.633 0.716 0.322- 61 0.97 13 1.68 24 0.685 0.768 0.448- 62 0.97 13 1.67 25 0.401 0.475 0.412- 10 1.73 9 1.75 11 1.75 26 0.352 0.459 0.580- 48 1.01 49 1.02 11 1.72 27 0.472 0.555 0.368- 51 1.01 50 1.01 10 1.75 28 0.585 0.371 0.444- 14 1.73 15 1.75 16 1.76 29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72 30 0.600 0.259 0.318- 72 1.01 71 1.01 15 1.73 31 0.209 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.10 33 0.262 0.542 0.165- 17 0.98 34 0.268 0.373 0.352- 2 1.10 35 0.305 0.377 0.260- 2 1.10 36 0.246 0.379 0.242- 2 1.10 37 0.116 0.461 0.187- 3 1.10 38 0.127 0.437 0.299- 3 1.10 39 0.165 0.415 0.213- 3 1.10 40 0.180 0.583 0.117- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.49 43 0.365 0.597 0.431- 9 1.49 44 0.480 0.422 0.423- 10 1.50 45 0.458 0.456 0.273- 10 1.47 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.533- 11 1.49 48 0.320 0.475 0.569- 26 1.01 49 0.368 0.489 0.624- 26 1.02 50 0.499 0.568 0.331- 27 1.01 51 0.477 0.576 0.428- 27 1.01 52 0.635 0.641 0.550- 4 1.10 53 0.674 0.621 0.465- 4 1.10 54 0.610 0.627 0.298- 21 0.98 55 0.544 0.573 0.555- 5 1.10 56 0.528 0.544 0.453- 5 1.08 57 0.529 0.631 0.469- 5 1.09 58 0.589 0.828 0.448- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.641 0.753 0.284- 23 0.97 62 0.685 0.803 0.493- 24 0.97 63 0.642 0.419 0.329- 14 1.50 64 0.669 0.403 0.480- 14 1.49 65 0.523 0.290 0.388- 15 1.49 66 0.557 0.365 0.276- 15 1.49 67 0.523 0.417 0.557- 16 1.49 68 0.543 0.299 0.562- 16 1.49 69 0.602 0.435 0.652- 29 1.02 70 0.622 0.358 0.650- 29 1.02 71 0.625 0.271 0.274- 30 1.01 72 0.610 0.222 0.359- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.220937970 0.525812340 0.335515480 0.272908120 0.395632540 0.286656740 0.142697190 0.454580700 0.236770530 0.639703870 0.640251450 0.477062870 0.546477450 0.584491120 0.483573180 0.589335520 0.777115380 0.477025100 0.274885240 0.488816480 0.293709150 0.174260920 0.534284500 0.254483310 0.366348420 0.538009200 0.369645300 0.453761210 0.471605000 0.368139160 0.380567650 0.420998750 0.494594000 0.601283290 0.576693770 0.430122760 0.636962330 0.726645210 0.432311810 0.630045940 0.423450840 0.425771890 0.565323790 0.321932520 0.355345330 0.560022280 0.368056940 0.550109850 0.287451830 0.521894340 0.195907330 0.314832840 0.509193490 0.364607930 0.198761010 0.560212450 0.160256030 0.138901550 0.595344840 0.281430340 0.596976570 0.584598240 0.320353330 0.619523070 0.501286620 0.453390080 0.632624490 0.715843410 0.321798660 0.684523090 0.768077260 0.447969750 0.400587600 0.474886450 0.411811900 0.351503460 0.458720500 0.579748900 0.472068100 0.554766630 0.368408150 0.584735630 0.371397040 0.443758570 0.595280730 0.386757480 0.636887940 0.600213490 0.259272390 0.317735140 0.209327140 0.497184630 0.393977930 0.228786100 0.576645400 0.359673980 0.261934890 0.542024690 0.165120860 0.267746690 0.372651200 0.352483800 0.304617330 0.376589580 0.259907110 0.246128110 0.378537320 0.241968740 0.116184250 0.460777320 0.186704980 0.127158130 0.436832420 0.298963840 0.165101030 0.414778390 0.213149070 0.180229640 0.583229820 0.117001290 0.110506220 0.583047550 0.307521800 0.382674260 0.557997100 0.279947030 0.365217960 0.596805350 0.430756500 0.479525960 0.422047710 0.422578240 0.457671750 0.455551880 0.272802410 0.349264900 0.371805250 0.453877060 0.420170330 0.386699840 0.533294190 0.319993960 0.475173080 0.568590320 0.367535890 0.489061540 0.623506940 0.498815320 0.567637360 0.331117350 0.477119240 0.576065490 0.428321200 0.635104840 0.641498630 0.550022400 0.673554940 0.621383820 0.464712520 0.609687800 0.626681680 0.297948480 0.543850680 0.572830780 0.555188050 0.528256950 0.543671200 0.453076080 0.529337170 0.631322290 0.468557240 0.588558900 0.827560070 0.447630910 0.591371550 0.782644930 0.549969560 0.557250650 0.752997790 0.461856540 0.640616970 0.753281060 0.283884950 0.684870950 0.803081780 0.492583750 0.641616650 0.418558880 0.328905280 0.669277060 0.403285210 0.480479360 0.523455060 0.290228520 0.388169820 0.557018980 0.365021240 0.275869260 0.522993670 0.417466680 0.557105110 0.542858620 0.298593560 0.562087780 0.601868870 0.435446210 0.652275890 0.622409780 0.357668490 0.650463930 0.624790450 0.270560830 0.273758720 0.609713570 0.221748490 0.359097350 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) 0.22093797 0.52581234 0.33551548 0.27290812 0.39563254 0.28665674 0.14269719 0.45458070 0.23677053 0.63970387 0.64025145 0.47706287 0.54647745 0.58449112 0.48357318 0.58933552 0.77711538 0.47702510 0.27488524 0.48881648 0.29370915 0.17426092 0.53428450 0.25448331 0.36634842 0.53800920 0.36964530 0.45376121 0.47160500 0.36813916 0.38056765 0.42099875 0.49459400 0.60128329 0.57669377 0.43012276 0.63696233 0.72664521 0.43231181 0.63004594 0.42345084 0.42577189 0.56532379 0.32193252 0.35534533 0.56002228 0.36805694 0.55010985 0.28745183 0.52189434 0.19590733 0.31483284 0.50919349 0.36460793 0.19876101 0.56021245 0.16025603 0.13890155 0.59534484 0.28143034 0.59697657 0.58459824 0.32035333 0.61952307 0.50128662 0.45339008 0.63262449 0.71584341 0.32179866 0.68452309 0.76807726 0.44796975 0.40058760 0.47488645 0.41181190 0.35150346 0.45872050 0.57974890 0.47206810 0.55476663 0.36840815 0.58473563 0.37139704 0.44375857 0.59528073 0.38675748 0.63688794 0.60021349 0.25927239 0.31773514 0.20932714 0.49718463 0.39397793 0.22878610 0.57664540 0.35967398 0.26193489 0.54202469 0.16512086 0.26774669 0.37265120 0.35248380 0.30461733 0.37658958 0.25990711 0.24612811 0.37853732 0.24196874 0.11618425 0.46077732 0.18670498 0.12715813 0.43683242 0.29896384 0.16510103 0.41477839 0.21314907 0.18022964 0.58322982 0.11700129 0.11050622 0.58304755 0.30752180 0.38267426 0.55799710 0.27994703 0.36521796 0.59680535 0.43075650 0.47952596 0.42204771 0.42257824 0.45767175 0.45555188 0.27280241 0.34926490 0.37180525 0.45387706 0.42017033 0.38669984 0.53329419 0.31999396 0.47517308 0.56859032 0.36753589 0.48906154 0.62350694 0.49881532 0.56763736 0.33111735 0.47711924 0.57606549 0.42832120 0.63510484 0.64149863 0.55002240 0.67355494 0.62138382 0.46471252 0.60968780 0.62668168 0.29794848 0.54385068 0.57283078 0.55518805 0.52825695 0.54367120 0.45307608 0.52933717 0.63132229 0.46855724 0.58855890 0.82756007 0.44763091 0.59137155 0.78264493 0.54996956 0.55725065 0.75299779 0.46185654 0.64061697 0.75328106 0.28388495 0.68487095 0.80308178 0.49258375 0.64161665 0.41855888 0.32890528 0.66927706 0.40328521 0.48047936 0.52345506 0.29022852 0.38816982 0.55701898 0.36502124 0.27586926 0.52299367 0.41746668 0.55710511 0.54285862 0.29859356 0.56208778 0.60186887 0.43544621 0.65227589 0.62240978 0.35766849 0.65046393 0.62479045 0.27056083 0.27375872 0.60971357 0.22174849 0.35909735 position of ions in cartesian coordinates (Angst): 6.62813910 10.51624680 5.03273220 8.18724360 7.91265080 4.29985110 4.28091570 9.09161400 3.55155795 19.19111610 12.80502900 7.15594305 16.39432350 11.68982240 7.25359770 17.68006560 15.54230760 7.15537650 8.24655720 9.77632960 4.40563725 5.22782760 10.68569000 3.81724965 10.99045260 10.76018400 5.54467950 13.61283630 9.43210000 5.52208740 11.41702950 8.41997500 7.41891000 18.03849870 11.53387540 6.45184140 19.10886990 14.53290420 6.48467715 18.90137820 8.46901680 6.38657835 16.95971370 6.43865040 5.33017995 16.80066840 7.36113880 8.25164775 8.62355490 10.43788680 2.93860995 9.44498520 10.18386980 5.46911895 5.96283030 11.20424900 2.40384045 4.16704650 11.90689680 4.22145510 17.90929710 11.69196480 4.80529995 18.58569210 10.02573240 6.80085120 18.97873470 14.31686820 4.82697990 20.53569270 15.36154520 6.71954625 12.01762800 9.49772900 6.17717850 10.54510380 9.17441000 8.69623350 14.16204300 11.09533260 5.52612225 17.54206890 7.42794080 6.65637855 17.85842190 7.73514960 9.55331910 18.00640470 5.18544780 4.76602710 6.27981420 9.94369260 5.90966895 6.86358300 11.53290800 5.39510970 7.85804670 10.84049380 2.47681290 8.03240070 7.45302400 5.28725700 9.13851990 7.53179160 3.89860665 7.38384330 7.57074640 3.62953110 3.48552750 9.21554640 2.80057470 3.81474390 8.73664840 4.48445760 4.95303090 8.29556780 3.19723605 5.40688920 11.66459640 1.75501935 3.31518660 11.66095100 4.61282700 11.48022780 11.15994200 4.19920545 10.95653880 11.93610700 6.46134750 14.38577880 8.44095420 6.33867360 13.73015250 9.11103760 4.09203615 10.47794700 7.43610500 6.80815590 12.60510990 7.73399680 7.99941285 9.59981880 9.50346160 8.52885480 11.02607670 9.78123080 9.35260410 14.96445960 11.35274720 4.96676025 14.31357720 11.52130980 6.42481800 19.05314520 12.82997260 8.25033600 20.20664820 12.42767640 6.97068780 18.29063400 12.53363360 4.46922720 16.31552040 11.45661560 8.32782075 15.84770850 10.87342400 6.79614120 15.88011510 12.62644580 7.02835860 17.65676700 16.55120140 6.71446365 17.74114650 15.65289860 8.24954340 16.71751950 15.05995580 6.92784810 19.21850910 15.06562120 4.25827425 20.54612850 16.06163560 7.38875625 19.24849950 8.37117760 4.93357920 20.07831180 8.06570420 7.20719040 15.70365180 5.80457040 5.82254730 16.71056940 7.30042480 4.13803890 15.68981010 8.34933360 8.35657665 16.28575860 5.97187120 8.43131670 18.05606610 8.70892420 9.78413835 18.67229340 7.15336980 9.75695895 18.74371350 5.41121660 4.10638080 18.29140710 4.43496980 5.38646025 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2385 Maximum index for augmentation-charges 1432 (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) : 0.1453945E+04 (-0.4426531E+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 = 15349.87130236 -Hartree energ DENC = -20861.20020703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.75004384 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04180245 eigenvalues EBANDS = -1105.28427196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.94501695 eV energy without entropy = 1453.98681940 energy(sigma->0) = 1453.95895110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223223E+04 (-0.1147877E+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 = 15349.87130236 -Hartree energ DENC = -20861.20020703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.75004384 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06275920 eigenvalues EBANDS = -2328.61188267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.72196789 eV energy without entropy = 230.65920869 energy(sigma->0) = 230.70104815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5911293E+03 (-0.5877061E+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 = 15349.87130236 -Hartree energ DENC = -20861.20020703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.75004384 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03275460 eigenvalues EBANDS = -2919.71118541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.40733945 eV energy without entropy = -360.44009405 energy(sigma->0) = -360.41825765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7240392E+02 (-0.7211454E+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 = 15349.87130236 -Hartree energ DENC = -20861.20020703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.75004384 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03712865 eigenvalues EBANDS = -2992.11947967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.81125965 eV energy without entropy = -432.84838831 energy(sigma->0) = -432.82363587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1640656E+01 (-0.1637851E+01) number of electron 183.9999981 magnetization augmentation part 8.2855558 magnetization Broyden mixing: rms(total) = 0.42740E+01 rms(broyden)= 0.42716E+01 rms(prec ) = 0.44336E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -20861.20020703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.75004384 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03755287 eigenvalues EBANDS = -2993.76055944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.45191521 eV energy without entropy = -434.48946808 energy(sigma->0) = -434.46443284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4593389E+02 (-0.1474373E+02) number of electron 183.9999987 magnetization augmentation part 6.3937471 magnetization Broyden mixing: rms(total) = 0.20887E+01 rms(broyden)= 0.20879E+01 rms(prec ) = 0.21270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21289.71478412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.97605408 PAW double counting = 10156.71296913 -10011.23392056 entropy T*S EENTRO = 0.04785153 eigenvalues EBANDS = -2539.41920623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.51802821 eV energy without entropy = -388.56587974 energy(sigma->0) = -388.53397872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3473872E+01 (-0.1337500E+01) number of electron 183.9999988 magnetization augmentation part 6.1035711 magnetization Broyden mixing: rms(total) = 0.10431E+01 rms(broyden)= 0.10428E+01 rms(prec ) = 0.10684E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2887 1.2887 1.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21433.75549912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.17001684 PAW double counting = 15116.12600716 -14971.38608427 entropy T*S EENTRO = 0.03632563 eigenvalues EBANDS = -2399.34793010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.04415591 eV energy without entropy = -385.08048154 energy(sigma->0) = -385.05626445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1429259E+01 (-0.2732443E+00) number of electron 183.9999987 magnetization augmentation part 6.1988091 magnetization Broyden mixing: rms(total) = 0.43602E+00 rms(broyden)= 0.43595E+00 rms(prec ) = 0.45488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.2507 1.0726 1.0726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21508.25231175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.13115471 PAW double counting = 17370.08026241 -17225.55985881 entropy T*S EENTRO = 0.03127323 eigenvalues EBANDS = -2327.15842475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61489700 eV energy without entropy = -383.64617024 energy(sigma->0) = -383.62532141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5438736E+00 (-0.1195836E+00) number of electron 183.9999987 magnetization augmentation part 6.1717158 magnetization Broyden mixing: rms(total) = 0.12299E+00 rms(broyden)= 0.12288E+00 rms(prec ) = 0.14185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.2842 1.1380 0.9583 0.9583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21590.14686448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20982911 PAW double counting = 19046.72113345 -18902.50755547 entropy T*S EENTRO = 0.01744374 eigenvalues EBANDS = -2248.47801769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07102337 eV energy without entropy = -383.08846711 energy(sigma->0) = -383.07683795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8922116E-01 (-0.1542700E-01) number of electron 183.9999987 magnetization augmentation part 6.1619226 magnetization Broyden mixing: rms(total) = 0.86447E-01 rms(broyden)= 0.86397E-01 rms(prec ) = 0.10391E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 2.2313 1.3456 1.0402 1.0402 0.8121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21610.00676535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73620123 PAW double counting = 19132.73151601 -18988.49090128 entropy T*S EENTRO = 0.04726798 eigenvalues EBANDS = -2229.11212876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98180221 eV energy without entropy = -383.02907020 energy(sigma->0) = -382.99755821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1742291E-01 (-0.2212905E-01) number of electron 183.9999988 magnetization augmentation part 6.1611516 magnetization Broyden mixing: rms(total) = 0.69351E-01 rms(broyden)= 0.69252E-01 rms(prec ) = 0.83840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 2.2699 1.3696 0.9629 0.9629 0.7851 0.7851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21625.67713723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99821115 PAW double counting = 19129.01157686 -18984.71504278 entropy T*S EENTRO = 0.04064745 eigenvalues EBANDS = -2213.73564270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96437930 eV energy without entropy = -383.00502675 energy(sigma->0) = -382.97792845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2403629E-01 (-0.2441035E-02) number of electron 183.9999987 magnetization augmentation part 6.1585759 magnetization Broyden mixing: rms(total) = 0.59925E-01 rms(broyden)= 0.59896E-01 rms(prec ) = 0.74181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 2.2338 1.4476 0.9927 0.9927 0.7812 0.8597 0.8597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21633.88132182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18016087 PAW double counting = 19148.29982427 -19003.99203789 entropy T*S EENTRO = 0.05060690 eigenvalues EBANDS = -2205.71058330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94034301 eV energy without entropy = -382.99094991 energy(sigma->0) = -382.95721198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2505773E-04 (-0.4153597E-02) number of electron 183.9999987 magnetization augmentation part 6.1547464 magnetization Broyden mixing: rms(total) = 0.96317E-01 rms(broyden)= 0.96050E-01 rms(prec ) = 0.11082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2020 2.2712 2.2712 1.1493 1.1493 0.8767 0.8043 0.5468 0.5468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21641.71860617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29682875 PAW double counting = 19135.83951607 -18991.51182083 entropy T*S EENTRO = 0.05491880 eigenvalues EBANDS = -2198.01416254 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94031796 eV energy without entropy = -382.99523675 energy(sigma->0) = -382.95862422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2112113E-01 (-0.1959389E-01) number of electron 183.9999988 magnetization augmentation part 6.1563088 magnetization Broyden mixing: rms(total) = 0.49481E-01 rms(broyden)= 0.49098E-01 rms(prec ) = 0.58197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 2.5961 2.5961 1.0739 1.0739 0.9101 0.9101 0.5562 0.4970 0.4970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21660.87108053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58889196 PAW double counting = 19120.38544152 -18976.00906060 entropy T*S EENTRO = 0.05351608 eigenvalues EBANDS = -2179.17991321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91919682 eV energy without entropy = -382.97271291 energy(sigma->0) = -382.93703552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1490636E-02 (-0.3638829E-02) number of electron 183.9999987 magnetization augmentation part 6.1533574 magnetization Broyden mixing: rms(total) = 0.38935E-01 rms(broyden)= 0.38762E-01 rms(prec ) = 0.46035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 2.6637 2.6637 1.0950 1.0950 0.8749 0.8749 0.8646 0.4660 0.4660 0.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21670.81870854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72381305 PAW double counting = 19100.52815818 -18956.13120291 entropy T*S EENTRO = 0.04913853 eigenvalues EBANDS = -2169.38191246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91770619 eV energy without entropy = -382.96684472 energy(sigma->0) = -382.93408570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1012135E-02 (-0.1282937E-02) number of electron 183.9999987 magnetization augmentation part 6.1538594 magnetization Broyden mixing: rms(total) = 0.16125E-01 rms(broyden)= 0.15999E-01 rms(prec ) = 0.23420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1926 3.3099 2.4949 1.1239 1.1239 1.0139 1.0139 0.8732 0.8732 0.4844 0.4844 0.3226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21675.71818326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77955374 PAW double counting = 19095.70200025 -18951.29971939 entropy T*S EENTRO = 0.05082452 eigenvalues EBANDS = -2164.54620215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91871832 eV energy without entropy = -382.96954285 energy(sigma->0) = -382.93565983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9171110E-02 (-0.9011616E-03) number of electron 183.9999987 magnetization augmentation part 6.1514438 magnetization Broyden mixing: rms(total) = 0.32532E-01 rms(broyden)= 0.32475E-01 rms(prec ) = 0.37448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2066 3.3940 2.5121 1.2782 1.2782 0.9837 0.9837 1.0526 0.8703 0.8703 0.4716 0.4716 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21686.53809237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90273338 PAW double counting = 19087.26151190 -18942.85186934 entropy T*S EENTRO = 0.05045386 eigenvalues EBANDS = -2153.86563483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.92788943 eV energy without entropy = -382.97834330 energy(sigma->0) = -382.94470739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7363870E-02 (-0.1034493E-02) number of electron 183.9999987 magnetization augmentation part 6.1515784 magnetization Broyden mixing: rms(total) = 0.87092E-02 rms(broyden)= 0.85523E-02 rms(prec ) = 0.12288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 3.9418 2.4744 1.7770 1.3279 1.1016 1.1016 1.0333 0.8923 0.8212 0.8212 0.4708 0.4708 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21691.81648681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93016750 PAW double counting = 19079.50083026 -18935.09016713 entropy T*S EENTRO = 0.05075080 eigenvalues EBANDS = -2148.62335587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.93525330 eV energy without entropy = -382.98600410 energy(sigma->0) = -382.95217024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1109760E-01 (-0.2651803E-03) number of electron 183.9999987 magnetization augmentation part 6.1522184 magnetization Broyden mixing: rms(total) = 0.14500E-01 rms(broyden)= 0.14464E-01 rms(prec ) = 0.16369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 4.9220 2.5753 2.2904 1.2719 0.9851 0.9851 1.0521 1.0521 0.8092 0.8092 0.7961 0.4719 0.4719 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21698.45494185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95632854 PAW double counting = 19070.82948035 -18926.41429824 entropy T*S EENTRO = 0.05100453 eigenvalues EBANDS = -2142.02693218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94635091 eV energy without entropy = -382.99735543 energy(sigma->0) = -382.96335242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4954144E-02 (-0.1518132E-03) number of electron 183.9999987 magnetization augmentation part 6.1518010 magnetization Broyden mixing: rms(total) = 0.56378E-02 rms(broyden)= 0.55719E-02 rms(prec ) = 0.68212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 5.6870 2.6086 2.4493 1.1708 1.1272 1.1272 0.8913 0.8913 0.9236 0.9236 0.8121 0.8121 0.4720 0.4720 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21701.75031820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97150788 PAW double counting = 19067.26451370 -18922.84838652 entropy T*S EENTRO = 0.05049173 eigenvalues EBANDS = -2138.75212161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95130505 eV energy without entropy = -383.00179679 energy(sigma->0) = -382.96813563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4399801E-02 (-0.7693078E-04) number of electron 183.9999987 magnetization augmentation part 6.1517411 magnetization Broyden mixing: rms(total) = 0.63514E-02 rms(broyden)= 0.63355E-02 rms(prec ) = 0.73507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 5.8995 2.6641 2.6641 1.5144 1.5144 1.1545 0.9793 0.9793 0.8488 0.8774 0.8774 0.8155 0.8155 0.4719 0.4719 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21703.25812871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.97547095 PAW double counting = 19069.89503383 -18925.47925981 entropy T*S EENTRO = 0.05073147 eigenvalues EBANDS = -2137.25256054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95570485 eV energy without entropy = -383.00643632 energy(sigma->0) = -382.97261534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7081826E-02 (-0.6390773E-04) number of electron 183.9999987 magnetization augmentation part 6.1513186 magnetization Broyden mixing: rms(total) = 0.19598E-02 rms(broyden)= 0.19401E-02 rms(prec ) = 0.25107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 6.8773 3.4066 2.3439 2.3439 1.2320 1.2320 0.9609 0.9609 0.8843 0.8843 0.8438 0.8438 0.7806 0.7806 0.4719 0.4719 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21704.27505867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96884494 PAW double counting = 19079.00403015 -18934.58887847 entropy T*S EENTRO = 0.05047886 eigenvalues EBANDS = -2136.23521145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96278668 eV energy without entropy = -383.01326554 energy(sigma->0) = -382.97961297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3024685E-02 (-0.1885555E-04) number of electron 183.9999987 magnetization augmentation part 6.1513586 magnetization Broyden mixing: rms(total) = 0.16745E-02 rms(broyden)= 0.16731E-02 rms(prec ) = 0.19775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 7.1551 3.3735 2.2010 2.2010 1.2374 1.2374 1.0958 1.0958 0.9145 0.8966 0.8966 0.8952 0.8952 0.7850 0.7850 0.4719 0.4719 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21704.77758460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96089780 PAW double counting = 19080.38349448 -18935.96756237 entropy T*S EENTRO = 0.05055647 eigenvalues EBANDS = -2135.72862110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96581136 eV energy without entropy = -383.01636783 energy(sigma->0) = -382.98266352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8369146E-03 (-0.6281148E-05) number of electron 183.9999987 magnetization augmentation part 6.1514650 magnetization Broyden mixing: rms(total) = 0.19773E-02 rms(broyden)= 0.19718E-02 rms(prec ) = 0.22987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 7.4743 3.8688 2.2942 2.2942 1.4690 1.4690 1.0810 1.0810 0.9563 0.9563 0.9034 0.9034 0.8012 0.8012 0.4719 0.4719 0.8949 0.7455 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21704.85536412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95861324 PAW double counting = 19078.67776478 -18934.26135608 entropy T*S EENTRO = 0.05054479 eigenvalues EBANDS = -2135.64985885 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96664828 eV energy without entropy = -383.01719306 energy(sigma->0) = -382.98349654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1524416E-02 (-0.7846240E-05) number of electron 183.9999987 magnetization augmentation part 6.1514267 magnetization Broyden mixing: rms(total) = 0.13945E-02 rms(broyden)= 0.13935E-02 rms(prec ) = 0.15733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5651 7.7492 4.3544 2.4654 2.4654 1.4608 1.4608 1.1145 1.1145 0.8843 0.8843 0.8173 0.8173 0.4719 0.4719 0.9964 0.9964 0.8623 0.8017 0.8017 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21704.96530749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95545677 PAW double counting = 19078.93052266 -18934.51435751 entropy T*S EENTRO = 0.05056443 eigenvalues EBANDS = -2135.53805951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96817270 eV energy without entropy = -383.01873713 energy(sigma->0) = -382.98502751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5293946E-03 (-0.2728723E-05) number of electron 183.9999987 magnetization augmentation part 6.1513960 magnetization Broyden mixing: rms(total) = 0.39876E-03 rms(broyden)= 0.39051E-03 rms(prec ) = 0.51938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5991 8.0898 4.7052 2.5899 2.5899 1.4710 1.4710 1.2658 1.2658 0.4719 0.4719 1.1116 0.8206 0.8206 0.8793 0.8793 0.9673 0.9673 0.8294 0.8013 0.8013 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21705.03168332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95527440 PAW double counting = 19079.30117202 -18934.88510780 entropy T*S EENTRO = 0.05056619 eigenvalues EBANDS = -2135.47193153 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96870209 eV energy without entropy = -383.01926828 energy(sigma->0) = -382.98555749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3451724E-03 (-0.1146651E-05) number of electron 183.9999987 magnetization augmentation part 6.1513809 magnetization Broyden mixing: rms(total) = 0.44819E-03 rms(broyden)= 0.44686E-03 rms(prec ) = 0.52698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6244 8.2659 5.1439 2.7099 2.5945 1.6636 1.3531 1.3531 1.2581 1.2581 0.4719 0.4719 0.8181 0.8181 0.9035 0.9035 1.0416 1.0416 0.8448 0.8448 0.8323 0.8323 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21705.07038634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95499273 PAW double counting = 19079.01376175 -18934.59766373 entropy T*S EENTRO = 0.05056587 eigenvalues EBANDS = -2135.43332551 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96904726 eV energy without entropy = -383.01961313 energy(sigma->0) = -382.98590255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1770721E-03 (-0.4681924E-06) number of electron 183.9999987 magnetization augmentation part 6.1513654 magnetization Broyden mixing: rms(total) = 0.22762E-03 rms(broyden)= 0.22735E-03 rms(prec ) = 0.27894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6619 8.4849 5.4834 3.0013 2.6069 2.0948 1.4553 1.4553 0.4719 0.4719 1.1573 1.1573 1.2209 0.8210 0.8210 0.8844 0.8844 1.1060 0.9313 0.9313 0.8556 0.8075 0.8075 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21705.09610020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95510569 PAW double counting = 19078.65917862 -18934.24312204 entropy T*S EENTRO = 0.05056397 eigenvalues EBANDS = -2135.40785833 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96922433 eV energy without entropy = -383.01978830 energy(sigma->0) = -382.98607899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1087034E-03 (-0.3528061E-06) number of electron 183.9999987 magnetization augmentation part 6.1513776 magnetization Broyden mixing: rms(total) = 0.15754E-03 rms(broyden)= 0.15694E-03 rms(prec ) = 0.19135E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6750 8.5798 5.7393 3.1369 2.5650 1.9001 1.9001 1.4060 1.4060 1.2476 1.2476 0.4719 0.4719 0.8172 0.8172 0.9009 0.9009 1.1057 0.9680 0.9680 0.8101 0.8101 0.8996 0.8192 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21705.10464848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95480992 PAW double counting = 19078.25161005 -18933.83550999 entropy T*S EENTRO = 0.05055955 eigenvalues EBANDS = -2135.39916205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96933304 eV energy without entropy = -383.01989259 energy(sigma->0) = -382.98618622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4873003E-04 (-0.1724574E-06) number of electron 183.9999987 magnetization augmentation part 6.1513820 magnetization Broyden mixing: rms(total) = 0.18517E-03 rms(broyden)= 0.18495E-03 rms(prec ) = 0.20980E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7200 8.6535 6.1465 3.8372 2.5474 2.4415 1.8004 1.3421 1.3421 1.2969 1.2969 1.2431 0.4719 0.4719 0.8182 0.8182 0.8925 0.8925 0.9571 0.9571 1.0225 0.9518 0.8233 0.8233 0.8408 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21705.11775955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95490930 PAW double counting = 19078.33479650 -18933.91869126 entropy T*S EENTRO = 0.05055276 eigenvalues EBANDS = -2135.38619748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96938177 eV energy without entropy = -383.01993452 energy(sigma->0) = -382.98623269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3067667E-04 (-0.1489678E-06) number of electron 183.9999987 magnetization augmentation part 6.1513823 magnetization Broyden mixing: rms(total) = 0.92053E-04 rms(broyden)= 0.91595E-04 rms(prec ) = 0.10196E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7063 8.6834 6.3355 3.8773 2.5428 2.5428 1.7709 1.4070 1.4070 1.2370 1.2370 0.4719 0.4719 0.3119 1.1939 1.1939 0.8173 0.8173 1.0249 1.0249 0.8978 0.8978 0.8560 0.8560 0.8369 0.8369 0.8147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21705.12977753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95510600 PAW double counting = 19078.35714488 -18933.94105589 entropy T*S EENTRO = 0.05055987 eigenvalues EBANDS = -2135.37439773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96941244 eV energy without entropy = -383.01997231 energy(sigma->0) = -382.98626573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6236605E-05 (-0.4464734E-07) number of electron 183.9999987 magnetization augmentation part 6.1513823 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15349.87130236 -Hartree energ DENC = -21705.13188419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95513371 PAW double counting = 19078.40945943 -18933.99338209 entropy T*S EENTRO = 0.05055948 eigenvalues EBANDS = -2135.37231298 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96941868 eV energy without entropy = -383.01997816 energy(sigma->0) = -382.98627184 -------------------------------------------------------------------------------------------------------- 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 -57.5529 2 -57.3935 3 -57.9451 4 -57.6399 5 -57.5062 6 -58.0440 7 -93.0282 8 -93.4957 9 -93.0034 10 -92.7799 11 -92.7242 12 -93.1842 13 -93.6095 14 -93.1487 15 -92.8009 16 -92.7672 17 -79.3328 18 -79.6574 19 -80.4086 20 -80.2223 21 -79.6582 22 -79.8912 23 -80.5332 24 -80.3113 25 -71.9695 26 -72.1573 27 -72.1918 28 -71.9278 29 -72.1478 30 -72.2836 31 -41.6695 32 -41.5757 33 -43.3770 34 -41.1909 35 -41.1488 36 -41.2516 37 -41.7428 38 -41.7773 39 -41.7118 40 -44.7285 41 -44.6671 42 -39.6948 43 -39.6966 44 -39.8657 45 -39.8390 46 -39.6603 47 -39.7782 48 -42.8982 49 -42.9150 50 -42.9336 51 -43.0724 52 -41.8176 53 -41.7571 54 -43.6343 55 -41.4548 56 -41.6579 57 -41.7098 58 -41.8320 59 -41.8619 60 -41.8096 61 -44.8513 62 -44.7586 63 -39.9150 64 -39.8527 65 -39.8284 66 -39.7951 67 -39.7330 68 -39.7745 69 -42.8726 70 -42.8665 71 -43.0307 72 -43.0510 E-fermi : -5.1666 XC(G=0): -1.0195 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0913 2.00000 2 -24.9837 2.00000 3 -24.5422 2.00000 4 -24.4267 2.00000 5 -24.2698 2.00000 6 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-0.003 8.438 -0.002 0.005 -18.648 0.003 0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.634 total augmentation occupancy for first ion, spin component: 1 7.240 -3.065 0.100 0.202 -0.039 0.015 0.031 -0.006 -3.065 1.326 -0.076 -0.159 0.038 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4836.48489 4656.32259 5857.05117 720.77175 -474.80883 1219.59954 Hartree 6781.42492 6791.01124 8132.69916 626.79301 -403.47171 1175.09609 E(xc) -724.38698 -724.85691 -724.67713 0.27086 -0.31240 0.04105 Local -13606.21841-13436.84758-15960.34807 -1341.57454 856.71403 -2397.55205 n-local -65.46421 -62.77597 -63.92929 -1.15904 -0.16793 -2.31941 augment 10.82496 10.16095 10.03491 -0.29194 1.42921 0.01200 Kinetic 2749.72904 2744.27156 2728.01176 -3.52039 21.61715 6.88144 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.8430552 -9.9513797 -8.3947486 1.2897093 0.9995157 1.7586677 in kB -0.8621592 -1.7715417 -1.4944307 0.2295937 0.1779335 0.3130775 external PRESSURE = -1.3760439 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 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-.196E+01 0.542E+01 -.438E+01 -.265E-04 0.457E-04 -.256E-04 ----------------------------------------------------------------------------------------------- 0.348E+02 -.559E+02 -.322E+02 -.455E-12 -.298E-12 -.128E-12 -.347E+02 0.559E+02 0.322E+02 -.815E-03 -.108E-02 0.214E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.62814 10.51625 5.03273 0.000350 -0.005617 -0.004744 8.18724 7.91265 4.29985 -0.006986 -0.005719 0.001394 4.28092 9.09161 3.55156 -0.003797 0.000844 -0.002780 19.19112 12.80503 7.15594 0.327218 0.124982 0.024082 16.39432 11.68982 7.25360 -0.004968 -0.362006 0.611087 17.68007 15.54231 7.15538 0.007496 -0.012663 -0.006213 8.24656 9.77633 4.40564 0.004191 0.007746 0.016228 5.22783 10.68569 3.81725 0.013453 -0.008555 0.013249 10.99045 10.76018 5.54468 -0.091036 0.074788 -0.031867 13.61284 9.43210 5.52209 0.240457 0.679337 0.011469 11.41703 8.41998 7.41891 -0.079927 -0.128584 0.031995 18.03850 11.53388 6.45184 0.183861 0.077271 0.088639 19.10887 14.53290 6.48468 0.022107 0.079701 -0.033702 18.90138 8.46902 6.38658 0.057651 -0.097474 -0.059950 16.95971 6.43865 5.33018 -0.048101 0.047087 -0.047693 16.80067 7.36114 8.25165 0.031602 -0.055942 0.052932 8.62355 10.43789 2.93861 -0.010368 -0.004982 -0.026483 9.44499 10.18387 5.46912 -0.039393 0.008170 0.000609 5.96283 11.20425 2.40384 -0.006978 0.018978 -0.015383 4.16705 11.90690 4.22146 -0.019115 0.004370 0.013369 17.90930 11.69196 4.80530 -0.004556 0.059993 0.114608 18.58569 10.02573 6.80085 0.078432 0.030720 0.008949 18.97873 14.31687 4.82698 0.016901 -0.013675 0.010985 20.53569 15.36155 6.71955 0.010629 0.003530 -0.024724 12.01763 9.49773 6.17718 -0.126191 -0.090180 -0.046014 10.54510 9.17441 8.69623 0.040649 -0.072080 -0.015134 14.16204 11.09533 5.52612 -0.609237 -0.611056 -0.281593 17.54207 7.42794 6.65638 -0.009813 -0.006377 0.005996 17.85842 7.73515 9.55332 0.214790 0.054360 0.120547 18.00640 5.18545 4.76603 -0.131070 0.081422 0.011980 6.27981 9.94369 5.90967 -0.001672 0.002777 -0.001018 6.86358 11.53291 5.39511 0.002247 -0.000217 -0.003708 7.85805 10.84049 2.47681 0.007888 -0.004730 0.001803 8.03240 7.45302 5.28726 -0.004101 -0.007304 0.007484 9.13852 7.53179 3.89861 0.004102 -0.005002 -0.002192 7.38384 7.57075 3.62953 -0.000566 0.002621 -0.000545 3.48553 9.21555 2.80057 -0.000543 0.002269 0.000036 3.81474 8.73665 4.48446 0.000728 0.006584 -0.005068 4.95303 8.29557 3.19724 -0.003188 -0.005770 -0.000899 5.40689 11.66460 1.75502 0.004472 -0.005018 0.009725 3.31519 11.66095 4.61283 0.008560 -0.007302 -0.001471 11.48023 11.15994 4.19921 -0.019867 -0.015848 -0.031356 10.95654 11.93611 6.46135 0.010116 0.001969 0.013337 14.38578 8.44095 6.33867 -0.009703 0.063106 -0.065860 13.73015 9.11104 4.09204 -0.102248 -0.336924 -0.374744 10.47795 7.43611 6.80816 -0.014059 -0.022174 0.024617 12.60511 7.73400 7.99941 0.008452 0.004062 0.005371 9.59982 9.50346 8.52885 -0.105143 0.036905 -0.009576 11.02608 9.78123 9.35260 0.030072 0.066215 0.078376 14.96446 11.35275 4.96676 0.208231 -0.006292 -0.555150 14.31358 11.52131 6.42482 -0.405100 0.267911 0.430159 19.05315 12.82997 8.25034 0.016595 -0.015078 -0.017639 20.20665 12.42768 6.97069 0.256356 0.075377 0.021350 18.29063 12.53363 4.46923 -0.069798 -0.056579 0.017962 16.31552 11.45662 8.32782 0.382696 0.316248 0.028121 15.84771 10.87342 6.79614 -0.195585 -0.302731 -0.123511 15.88012 12.62645 7.02836 -0.043346 0.220818 0.039892 17.65677 16.55120 6.71446 0.008242 -0.012021 0.000336 17.74115 15.65290 8.24954 0.002083 0.002359 -0.001245 16.71752 15.05996 6.92785 -0.000145 0.001598 -0.000458 19.21851 15.06562 4.25827 -0.002230 -0.001911 -0.005697 20.54613 16.06164 7.38876 0.000758 0.028120 0.016763 19.24850 8.37118 4.93358 -0.006226 -0.000799 0.025635 20.07831 8.06570 7.20719 0.011019 -0.008491 0.010308 15.70365 5.80457 5.82255 0.005953 -0.014057 0.002349 16.71057 7.30042 4.13804 0.006841 -0.019455 0.015995 15.68981 8.34933 8.35658 -0.001408 0.011521 0.021844 16.28576 5.97187 8.43132 0.000421 0.010328 -0.017681 18.05607 8.70892 9.78414 -0.044427 -0.130381 -0.041783 18.67229 7.15337 9.75696 -0.134449 0.079662 -0.039842 18.74371 5.41122 4.10638 0.081954 0.008934 -0.072340 18.29141 4.43497 5.38646 0.047768 -0.109692 0.058481 ----------------------------------------------------------------------------------- total drift: 0.051235 -0.035469 0.030654 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9694186815 eV energy without entropy= -383.0199781574 energy(sigma->0) = -382.98627184 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.674 1.506 0.013 2.193 5 0.677 1.533 0.018 2.228 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.907 10 0.682 0.992 0.237 1.911 11 0.680 0.986 0.239 1.904 12 0.668 0.979 0.348 1.995 13 0.672 0.960 0.318 1.950 14 0.674 0.968 0.276 1.918 15 0.679 0.981 0.237 1.896 16 0.680 0.981 0.238 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.945 0.010 4.199 22 1.234 2.982 0.005 4.220 23 1.241 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.206 0.006 3.186 26 0.963 2.240 0.014 3.217 27 0.976 2.227 0.016 3.219 28 0.975 2.197 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.236 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.154 0.001 0.000 0.155 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.166 49 0.162 0.004 0.000 0.166 50 0.163 0.004 0.000 0.167 51 0.166 0.004 0.000 0.170 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.162 54 0.147 0.006 0.000 0.153 55 0.161 0.002 0.000 0.163 56 0.165 0.003 0.000 0.168 57 0.164 0.002 0.000 0.166 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.14 55.86 3.05 92.06 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 702.861 User time (sec): 627.901 System time (sec): 74.960 Elapsed time (sec): 704.710 Maximum memory used (kb): 1305280. Average memory used (kb): N/A Minor page faults: 384882 Major page faults: 0 Voluntary context switches: 12171