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 03:00:23 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 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.86 5 0.547 0.584 0.486- 56 1.09 55 1.10 57 1.10 12 1.85 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- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.174 0.534 0.255- 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 0.473 0.368- 45 1.50 44 1.50 27 1.72 25 1.74 11 0.381 0.421 0.495- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.602 0.577 0.431- 22 1.64 21 1.66 5 1.85 4 1.86 13 0.637 0.727 0.432- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.288 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 0.282- 41 0.97 8 1.67 21 0.597 0.585 0.321- 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 0.684 0.768 0.448- 62 0.97 13 1.66 25 0.400 0.475 0.412- 10 1.74 9 1.75 11 1.75 26 0.352 0.459 0.580- 48 1.02 49 1.02 11 1.72 27 0.471 0.555 0.366- 50 1.02 51 1.02 10 1.72 28 0.585 0.371 0.444- 14 1.73 15 1.76 16 1.76 29 0.595 0.387 0.637- 70 1.01 69 1.02 16 1.72 30 0.600 0.259 0.317- 71 1.02 72 1.02 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 0.353- 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 0.423 0.422- 10 1.50 45 0.458 0.454 0.271- 10 1.50 46 0.349 0.372 0.454- 11 1.49 47 0.420 0.387 0.534- 11 1.49 48 0.320 0.475 0.569- 26 1.02 49 0.368 0.489 0.624- 26 1.02 50 0.498 0.567 0.330- 27 1.02 51 0.475 0.577 0.427- 27 1.02 52 0.635 0.641 0.550- 4 1.10 53 0.674 0.622 0.465- 4 1.10 54 0.609 0.627 0.298- 21 0.98 55 0.545 0.574 0.557- 5 1.10 56 0.529 0.542 0.454- 5 1.09 57 0.530 0.631 0.469- 5 1.10 58 0.588 0.828 0.447- 6 1.10 59 0.591 0.783 0.550- 6 1.10 60 0.557 0.753 0.462- 6 1.10 61 0.640 0.753 0.284- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.641 0.419 0.329- 14 1.49 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 0.418 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 1.01 71 0.625 0.271 0.273- 30 1.02 72 0.610 0.222 0.359- 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) 0.221083850 0.525777870 0.335729900 0.273045860 0.395590510 0.286910210 0.142841600 0.454558870 0.236986550 0.640497640 0.640805070 0.476943000 0.546670740 0.584041580 0.485509040 0.589208630 0.777096960 0.476772950 0.275019410 0.488804550 0.293949330 0.174426460 0.534252820 0.254742560 0.366309240 0.538159670 0.369699200 0.453972080 0.472590880 0.367596210 0.380579330 0.420532930 0.494879950 0.601833740 0.577114100 0.430633610 0.636917130 0.726946080 0.431926750 0.630019660 0.423264510 0.425376120 0.565060480 0.322088480 0.355002560 0.559936230 0.367971490 0.550115420 0.287575950 0.521793760 0.196050870 0.314831480 0.509246970 0.364876670 0.198904780 0.560249690 0.160491410 0.139032350 0.595312040 0.281717780 0.596685550 0.584812270 0.321091790 0.619701390 0.501251680 0.453136440 0.632543690 0.715837500 0.321562670 0.684443950 0.768271990 0.447656650 0.400308030 0.474501300 0.411796880 0.351595340 0.458650050 0.580192290 0.470988500 0.554869440 0.366307370 0.584586850 0.371396340 0.443615410 0.595327490 0.386815850 0.636764310 0.599984340 0.259322250 0.317473010 0.209465620 0.497167340 0.394202960 0.228940130 0.576617220 0.359876290 0.262078830 0.541996640 0.165324890 0.267877610 0.372589230 0.352741380 0.304761520 0.376539090 0.260144230 0.246265310 0.378522600 0.242198180 0.116324680 0.460768510 0.186933480 0.127298660 0.436835540 0.299180360 0.165229870 0.414729630 0.213380910 0.180355800 0.583214520 0.117238110 0.110644230 0.582965020 0.307780780 0.382718830 0.557911830 0.280009930 0.365388990 0.596808530 0.431067410 0.479591940 0.422623920 0.422201810 0.457501160 0.454006640 0.271224300 0.349325770 0.371606690 0.454235460 0.420327490 0.386680390 0.533544700 0.320016370 0.475210410 0.568823380 0.367689120 0.489167510 0.623956870 0.498208250 0.567014490 0.329520870 0.474710620 0.576608130 0.427357140 0.635060820 0.641473890 0.549638340 0.674291470 0.621800460 0.464632830 0.609340460 0.626541960 0.297807710 0.544940260 0.574078050 0.557299820 0.529169740 0.542477950 0.453921110 0.529567750 0.631246950 0.469124450 0.588437070 0.827542540 0.447389720 0.591236360 0.782678770 0.549715470 0.557109950 0.753035190 0.461621500 0.640460570 0.753277880 0.283616380 0.684736480 0.803195100 0.492374880 0.641467620 0.418566710 0.328715620 0.669181840 0.403265640 0.480317560 0.523326010 0.290214860 0.387969640 0.556886650 0.365017880 0.275699200 0.522895160 0.417506320 0.557156960 0.542716460 0.298609150 0.561825320 0.601677100 0.435343540 0.652010850 0.622222770 0.357739220 0.650233030 0.624697610 0.270577780 0.273402100 0.609603130 0.221601720 0.358885270 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) 0.22108385 0.52577787 0.33572990 0.27304586 0.39559051 0.28691021 0.14284160 0.45455887 0.23698655 0.64049764 0.64080507 0.47694300 0.54667074 0.58404158 0.48550904 0.58920863 0.77709696 0.47677295 0.27501941 0.48880455 0.29394933 0.17442646 0.53425282 0.25474256 0.36630924 0.53815967 0.36969920 0.45397208 0.47259088 0.36759621 0.38057933 0.42053293 0.49487995 0.60183374 0.57711410 0.43063361 0.63691713 0.72694608 0.43192675 0.63001966 0.42326451 0.42537612 0.56506048 0.32208848 0.35500256 0.55993623 0.36797149 0.55011542 0.28757595 0.52179376 0.19605087 0.31483148 0.50924697 0.36487667 0.19890478 0.56024969 0.16049141 0.13903235 0.59531204 0.28171778 0.59668555 0.58481227 0.32109179 0.61970139 0.50125168 0.45313644 0.63254369 0.71583750 0.32156267 0.68444395 0.76827199 0.44765665 0.40030803 0.47450130 0.41179688 0.35159534 0.45865005 0.58019229 0.47098850 0.55486944 0.36630737 0.58458685 0.37139634 0.44361541 0.59532749 0.38681585 0.63676431 0.59998434 0.25932225 0.31747301 0.20946562 0.49716734 0.39420296 0.22894013 0.57661722 0.35987629 0.26207883 0.54199664 0.16532489 0.26787761 0.37258923 0.35274138 0.30476152 0.37653909 0.26014423 0.24626531 0.37852260 0.24219818 0.11632468 0.46076851 0.18693348 0.12729866 0.43683554 0.29918036 0.16522987 0.41472963 0.21338091 0.18035580 0.58321452 0.11723811 0.11064423 0.58296502 0.30778078 0.38271883 0.55791183 0.28000993 0.36538899 0.59680853 0.43106741 0.47959194 0.42262392 0.42220181 0.45750116 0.45400664 0.27122430 0.34932577 0.37160669 0.45423546 0.42032749 0.38668039 0.53354470 0.32001637 0.47521041 0.56882338 0.36768912 0.48916751 0.62395687 0.49820825 0.56701449 0.32952087 0.47471062 0.57660813 0.42735714 0.63506082 0.64147389 0.54963834 0.67429147 0.62180046 0.46463283 0.60934046 0.62654196 0.29780771 0.54494026 0.57407805 0.55729982 0.52916974 0.54247795 0.45392111 0.52956775 0.63124695 0.46912445 0.58843707 0.82754254 0.44738972 0.59123636 0.78267877 0.54971547 0.55710995 0.75303519 0.46162150 0.64046057 0.75327788 0.28361638 0.68473648 0.80319510 0.49237488 0.64146762 0.41856671 0.32871562 0.66918184 0.40326564 0.48031756 0.52332601 0.29021486 0.38796964 0.55688665 0.36501788 0.27569920 0.52289516 0.41750632 0.55715696 0.54271646 0.29860915 0.56182532 0.60167710 0.43534354 0.65201085 0.62222277 0.35773922 0.65023303 0.62469761 0.27057778 0.27340210 0.60960313 0.22160172 0.35888527 position of ions in cartesian coordinates (Angst): 6.63251550 10.51555740 5.03594850 8.19137580 7.91181020 4.30365315 4.28524800 9.09117740 3.55479825 19.21492920 12.81610140 7.15414500 16.40012220 11.68083160 7.28263560 17.67625890 15.54193920 7.15159425 8.25058230 9.77609100 4.40923995 5.23279380 10.68505640 3.82113840 10.98927720 10.76319340 5.54548800 13.61916240 9.45181760 5.51394315 11.41737990 8.41065860 7.42319925 18.05501220 11.54228200 6.45950415 19.10751390 14.53892160 6.47890125 18.90058980 8.46529020 6.38064180 16.95181440 6.44176960 5.32503840 16.79808690 7.35942980 8.25173130 8.62727850 10.43587520 2.94076305 9.44494440 10.18493940 5.47315005 5.96714340 11.20499380 2.40737115 4.17097050 11.90624080 4.22576670 17.90056650 11.69624540 4.81637685 18.59104170 10.02503360 6.79704660 18.97631070 14.31675000 4.82344005 20.53331850 15.36543980 6.71484975 12.00924090 9.49002600 6.17695320 10.54786020 9.17300100 8.70288435 14.12965500 11.09738880 5.49461055 17.53760550 7.42792680 6.65423115 17.85982470 7.73631700 9.55146465 17.99953020 5.18644500 4.76209515 6.28396860 9.94334680 5.91304440 6.86820390 11.53234440 5.39814435 7.86236490 10.83993280 2.47987335 8.03632830 7.45178460 5.29112070 9.14284560 7.53078180 3.90216345 7.38795930 7.57045200 3.63297270 3.48974040 9.21537020 2.80400220 3.81895980 8.73671080 4.48770540 4.95689610 8.29459260 3.20071365 5.41067400 11.66429040 1.75857165 3.31932690 11.65930040 4.61671170 11.48156490 11.15823660 4.20014895 10.96166970 11.93617060 6.46601115 14.38775820 8.45247840 6.33302715 13.72503480 9.08013280 4.06836450 10.47977310 7.43213380 6.81353190 12.60982470 7.73360780 8.00317050 9.60049110 9.50420820 8.53235070 11.03067360 9.78335020 9.35935305 14.94624750 11.34028980 4.94281305 14.24131860 11.53216260 6.41035710 19.05182460 12.82947780 8.24457510 20.22874410 12.43600920 6.96949245 18.28021380 12.53083920 4.46711565 16.34820780 11.48156100 8.35949730 15.87509220 10.84955900 6.80881665 15.88703250 12.62493900 7.03686675 17.65311210 16.55085080 6.71084580 17.73709080 15.65357540 8.24573205 16.71329850 15.06070380 6.92432250 19.21381710 15.06555760 4.25424570 20.54209440 16.06390200 7.38562320 19.24402860 8.37133420 4.93073430 20.07545520 8.06531280 7.20476340 15.69978030 5.80429720 5.81954460 16.70659950 7.30035760 4.13548800 15.68685480 8.35012640 8.35735440 16.28149380 5.97218300 8.42737980 18.05031300 8.70687080 9.78016275 18.66668310 7.15478440 9.75349545 18.74092830 5.41155560 4.10103150 18.28809390 4.43203440 5.38327905 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 2386 Maximum index for augmentation-charges 1431 (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) : 0.1452548E+04 (-0.4425422E+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 = 15334.78431089 -Hartree energ DENC = -20848.17948387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60250995 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03291951 eigenvalues EBANDS = -1104.47669647 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.54767318 eV energy without entropy = 1452.58059269 energy(sigma->0) = 1452.55864635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222732E+04 (-0.1147363E+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 = 15334.78431089 -Hartree energ DENC = -20848.17948387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60250995 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05525503 eigenvalues EBANDS = -2327.29683886 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.81570533 eV energy without entropy = 229.76045030 energy(sigma->0) = 229.79728699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5903109E+03 (-0.5867633E+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 = 15334.78431089 -Hartree energ DENC = -20848.17948387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60250995 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03089900 eigenvalues EBANDS = -2917.58342812 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.49523996 eV energy without entropy = -360.52613896 energy(sigma->0) = -360.50553963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7229212E+02 (-0.7200739E+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 = 15334.78431089 -Hartree energ DENC = -20848.17948387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60250995 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03731172 eigenvalues EBANDS = -2989.88196366 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.78736278 eV energy without entropy = -432.82467450 energy(sigma->0) = -432.79980002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1643374E+01 (-0.1640622E+01) number of electron 184.0000041 magnetization augmentation part 8.2804618 magnetization Broyden mixing: rms(total) = 0.42675E+01 rms(broyden)= 0.42651E+01 rms(prec ) = 0.44270E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -20848.17948387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60250995 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03776145 eigenvalues EBANDS = -2991.52578758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.43073698 eV energy without entropy = -434.46849843 energy(sigma->0) = -434.44332413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4580847E+02 (-0.1473921E+02) number of electron 184.0000032 magnetization augmentation part 6.3900121 magnetization Broyden mixing: rms(total) = 0.20848E+01 rms(broyden)= 0.20841E+01 rms(prec ) = 0.21229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1539 1.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21276.08161155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.80727437 PAW double counting = 10146.17293291 -10000.68604634 entropy T*S EENTRO = 0.03574584 eigenvalues EBANDS = -2537.89658287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.62227114 eV energy without entropy = -388.65801698 energy(sigma->0) = -388.63418642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3455240E+01 (-0.1309261E+01) number of electron 184.0000032 magnetization augmentation part 6.0994291 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10644E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 1.2906 1.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21419.48038218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.98445226 PAW double counting = 15091.12661015 -14946.37360666 entropy T*S EENTRO = 0.01869557 eigenvalues EBANDS = -2398.46881652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.16703088 eV energy without entropy = -385.18572645 energy(sigma->0) = -385.17326274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1463202E+01 (-0.1823124E+00) number of electron 184.0000031 magnetization augmentation part 6.1927084 magnetization Broyden mixing: rms(total) = 0.42944E+00 rms(broyden)= 0.42938E+00 rms(prec ) = 0.44921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.2683 1.0749 1.0749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21493.78698391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.94772063 PAW double counting = 17338.33415750 -17193.79742127 entropy T*S EENTRO = 0.05105044 eigenvalues EBANDS = -2326.47836883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70382894 eV energy without entropy = -383.75487938 energy(sigma->0) = -383.72084575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5266295E+00 (-0.1460524E+00) number of electron 184.0000031 magnetization augmentation part 6.1693977 magnetization Broyden mixing: rms(total) = 0.10942E+00 rms(broyden)= 0.10928E+00 rms(prec ) = 0.12926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.3298 1.0658 1.0658 0.8296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21577.85491196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03410804 PAW double counting = 19004.62418604 -18860.38942550 entropy T*S EENTRO = 0.02705224 eigenvalues EBANDS = -2245.64422474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17719940 eV energy without entropy = -383.20425164 energy(sigma->0) = -383.18621681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6847248E-01 (-0.1242241E-01) number of electron 184.0000031 magnetization augmentation part 6.1571983 magnetization Broyden mixing: rms(total) = 0.83733E-01 rms(broyden)= 0.83709E-01 rms(prec ) = 0.10039E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 2.2652 1.2899 0.8870 1.0287 1.0287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21597.70836372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60938664 PAW double counting = 19111.82194001 -18967.57148893 entropy T*S EENTRO = 0.03124053 eigenvalues EBANDS = -2226.31745793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10872692 eV energy without entropy = -383.13996744 energy(sigma->0) = -383.11914043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4096110E-01 (-0.9123659E-02) number of electron 184.0000031 magnetization augmentation part 6.1548784 magnetization Broyden mixing: rms(total) = 0.62439E-01 rms(broyden)= 0.62370E-01 rms(prec ) = 0.78829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 2.2232 1.4698 1.1470 1.1470 0.8983 0.6432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21614.10438528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84642864 PAW double counting = 19090.46091173 -18946.14094345 entropy T*S EENTRO = 0.04542783 eigenvalues EBANDS = -2210.20122177 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06776582 eV energy without entropy = -383.11319365 energy(sigma->0) = -383.08290843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1049297E-01 (-0.1368610E-01) number of electron 184.0000031 magnetization augmentation part 6.1538517 magnetization Broyden mixing: rms(total) = 0.81780E-01 rms(broyden)= 0.81584E-01 rms(prec ) = 0.94067E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2004 2.1089 2.1089 1.0687 1.0687 0.8237 0.8237 0.4005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21625.85375649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04683272 PAW double counting = 19085.88722241 -18941.53639875 entropy T*S EENTRO = 0.04456500 eigenvalues EBANDS = -2198.67175422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05727285 eV energy without entropy = -383.10183784 energy(sigma->0) = -383.07212785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1700080E-01 (-0.7036587E-02) number of electron 184.0000031 magnetization augmentation part 6.1540346 magnetization Broyden mixing: rms(total) = 0.36004E-01 rms(broyden)= 0.35841E-01 rms(prec ) = 0.48475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2009 2.3492 2.3492 1.1259 1.1259 0.8952 0.6389 0.6389 0.4838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21636.26814271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21753949 PAW double counting = 19078.79039917 -18934.41658270 entropy T*S EENTRO = 0.04606680 eigenvalues EBANDS = -2188.43556860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04027205 eV energy without entropy = -383.08633886 energy(sigma->0) = -383.05562765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3321412E-03 (-0.1128254E-02) number of electron 184.0000031 magnetization augmentation part 6.1495052 magnetization Broyden mixing: rms(total) = 0.71954E-01 rms(broyden)= 0.71825E-01 rms(prec ) = 0.82053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2365 2.6241 2.6241 1.1373 1.1373 0.9477 0.9415 0.9415 0.4399 0.3348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21648.28175470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40883598 PAW double counting = 19076.03488897 -18931.63910092 entropy T*S EENTRO = 0.04705607 eigenvalues EBANDS = -2176.63588179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03993991 eV energy without entropy = -383.08699598 energy(sigma->0) = -383.05562527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5434010E-02 (-0.7128418E-02) number of electron 184.0000031 magnetization augmentation part 6.1485316 magnetization Broyden mixing: rms(total) = 0.33241E-01 rms(broyden)= 0.33011E-01 rms(prec ) = 0.39768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2160 2.7242 2.7242 1.1652 1.1652 1.0316 1.0316 0.9311 0.5341 0.5341 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21661.89070961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59530168 PAW double counting = 19064.89751965 -18920.48242953 entropy T*S EENTRO = 0.04809498 eigenvalues EBANDS = -2163.22829956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03450590 eV energy without entropy = -383.08260088 energy(sigma->0) = -383.05053756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4880211E-02 (-0.1373777E-02) number of electron 184.0000031 magnetization augmentation part 6.1486328 magnetization Broyden mixing: rms(total) = 0.16543E-01 rms(broyden)= 0.16444E-01 rms(prec ) = 0.22066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2028 2.9122 2.6895 1.1872 1.1872 0.9482 0.9482 0.9692 0.9692 0.5502 0.5502 0.3190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21668.19548087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64802582 PAW double counting = 19054.79032248 -18910.36820649 entropy T*S EENTRO = 0.05023449 eigenvalues EBANDS = -2156.99029803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03938611 eV energy without entropy = -383.08962060 energy(sigma->0) = -383.05613094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5918478E-02 (-0.2122901E-03) number of electron 184.0000031 magnetization augmentation part 6.1478056 magnetization Broyden mixing: rms(total) = 0.12855E-01 rms(broyden)= 0.12844E-01 rms(prec ) = 0.17759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 3.2149 2.6957 1.4823 1.4823 1.0125 1.0125 1.0443 1.0443 0.7954 0.5504 0.5504 0.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21673.07909141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68266690 PAW double counting = 19042.53826664 -18898.11206296 entropy T*S EENTRO = 0.05184681 eigenvalues EBANDS = -2152.15294705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04530459 eV energy without entropy = -383.09715140 energy(sigma->0) = -383.06258686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 399 total energy-change (2. order) :-0.1174158E-01 (-0.6199586E-03) number of electron 184.0000031 magnetization augmentation part 6.1473449 magnetization Broyden mixing: rms(total) = 0.29408E-01 rms(broyden)= 0.29343E-01 rms(prec ) = 0.32250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2260 3.7418 2.5290 1.4574 1.4574 1.0341 1.0341 1.0082 1.0082 0.9260 0.5623 0.5623 0.3254 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21680.51497942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72588886 PAW double counting = 19031.69192491 -18887.26042816 entropy T*S EENTRO = 0.05031058 eigenvalues EBANDS = -2144.77577943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05704617 eV energy without entropy = -383.10735675 energy(sigma->0) = -383.07381636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8594500E-03 (-0.2872652E-03) number of electron 184.0000031 magnetization augmentation part 6.1480256 magnetization Broyden mixing: rms(total) = 0.23414E-01 rms(broyden)= 0.23397E-01 rms(prec ) = 0.26173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 3.8044 2.4980 1.5262 1.5262 0.9904 0.9904 1.0734 1.0734 0.8774 0.5919 0.5919 0.3200 0.4240 0.4240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21682.82419251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74664691 PAW double counting = 19029.69094341 -18885.25610270 entropy T*S EENTRO = 0.05053420 eigenvalues EBANDS = -2142.49175141 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05790562 eV energy without entropy = -383.10843981 energy(sigma->0) = -383.07475035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2643861E-02 (-0.9570130E-04) number of electron 184.0000031 magnetization augmentation part 6.1479310 magnetization Broyden mixing: rms(total) = 0.14592E-01 rms(broyden)= 0.14581E-01 rms(prec ) = 0.16797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2917 4.7358 2.5101 2.1877 1.3118 1.0979 1.0979 1.0814 1.0814 0.8641 0.8641 0.5515 0.5515 0.5606 0.5606 0.3193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21684.01008109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75378563 PAW double counting = 19032.36848639 -18887.93443151 entropy T*S EENTRO = 0.05105194 eigenvalues EBANDS = -2141.31537733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06054948 eV energy without entropy = -383.11160142 energy(sigma->0) = -383.07756679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7753272E-02 (-0.1754583E-03) number of electron 184.0000031 magnetization augmentation part 6.1473997 magnetization Broyden mixing: rms(total) = 0.10686E-01 rms(broyden)= 0.10650E-01 rms(prec ) = 0.11787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 5.5077 2.6473 2.3320 1.2565 1.2565 1.0357 1.0357 1.2238 1.0489 1.0489 0.7529 0.3193 0.5547 0.5547 0.4939 0.4939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21688.12195672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77145220 PAW double counting = 19032.88337151 -18888.44866690 entropy T*S EENTRO = 0.05105583 eigenvalues EBANDS = -2137.22957515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06830275 eV energy without entropy = -383.11935858 energy(sigma->0) = -383.08532136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4575524E-02 (-0.6715279E-04) number of electron 184.0000031 magnetization augmentation part 6.1475140 magnetization Broyden mixing: rms(total) = 0.50640E-02 rms(broyden)= 0.50497E-02 rms(prec ) = 0.59618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 5.7629 2.5457 2.5457 1.4022 1.4022 1.1615 1.1615 1.0792 1.0792 0.8955 0.8955 0.7583 0.5469 0.5469 0.5180 0.5180 0.3192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21689.73972894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77176772 PAW double counting = 19031.72743709 -18887.29234269 entropy T*S EENTRO = 0.05118672 eigenvalues EBANDS = -2135.61721466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07287827 eV energy without entropy = -383.12406499 energy(sigma->0) = -383.08994051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3367145E-02 (-0.2609427E-04) number of electron 184.0000031 magnetization augmentation part 6.1473373 magnetization Broyden mixing: rms(total) = 0.35222E-02 rms(broyden)= 0.35119E-02 rms(prec ) = 0.41506E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4337 6.4599 2.9361 2.3960 1.7759 1.7759 1.0751 1.0751 1.0896 1.0896 0.9950 0.9950 0.9929 0.7124 0.3192 0.5434 0.5434 0.5160 0.5160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21690.32346445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77091605 PAW double counting = 19033.71230634 -18889.27742425 entropy T*S EENTRO = 0.05123659 eigenvalues EBANDS = -2135.03583218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07624542 eV energy without entropy = -383.12748201 energy(sigma->0) = -383.09332428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.3681238E-02 (-0.3135911E-04) number of electron 184.0000031 magnetization augmentation part 6.1474167 magnetization Broyden mixing: rms(total) = 0.35985E-02 rms(broyden)= 0.35828E-02 rms(prec ) = 0.40864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 7.1037 3.2996 2.1741 2.1741 1.4287 1.4287 1.0671 1.0671 1.1541 1.1541 0.9212 0.9212 0.8334 0.8334 0.3192 0.5458 0.5458 0.5155 0.5155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.12838240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76602291 PAW double counting = 19034.99041277 -18890.55528118 entropy T*S EENTRO = 0.05159465 eigenvalues EBANDS = -2134.23030990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07992666 eV energy without entropy = -383.13152131 energy(sigma->0) = -383.09712487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2118020E-02 (-0.1183070E-04) number of electron 184.0000031 magnetization augmentation part 6.1473473 magnetization Broyden mixing: rms(total) = 0.39029E-02 rms(broyden)= 0.39009E-02 rms(prec ) = 0.43359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 7.3498 3.4728 2.2432 2.2432 1.5895 1.5895 1.0725 1.0725 1.1964 1.1964 0.8493 0.8493 0.9160 0.9160 0.7130 0.3192 0.5457 0.5457 0.5144 0.5144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.49011102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76322709 PAW double counting = 19036.32940318 -18891.89404490 entropy T*S EENTRO = 0.05158020 eigenvalues EBANDS = -2133.86811572 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08204468 eV energy without entropy = -383.13362488 energy(sigma->0) = -383.09923808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8686876E-03 (-0.5295378E-05) number of electron 184.0000031 magnetization augmentation part 6.1473543 magnetization Broyden mixing: rms(total) = 0.19701E-02 rms(broyden)= 0.19654E-02 rms(prec ) = 0.22526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5232 7.6414 3.8168 2.3251 2.0269 2.0269 1.5366 1.5366 1.2950 1.0210 1.0210 0.8859 0.8859 0.9828 0.9828 0.8214 0.7393 0.3192 0.5460 0.5460 0.5149 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.59814965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76172552 PAW double counting = 19036.77081794 -18892.33542155 entropy T*S EENTRO = 0.05151625 eigenvalues EBANDS = -2133.75941838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08291336 eV energy without entropy = -383.13442962 energy(sigma->0) = -383.10008545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6414194E-03 (-0.6018942E-05) number of electron 184.0000031 magnetization augmentation part 6.1472981 magnetization Broyden mixing: rms(total) = 0.84469E-03 rms(broyden)= 0.83229E-03 rms(prec ) = 0.94651E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5424 7.8942 4.1599 2.3295 2.3295 1.8485 1.8485 1.4000 1.4000 1.0268 1.0268 0.9254 0.9254 0.9898 0.9898 0.8360 0.8360 0.7246 0.3192 0.5460 0.5460 0.5150 0.5150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.66690539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76023558 PAW double counting = 19037.00897238 -18892.57366444 entropy T*S EENTRO = 0.05134306 eigenvalues EBANDS = -2133.68955246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08355478 eV energy without entropy = -383.13489784 energy(sigma->0) = -383.10066914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3591715E-03 (-0.1284542E-05) number of electron 184.0000031 magnetization augmentation part 6.1472842 magnetization Broyden mixing: rms(total) = 0.91068E-03 rms(broyden)= 0.90829E-03 rms(prec ) = 0.10146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 8.1912 4.5107 2.4858 2.4858 2.0673 2.0673 1.2837 1.2837 1.0097 1.0097 1.1085 1.1085 0.9485 0.9485 0.9403 0.8357 0.8357 0.6988 0.3192 0.5460 0.5460 0.5149 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.68519456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75930461 PAW double counting = 19037.10977842 -18892.67435849 entropy T*S EENTRO = 0.05132404 eigenvalues EBANDS = -2133.67078446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08391395 eV energy without entropy = -383.13523800 energy(sigma->0) = -383.10102197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1984554E-03 (-0.7287977E-06) number of electron 184.0000031 magnetization augmentation part 6.1472823 magnetization Broyden mixing: rms(total) = 0.70514E-03 rms(broyden)= 0.70494E-03 rms(prec ) = 0.79306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6072 8.2881 4.9983 2.5034 2.5034 2.1894 2.1894 1.3755 1.3755 1.0385 1.0385 1.2613 0.9439 0.9439 1.0242 1.0242 0.9183 0.9183 0.8898 0.7080 0.3192 0.5460 0.5460 0.5149 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.70144816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75897688 PAW double counting = 19037.00983486 -18892.57434698 entropy T*S EENTRO = 0.05131658 eigenvalues EBANDS = -2133.65446209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08411241 eV energy without entropy = -383.13542899 energy(sigma->0) = -383.10121794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1458104E-03 (-0.7457221E-06) number of electron 184.0000031 magnetization augmentation part 6.1472794 magnetization Broyden mixing: rms(total) = 0.27219E-03 rms(broyden)= 0.26862E-03 rms(prec ) = 0.30895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6543 8.5508 5.6342 2.7063 2.7063 2.0261 2.0261 2.1498 1.3021 1.3021 1.0389 1.0389 1.1409 1.1409 0.9254 0.9254 1.0307 0.8737 0.8737 0.8137 0.7090 0.3192 0.5460 0.5460 0.5149 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.70758673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75894357 PAW double counting = 19036.88454502 -18892.44916332 entropy T*S EENTRO = 0.05135280 eigenvalues EBANDS = -2133.64836605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08425822 eV energy without entropy = -383.13561102 energy(sigma->0) = -383.10137582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7278024E-04 (-0.3420469E-06) number of electron 184.0000031 magnetization augmentation part 6.1472759 magnetization Broyden mixing: rms(total) = 0.23473E-03 rms(broyden)= 0.23446E-03 rms(prec ) = 0.26007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6336 8.5007 5.8341 2.9611 2.5629 2.1558 2.1558 1.7815 1.2799 1.2799 1.0412 1.0412 1.1434 1.1434 0.9451 0.9451 1.0033 1.0033 0.8656 0.8656 0.8109 0.7137 0.3192 0.5460 0.5460 0.5149 0.5149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.72406251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75903380 PAW double counting = 19036.72197332 -18892.28662393 entropy T*S EENTRO = 0.05135523 eigenvalues EBANDS = -2133.63202340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08433100 eV energy without entropy = -383.13568623 energy(sigma->0) = -383.10144941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1592930E-04 (-0.1098809E-06) number of electron 184.0000031 magnetization augmentation part 6.1472720 magnetization Broyden mixing: rms(total) = 0.85567E-04 rms(broyden)= 0.85017E-04 rms(prec ) = 0.10580E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6463 8.4812 6.1426 3.0327 2.5346 2.1940 2.1940 1.8561 1.5194 1.3274 1.3274 1.0508 1.0508 1.1009 1.1009 0.9260 0.9260 0.3192 0.5460 0.5460 0.5149 0.5149 0.9191 0.9191 0.9754 0.8914 0.8294 0.7098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.72478099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75897203 PAW double counting = 19036.70229664 -18892.26693374 entropy T*S EENTRO = 0.05135720 eigenvalues EBANDS = -2133.63127456 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08434693 eV energy without entropy = -383.13570413 energy(sigma->0) = -383.10146600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2491145E-04 (-0.1118563E-06) number of electron 184.0000031 magnetization augmentation part 6.1472851 magnetization Broyden mixing: rms(total) = 0.12988E-03 rms(broyden)= 0.12956E-03 rms(prec ) = 0.14636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6730 8.6388 6.3305 3.4856 2.1622 2.1622 2.4305 2.3602 1.4133 1.4133 1.4717 1.0457 1.0457 1.0860 1.0860 1.1337 1.1337 0.9151 0.9151 0.3192 0.5460 0.5460 0.5149 0.5149 0.9048 0.9048 0.8255 0.8255 0.7118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.73005416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75895795 PAW double counting = 19036.64976791 -18892.21441813 entropy T*S EENTRO = 0.05136955 eigenvalues EBANDS = -2133.62601145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08437184 eV energy without entropy = -383.13574139 energy(sigma->0) = -383.10149503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1258129E-04 (-0.5790240E-07) number of electron 184.0000031 magnetization augmentation part 6.1472847 magnetization Broyden mixing: rms(total) = 0.87879E-04 rms(broyden)= 0.87704E-04 rms(prec ) = 0.96605E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6983 8.7203 6.4937 3.8747 2.5143 2.5143 2.3909 2.0090 2.0090 1.3272 1.3272 1.0501 1.0501 1.1436 1.1436 1.1697 1.1697 0.9076 0.9076 0.3192 0.5460 0.5460 0.5149 0.5149 0.8889 0.8889 0.9035 0.8472 0.8472 0.7111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.73730022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75901198 PAW double counting = 19036.62457694 -18892.18922664 entropy T*S EENTRO = 0.05136102 eigenvalues EBANDS = -2133.61882399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08438442 eV energy without entropy = -383.13574544 energy(sigma->0) = -383.10150476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7946950E-05 (-0.3478549E-07) number of electron 184.0000031 magnetization augmentation part 6.1472847 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15334.78431089 -Hartree energ DENC = -21691.74151814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75906299 PAW double counting = 19036.63330549 -18892.19795325 entropy T*S EENTRO = 0.05136229 eigenvalues EBANDS = -2133.61466823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08439237 eV energy without entropy = -383.13575466 energy(sigma->0) = -383.10151313 -------------------------------------------------------------------------------------------------------- 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 -57.5496 2 -57.3894 3 -57.9424 4 -57.6488 5 -57.5021 6 -58.0598 7 -93.0207 8 -93.4925 9 -92.9940 10 -92.7427 11 -92.7304 12 -93.1807 13 -93.6091 14 -93.1390 15 -92.8012 16 -92.7611 17 -79.3274 18 -79.6597 19 -80.4031 20 -80.2153 21 -79.6614 22 -79.8500 23 -80.5431 24 -80.3112 25 -71.9444 26 -72.1932 27 -72.1868 28 -71.9228 29 -72.1352 30 -72.2928 31 -41.6692 32 -41.5744 33 -43.3755 34 -41.1855 35 -41.1400 36 -41.2462 37 -41.7400 38 -41.7753 39 -41.7084 40 -44.7259 41 -44.6618 42 -39.6955 43 -39.7148 44 -39.7670 45 -39.6714 46 -39.7044 47 -39.7920 48 -42.8886 49 -42.9074 50 -42.9064 51 -42.9195 52 -41.8342 53 -41.7696 54 -43.6630 55 -41.4601 56 -41.5230 57 -41.5684 58 -41.8494 59 -41.8749 60 -41.8232 61 -44.8639 62 -44.7615 63 -39.9408 64 -39.8454 65 -39.8321 66 -39.8279 67 -39.7044 68 -39.7850 69 -42.9146 70 -42.9191 71 -42.9942 72 -43.0087 E-fermi : -5.1606 XC(G=0): -1.0187 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1048 2.00000 2 -24.9770 2.00000 3 -24.5518 2.00000 4 -24.4200 2.00000 5 -24.2566 2.00000 6 -24.0243 2.00000 7 -23.7321 2.00000 8 -23.4901 2.00000 9 -20.6325 2.00000 10 -20.4883 2.00000 11 -20.3326 2.00000 12 -20.3130 2.00000 13 -19.5354 2.00000 14 -19.5216 2.00000 15 -17.3743 2.00000 16 -17.1992 2.00000 17 -16.9069 2.00000 18 -16.6678 2.00000 19 -16.4928 2.00000 20 -16.2417 2.00000 21 -13.7590 2.00000 22 -13.5619 2.00000 23 -13.4136 2.00000 24 -13.1922 2.00000 25 -12.8016 2.00000 26 -12.7476 2.00000 27 -12.6002 2.00000 28 -12.4818 2.00000 29 -12.3030 2.00000 30 -12.0853 2.00000 31 -11.7492 2.00000 32 -11.5721 2.00000 33 -11.4077 2.00000 34 -11.3173 2.00000 35 -11.3162 2.00000 36 -11.2331 2.00000 37 -10.5860 2.00000 38 -10.5158 2.00000 39 -10.3157 2.00000 40 -10.1545 2.00000 41 -10.0906 2.00000 42 -9.9047 2.00000 43 -9.8912 2.00000 44 -9.7571 2.00000 45 -9.7090 2.00000 46 -9.6735 2.00000 47 -9.5972 2.00000 48 -9.5260 2.00000 49 -9.4661 2.00000 50 -9.4106 2.00000 51 -9.3516 2.00000 52 -9.2577 2.00000 53 -9.1469 2.00000 54 -9.0563 2.00000 55 -9.0497 2.00000 56 -8.8868 2.00000 57 -8.8687 2.00000 58 -8.6851 2.00000 59 -8.6428 2.00000 60 -8.6062 2.00000 61 -8.5059 2.00000 62 -8.4230 2.00000 63 -8.1997 2.00000 64 -8.1637 2.00000 65 -8.1599 2.00000 66 -8.0298 2.00000 67 -7.9150 2.00000 68 -7.8794 2.00000 69 -7.8412 2.00000 70 -7.7586 2.00000 71 -7.5420 2.00000 72 -7.4899 2.00000 73 -7.4431 2.00000 74 -7.3276 2.00000 75 -7.2270 2.00000 76 -7.1352 2.00000 77 -7.0360 2.00000 78 -6.9924 2.00000 79 -6.9184 2.00000 80 -6.8494 2.00000 81 -6.8130 2.00000 82 -6.7131 2.00000 83 -6.6832 2.00000 84 -6.5100 2.00000 85 -6.1316 2.00000 86 -6.0533 2.00000 87 -5.8936 2.00000 88 -5.8394 2.00002 89 -5.3879 2.06821 90 -5.3685 2.05748 91 -5.3261 1.99352 92 -5.2902 1.88077 93 -0.8406 -0.00000 94 -0.7424 -0.00000 95 -0.3975 -0.00000 96 -0.2736 -0.00000 97 -0.1856 -0.00000 98 -0.1125 -0.00000 99 -0.0252 -0.00000 100 0.0235 -0.00000 101 0.1692 0.00000 102 0.2497 0.00000 103 0.2725 0.00000 104 0.3477 0.00000 105 0.3869 0.00000 106 0.4211 0.00000 107 0.5211 0.00000 108 0.5673 0.00000 109 0.5893 0.00000 110 0.6276 0.00000 111 0.6768 0.00000 112 0.6788 0.00000 113 0.7039 0.00000 114 0.7226 0.00000 115 0.7650 0.00000 116 0.8023 0.00000 117 0.8127 0.00000 118 0.8367 0.00000 119 0.8542 0.00000 120 0.8844 0.00000 121 0.9118 0.00000 122 0.9350 0.00000 123 0.9769 0.00000 124 1.0625 0.00000 125 1.0782 0.00000 126 1.0907 0.00000 127 1.1192 0.00000 128 1.1462 0.00000 129 1.1587 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.443 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431 -0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010 -0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.647 0.003 0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.634 total augmentation occupancy for first ion, spin component: 1 7.243 -3.068 0.100 0.201 -0.040 0.015 0.031 -0.006 -3.068 1.327 -0.076 -0.159 0.038 -0.008 -0.017 0.004 0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.005 0.001 1.600 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 4814.34238 4658.95034 5861.47889 717.78934 -478.10991 1217.53002 Hartree 6767.59073 6787.57389 8136.58062 623.55134 -406.34688 1173.72434 E(xc) -724.18088 -724.67538 -724.44443 0.22330 -0.30002 -0.00380 Local -13571.06381-13435.54048-15968.62517 -1335.73213 863.17447 -2394.64286 n-local -65.78303 -61.84846 -63.95275 -0.48979 -0.15439 -1.87732 augment 10.86324 10.11213 10.03496 -0.32443 1.42584 -0.00338 Kinetic 2749.42815 2742.95472 2726.02203 -3.19836 20.79433 7.38399 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.0404804 -9.7104964 -10.1431096 1.8192622 0.4834367 2.1110007 in kB -1.0753245 -1.7286597 -1.8056734 0.3238645 0.0860613 0.3757997 external PRESSURE = -1.5365525 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.104E+03 -.310E+02 -.107E+03 -.103E+03 0.296E+02 0.103E+03 -.120E+01 0.137E+01 0.329E+01 0.774E-05 -.218E-04 0.251E-04 0.637E+02 0.184E+03 0.284E+02 -.634E+02 -.181E+03 -.281E+02 -.313E+00 -.305E+01 -.268E+00 0.472E-04 -.269E-04 0.647E-05 0.159E+03 0.112E+03 0.250E+02 -.157E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.249E+00 0.132E-04 0.108E-04 0.122E-04 -.144E+03 -.349E+02 -.104E+03 0.142E+03 0.354E+02 0.102E+03 0.253E+01 -.500E+00 0.248E+01 -.273E-04 0.131E-04 -.606E-04 0.486E+02 -.800E+02 -.117E+03 -.454E+02 0.801E+02 0.116E+03 -.310E+01 -.179E+00 0.601E+00 0.995E-05 0.408E-04 -.596E-04 0.497E+02 -.155E+03 -.627E+02 -.476E+02 0.153E+03 0.615E+02 -.215E+01 0.165E+01 0.121E+01 0.632E-05 -.557E-04 0.394E-04 0.912E+02 0.555E+02 -.121E+00 -.933E+02 -.573E+02 -.138E+01 0.206E+01 0.173E+01 0.147E+01 0.707E-05 -.237E-04 -.518E-04 0.122E+03 0.231E+02 -.213E+02 -.122E+03 -.260E+02 0.230E+02 0.131E+00 0.286E+01 -.168E+01 0.748E-05 0.528E-06 0.365E-04 -.948E+01 -.160E+03 0.254E+02 0.110E+02 0.163E+03 -.268E+02 -.152E+01 -.233E+01 0.139E+01 0.835E-04 -.230E-04 0.251E-04 -.327E+02 0.106E+03 0.774E+02 0.341E+02 -.106E+03 -.784E+02 -.161E+01 -.316E+00 0.764E+00 -.358E-04 -.851E-04 -.149E-04 0.270E+02 0.166E+03 -.829E+02 -.272E+02 -.168E+03 0.839E+02 0.219E+00 0.206E+01 -.102E+01 0.140E-04 -.839E-05 -.795E-04 -.611E+02 -.546E+02 -.431E+02 0.593E+02 0.579E+02 0.449E+02 0.168E+01 -.335E+01 -.150E+01 0.287E-04 0.301E-05 -.626E-04 -.457E+02 -.946E+02 -.543E+02 0.440E+02 0.941E+02 0.569E+02 0.178E+01 0.466E+00 -.268E+01 -.265E-04 -.431E-04 0.540E-06 -.220E+03 0.105E+03 0.521E+02 0.222E+03 -.108E+03 -.535E+02 -.202E+01 0.224E+01 0.151E+01 0.136E-04 -.152E-03 -.386E-03 0.441E+02 0.109E+03 0.932E+02 -.460E+02 -.110E+03 -.948E+02 0.188E+01 0.373E+00 0.169E+01 0.400E-03 -.513E-03 -.237E-03 0.610E+02 0.120E+03 -.106E+03 -.624E+02 -.120E+03 0.108E+03 0.147E+01 0.899E-01 -.204E+01 -.521E-03 -.186E-03 -.955E-03 -.756E+02 -.646E+02 0.264E+03 0.112E+03 0.618E+02 -.274E+03 -.360E+02 0.276E+01 0.104E+02 0.728E-04 -.569E-04 0.167E-04 0.900E+02 -.564E+02 -.105E+03 -.968E+02 0.536E+02 0.123E+03 0.671E+01 0.287E+01 -.178E+02 0.769E-04 -.641E-04 0.377E-04 0.723E+02 -.112E+03 0.243E+03 -.385E+02 0.103E+03 -.242E+03 -.338E+02 0.856E+01 -.174E+01 0.186E-04 -.637E-04 -.697E-05 0.241E+03 -.228E+03 -.519E+02 -.226E+03 0.261E+03 0.433E+02 -.158E+02 -.331E+02 0.858E+01 0.232E-04 -.449E-04 0.828E-04 -.444E+02 0.127E+02 0.301E+03 0.278E+02 -.413E+02 -.319E+03 0.166E+02 0.286E+02 0.177E+02 0.579E-04 -.438E-04 -.233E-04 -.228E+03 0.490E+02 -.800E+02 0.233E+03 -.481E+02 0.944E+02 -.423E+01 -.889E+00 -.144E+02 0.191E-05 -.322E-04 -.412E-03 -.924E+02 -.124E+03 0.255E+03 0.818E+02 0.908E+02 -.260E+03 0.106E+02 0.329E+02 0.559E+01 -.114E-04 -.106E-03 -.356E-04 -.316E+03 -.176E+03 -.266E+02 0.343E+03 0.162E+03 0.333E+01 -.265E+02 0.140E+02 0.233E+02 -.807E-04 -.119E-03 -.369E-05 0.133E+02 0.558E+02 -.135E+02 -.136E+02 -.572E+02 0.144E+02 0.466E+00 0.138E+01 -.104E+01 0.280E-04 -.402E-04 -.257E-04 0.106E+03 0.419E+02 -.209E+03 -.105E+03 -.571E+02 0.212E+03 -.104E+01 0.152E+02 -.331E+01 -.321E-04 0.110E-03 -.400E-04 0.473E+02 -.130E+03 0.943E+02 -.638E+02 0.132E+03 -.103E+03 0.162E+02 -.224E+01 0.862E+01 -.609E-04 -.800E-04 -.435E-04 -.560E+02 0.138E+03 0.142E+01 0.549E+02 -.139E+03 -.974E+00 0.119E+01 0.701E+00 -.464E+00 -.194E-05 -.377E-03 -.883E-03 -.800E+02 0.835E+02 -.216E+03 0.668E+02 -.888E+02 0.222E+03 0.131E+02 0.524E+01 -.562E+01 0.252E-03 0.787E-04 -.730E-03 -.787E+02 0.188E+03 0.104E+03 0.648E+02 -.190E+03 -.110E+03 0.140E+02 0.137E+01 0.612E+01 -.178E-03 0.101E-04 -.701E-04 0.454E+02 0.278E+02 -.719E+02 -.471E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.291E-06 0.228E-05 0.107E-04 0.107E+02 -.739E+02 -.428E+02 -.955E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.257E-05 -.121E-04 0.106E-04 0.468E+02 -.465E+02 0.778E+02 -.530E+02 0.498E+02 -.817E+02 0.614E+01 -.337E+01 0.394E+01 0.448E-04 -.259E-04 0.163E-04 0.281E+02 0.635E+02 -.495E+02 -.288E+02 -.658E+02 0.543E+02 0.718E+00 0.229E+01 -.482E+01 0.138E-04 -.808E-05 0.802E-06 -.345E+02 0.603E+02 0.342E+02 0.391E+02 -.622E+02 -.361E+02 -.465E+01 0.190E+01 0.197E+01 0.113E-04 -.123E-04 0.597E-05 0.508E+02 0.584E+02 0.413E+02 -.546E+02 -.601E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 0.136E-04 -.935E-05 0.709E-06 0.729E+02 0.143E+02 0.469E+02 -.768E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.730E-05 0.210E-05 -.112E-04 0.578E+02 0.406E+02 -.475E+02 -.601E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.539E-05 0.922E-06 0.221E-04 0.418E+01 0.677E+02 0.278E+02 -.930E+00 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.122E-04 -.910E-05 -.661E-05 0.656E+02 -.600E+02 0.934E+02 -.702E+02 0.640E+02 -.991E+02 0.459E+01 -.399E+01 0.566E+01 0.241E-05 -.701E-05 -.114E-04 0.114E+03 0.273E+00 -.450E+02 -.122E+03 -.215E+01 0.484E+02 0.736E+01 0.186E+01 -.336E+01 0.360E-05 -.196E-05 0.163E-04 -.812E+01 -.346E+02 0.501E+02 0.915E+01 0.355E+02 -.530E+02 -.106E+01 -.875E+00 0.288E+01 0.911E-05 -.970E-05 0.819E-05 0.114E+02 -.632E+02 -.282E+02 -.114E+02 0.657E+02 0.301E+02 0.526E-01 -.244E+01 -.190E+01 0.771E-05 -.109E-04 0.967E-05 -.637E+01 0.394E+02 -.964E+01 0.788E+01 -.413E+02 0.112E+02 -.152E+01 0.201E+01 -.164E+01 -.309E-05 -.206E-04 -.176E-04 -.294E+01 0.244E+02 0.589E+02 0.305E+01 -.253E+02 -.618E+02 -.230E+00 0.722E+00 0.297E+01 -.308E-05 -.145E-04 0.108E-04 0.285E+02 0.607E+02 -.216E+01 -.305E+02 -.628E+02 0.883E+00 0.195E+01 0.206E+01 0.129E+01 0.106E-04 -.378E-05 -.119E-04 -.135E+02 0.446E+02 -.339E+02 0.160E+02 -.461E+02 0.351E+02 -.249E+01 0.144E+01 -.122E+01 -.100E-04 0.538E-05 -.353E-04 0.878E+02 -.192E+02 -.266E+02 -.945E+02 0.214E+02 0.255E+02 0.672E+01 -.225E+01 0.116E+01 -.398E-04 0.240E-04 -.694E-05 -.172E+02 -.433E+02 -.798E+02 0.206E+02 0.475E+02 0.845E+02 -.339E+01 -.421E+01 -.470E+01 0.117E-04 0.424E-04 0.164E-04 -.404E+02 -.345E+02 0.662E+02 0.463E+02 0.364E+02 -.706E+02 -.579E+01 -.182E+01 0.404E+01 0.110E-04 -.152E-05 -.226E-04 0.126E+02 -.562E+02 -.607E+02 -.121E+02 0.594E+02 0.670E+02 -.726E+00 -.313E+01 -.642E+01 -.118E-04 0.311E-05 0.166E-04 -.219E+02 -.113E+02 -.865E+02 0.213E+02 0.114E+02 0.917E+02 0.758E+00 -.274E-01 -.523E+01 -.446E-05 0.174E-04 -.161E-04 -.966E+02 0.159E+02 -.750E+01 0.102E+03 -.177E+02 0.668E+01 -.495E+01 0.190E+01 0.868E+00 -.192E-04 0.467E-05 -.145E-04 -.388E+02 -.630E+02 0.777E+02 0.418E+02 0.698E+02 -.807E+02 -.305E+01 -.676E+01 0.305E+01 0.108E-04 0.881E-05 -.146E-04 0.113E+02 -.699E+01 -.857E+02 -.113E+02 0.612E+01 0.911E+02 0.339E+00 0.105E+01 -.531E+01 -.163E-04 0.313E-04 -.689E-05 0.269E+02 0.279E+02 -.104E+01 -.298E+02 -.322E+02 -.125E+01 0.265E+01 0.428E+01 0.238E+01 -.200E-05 -.506E-05 -.170E-04 0.385E+02 -.697E+02 -.982E+01 -.409E+02 0.742E+02 0.877E+01 0.245E+01 -.457E+01 0.117E+01 -.259E-05 0.957E-05 -.562E-06 0.103E+02 -.829E+02 0.141E+02 -.105E+02 0.878E+02 -.162E+02 0.174E+00 -.493E+01 0.213E+01 -.145E-05 -.260E-04 0.136E-04 0.322E+01 -.368E+02 -.737E+02 -.299E+01 0.373E+02 0.790E+02 -.224E+00 -.564E+00 -.533E+01 -.229E-05 -.805E-05 0.129E-04 0.611E+02 -.170E+02 -.118E+00 -.659E+02 0.147E+02 -.988E+00 0.475E+01 0.231E+01 0.110E+01 0.101E-04 -.428E-05 0.966E-05 -.364E+02 -.897E+02 0.873E+02 0.384E+02 0.960E+02 -.924E+02 -.203E+01 -.629E+01 0.505E+01 -.339E-05 -.164E-04 -.165E-04 -.384E+02 -.908E+02 -.713E+02 0.387E+02 0.969E+02 0.770E+02 -.324E+00 -.605E+01 -.572E+01 -.973E-05 -.106E-04 0.159E-04 -.491E+02 0.155E+02 0.522E+02 0.498E+02 -.157E+02 -.553E+02 -.723E+00 0.143E+00 0.300E+01 -.152E-04 -.624E-04 -.103E-05 -.738E+02 0.261E+02 -.192E+02 0.763E+02 -.270E+02 0.210E+02 -.244E+01 0.824E+00 -.172E+01 0.262E-04 -.236E-04 -.115E-03 0.354E+02 0.475E+02 0.134E+01 -.381E+02 -.489E+02 -.350E+00 0.263E+01 0.134E+01 -.992E+00 0.938E-04 -.218E-04 -.622E-04 0.463E+01 0.331E+01 0.549E+02 -.518E+01 -.149E+01 -.575E+02 0.544E+00 -.180E+01 0.250E+01 0.563E-04 -.101E-03 0.500E-04 0.309E+02 -.218E+00 -.322E+02 -.331E+02 0.222E+01 0.324E+02 0.232E+01 -.202E+01 -.216E+00 -.989E-04 0.161E-04 -.125E-03 0.159E+02 0.599E+02 -.260E+02 -.170E+02 -.628E+02 0.264E+02 0.111E+01 0.286E+01 -.393E+00 -.614E-04 -.823E-04 -.147E-03 -.307E+02 -.574E+02 -.569E+02 0.320E+02 0.644E+02 0.586E+02 -.129E+01 -.690E+01 -.171E+01 0.779E-04 0.386E-03 0.346E-04 -.779E+02 0.582E+02 -.460E+02 0.837E+02 -.624E+02 0.475E+02 -.569E+01 0.418E+01 -.152E+01 0.328E-03 -.231E-03 0.588E-05 -.718E+02 0.123E+02 0.651E+02 0.769E+02 -.107E+02 -.698E+02 -.514E+01 -.155E+01 0.474E+01 -.248E-03 -.601E-04 0.228E-03 -.365E+02 0.840E+02 -.327E+02 0.384E+02 -.893E+02 0.369E+02 -.195E+01 0.535E+01 -.431E+01 -.107E-03 0.261E-03 -.209E-03 ----------------------------------------------------------------------------------------------- 0.356E+02 -.555E+02 -.325E+02 0.355E-13 -.270E-12 0.142E-12 -.356E+02 0.555E+02 0.325E+02 0.274E-03 -.188E-02 -.425E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63252 10.51556 5.03595 -0.006602 0.001562 0.000809 8.19138 7.91181 4.30365 0.001022 -0.001832 0.002589 4.28525 9.09118 3.55480 0.003318 0.003430 -0.002465 19.21493 12.81610 7.15414 0.117641 -0.028024 -0.012147 16.40012 11.68083 7.28264 0.119686 -0.101803 0.007608 17.67626 15.54194 7.15159 0.001778 -0.002938 -0.002435 8.25058 9.77609 4.40924 -0.038021 -0.017790 -0.029904 5.23279 10.68506 3.82114 -0.006492 0.008307 -0.001746 10.98928 10.76319 5.54549 -0.030784 -0.052637 0.008988 13.61916 9.45182 5.51394 -0.200347 -0.163276 -0.250695 11.41738 8.41066 7.42320 -0.018720 0.044987 0.026676 18.05501 11.54228 6.45950 -0.092636 -0.014812 0.227562 19.10751 14.53892 6.47890 0.070184 0.032843 0.005334 18.90059 8.46529 6.38064 0.001940 -0.003573 0.047738 16.95181 6.44177 5.32504 0.020704 -0.014843 0.047854 16.79809 7.35943 8.25173 0.027141 0.031024 0.045584 8.62728 10.43588 2.94076 -0.002310 -0.011908 -0.007233 9.44494 10.18494 5.47315 -0.035121 0.041574 0.025414 5.96714 11.20499 2.40737 -0.003797 0.009235 0.001236 4.17097 11.90624 4.22577 -0.002149 -0.006014 0.008595 17.90057 11.69625 4.81638 -0.025570 0.010652 0.079779 18.59104 10.02503 6.79705 0.115154 0.045672 -0.007413 18.97631 14.31675 4.82344 0.015211 0.002224 -0.006614 20.53332 15.36544 6.71485 0.032842 0.069542 -0.029751 12.00924 9.49003 6.17695 0.119016 -0.000337 -0.154016 10.54786 9.17300 8.70288 -0.003103 -0.007559 0.002766 14.12965 11.09739 5.49461 -0.233342 0.071664 0.194299 17.53761 7.42793 6.65423 0.004285 -0.007995 -0.023724 17.85982 7.73632 9.55146 -0.076373 -0.034457 -0.033425 17.99953 5.18644 4.76210 0.033575 -0.011684 0.009491 6.28397 9.94335 5.91304 -0.000306 0.002288 -0.001653 6.86820 11.53234 5.39814 0.001655 -0.003368 -0.004488 7.86236 10.83993 2.47987 -0.002342 -0.000206 -0.004645 8.03633 7.45178 5.29112 -0.003819 -0.003899 -0.000012 9.14285 7.53078 3.90216 -0.003786 -0.001183 0.001572 7.38796 7.57045 3.63297 0.000662 0.001700 0.001383 3.48974 9.21537 2.80400 0.000260 0.002843 -0.000747 3.81896 8.73671 4.48771 -0.000907 0.004842 -0.001721 4.95690 8.29459 3.20071 -0.003571 -0.004709 -0.001250 5.41067 11.66429 1.75857 -0.002222 -0.000427 0.004005 3.31933 11.65930 4.61671 0.002823 -0.009135 0.000727 11.48156 11.15824 4.20015 -0.040410 -0.005682 -0.033812 10.96167 11.93617 6.46601 0.004674 0.015684 0.005278 14.38776 8.45248 6.33303 -0.009930 0.132988 -0.083364 13.72503 9.08013 4.06836 -0.117928 -0.183671 0.043030 10.47977 7.43213 6.81353 -0.066390 -0.085302 0.013420 12.60982 7.73361 8.00317 0.002954 -0.014827 0.013374 9.60049 9.50421 8.53235 0.017411 0.002429 0.018000 11.03067 9.78335 9.35935 -0.027416 -0.010604 -0.015033 14.94625 11.34029 4.94281 0.117415 0.066734 -0.329678 14.24132 11.53216 6.41036 -0.248605 0.079073 -0.137712 19.05182 12.82948 8.24458 0.099428 0.021196 0.014429 20.22874 12.43601 6.96949 0.260501 0.101399 0.052409 18.28021 12.53084 4.46712 -0.041481 0.009724 0.003233 16.34821 11.48156 8.35950 0.267236 0.184576 0.111478 15.87509 10.84956 6.80882 -0.233413 -0.087699 0.091899 15.88703 12.62494 7.03687 0.031234 -0.091505 0.110631 17.65311 16.55085 6.71085 0.004887 -0.007111 -0.002199 17.73709 15.65358 8.24573 0.006978 -0.001988 -0.004575 16.71330 15.06070 6.92432 -0.000151 -0.005915 -0.004893 19.21382 15.06556 4.25425 -0.001803 0.006608 -0.022710 20.54209 16.06390 7.38562 0.011476 0.040130 0.015762 19.24403 8.37133 4.93073 0.009951 -0.019468 -0.036870 20.07546 8.06531 7.20476 0.023464 -0.033356 0.001333 15.69978 5.80430 5.81954 -0.016010 -0.014386 0.000822 16.70660 7.30036 4.13549 -0.009075 0.024309 -0.038868 15.68685 8.35013 8.35735 0.024024 -0.016337 0.021302 16.28149 5.97218 8.42738 -0.001663 -0.018245 -0.004250 18.05031 8.70687 9.78016 0.013480 0.052751 0.014214 18.66668 7.15478 9.75350 0.075927 -0.040196 0.024449 18.74093 5.41156 4.10103 -0.035626 -0.015936 0.026111 18.28809 4.43203 5.38328 -0.017717 0.034645 -0.041134 ----------------------------------------------------------------------------------- total drift: 0.057964 -0.028502 0.037160 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0843923699 eV energy without entropy= -383.1357546561 energy(sigma->0) = -383.10151313 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.506 0.013 2.193 5 0.675 1.521 0.018 2.213 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.335 1.962 8 0.672 0.958 0.317 1.947 9 0.679 0.961 0.266 1.906 10 0.681 0.989 0.239 1.909 11 0.680 0.985 0.237 1.902 12 0.667 0.973 0.344 1.985 13 0.672 0.962 0.320 1.954 14 0.674 0.967 0.275 1.916 15 0.679 0.981 0.236 1.896 16 0.680 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.980 0.004 4.218 23 1.242 2.953 0.010 4.205 24 1.245 2.945 0.010 4.201 25 0.974 2.197 0.006 3.177 26 0.963 2.234 0.014 3.211 27 0.975 2.229 0.015 3.219 28 0.975 2.195 0.006 3.175 29 0.961 2.243 0.014 3.218 30 0.964 2.231 0.014 3.209 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 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.151 0.001 0.000 0.152 46 0.153 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.162 0.004 0.000 0.166 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.162 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.164 0.002 0.000 0.166 57 0.162 0.002 0.000 0.164 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 0.153 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 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.83 3.05 92.01 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 724.994 User time (sec): 650.250 System time (sec): 74.744 Elapsed time (sec): 726.524 Maximum memory used (kb): 1305676. Average memory used (kb): N/A Minor page faults: 406858 Major page faults: 0 Voluntary context switches: 13221