vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:12:04 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 1.11 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 0.641 0.641 0.477- 53 1.09 52 1.10 12 1.84 13 1.85 5 0.548 0.585 0.488- 56 1.09 57 1.10 55 1.10 12 1.86 6 0.589 0.777 0.477- 60 1.10 59 1.10 58 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 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.366 0.538 0.370- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.454 0.472 0.367- 45 1.49 44 1.50 27 1.73 25 1.75 11 0.381 0.420 0.495- 46 1.48 47 1.49 26 1.72 25 1.74 12 0.603 0.577 0.430- 22 1.64 21 1.65 4 1.84 5 1.86 13 0.637 0.727 0.432- 24 1.66 23 1.67 4 1.85 6 1.87 14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.565 0.322 0.355- 66 1.48 65 1.49 30 1.73 28 1.75 16 0.560 0.368 0.550- 68 1.49 67 1.50 29 1.71 28 1.77 17 0.288 0.522 0.196- 33 0.98 7 1.65 18 0.315 0.509 0.365- 7 1.65 9 1.65 19 0.199 0.560 0.161- 40 0.97 8 1.68 20 0.139 0.595 0.282- 41 0.97 8 1.67 21 0.596 0.585 0.321- 54 0.98 12 1.65 22 0.620 0.501 0.453- 14 1.64 12 1.64 23 0.632 0.716 0.321- 61 0.97 13 1.67 24 0.684 0.768 0.447- 62 0.97 13 1.66 25 0.400 0.474 0.413- 11 1.74 10 1.75 9 1.75 26 0.352 0.459 0.581- 49 1.02 48 1.02 11 1.72 27 0.469 0.555 0.363- 51 1.02 50 1.03 10 1.73 28 0.584 0.371 0.443- 14 1.74 15 1.75 16 1.77 29 0.595 0.387 0.636- 70 1.01 69 1.01 16 1.71 30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73 31 0.210 0.497 0.394- 1 1.10 32 0.229 0.577 0.360- 1 1.11 33 0.262 0.542 0.166- 17 0.98 34 0.268 0.373 0.353- 2 1.10 35 0.305 0.376 0.260- 2 1.10 36 0.246 0.378 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 0.214- 3 1.10 40 0.181 0.583 0.118- 19 0.97 41 0.111 0.583 0.308- 20 0.97 42 0.383 0.558 0.280- 9 1.48 43 0.366 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 1.49 46 0.350 0.372 0.454- 11 1.48 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 1.03 51 0.472 0.577 0.424- 27 1.02 52 0.635 0.641 0.549- 4 1.10 53 0.674 0.622 0.464- 4 1.09 54 0.609 0.626 0.298- 21 0.98 55 0.545 0.574 0.559- 5 1.10 56 0.533 0.542 0.457- 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 0.549- 6 1.10 60 0.557 0.753 0.461- 6 1.10 61 0.640 0.753 0.283- 23 0.97 62 0.685 0.803 0.492- 24 0.97 63 0.641 0.419 0.328- 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 1.48 67 0.523 0.418 0.557- 16 1.50 68 0.543 0.299 0.562- 16 1.49 69 0.601 0.435 0.652- 29 1.01 70 0.622 0.358 0.650- 29 1.01 71 0.625 0.271 0.273- 30 1.02 72 0.609 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) 0.221253370 0.525750320 0.335976110 0.273207270 0.395561520 0.287170400 0.142994230 0.454525380 0.237246600 0.640540670 0.640980890 0.476653090 0.547990100 0.585240430 0.487777230 0.589058630 0.777118890 0.476514340 0.275187000 0.488797160 0.294267990 0.174604250 0.534197920 0.254988990 0.366488730 0.538258630 0.369868430 0.453569270 0.471966130 0.366999610 0.380713440 0.420449680 0.495235310 0.602666650 0.577440120 0.430318630 0.636751400 0.726938690 0.431617360 0.629892550 0.423301300 0.425216230 0.564903420 0.322238090 0.354851870 0.559873180 0.367986670 0.550221810 0.287707690 0.521708240 0.196294280 0.315013450 0.509228410 0.365083720 0.199077370 0.560278390 0.160735520 0.139190370 0.595225010 0.282008600 0.596295300 0.584991390 0.321213430 0.619535210 0.501110650 0.452804310 0.632407750 0.715826880 0.321303750 0.684267370 0.768266770 0.447378880 0.400010680 0.474291620 0.412580650 0.351748230 0.458577490 0.580506410 0.468526430 0.555365820 0.362868200 0.584377620 0.371310520 0.443004750 0.595221690 0.386847150 0.636362810 0.599769880 0.259262730 0.317073090 0.209626620 0.497132030 0.394448070 0.229116240 0.576608530 0.360121960 0.262251160 0.541966390 0.165564680 0.268036850 0.372544320 0.352974150 0.304917460 0.376479850 0.260425060 0.246424390 0.378499660 0.242469570 0.116485130 0.460754810 0.187190590 0.127451300 0.436812700 0.299454420 0.165383550 0.414701770 0.213647730 0.180506530 0.583188090 0.117505310 0.110806800 0.582918300 0.308053430 0.382873780 0.557883890 0.280385420 0.365561130 0.596708440 0.431283820 0.479749670 0.422945210 0.422235190 0.457718500 0.453670710 0.270764220 0.349562000 0.371704160 0.454487030 0.420483580 0.386694200 0.533693680 0.320132230 0.475197470 0.569027990 0.367854280 0.489172610 0.624258480 0.497786660 0.566704730 0.329888550 0.472059550 0.576776200 0.423830220 0.634854380 0.641459930 0.549242700 0.674124510 0.621864320 0.464321290 0.609111530 0.626398230 0.297684350 0.545200620 0.574244960 0.559367520 0.532605710 0.541706750 0.456549490 0.529962580 0.630855510 0.469332420 0.588270380 0.827588870 0.447111390 0.591069260 0.782717170 0.549458590 0.556952640 0.753098920 0.461374830 0.640299920 0.753295450 0.283356570 0.684575520 0.803231950 0.492116970 0.641292590 0.418635730 0.328494750 0.669014540 0.403373730 0.480060070 0.523202860 0.290286970 0.387714120 0.556734640 0.364990940 0.275617600 0.522738550 0.417575600 0.557175750 0.542543090 0.298606200 0.561582620 0.601494820 0.435201570 0.651714470 0.621986570 0.357874400 0.649962680 0.624573590 0.270653190 0.273031190 0.609438930 0.221535610 0.358686800 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) 0.22125337 0.52575032 0.33597611 0.27320727 0.39556152 0.28717040 0.14299423 0.45452538 0.23724660 0.64054067 0.64098089 0.47665309 0.54799010 0.58524043 0.48777723 0.58905863 0.77711889 0.47651434 0.27518700 0.48879716 0.29426799 0.17460425 0.53419792 0.25498899 0.36648873 0.53825863 0.36986843 0.45356927 0.47196613 0.36699961 0.38071344 0.42044968 0.49523531 0.60266665 0.57744012 0.43031863 0.63675140 0.72693869 0.43161736 0.62989255 0.42330130 0.42521623 0.56490342 0.32223809 0.35485187 0.55987318 0.36798667 0.55022181 0.28770769 0.52170824 0.19629428 0.31501345 0.50922841 0.36508372 0.19907737 0.56027839 0.16073552 0.13919037 0.59522501 0.28200860 0.59629530 0.58499139 0.32121343 0.61953521 0.50111065 0.45280431 0.63240775 0.71582688 0.32130375 0.68426737 0.76826677 0.44737888 0.40001068 0.47429162 0.41258065 0.35174823 0.45857749 0.58050641 0.46852643 0.55536582 0.36286820 0.58437762 0.37131052 0.44300475 0.59522169 0.38684715 0.63636281 0.59976988 0.25926273 0.31707309 0.20962662 0.49713203 0.39444807 0.22911624 0.57660853 0.36012196 0.26225116 0.54196639 0.16556468 0.26803685 0.37254432 0.35297415 0.30491746 0.37647985 0.26042506 0.24642439 0.37849966 0.24246957 0.11648513 0.46075481 0.18719059 0.12745130 0.43681270 0.29945442 0.16538355 0.41470177 0.21364773 0.18050653 0.58318809 0.11750531 0.11080680 0.58291830 0.30805343 0.38287378 0.55788389 0.28038542 0.36556113 0.59670844 0.43128382 0.47974967 0.42294521 0.42223519 0.45771850 0.45367071 0.27076422 0.34956200 0.37170416 0.45448703 0.42048358 0.38669420 0.53369368 0.32013223 0.47519747 0.56902799 0.36785428 0.48917261 0.62425848 0.49778666 0.56670473 0.32988855 0.47205955 0.57677620 0.42383022 0.63485438 0.64145993 0.54924270 0.67412451 0.62186432 0.46432129 0.60911153 0.62639823 0.29768435 0.54520062 0.57424496 0.55936752 0.53260571 0.54170675 0.45654949 0.52996258 0.63085551 0.46933242 0.58827038 0.82758887 0.44711139 0.59106926 0.78271717 0.54945859 0.55695264 0.75309892 0.46137483 0.64029992 0.75329545 0.28335657 0.68457552 0.80323195 0.49211697 0.64129259 0.41863573 0.32849475 0.66901454 0.40337373 0.48006007 0.52320286 0.29028697 0.38771412 0.55673464 0.36499094 0.27561760 0.52273855 0.41757560 0.55717575 0.54254309 0.29860620 0.56158262 0.60149482 0.43520157 0.65171447 0.62198657 0.35787440 0.64996268 0.62457359 0.27065319 0.27303119 0.60943893 0.22153561 0.35868680 position of ions in cartesian coordinates (Angst): 6.63760110 10.51500640 5.03964165 8.19621810 7.91123040 4.30755600 4.28982690 9.09050760 3.55869900 19.21622010 12.81961780 7.14979635 16.43970300 11.70480860 7.31665845 17.67175890 15.54237780 7.14771510 8.25561000 9.77594320 4.41401985 5.23812750 10.68395840 3.82483485 10.99466190 10.76517260 5.54802645 13.60707810 9.43932260 5.50499415 11.42140320 8.40899360 7.42852965 18.07999950 11.54880240 6.45477945 19.10254200 14.53877380 6.47426040 18.89677650 8.46602600 6.37824345 16.94710260 6.44476180 5.32277805 16.79619540 7.35973340 8.25332715 8.63123070 10.43416480 2.94441420 9.45040350 10.18456820 5.47625580 5.97232110 11.20556780 2.41103280 4.17571110 11.90450020 4.23012900 17.88885900 11.69982780 4.81820145 18.58605630 10.02221300 6.79206465 18.97223250 14.31653760 4.81955625 20.52802110 15.36533540 6.71068320 12.00032040 9.48583240 6.18870975 10.55244690 9.17154980 8.70759615 14.05579290 11.10731640 5.44302300 17.53132860 7.42621040 6.64507125 17.85665070 7.73694300 9.54544215 17.99309640 5.18525460 4.75609635 6.28879860 9.94264060 5.91672105 6.87348720 11.53217060 5.40182940 7.86753480 10.83932780 2.48347020 8.04110550 7.45088640 5.29461225 9.14752380 7.52959700 3.90637590 7.39273170 7.56999320 3.63704355 3.49455390 9.21509620 2.80785885 3.82353900 8.73625400 4.49181630 4.96150650 8.29403540 3.20471595 5.41519590 11.66376180 1.76257965 3.32420400 11.65836600 4.62080145 11.48621340 11.15767780 4.20578130 10.96683390 11.93416880 6.46925730 14.39249010 8.45890420 6.33352785 13.73155500 9.07341420 4.06146330 10.48686000 7.43408320 6.81730545 12.61450740 7.73388400 8.00540520 9.60396690 9.50394940 8.53541985 11.03562840 9.78345220 9.36387720 14.93359980 11.33409460 4.94832825 14.16178650 11.53552400 6.35745330 19.04563140 12.82919860 8.23864050 20.22373530 12.43728640 6.96481935 18.27334590 12.52796460 4.46526525 16.35601860 11.48489920 8.39051280 15.97817130 10.83413500 6.84824235 15.89887740 12.61711020 7.03998630 17.64811140 16.55177740 6.70667085 17.73207780 15.65434340 8.24187885 16.70857920 15.06197840 6.92062245 19.20899760 15.06590900 4.25034855 20.53726560 16.06463900 7.38175455 19.23877770 8.37271460 4.92742125 20.07043620 8.06747460 7.20090105 15.69608580 5.80573940 5.81571180 16.70203920 7.29981880 4.13426400 15.68215650 8.35151200 8.35763625 16.27629270 5.97212400 8.42373930 18.04484460 8.70403140 9.77571705 18.65959710 7.15748800 9.74944020 18.73720770 5.41306380 4.09546785 18.28316790 4.43071220 5.38030200 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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 2383 Maximum index for augmentation-charges 1436 (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) : 0.1452626E+04 (-0.4425937E+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 = 15335.92500405 -Hartree energ DENC = -20848.61231899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60576933 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02326468 eigenvalues EBANDS = -1105.11902064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.62612126 eV energy without entropy = 1452.64938594 energy(sigma->0) = 1452.63387615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222893E+04 (-0.1147420E+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 = 15335.92500405 -Hartree energ DENC = -20848.61231899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60576933 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05532543 eigenvalues EBANDS = -2328.09085767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.73287434 eV energy without entropy = 229.67754891 energy(sigma->0) = 229.71443253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5903285E+03 (-0.5867998E+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 = 15335.92500405 -Hartree energ DENC = -20848.61231899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60576933 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02443788 eigenvalues EBANDS = -2918.38851509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.59567063 eV energy without entropy = -360.62010851 energy(sigma->0) = -360.60381659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7219972E+02 (-0.7191951E+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 = 15335.92500405 -Hartree energ DENC = -20848.61231899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60576933 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03651190 eigenvalues EBANDS = -2990.60031330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.79539483 eV energy without entropy = -432.83190672 energy(sigma->0) = -432.80756546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1644359E+01 (-0.1641593E+01) number of electron 184.0000040 magnetization augmentation part 8.2775626 magnetization Broyden mixing: rms(total) = 0.42717E+01 rms(broyden)= 0.42692E+01 rms(prec ) = 0.44312E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -20848.61231899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.60576933 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03697975 eigenvalues EBANDS = -2992.24513969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.43975336 eV energy without entropy = -434.47673311 energy(sigma->0) = -434.45207994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586656E+02 (-0.1477280E+02) number of electron 184.0000033 magnetization augmentation part 6.3851182 magnetization Broyden mixing: rms(total) = 0.20858E+01 rms(broyden)= 0.20851E+01 rms(prec ) = 0.21239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1544 1.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21276.72897674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.82617949 PAW double counting = 10157.19063523 -10011.70678715 entropy T*S EENTRO = 0.03018537 eigenvalues EBANDS = -2538.35113773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.57319188 eV energy without entropy = -388.60337725 energy(sigma->0) = -388.58325367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3469182E+01 (-0.1303097E+01) number of electron 184.0000032 magnetization augmentation part 6.0955550 magnetization Broyden mixing: rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10650E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 1.2926 1.2926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21420.07606419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.00857482 PAW double counting = 15113.20880366 -14968.45819410 entropy T*S EENTRO = 0.01477955 eigenvalues EBANDS = -2398.96861890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.10400951 eV energy without entropy = -385.11878906 energy(sigma->0) = -385.10893602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1461166E+01 (-0.1839201E+00) number of electron 184.0000032 magnetization augmentation part 6.1898277 magnetization Broyden mixing: rms(total) = 0.42135E+00 rms(broyden)= 0.42131E+00 rms(prec ) = 0.44022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4887 2.3038 1.0811 1.0811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21494.55502081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.98632727 PAW double counting = 17377.26502052 -17232.72936839 entropy T*S EENTRO = 0.03440890 eigenvalues EBANDS = -2326.81092053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64284339 eV energy without entropy = -383.67725229 energy(sigma->0) = -383.65431303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5507845E+00 (-0.7491030E-01) number of electron 184.0000032 magnetization augmentation part 6.1622734 magnetization Broyden mixing: rms(total) = 0.10048E+00 rms(broyden)= 0.10035E+00 rms(prec ) = 0.12131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 2.3152 1.0120 1.0120 1.0259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21580.50402190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19534650 PAW double counting = 19089.57978629 -18945.35502612 entropy T*S EENTRO = 0.03458802 eigenvalues EBANDS = -2244.20944133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09205889 eV energy without entropy = -383.12664691 energy(sigma->0) = -383.10358823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6002220E-01 (-0.1541169E-01) number of electron 184.0000031 magnetization augmentation part 6.1526897 magnetization Broyden mixing: rms(total) = 0.76267E-01 rms(broyden)= 0.76201E-01 rms(prec ) = 0.92981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 2.2599 1.3741 1.0394 1.0394 0.6630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21598.73002654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64233333 PAW double counting = 19135.08874080 -18990.83128670 entropy T*S EENTRO = 0.04177411 eigenvalues EBANDS = -2226.41028134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03203669 eV energy without entropy = -383.07381080 energy(sigma->0) = -383.04596139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2745521E-01 (-0.2840993E-02) number of electron 184.0000031 magnetization augmentation part 6.1488608 magnetization Broyden mixing: rms(total) = 0.50263E-01 rms(broyden)= 0.50229E-01 rms(prec ) = 0.67503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3095 2.1065 2.1065 1.1125 1.1125 0.7905 0.6285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21613.35719443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.87512414 PAW double counting = 19127.93141241 -18983.61803064 entropy T*S EENTRO = 0.04138103 eigenvalues EBANDS = -2212.04398364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00458148 eV energy without entropy = -383.04596250 energy(sigma->0) = -383.01837515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2624991E-01 (-0.1351580E-02) number of electron 184.0000032 magnetization augmentation part 6.1506889 magnetization Broyden mixing: rms(total) = 0.30247E-01 rms(broyden)= 0.30202E-01 rms(prec ) = 0.44880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 2.4927 2.4927 1.1034 1.1034 0.8951 0.8477 0.5180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21633.13915114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19250672 PAW double counting = 19122.86028978 -18978.48877202 entropy T*S EENTRO = 0.04210449 eigenvalues EBANDS = -2192.61201905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97833157 eV energy without entropy = -383.02043605 energy(sigma->0) = -382.99236640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1065205E-01 (-0.1477377E-02) number of electron 184.0000031 magnetization augmentation part 6.1471330 magnetization Broyden mixing: rms(total) = 0.18791E-01 rms(broyden)= 0.18775E-01 rms(prec ) = 0.30041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 2.7921 2.6605 1.0863 1.0863 1.0189 1.0189 0.8179 0.4989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21651.91722563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49697243 PAW double counting = 19118.68687948 -18974.28311462 entropy T*S EENTRO = 0.04198407 eigenvalues EBANDS = -2174.15988490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96767952 eV energy without entropy = -383.00966359 energy(sigma->0) = -382.98167421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3568931E-02 (-0.1024143E-02) number of electron 184.0000031 magnetization augmentation part 6.1444524 magnetization Broyden mixing: rms(total) = 0.14896E-01 rms(broyden)= 0.14879E-01 rms(prec ) = 0.22094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4118 3.2785 2.5717 1.3568 1.3568 1.0067 1.0067 0.8216 0.8216 0.4856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21665.75029156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65723364 PAW double counting = 19095.35986825 -18950.93975918 entropy T*S EENTRO = 0.04134640 eigenvalues EBANDS = -2160.50635565 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97124845 eV energy without entropy = -383.01259485 energy(sigma->0) = -382.98503058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1099637E-01 (-0.6674995E-03) number of electron 184.0000031 magnetization augmentation part 6.1441690 magnetization Broyden mixing: rms(total) = 0.16174E-01 rms(broyden)= 0.16140E-01 rms(prec ) = 0.20185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3784 3.6371 2.4763 1.4099 1.1840 1.1840 1.0414 1.0414 0.6620 0.6620 0.4856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21676.71005722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74066520 PAW double counting = 19072.07540627 -18927.64735511 entropy T*S EENTRO = 0.04117560 eigenvalues EBANDS = -2149.64878920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98224482 eV energy without entropy = -383.02342041 energy(sigma->0) = -382.99597002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.4023632E-02 (-0.3989729E-03) number of electron 184.0000031 magnetization augmentation part 6.1442732 magnetization Broyden mixing: rms(total) = 0.13521E-01 rms(broyden)= 0.13465E-01 rms(prec ) = 0.16849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 4.2560 2.3279 2.3279 1.0953 1.0953 1.1512 1.1512 0.9339 0.6849 0.4905 0.4250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21680.64650754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77302092 PAW double counting = 19071.13654190 -18926.70491436 entropy T*S EENTRO = 0.04029128 eigenvalues EBANDS = -2145.75141031 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98626845 eV energy without entropy = -383.02655973 energy(sigma->0) = -382.99969888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9623165E-02 (-0.3451321E-03) number of electron 184.0000031 magnetization augmentation part 6.1440762 magnetization Broyden mixing: rms(total) = 0.92537E-02 rms(broyden)= 0.92067E-02 rms(prec ) = 0.11286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5521 5.4063 2.5698 2.3353 1.3042 1.2168 1.2168 1.0619 1.0619 0.8582 0.7312 0.4878 0.3753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21686.93789767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81093759 PAW double counting = 19069.39610040 -18924.96509042 entropy T*S EENTRO = 0.04050822 eigenvalues EBANDS = -2139.50715938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99589161 eV energy without entropy = -383.03639984 energy(sigma->0) = -383.00939435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9049758E-02 (-0.1355566E-03) number of electron 184.0000031 magnetization augmentation part 6.1439040 magnetization Broyden mixing: rms(total) = 0.44331E-02 rms(broyden)= 0.44102E-02 rms(prec ) = 0.56753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6027 6.1198 2.7339 2.3622 1.6039 1.2410 1.2410 1.1003 1.1003 0.8822 0.8220 0.7716 0.4873 0.3699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21690.64206959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.81358414 PAW double counting = 19068.93647257 -18924.50268944 entropy T*S EENTRO = 0.03988832 eigenvalues EBANDS = -2135.81683702 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00494137 eV energy without entropy = -383.04482969 energy(sigma->0) = -383.01823748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6744495E-02 (-0.6394505E-04) number of electron 184.0000031 magnetization augmentation part 6.1441705 magnetization Broyden mixing: rms(total) = 0.27252E-02 rms(broyden)= 0.27230E-02 rms(prec ) = 0.35284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6212 6.4925 3.0696 2.4254 1.8440 1.0927 1.0927 1.1446 1.1446 1.0276 1.0276 0.7392 0.7392 0.4874 0.3698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21692.02037989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80769700 PAW double counting = 19072.06124886 -18927.62691827 entropy T*S EENTRO = 0.03980337 eigenvalues EBANDS = -2134.43984658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01168587 eV energy without entropy = -383.05148923 energy(sigma->0) = -383.02495365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5463733E-02 (-0.3358312E-04) number of electron 184.0000031 magnetization augmentation part 6.1436947 magnetization Broyden mixing: rms(total) = 0.24187E-02 rms(broyden)= 0.24136E-02 rms(prec ) = 0.29155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6772 7.1571 3.5665 2.3951 2.1238 1.1418 1.1418 1.2058 1.2058 0.9966 0.9966 0.8266 0.8266 0.7158 0.4875 0.3703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21692.78526169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.80328419 PAW double counting = 19078.73009881 -18934.29724493 entropy T*S EENTRO = 0.03978564 eigenvalues EBANDS = -2133.67452127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01714960 eV energy without entropy = -383.05693524 energy(sigma->0) = -383.03041148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2571839E-02 (-0.1389838E-04) number of electron 184.0000031 magnetization augmentation part 6.1438006 magnetization Broyden mixing: rms(total) = 0.13789E-02 rms(broyden)= 0.13781E-02 rms(prec ) = 0.17067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7298 7.6377 3.9526 2.3928 2.3928 1.3285 1.3285 1.0760 1.0760 1.1497 1.0304 1.0304 0.8402 0.8402 0.7434 0.4875 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.12316340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79705291 PAW double counting = 19080.84824580 -18936.41485084 entropy T*S EENTRO = 0.03968803 eigenvalues EBANDS = -2133.33340358 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01972144 eV energy without entropy = -383.05940947 energy(sigma->0) = -383.03295078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1915567E-02 (-0.1046602E-04) number of electron 184.0000031 magnetization augmentation part 6.1438898 magnetization Broyden mixing: rms(total) = 0.95572E-03 rms(broyden)= 0.95270E-03 rms(prec ) = 0.11347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7434 7.8714 4.3105 2.5409 2.5409 1.5971 1.0839 1.0839 1.2076 1.2076 0.9593 0.9593 0.9349 0.9349 0.7744 0.7744 0.4874 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.20682090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79184979 PAW double counting = 19080.36229457 -18935.92820853 entropy T*S EENTRO = 0.03959792 eigenvalues EBANDS = -2133.24705951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02163701 eV energy without entropy = -383.06123492 energy(sigma->0) = -383.03483631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.7082430E-03 (-0.2389215E-05) number of electron 184.0000031 magnetization augmentation part 6.1438290 magnetization Broyden mixing: rms(total) = 0.50041E-03 rms(broyden)= 0.50022E-03 rms(prec ) = 0.64311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7905 8.1266 4.8768 2.6507 2.6507 1.4339 1.4339 1.2911 1.2911 1.0781 1.0781 1.0196 1.0196 0.9597 0.8593 0.8593 0.7432 0.4874 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.27349500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79134556 PAW double counting = 19079.60963291 -18935.17561719 entropy T*S EENTRO = 0.03958847 eigenvalues EBANDS = -2133.18050966 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02234525 eV energy without entropy = -383.06193372 energy(sigma->0) = -383.03554141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5014605E-03 (-0.2723029E-05) number of electron 184.0000031 magnetization augmentation part 6.1436938 magnetization Broyden mixing: rms(total) = 0.56162E-03 rms(broyden)= 0.56126E-03 rms(prec ) = 0.62733E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7740 8.1154 5.2946 2.7728 2.6273 1.6659 1.5242 1.0621 1.0621 1.2359 1.1206 1.1206 0.9957 0.9957 0.8703 0.8703 0.7575 0.7575 0.4874 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.34148075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79220343 PAW double counting = 19079.39993398 -18934.96625637 entropy T*S EENTRO = 0.03958657 eigenvalues EBANDS = -2133.11354322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02284671 eV energy without entropy = -383.06243328 energy(sigma->0) = -383.03604223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1303713E-03 (-0.2608196E-06) number of electron 184.0000031 magnetization augmentation part 6.1437048 magnetization Broyden mixing: rms(total) = 0.35460E-03 rms(broyden)= 0.35456E-03 rms(prec ) = 0.41185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8034 8.3613 5.4178 3.0436 2.5133 1.9645 1.5967 1.1691 1.1691 1.3269 1.1220 1.1220 1.0481 1.0481 0.9385 0.9385 0.8421 0.8421 0.7463 0.4874 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.34615867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79178618 PAW double counting = 19079.13430087 -18934.70058807 entropy T*S EENTRO = 0.03958200 eigenvalues EBANDS = -2133.10860904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02297708 eV energy without entropy = -383.06255908 energy(sigma->0) = -383.03617108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1515351E-03 (-0.1149466E-05) number of electron 184.0000031 magnetization augmentation part 6.1438538 magnetization Broyden mixing: rms(total) = 0.36414E-03 rms(broyden)= 0.36365E-03 rms(prec ) = 0.39412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7873 8.5524 5.5994 3.2155 2.3834 2.3834 1.4164 1.4164 1.0868 1.0868 1.0322 1.0322 1.1197 1.1197 0.9607 0.9607 0.8856 0.8856 0.7844 0.7547 0.4874 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.36259045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79145772 PAW double counting = 19078.72820423 -18934.29437511 entropy T*S EENTRO = 0.03957567 eigenvalues EBANDS = -2133.09211032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02312862 eV energy without entropy = -383.06270429 energy(sigma->0) = -383.03632051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4229228E-04 (-0.1330379E-06) number of electron 184.0000031 magnetization augmentation part 6.1438229 magnetization Broyden mixing: rms(total) = 0.24727E-03 rms(broyden)= 0.24722E-03 rms(prec ) = 0.27146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8211 8.6067 5.9212 3.5261 2.5547 2.5547 1.8006 1.0956 1.0956 1.0595 1.0595 1.2571 1.2571 1.1008 1.1008 0.9917 0.9917 0.8494 0.8494 0.7674 0.7674 0.4874 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.38103626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79186251 PAW double counting = 19078.74694966 -18934.31325697 entropy T*S EENTRO = 0.03957419 eigenvalues EBANDS = -2133.07397369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02317091 eV energy without entropy = -383.06274510 energy(sigma->0) = -383.03636230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5095675E-04 (-0.2764003E-06) number of electron 184.0000031 magnetization augmentation part 6.1437668 magnetization Broyden mixing: rms(total) = 0.99083E-04 rms(broyden)= 0.98734E-04 rms(prec ) = 0.11741E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8287 8.7298 6.1695 3.8782 2.5620 2.5620 1.9291 1.0700 1.0700 1.3667 1.3667 1.0587 1.0587 1.1620 1.1620 0.9812 0.9812 0.8416 0.8416 0.8277 0.8277 0.7555 0.4874 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.39247141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79200146 PAW double counting = 19078.85222411 -18934.41856728 entropy T*S EENTRO = 0.03957176 eigenvalues EBANDS = -2133.06269014 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02322186 eV energy without entropy = -383.06279362 energy(sigma->0) = -383.03641245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1988665E-04 (-0.7185052E-07) number of electron 184.0000031 magnetization augmentation part 6.1437705 magnetization Broyden mixing: rms(total) = 0.81383E-04 rms(broyden)= 0.81308E-04 rms(prec ) = 0.92807E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8496 8.7416 6.5737 4.2028 2.6221 2.6221 1.8826 1.7007 1.0491 1.0491 1.3093 1.3093 1.0713 1.0713 1.0711 1.0711 1.1036 0.3702 0.4874 0.9268 0.9268 0.8916 0.7577 0.7900 0.7900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.39367508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79180547 PAW double counting = 19078.87401479 -18934.44027408 entropy T*S EENTRO = 0.03956731 eigenvalues EBANDS = -2133.06138981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02324175 eV energy without entropy = -383.06280906 energy(sigma->0) = -383.03643085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1374310E-04 (-0.3970224E-07) number of electron 184.0000031 magnetization augmentation part 6.1437640 magnetization Broyden mixing: rms(total) = 0.67309E-04 rms(broyden)= 0.67302E-04 rms(prec ) = 0.74282E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8758 8.8883 6.9228 4.6014 2.9328 2.4035 2.2429 1.0816 1.0816 1.5009 1.3789 1.3789 1.0726 1.0726 1.2964 0.3702 0.4874 1.0079 1.0079 1.0289 1.0289 0.8640 0.8640 0.7534 0.8131 0.8131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.39784262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79190930 PAW double counting = 19078.93682122 -18934.50309046 entropy T*S EENTRO = 0.03956594 eigenvalues EBANDS = -2133.05732853 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02325549 eV energy without entropy = -383.06282143 energy(sigma->0) = -383.03644414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7835932E-05 (-0.3442649E-07) number of electron 184.0000031 magnetization augmentation part 6.1437640 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15335.92500405 -Hartree energ DENC = -21693.39795939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.79179829 PAW double counting = 19078.92764844 -18934.49389394 entropy T*S EENTRO = 0.03956531 eigenvalues EBANDS = -2133.05713168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02326333 eV energy without entropy = -383.06282864 energy(sigma->0) = -383.03645177 -------------------------------------------------------------------------------------------------------- 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 -57.5176 2 -57.3494 3 -57.9216 4 -57.6545 5 -57.4627 6 -58.0657 7 -92.9727 8 -93.4670 9 -92.9170 10 -92.6793 11 -92.6679 12 -93.1947 13 -93.6269 14 -93.1893 15 -92.7826 16 -92.8925 17 -79.2829 18 -79.5891 19 -80.3755 20 -80.1912 21 -79.7320 22 -79.9248 23 -80.5630 24 -80.3166 25 -71.8791 26 -72.1761 27 -72.0369 28 -71.9708 29 -72.4388 30 -72.2269 31 -41.6378 32 -41.5405 33 -43.3400 34 -41.1477 35 -41.1010 36 -41.2091 37 -41.7214 38 -41.7551 39 -41.6873 40 -44.7038 41 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0.259E-04 0.138E-05 0.309E+02 -.372E+00 -.320E+02 -.331E+02 0.233E+01 0.323E+02 0.232E+01 -.201E+01 -.200E+00 0.821E-05 0.302E-05 -.397E-05 0.159E+02 0.598E+02 -.259E+02 -.170E+02 -.627E+02 0.263E+02 0.112E+01 0.286E+01 -.367E+00 0.965E-05 -.459E-06 -.440E-05 -.306E+02 -.576E+02 -.571E+02 0.320E+02 0.648E+02 0.589E+02 -.130E+01 -.700E+01 -.174E+01 0.869E-05 0.959E-05 0.579E-05 -.781E+02 0.584E+02 -.462E+02 0.841E+02 -.628E+02 0.479E+02 -.578E+01 0.425E+01 -.156E+01 0.182E-04 -.760E-05 -.162E-05 -.717E+02 0.122E+02 0.649E+02 0.767E+02 -.106E+02 -.695E+02 -.510E+01 -.155E+01 0.469E+01 0.876E-05 0.358E-04 0.852E-05 -.365E+02 0.838E+02 -.327E+02 0.384E+02 -.889E+02 0.368E+02 -.194E+01 0.529E+01 -.428E+01 -.174E-05 0.271E-04 0.307E-04 ----------------------------------------------------------------------------------------------- 0.330E+02 -.523E+02 -.344E+02 0.142E-13 0.568E-13 -.263E-12 -.330E+02 0.523E+02 0.344E+02 0.427E-03 -.471E-03 0.722E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.63760 10.51501 5.03964 -0.016739 0.010392 0.009976 8.19622 7.91123 4.30756 -0.002329 0.002565 0.003856 4.28983 9.09051 3.55870 0.007336 0.006805 -0.000430 19.21622 12.81962 7.14980 0.268415 0.063987 0.006185 16.43970 11.70481 7.31666 0.133737 -0.498330 -0.128261 17.67176 15.54238 7.14772 0.002745 0.003090 -0.008692 8.25561 9.77594 4.41402 -0.006199 -0.022433 -0.035616 5.23813 10.68396 3.82483 -0.004874 0.019184 -0.007811 10.99466 10.76517 5.54803 -0.078130 -0.106397 0.019908 13.60708 9.43932 5.50499 -0.211720 0.008638 -0.182607 11.42140 8.40899 7.42853 -0.077625 0.006742 0.071722 18.08000 11.54880 6.45478 -0.507721 -0.025855 0.482776 19.10254 14.53877 6.47426 0.090403 0.103013 0.015882 18.89678 8.46603 6.37824 -0.046045 -0.112051 -0.080827 16.94710 6.44476 5.32278 0.051856 -0.251725 -0.098322 16.79620 7.35973 8.25333 -0.234160 -0.020097 -0.396470 8.63123 10.43416 2.94441 0.008122 -0.015871 -0.004584 9.45040 10.18457 5.47626 -0.086373 0.052958 0.024397 5.97232 11.20557 2.41103 -0.003549 -0.005648 0.023706 4.17571 11.90450 4.23013 0.012575 0.006285 -0.000620 17.88886 11.69983 4.81820 -0.008999 -0.081277 0.094147 18.58606 10.02221 6.79206 0.169572 0.124647 0.015216 18.97223 14.31654 4.81956 0.017123 0.003089 -0.029064 20.52802 15.36534 6.71068 0.042524 0.110024 -0.000877 12.00032 9.48583 6.18871 0.344401 0.040915 -0.361710 10.55245 9.17155 8.70760 -0.067280 0.046773 0.064035 14.05579 11.10732 5.44302 0.662122 0.178468 -0.114109 17.53133 7.42621 6.64507 0.090721 0.162353 0.370359 17.85665 7.73694 9.54544 -0.037188 -0.028955 0.029178 17.99310 5.18525 4.75610 0.062504 0.008667 0.029615 6.28880 9.94264 5.91672 0.000877 0.006310 -0.003580 6.87349 11.53217 5.40183 -0.002092 -0.014629 -0.007921 7.86753 10.83933 2.48347 -0.014420 0.004763 -0.010106 8.04111 7.45089 5.29461 -0.004941 -0.006350 0.008216 9.14752 7.52960 3.90638 -0.002201 0.002710 -0.000219 7.39273 7.56999 3.63704 -0.001992 0.001052 -0.001924 3.49455 9.21510 2.80786 -0.002303 0.002202 -0.002044 3.82354 8.73625 4.49182 0.000874 0.006682 -0.004866 4.96151 8.29404 3.20472 -0.003257 -0.008453 -0.002134 5.41520 11.66376 1.76258 -0.012850 0.008842 -0.008305 3.32420 11.65837 4.62080 -0.013269 -0.017039 0.008523 11.48621 11.15768 4.20578 -0.057852 -0.008132 -0.078109 10.96683 11.93417 6.46926 0.005100 0.058118 0.031618 14.39249 8.45890 6.33353 -0.023500 0.143367 -0.098964 13.73155 9.07341 4.06146 -0.167141 -0.291442 0.018101 10.48686 7.43408 6.81731 -0.115698 -0.153563 0.016105 12.61451 7.73388 8.00541 0.025995 -0.034013 0.034960 9.60397 9.50395 8.53542 0.081977 -0.020069 0.032487 11.03563 9.78345 9.36388 -0.050152 -0.033818 -0.040181 14.93360 11.33409 4.94833 -0.444200 -0.126384 -0.123128 14.16179 11.53552 6.35745 -0.202457 0.183018 0.241630 19.04563 12.82920 8.23864 0.100836 0.008374 0.005448 20.22374 12.43729 6.96482 0.475170 0.128688 0.061939 18.27335 12.52796 4.46527 -0.017477 0.112061 -0.061804 16.35602 11.48490 8.39051 0.361817 0.325816 0.036349 15.97817 10.83414 6.84824 -0.636848 -0.098561 -0.078024 15.89888 12.61711 7.03999 -0.098200 0.006083 0.098714 17.64811 16.55178 6.70667 0.012561 -0.024435 0.003068 17.73208 15.65434 8.24188 0.009791 -0.003256 -0.006011 16.70858 15.06198 6.92062 -0.005326 -0.011204 -0.004935 19.20900 15.06591 4.25035 -0.006329 -0.004023 -0.014761 20.53727 16.06464 7.38175 0.008162 0.010890 -0.015430 19.23878 8.37271 4.92742 0.020491 -0.020525 -0.022913 20.07044 8.06747 7.20090 0.046212 -0.051711 0.034397 15.69609 5.80574 5.81571 -0.031786 -0.013116 0.016841 16.70204 7.29982 4.13426 -0.016777 0.062405 -0.074986 15.68216 8.35151 8.35764 0.077993 -0.045681 0.034941 16.27629 5.97212 8.42374 0.022804 -0.000044 0.028542 18.04484 8.70403 9.77572 0.027743 0.210772 0.073551 18.65960 7.15749 9.74944 0.221652 -0.153534 0.075730 18.73721 5.41306 4.09547 -0.103091 -0.041785 0.096356 18.28317 4.43071 5.38030 -0.041122 0.109657 -0.108127 ----------------------------------------------------------------------------------- total drift: 0.060095 -0.040050 0.028325 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0232633297 eV energy without entropy= -383.0628286376 energy(sigma->0) = -383.03645177 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.193 4 0.675 1.514 0.014 2.203 5 0.674 1.520 0.018 2.212 6 0.671 1.504 0.017 2.192 7 0.667 0.961 0.335 1.963 8 0.672 0.958 0.317 1.947 9 0.679 0.962 0.267 1.909 10 0.682 0.986 0.236 1.904 11 0.680 0.991 0.241 1.912 12 0.667 0.978 0.349 1.994 13 0.673 0.963 0.321 1.956 14 0.674 0.969 0.277 1.919 15 0.679 0.984 0.238 1.901 16 0.680 0.980 0.235 1.895 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 4.200 21 1.244 2.948 0.010 4.203 22 1.234 2.982 0.004 4.221 23 1.242 2.953 0.010 4.205 24 1.245 2.945 0.010 4.201 25 0.974 2.200 0.006 3.180 26 0.963 2.233 0.014 3.210 27 0.980 2.212 0.016 3.208 28 0.974 2.195 0.006 3.175 29 0.963 2.246 0.014 3.224 30 0.964 2.228 0.014 3.205 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 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 0.154 47 0.152 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.161 0.004 0.000 0.165 50 0.158 0.004 0.000 0.162 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.162 53 0.161 0.002 0.000 0.163 54 0.149 0.006 0.000 0.155 55 0.161 0.002 0.000 0.163 56 0.164 0.002 0.000 0.167 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.153 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.162 0.004 0.000 0.166 70 0.163 0.004 0.000 0.167 71 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.14 55.84 3.06 92.04 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. 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): 696.662 User time (sec): 628.738 System time (sec): 67.924 Elapsed time (sec): 697.710 Maximum memory used (kb): 1305012. Average memory used (kb): N/A Minor page faults: 407385 Major page faults: 0 Voluntary context switches: 12511