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 05:15:15 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 0.219 0.526 0.332- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.271 0.396 0.284- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.141 0.455 0.234- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.641 0.480- 53 1.10 52 1.10 12 1.85 13 1.86 5 0.552 0.584 0.496- 57 1.10 55 1.10 56 1.11 12 1.84 6 0.591 0.777 0.480- 60 1.10 59 1.10 58 1.10 13 1.88 7 0.273 0.489 0.290- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.538 0.366- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.450 0.472 0.359- 45 1.48 44 1.51 25 1.73 27 1.75 11 0.378 0.421 0.492- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.606 0.577 0.437- 22 1.64 21 1.66 5 1.84 4 1.85 13 0.639 0.727 0.435- 24 1.66 23 1.68 4 1.86 6 1.88 14 0.632 0.423 0.429- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.567 0.322 0.359- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.562 0.368 0.554- 67 1.49 68 1.50 29 1.71 28 1.77 17 0.285 0.522 0.192- 33 0.98 7 1.65 18 0.312 0.510 0.362- 9 1.65 7 1.65 19 0.197 0.561 0.157- 40 0.97 8 1.68 20 0.137 0.596 0.279- 41 0.97 8 1.67 21 0.598 0.585 0.328- 54 0.98 12 1.66 22 0.623 0.501 0.456- 14 1.64 12 1.64 23 0.635 0.716 0.325- 61 0.97 13 1.68 24 0.687 0.769 0.450- 62 0.97 13 1.66 25 0.397 0.474 0.407- 10 1.73 9 1.75 11 1.76 26 0.349 0.459 0.577- 49 1.02 48 1.02 11 1.72 27 0.463 0.557 0.353- 51 1.02 50 1.06 10 1.75 28 0.587 0.371 0.447- 14 1.74 15 1.75 16 1.77 29 0.598 0.386 0.640- 69 1.02 70 1.02 16 1.71 30 0.602 0.259 0.320- 72 1.02 71 1.02 15 1.73 31 0.207 0.498 0.391- 1 1.10 32 0.227 0.577 0.356- 1 1.10 33 0.260 0.542 0.162- 17 0.98 34 0.266 0.373 0.349- 2 1.10 35 0.303 0.377 0.257- 2 1.10 36 0.244 0.379 0.239- 2 1.10 37 0.114 0.461 0.184- 3 1.10 38 0.125 0.437 0.296- 3 1.10 39 0.163 0.415 0.210- 3 1.10 40 0.178 0.584 0.114- 19 0.97 41 0.109 0.583 0.305- 20 0.97 42 0.380 0.558 0.276- 9 1.49 43 0.363 0.597 0.428- 9 1.50 44 0.478 0.426 0.417- 10 1.51 45 0.454 0.450 0.265- 10 1.48 46 0.347 0.371 0.451- 11 1.49 47 0.418 0.387 0.530- 11 1.49 48 0.318 0.476 0.566- 26 1.02 49 0.365 0.490 0.621- 26 1.02 50 0.494 0.566 0.322- 27 1.06 51 0.463 0.579 0.414- 27 1.02 52 0.638 0.641 0.553- 4 1.10 53 0.679 0.623 0.469- 4 1.10 54 0.611 0.626 0.302- 21 0.98 55 0.551 0.577 0.569- 5 1.10 56 0.537 0.539 0.466- 5 1.11 57 0.533 0.629 0.476- 5 1.10 58 0.591 0.827 0.451- 6 1.10 59 0.593 0.782 0.553- 6 1.10 60 0.559 0.753 0.465- 6 1.10 61 0.642 0.753 0.287- 23 0.97 62 0.687 0.803 0.496- 24 0.97 63 0.644 0.418 0.332- 14 1.50 64 0.671 0.403 0.484- 14 1.49 65 0.525 0.290 0.391- 15 1.49 66 0.559 0.365 0.279- 15 1.49 67 0.525 0.417 0.562- 16 1.49 68 0.545 0.298 0.565- 16 1.50 69 0.604 0.435 0.656- 29 1.02 70 0.625 0.357 0.654- 29 1.02 71 0.627 0.270 0.277- 30 1.02 72 0.612 0.221 0.362- 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) 0.218952760 0.526252670 0.332213580 0.270995830 0.395924560 0.283754880 0.140816090 0.454994520 0.233621790 0.644801430 0.641059770 0.480314820 0.552188410 0.584034260 0.496102350 0.591315460 0.776637450 0.480184510 0.272726050 0.489134800 0.290332260 0.172308180 0.534735570 0.251371860 0.363919050 0.538487580 0.366079840 0.449799470 0.471932290 0.358778780 0.378223890 0.420613750 0.491895430 0.605716650 0.577468360 0.436924960 0.639411060 0.727038950 0.435004280 0.632301910 0.422778440 0.429199120 0.567285040 0.321624850 0.358584490 0.562083620 0.367623570 0.553810790 0.285379730 0.521567420 0.192155710 0.312320980 0.510294810 0.361625720 0.196746770 0.561029020 0.157250140 0.136892870 0.595512420 0.278866630 0.597592720 0.585152800 0.327626000 0.623079010 0.500978090 0.456495940 0.634549550 0.715500430 0.324762460 0.686695360 0.768899570 0.450414190 0.397489960 0.473997540 0.407224600 0.349354230 0.458799810 0.577283130 0.462731120 0.557379170 0.352593690 0.586669680 0.370886580 0.446681930 0.597649990 0.386338110 0.639660030 0.601924380 0.258694300 0.320397910 0.207416810 0.497614890 0.390705880 0.226981650 0.577022630 0.356345950 0.260047600 0.542386150 0.161700640 0.265795820 0.372801300 0.349461400 0.302701420 0.376842520 0.256985850 0.244220190 0.378959980 0.238957600 0.114281690 0.461228140 0.183572580 0.125243070 0.437365220 0.295869560 0.163155950 0.415050870 0.210111580 0.178160880 0.583733620 0.113894090 0.108525870 0.582996370 0.304730260 0.380297320 0.558179720 0.276397160 0.363475760 0.597193180 0.427846570 0.477501100 0.425853300 0.416603450 0.454283470 0.449841130 0.264737310 0.346887530 0.371135040 0.451338300 0.418296100 0.386954820 0.530187150 0.317863930 0.475661660 0.565625200 0.365416910 0.489627700 0.620649840 0.494074090 0.565699380 0.322369680 0.463247110 0.578980970 0.414347620 0.637978210 0.641236390 0.552635760 0.679027990 0.623138970 0.468747800 0.610717160 0.625676790 0.301586890 0.551288650 0.577394520 0.568998430 0.537330360 0.538606560 0.466074300 0.533360860 0.628734450 0.476224450 0.590557070 0.827080610 0.450682870 0.593328140 0.782361410 0.553120220 0.559155210 0.752732770 0.465018150 0.642472230 0.752815370 0.286571050 0.686850160 0.803319340 0.495845300 0.643537480 0.418119790 0.331867560 0.671480460 0.402701790 0.483848480 0.525440720 0.289781050 0.391429870 0.558987500 0.364772450 0.278946490 0.525084800 0.417004930 0.561573560 0.544842190 0.298002770 0.565293940 0.603678760 0.434969200 0.655598800 0.624564540 0.357238680 0.653879170 0.626650250 0.270063730 0.276610020 0.611549570 0.221051320 0.361605480 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) 0.21895276 0.52625267 0.33221358 0.27099583 0.39592456 0.28375488 0.14081609 0.45499452 0.23362179 0.64480143 0.64105977 0.48031482 0.55218841 0.58403426 0.49610235 0.59131546 0.77663745 0.48018451 0.27272605 0.48913480 0.29033226 0.17230818 0.53473557 0.25137186 0.36391905 0.53848758 0.36607984 0.44979947 0.47193229 0.35877878 0.37822389 0.42061375 0.49189543 0.60571665 0.57746836 0.43692496 0.63941106 0.72703895 0.43500428 0.63230191 0.42277844 0.42919912 0.56728504 0.32162485 0.35858449 0.56208362 0.36762357 0.55381079 0.28537973 0.52156742 0.19215571 0.31232098 0.51029481 0.36162572 0.19674677 0.56102902 0.15725014 0.13689287 0.59551242 0.27886663 0.59759272 0.58515280 0.32762600 0.62307901 0.50097809 0.45649594 0.63454955 0.71550043 0.32476246 0.68669536 0.76889957 0.45041419 0.39748996 0.47399754 0.40722460 0.34935423 0.45879981 0.57728313 0.46273112 0.55737917 0.35259369 0.58666968 0.37088658 0.44668193 0.59764999 0.38633811 0.63966003 0.60192438 0.25869430 0.32039791 0.20741681 0.49761489 0.39070588 0.22698165 0.57702263 0.35634595 0.26004760 0.54238615 0.16170064 0.26579582 0.37280130 0.34946140 0.30270142 0.37684252 0.25698585 0.24422019 0.37895998 0.23895760 0.11428169 0.46122814 0.18357258 0.12524307 0.43736522 0.29586956 0.16315595 0.41505087 0.21011158 0.17816088 0.58373362 0.11389409 0.10852587 0.58299637 0.30473026 0.38029732 0.55817972 0.27639716 0.36347576 0.59719318 0.42784657 0.47750110 0.42585330 0.41660345 0.45428347 0.44984113 0.26473731 0.34688753 0.37113504 0.45133830 0.41829610 0.38695482 0.53018715 0.31786393 0.47566166 0.56562520 0.36541691 0.48962770 0.62064984 0.49407409 0.56569938 0.32236968 0.46324711 0.57898097 0.41434762 0.63797821 0.64123639 0.55263576 0.67902799 0.62313897 0.46874780 0.61071716 0.62567679 0.30158689 0.55128865 0.57739452 0.56899843 0.53733036 0.53860656 0.46607430 0.53336086 0.62873445 0.47622445 0.59055707 0.82708061 0.45068287 0.59332814 0.78236141 0.55312022 0.55915521 0.75273277 0.46501815 0.64247223 0.75281537 0.28657105 0.68685016 0.80331934 0.49584530 0.64353748 0.41811979 0.33186756 0.67148046 0.40270179 0.48384848 0.52544072 0.28978105 0.39142987 0.55898750 0.36477245 0.27894649 0.52508480 0.41700493 0.56157356 0.54484219 0.29800277 0.56529394 0.60367876 0.43496920 0.65559880 0.62456454 0.35723868 0.65387917 0.62665025 0.27006373 0.27661002 0.61154957 0.22105132 0.36160548 position of ions in cartesian coordinates (Angst): 6.56858280 10.52505340 4.98320370 8.12987490 7.91849120 4.25632320 4.22448270 9.09989040 3.50432685 19.34404290 12.82119540 7.20472230 16.56565230 11.68068520 7.44153525 17.73946380 15.53274900 7.20276765 8.18178150 9.78269600 4.35498390 5.16924540 10.69471140 3.77057790 10.91757150 10.76975160 5.49119760 13.49398410 9.43864580 5.38168170 11.34671670 8.41227500 7.37843145 18.17149950 11.54936720 6.55387440 19.18233180 14.54077900 6.52506420 18.96905730 8.45556880 6.43798680 17.01855120 6.43249700 5.37876735 16.86250860 7.35247140 8.30716185 8.56139190 10.43134840 2.88233565 9.36962940 10.20589620 5.42438580 5.90240310 11.22058040 2.35875210 4.10678610 11.91024840 4.18299945 17.92778160 11.70305600 4.91439000 18.69237030 10.01956180 6.84743910 19.03648650 14.31000860 4.87143690 20.60086080 15.37799140 6.75621285 11.92469880 9.47995080 6.10836900 10.48062690 9.17599620 8.65924695 13.88193360 11.14758340 5.28890535 17.60009040 7.41773160 6.70022895 17.92949970 7.72676220 9.59490045 18.05773140 5.17388600 4.80596865 6.22250430 9.95229780 5.86058820 6.80944950 11.54045260 5.34518925 7.80142800 10.84772300 2.42550960 7.97387460 7.45602600 5.24192100 9.08104260 7.53685040 3.85478775 7.32660570 7.57919960 3.58436400 3.42845070 9.22456280 2.75358870 3.75729210 8.74730440 4.43804340 4.89467850 8.30101740 3.15167370 5.34482640 11.67467240 1.70841135 3.25577610 11.65992740 4.57095390 11.40891960 11.16359440 4.14595740 10.90427280 11.94386360 6.41769855 14.32503300 8.51706600 6.24905175 13.62850410 8.99682260 3.97105965 10.40662590 7.42270080 6.77007450 12.54888300 7.73909640 7.95280725 9.53591790 9.51323320 8.48437800 10.96250730 9.79255400 9.30974760 14.82222270 11.31398760 4.83554520 13.89741330 11.57961940 6.21521430 19.13934630 12.82472780 8.28953640 20.37083970 12.46277940 7.03121700 18.32151480 12.51353580 4.52380335 16.53865950 11.54789040 8.53497645 16.11991080 10.77213120 6.99111450 16.00082580 12.57468900 7.14336675 17.71671210 16.54161220 6.76024305 17.79984420 15.64722820 8.29680330 16.77465630 15.05465540 6.97527225 19.27416690 15.05630740 4.29856575 20.60550480 16.06638680 7.43767950 19.30612440 8.36239580 4.97801340 20.14441380 8.05403580 7.25772720 15.76322160 5.79562100 5.87144805 16.76962500 7.29544900 4.18419735 15.75254400 8.34009860 8.42360340 16.34526570 5.96005540 8.47940910 18.11036280 8.69938400 9.83398200 18.73693620 7.14477360 9.80818755 18.79950750 5.40127460 4.14915030 18.34648710 4.42102640 5.42408220 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2388 Maximum index for augmentation-charges 1432 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448712E+04 (-0.4423472E+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 = 15056.81432657 -Hartree energ DENC = -20573.94801387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19846301 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01350422 eigenvalues EBANDS = -1104.21597009 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.71226203 eV energy without entropy = 1448.69875781 energy(sigma->0) = 1448.70776062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217798E+04 (-0.1142046E+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 = 15056.81432657 -Hartree energ DENC = -20573.94801387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19846301 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05440737 eigenvalues EBANDS = -2322.05528705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.91384822 eV energy without entropy = 230.85944085 energy(sigma->0) = 230.89571243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5955650E+03 (-0.5921388E+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 = 15056.81432657 -Hartree energ DENC = -20573.94801387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19846301 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02602412 eigenvalues EBANDS = -2917.59192608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.65117406 eV energy without entropy = -364.67719818 energy(sigma->0) = -364.65984876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6819510E+02 (-0.6795915E+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 = 15056.81432657 -Hartree energ DENC = -20573.94801387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19846301 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03633471 eigenvalues EBANDS = -2985.79733352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.84627092 eV energy without entropy = -432.88260562 energy(sigma->0) = -432.85838249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1529105E+01 (-0.1525913E+01) number of electron 184.0000048 magnetization augmentation part 8.2710707 magnetization Broyden mixing: rms(total) = 0.42624E+01 rms(broyden)= 0.42600E+01 rms(prec ) = 0.44221E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -20573.94801387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.19846301 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03682781 eigenvalues EBANDS = -2987.32693176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.37537606 eV energy without entropy = -434.41220387 energy(sigma->0) = -434.38765200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4573693E+02 (-0.1486456E+02) number of electron 184.0000037 magnetization augmentation part 6.3679916 magnetization Broyden mixing: rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21001.88445172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.41675857 PAW double counting = 10136.33054593 -9990.83409989 entropy T*S EENTRO = 0.03671325 eigenvalues EBANDS = -2533.75994820 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.63844990 eV energy without entropy = -388.67516315 energy(sigma->0) = -388.65068765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3429189E+01 (-0.1296544E+01) number of electron 184.0000038 magnetization augmentation part 6.0872226 magnetization Broyden mixing: rms(total) = 0.10395E+01 rms(broyden)= 0.10393E+01 rms(prec ) = 0.10645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21143.58136453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.50999420 PAW double counting = 15031.72542812 -14886.93362523 entropy T*S EENTRO = 0.01980191 eigenvalues EBANDS = -2396.00552751 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.20926087 eV energy without entropy = -385.22906278 energy(sigma->0) = -385.21586151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1468787E+01 (-0.1848539E+00) number of electron 184.0000037 magnetization augmentation part 6.1772640 magnetization Broyden mixing: rms(total) = 0.42975E+00 rms(broyden)= 0.42969E+00 rms(prec ) = 0.44937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.2565 1.0692 1.0692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21218.43662214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.53462307 PAW double counting = 17294.23311674 -17149.66151428 entropy T*S EENTRO = 0.04440854 eigenvalues EBANDS = -2323.51051787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.74047377 eV energy without entropy = -383.78488231 energy(sigma->0) = -383.75527662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5252446E+00 (-0.1471430E+00) number of electron 184.0000038 magnetization augmentation part 6.1549937 magnetization Broyden mixing: rms(total) = 0.10874E+00 rms(broyden)= 0.10859E+00 rms(prec ) = 0.12901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 2.3300 1.0660 1.0660 0.8248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21300.75859057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56126199 PAW double counting = 18949.27121744 -18804.98930165 entropy T*S EENTRO = 0.02368544 eigenvalues EBANDS = -2244.37953395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21522913 eV energy without entropy = -383.23891457 energy(sigma->0) = -383.22312428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7606966E-01 (-0.1179153E-01) number of electron 184.0000038 magnetization augmentation part 6.1426180 magnetization Broyden mixing: rms(total) = 0.99528E-01 rms(broyden)= 0.99461E-01 rms(prec ) = 0.11712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 2.3061 1.1307 0.9966 0.8517 0.8517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21321.31064975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17779834 PAW double counting = 19068.48636361 -18924.19137693 entropy T*S EENTRO = 0.04855460 eigenvalues EBANDS = -2224.40588150 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13915947 eV energy without entropy = -383.18771407 energy(sigma->0) = -383.15534434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3139798E-01 (-0.1923634E-01) number of electron 184.0000037 magnetization augmentation part 6.1406442 magnetization Broyden mixing: rms(total) = 0.89343E-01 rms(broyden)= 0.89095E-01 rms(prec ) = 0.10466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1998 2.1985 1.6186 1.0593 1.0593 0.6316 0.6316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21331.28415639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32745156 PAW double counting = 19059.20853487 -18914.87073994 entropy T*S EENTRO = 0.05270990 eigenvalues EBANDS = -2214.59759365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10776149 eV energy without entropy = -383.16047139 energy(sigma->0) = -383.12533146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2989064E-01 (-0.6282780E-02) number of electron 184.0000038 magnetization augmentation part 6.1403289 magnetization Broyden mixing: rms(total) = 0.42261E-01 rms(broyden)= 0.42137E-01 rms(prec ) = 0.57521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 2.2905 2.2905 1.1298 1.1298 0.9217 0.5713 0.5713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21346.62152016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57325095 PAW double counting = 19043.56944866 -18899.18078960 entropy T*S EENTRO = 0.05197273 eigenvalues EBANDS = -2199.52626559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07787085 eV energy without entropy = -383.12984358 energy(sigma->0) = -383.09519509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5203276E-02 (-0.1336519E-01) number of electron 184.0000037 magnetization augmentation part 6.1353958 magnetization Broyden mixing: rms(total) = 0.87536E-01 rms(broyden)= 0.87381E-01 rms(prec ) = 0.10012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2139 2.4755 2.4755 1.1107 1.1107 0.8915 0.6511 0.6511 0.3452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21365.63572208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88514094 PAW double counting = 19036.40147771 -18891.96769183 entropy T*S EENTRO = 0.05306400 eigenvalues EBANDS = -2180.86496848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07266758 eV energy without entropy = -383.12573158 energy(sigma->0) = -383.09035558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1512656E-01 (-0.1479083E-02) number of electron 184.0000037 magnetization augmentation part 6.1352270 magnetization Broyden mixing: rms(total) = 0.42836E-01 rms(broyden)= 0.42798E-01 rms(prec ) = 0.51794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2447 2.7173 2.7173 1.1199 1.1199 0.9589 0.7997 0.7997 0.4847 0.4847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21374.54376809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01920773 PAW double counting = 19028.17634110 -18883.72633550 entropy T*S EENTRO = 0.05104095 eigenvalues EBANDS = -2172.09005937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05754102 eV energy without entropy = -383.10858197 energy(sigma->0) = -383.07455467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3036902E-02 (-0.1815041E-02) number of electron 184.0000037 magnetization augmentation part 6.1343433 magnetization Broyden mixing: rms(total) = 0.23596E-01 rms(broyden)= 0.23491E-01 rms(prec ) = 0.29550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 2.9181 2.6466 1.1271 1.1271 0.9737 0.7967 0.7967 0.6014 0.6014 0.4456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21387.62159364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17629941 PAW double counting = 19004.36341345 -18859.89518687 entropy T*S EENTRO = 0.05209486 eigenvalues EBANDS = -2159.19163729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06057792 eV energy without entropy = -383.11267278 energy(sigma->0) = -383.07794287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4188089E-02 (-0.4106970E-03) number of electron 184.0000038 magnetization augmentation part 6.1332795 magnetization Broyden mixing: rms(total) = 0.12510E-01 rms(broyden)= 0.12451E-01 rms(prec ) = 0.18802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2400 3.3881 2.4920 1.3126 1.1981 1.1981 0.8261 0.8261 0.8424 0.5496 0.5496 0.4571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21392.09711809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22202834 PAW double counting = 18998.20877825 -18853.73833287 entropy T*S EENTRO = 0.05145725 eigenvalues EBANDS = -2154.76761105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06476601 eV energy without entropy = -383.11622326 energy(sigma->0) = -383.08191843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1050051E-01 (-0.3567425E-03) number of electron 184.0000038 magnetization augmentation part 6.1333187 magnetization Broyden mixing: rms(total) = 0.16341E-01 rms(broyden)= 0.16313E-01 rms(prec ) = 0.19775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 3.7315 2.4883 1.7800 1.2117 1.0487 0.7975 0.7975 0.8586 0.7846 0.6092 0.6092 0.4688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21400.76577137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29165963 PAW double counting = 18988.60713227 -18844.13133875 entropy T*S EENTRO = 0.05133776 eigenvalues EBANDS = -2146.18431821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07526652 eV energy without entropy = -383.12660428 energy(sigma->0) = -383.09237911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8421706E-02 (-0.4634643E-03) number of electron 184.0000038 magnetization augmentation part 6.1330955 magnetization Broyden mixing: rms(total) = 0.11851E-01 rms(broyden)= 0.11793E-01 rms(prec ) = 0.14525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3749 4.8326 2.4084 2.2683 1.2688 1.1397 1.1397 0.8076 0.8076 0.9273 0.6322 0.6322 0.5050 0.5050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21406.36893369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31987290 PAW double counting = 18980.27296531 -18835.79424679 entropy T*S EENTRO = 0.05101902 eigenvalues EBANDS = -2140.62039714 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08368823 eV energy without entropy = -383.13470725 energy(sigma->0) = -383.10069457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8059523E-02 (-0.2749527E-03) number of electron 184.0000038 magnetization augmentation part 6.1333444 magnetization Broyden mixing: rms(total) = 0.54600E-02 rms(broyden)= 0.54202E-02 rms(prec ) = 0.69886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 5.4390 2.5299 2.5299 1.1042 1.1085 1.1085 1.0670 1.0670 0.7812 0.7812 0.6210 0.6210 0.4894 0.4894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21411.57321205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34618960 PAW double counting = 18976.23900849 -18831.75754011 entropy T*S EENTRO = 0.05176762 eigenvalues EBANDS = -2135.45399346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09174775 eV energy without entropy = -383.14351537 energy(sigma->0) = -383.10900363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5821997E-02 (-0.8770559E-04) number of electron 184.0000038 magnetization augmentation part 6.1330990 magnetization Broyden mixing: rms(total) = 0.92024E-02 rms(broyden)= 0.91898E-02 rms(prec ) = 0.10437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4225 5.9109 2.8045 2.4578 1.2544 1.2036 1.2036 1.0460 1.0460 0.7727 0.7727 0.6279 0.6279 0.5870 0.5114 0.5114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21413.54292813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35058529 PAW double counting = 18978.21509226 -18833.73509142 entropy T*S EENTRO = 0.05179081 eigenvalues EBANDS = -2133.49305072 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09756975 eV energy without entropy = -383.14936056 energy(sigma->0) = -383.11483335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4700442E-02 (-0.2845595E-04) number of electron 184.0000038 magnetization augmentation part 6.1328456 magnetization Broyden mixing: rms(total) = 0.50634E-02 rms(broyden)= 0.50595E-02 rms(prec ) = 0.58094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4816 6.5155 3.1616 2.4328 1.8149 1.2445 1.2445 0.8039 0.8039 0.9796 0.9434 0.7578 0.7578 0.6231 0.6231 0.4994 0.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21414.50051904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34510736 PAW double counting = 18982.12183501 -18837.64197528 entropy T*S EENTRO = 0.05162571 eigenvalues EBANDS = -2132.53437612 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10227019 eV energy without entropy = -383.15389590 energy(sigma->0) = -383.11947876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5155669E-02 (-0.4909146E-04) number of electron 184.0000038 magnetization augmentation part 6.1326977 magnetization Broyden mixing: rms(total) = 0.26028E-02 rms(broyden)= 0.25744E-02 rms(prec ) = 0.31047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 7.1963 3.5208 2.3079 2.3079 1.2243 1.2243 0.7979 0.7979 0.9484 0.9122 0.9122 0.8597 0.8597 0.6244 0.6244 0.4963 0.4963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.25322453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33764956 PAW double counting = 18987.01479680 -18842.53469770 entropy T*S EENTRO = 0.05129011 eigenvalues EBANDS = -2131.77927226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10742586 eV energy without entropy = -383.15871597 energy(sigma->0) = -383.12452256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2349316E-02 (-0.1450423E-04) number of electron 184.0000038 magnetization augmentation part 6.1326922 magnetization Broyden mixing: rms(total) = 0.32545E-02 rms(broyden)= 0.32504E-02 rms(prec ) = 0.36613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 7.4367 3.6995 2.3690 2.3690 1.3296 1.3296 1.0169 1.0169 0.8155 0.8155 0.9374 0.8158 0.8158 0.6226 0.6226 0.7046 0.4984 0.4984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.52230179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33298190 PAW double counting = 18987.94331132 -18843.46250418 entropy T*S EENTRO = 0.05133862 eigenvalues EBANDS = -2131.50863321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10977518 eV energy without entropy = -383.16111379 energy(sigma->0) = -383.12688805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1241600E-02 (-0.7508848E-05) number of electron 184.0000038 magnetization augmentation part 6.1328710 magnetization Broyden mixing: rms(total) = 0.12208E-02 rms(broyden)= 0.12160E-02 rms(prec ) = 0.14068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5692 7.7628 3.9930 2.4830 2.4830 1.3400 1.3400 1.1958 0.8903 0.8903 0.8304 0.8304 1.0260 1.0260 0.6247 0.6247 0.7398 0.7398 0.4975 0.4975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.57631687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32954988 PAW double counting = 18987.57005798 -18843.08887531 entropy T*S EENTRO = 0.05142480 eigenvalues EBANDS = -2131.45288941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11101678 eV energy without entropy = -383.16244157 energy(sigma->0) = -383.12815837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7520579E-03 (-0.2454247E-05) number of electron 184.0000038 magnetization augmentation part 6.1328080 magnetization Broyden mixing: rms(total) = 0.14194E-02 rms(broyden)= 0.14192E-02 rms(prec ) = 0.16102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6393 8.0431 4.6950 2.6509 2.6509 1.8595 1.4394 1.1512 1.1512 0.8224 0.8224 0.8809 0.8809 0.9455 0.9455 0.8022 0.8022 0.6236 0.6236 0.4979 0.4979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.65799521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32936104 PAW double counting = 18987.80381615 -18843.32275236 entropy T*S EENTRO = 0.05139132 eigenvalues EBANDS = -2131.37162193 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11176883 eV energy without entropy = -383.16316015 energy(sigma->0) = -383.12889927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6493737E-03 (-0.6875227E-05) number of electron 184.0000038 magnetization augmentation part 6.1327541 magnetization Broyden mixing: rms(total) = 0.11219E-02 rms(broyden)= 0.11135E-02 rms(prec ) = 0.12787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6087 8.1246 4.8846 2.6589 2.6589 1.9640 1.2732 1.1166 1.1166 0.8214 0.8214 0.9104 0.9104 0.9983 0.9983 0.6239 0.6239 0.4980 0.4980 0.8139 0.7340 0.7340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.71411115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32908650 PAW double counting = 18987.19864723 -18842.71780366 entropy T*S EENTRO = 0.05151881 eigenvalues EBANDS = -2131.31578811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11241821 eV energy without entropy = -383.16393702 energy(sigma->0) = -383.12959114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.8841559E-04 (-0.4509280E-06) number of electron 184.0000038 magnetization augmentation part 6.1327244 magnetization Broyden mixing: rms(total) = 0.87034E-03 rms(broyden)= 0.87013E-03 rms(prec ) = 0.98429E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6145 8.1802 4.9725 2.6648 2.6648 1.7148 1.7148 1.3055 1.3055 0.8111 0.8111 1.0948 1.0185 1.0185 0.8573 0.8573 0.6234 0.6234 0.4979 0.4979 0.8244 0.7304 0.7304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.71870576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32886526 PAW double counting = 18987.11964998 -18842.63883495 entropy T*S EENTRO = 0.05148728 eigenvalues EBANDS = -2131.31100059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11250662 eV energy without entropy = -383.16399390 energy(sigma->0) = -383.12966905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1279552E-03 (-0.3512252E-06) number of electron 184.0000038 magnetization augmentation part 6.1327586 magnetization Broyden mixing: rms(total) = 0.73727E-03 rms(broyden)= 0.73720E-03 rms(prec ) = 0.83514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6539 8.4532 5.4016 2.9033 2.5293 2.0757 2.0757 1.2144 1.2144 0.8177 0.8177 1.1651 1.0884 1.0884 0.8766 0.8766 0.6237 0.6237 0.4980 0.4980 0.8495 0.8495 0.7499 0.7499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.73428437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32854811 PAW double counting = 18986.75719057 -18842.27636212 entropy T*S EENTRO = 0.05148316 eigenvalues EBANDS = -2131.29524210 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11263458 eV energy without entropy = -383.16411774 energy(sigma->0) = -383.12979563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9962517E-04 (-0.6281512E-06) number of electron 184.0000038 magnetization augmentation part 6.1327454 magnetization Broyden mixing: rms(total) = 0.18774E-03 rms(broyden)= 0.18145E-03 rms(prec ) = 0.21419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6464 8.4432 5.6867 2.9997 2.4682 2.1295 2.1295 1.2516 1.2516 1.1980 1.1980 0.8176 0.8176 0.8705 0.8705 0.9693 0.9693 1.0089 0.6236 0.6236 0.4980 0.4980 0.7320 0.7320 0.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.75896546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32880412 PAW double counting = 18986.71311490 -18842.23234683 entropy T*S EENTRO = 0.05143397 eigenvalues EBANDS = -2131.27080707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11273420 eV energy without entropy = -383.16416818 energy(sigma->0) = -383.12987886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3224411E-04 (-0.1754446E-06) number of electron 184.0000038 magnetization augmentation part 6.1327367 magnetization Broyden mixing: rms(total) = 0.27501E-03 rms(broyden)= 0.27419E-03 rms(prec ) = 0.30980E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6596 8.5990 5.8859 3.3460 2.3241 2.3241 1.9877 1.2299 1.2299 1.3417 1.3417 0.8189 0.8189 1.0591 1.0591 0.8856 0.8856 0.9226 0.8823 0.8823 0.6236 0.6236 0.4979 0.4979 0.7115 0.7115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.76212358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32880957 PAW double counting = 18986.74913858 -18842.26838668 entropy T*S EENTRO = 0.05143685 eigenvalues EBANDS = -2131.26767335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11276645 eV energy without entropy = -383.16420330 energy(sigma->0) = -383.12991206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3285505E-04 (-0.1093173E-06) number of electron 184.0000038 magnetization augmentation part 6.1327473 magnetization Broyden mixing: rms(total) = 0.10363E-03 rms(broyden)= 0.10334E-03 rms(prec ) = 0.12075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6830 8.6689 6.2204 3.6554 2.3530 2.3530 1.7966 1.7966 1.2525 1.2525 1.3292 1.3292 0.8182 0.8182 0.8795 0.8795 1.0491 0.9512 0.9512 0.6236 0.6236 0.4979 0.4979 0.9063 0.8331 0.7110 0.7110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.77067427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32880470 PAW double counting = 18986.72984921 -18842.24907890 entropy T*S EENTRO = 0.05144502 eigenvalues EBANDS = -2131.25917722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11279930 eV energy without entropy = -383.16424432 energy(sigma->0) = -383.12994764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1889400E-04 (-0.6363020E-07) number of electron 184.0000038 magnetization augmentation part 6.1327481 magnetization Broyden mixing: rms(total) = 0.53436E-04 rms(broyden)= 0.52903E-04 rms(prec ) = 0.65562E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7332 8.7682 6.6758 4.2665 2.6440 2.5880 1.7068 1.7068 1.7281 1.2933 1.2933 1.2271 1.2271 0.8184 0.8184 0.8830 0.8830 0.9963 0.9963 0.9147 0.9147 0.6236 0.6236 0.4979 0.4979 0.7765 0.7131 0.7131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.77608658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32884679 PAW double counting = 18986.73612651 -18842.25536146 entropy T*S EENTRO = 0.05144892 eigenvalues EBANDS = -2131.25382454 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11281820 eV energy without entropy = -383.16426711 energy(sigma->0) = -383.12996784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1401562E-04 (-0.5203570E-07) number of electron 184.0000038 magnetization augmentation part 6.1327424 magnetization Broyden mixing: rms(total) = 0.30217E-04 rms(broyden)= 0.30172E-04 rms(prec ) = 0.37075E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7563 8.8645 6.9965 4.6027 2.8565 2.5004 1.9341 1.9341 1.5117 1.5117 1.2661 1.2661 0.8184 0.8184 1.1361 1.1361 0.8823 0.8823 0.9607 0.9607 0.6236 0.6236 0.4979 0.4979 0.9392 0.9073 0.8025 0.7224 0.7224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.78244783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32891276 PAW double counting = 18986.76567177 -18842.28491772 entropy T*S EENTRO = 0.05144541 eigenvalues EBANDS = -2131.24752875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11283221 eV energy without entropy = -383.16427762 energy(sigma->0) = -383.12998068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5455484E-05 (-0.2101301E-07) number of electron 184.0000038 magnetization augmentation part 6.1327424 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15056.81432657 -Hartree energ DENC = -21415.78293935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32887793 PAW double counting = 18986.78251184 -18842.30174889 entropy T*S EENTRO = 0.05144773 eigenvalues EBANDS = -2131.24701908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11283767 eV energy without entropy = -383.16428539 energy(sigma->0) = -383.12998691 -------------------------------------------------------------------------------------------------------- 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 -57.5339 2 -57.3861 3 -57.9399 4 -57.6457 5 -57.5224 6 -58.0642 7 -93.0049 8 -93.4774 9 -92.9507 10 -92.7358 11 -92.7822 12 -93.1308 13 -93.6168 14 -93.1604 15 -92.8210 16 -92.8175 17 -79.3215 18 -79.6123 19 -80.3980 20 -80.2123 21 -79.5810 22 -79.8573 23 -80.5203 24 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0.031 -0.006 -3.081 1.334 -0.074 -0.157 0.034 -0.008 -0.017 0.004 0.098 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.006 0.199 -0.157 -0.001 1.587 0.002 -0.003 0.131 -0.002 -0.034 0.034 -0.005 0.002 1.604 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 0.006 -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 4783.37040 4498.63046 5774.80067 660.61961 -481.53563 1219.42381 Hartree 6754.17902 6622.02100 8039.58340 585.89371 -414.67835 1190.58702 E(xc) -723.81861 -724.21687 -724.06524 0.17007 -0.32342 -0.12076 Local -13525.24839-13110.86724-15786.06865 -1243.96301 876.42510 -2414.28541 n-local -64.88951 -61.31058 -62.86567 -1.01214 0.82600 -2.11947 augment 10.77105 10.14185 9.94131 -0.27161 1.35012 0.01626 Kinetic 2746.05989 2741.83889 2723.64043 0.17930 18.32516 8.27998 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.8134182 -10.9997395 -12.2710031 1.6159444 0.3889843 1.7814426 in kB -1.2129227 -1.9581704 -2.1844803 0.2876699 0.0692469 0.3171319 external PRESSURE = -1.7851911 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 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-.277E-12 -.313E-12 0.213E-12 -.308E+02 0.519E+02 0.328E+02 0.215E-03 -.898E-03 -.139E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.56858 10.52505 4.98320 -0.020658 -0.004166 -0.014172 8.12987 7.91849 4.25632 -0.010711 -0.007043 -0.012387 4.22448 9.09989 3.50433 -0.014254 -0.011093 -0.013194 19.34404 12.82120 7.20472 0.148663 -0.021528 0.039702 16.56565 11.68069 7.44154 -0.378349 -0.482292 -0.210881 17.73946 15.53275 7.20277 0.049015 -0.033204 -0.009917 8.18178 9.78270 4.35498 0.051429 0.019672 0.037189 5.16925 10.69471 3.77058 0.006870 -0.014970 -0.004421 10.91757 10.76975 5.49120 -0.090794 0.025344 -0.064441 13.49398 9.43865 5.38168 0.313482 0.351970 0.324857 11.34672 8.41228 7.37843 -0.005640 -0.075352 -0.182576 18.17150 11.54937 6.55387 -0.015461 0.007848 -0.239193 19.18233 14.54078 6.52506 0.029929 -0.030964 0.013476 18.96906 8.45557 6.43799 0.070834 -0.037484 -0.177785 17.01855 6.43250 5.37877 -0.135287 0.015214 -0.194802 16.86251 7.35247 8.30716 -0.005034 -0.137251 -0.150459 8.56139 10.43135 2.88234 0.001322 -0.017678 -0.003698 9.36963 10.20590 5.42439 -0.155677 0.001276 0.005115 5.90240 11.22058 2.35875 0.000552 -0.014000 0.026229 4.10679 11.91025 4.18300 -0.007533 0.038482 -0.011420 17.92778 11.70306 4.91439 0.041761 0.021605 0.171088 18.69237 10.01956 6.84744 0.142401 0.017464 0.079775 19.03649 14.31001 4.87144 0.040011 0.051989 0.011534 20.60086 15.37799 6.75621 0.045392 0.145675 -0.035589 11.92470 9.47995 6.10837 -0.217357 -0.109449 -0.029814 10.48063 9.17600 8.65925 -0.014891 0.020310 -0.031640 13.88193 11.14758 5.28891 1.472749 -0.371592 -0.330329 17.60009 7.41773 6.70023 0.055362 0.148451 0.252960 17.92950 7.72676 9.59490 0.134405 0.049998 0.126585 18.05773 5.17389 4.80597 -0.038006 0.067395 0.018125 6.22250 9.95230 5.86059 -0.006085 0.002564 0.004163 6.80945 11.54045 5.34519 -0.000812 -0.001769 -0.003944 7.80143 10.84772 2.42551 -0.017230 0.005224 -0.016652 7.97387 7.45603 5.24192 -0.006153 0.002001 0.017355 9.08104 7.53685 3.85479 -0.000609 0.007629 -0.001977 7.32661 7.57920 3.58436 0.001516 -0.012908 -0.000532 3.42845 9.22456 2.75359 0.007789 -0.005543 0.005828 3.75729 8.74730 4.43804 0.005540 0.008875 -0.011090 4.89468 8.30102 3.15167 -0.007225 0.007497 -0.000055 5.34483 11.67467 1.70841 -0.022788 0.018315 -0.020601 3.25578 11.65993 4.57095 -0.033581 -0.016818 0.017682 11.40892 11.16359 4.14596 -0.133488 -0.020469 -0.034435 10.90427 11.94386 6.41770 0.018258 -0.047090 -0.018516 14.32503 8.51707 6.24905 -0.038305 0.185082 -0.188558 13.62850 8.99682 3.97106 -0.166947 -0.213041 -0.146916 10.40663 7.42270 6.77007 0.011323 -0.001796 0.101892 12.54888 7.73910 7.95281 -0.050166 0.026892 -0.004174 9.53592 9.51323 8.48438 0.005193 -0.010218 0.008850 10.96251 9.79255 9.30975 0.011443 -0.003869 0.009048 14.82222 11.31399 4.83555 -1.106359 0.075173 0.441482 13.89741 11.57962 6.21521 0.126418 0.138419 -0.010603 19.13935 12.82473 8.28954 0.253087 0.081307 0.021848 20.37084 12.46278 7.03122 0.125972 0.157198 0.098626 18.32151 12.51354 4.52380 -0.088417 -0.047713 0.107334 16.53866 11.54789 8.53498 0.203532 0.093896 -0.160798 16.11991 10.77213 6.99111 -0.620118 0.240092 0.250170 16.00083 12.57469 7.14337 -0.120360 -0.094356 0.060629 17.71671 16.54161 6.76024 0.011862 -0.018944 0.004351 17.79984 15.64723 8.29680 0.012775 -0.005754 -0.010028 16.77466 15.05466 6.97527 0.029509 -0.023936 -0.007711 19.27417 15.05631 4.29857 -0.009573 0.001877 -0.020255 20.60550 16.06639 7.43768 0.023803 0.046652 0.003029 19.30612 8.36240 4.97801 -0.004462 -0.031293 0.091995 20.14441 8.05404 7.25773 0.028865 -0.087146 0.015437 15.76322 5.79562 5.87145 0.015982 -0.005933 -0.001156 16.76963 7.29545 4.18420 0.015048 -0.048145 0.052437 15.75254 8.34010 8.42360 -0.008247 0.016902 -0.024058 16.34527 5.96006 8.47941 0.027332 0.052928 -0.008668 18.11036 8.69938 9.83398 0.001936 -0.064477 0.002109 18.73694 7.14477 9.80819 -0.038617 0.042621 -0.017197 18.79951 5.40127 4.14915 0.031014 0.008166 -0.038106 18.34649 4.42103 5.42408 0.016822 -0.072723 0.041847 ----------------------------------------------------------------------------------- total drift: -0.023807 -0.014446 -0.029316 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1128376682 eV energy without entropy= -383.1642853934 energy(sigma->0) = -383.12998691 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.493 0.013 2.178 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 0.673 1.514 0.017 2.204 6 0.671 1.502 0.017 2.190 7 0.667 0.961 0.334 1.962 8 0.672 0.960 0.319 1.951 9 0.679 0.962 0.268 1.909 10 0.683 0.983 0.233 1.900 11 0.679 0.980 0.234 1.893 12 0.669 0.978 0.347 1.993 13 0.672 0.960 0.319 1.951 14 0.673 0.965 0.276 1.914 15 0.679 0.981 0.237 1.897 16 0.680 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.954 0.010 4.205 20 1.245 2.945 0.010 4.201 21 1.243 2.944 0.010 4.198 22 1.233 2.983 0.004 4.221 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.011 4.201 25 0.974 2.200 0.006 3.180 26 0.964 2.233 0.014 3.211 27 0.980 2.182 0.015 3.178 28 0.975 2.193 0.006 3.174 29 0.960 2.243 0.014 3.218 30 0.965 2.232 0.014 3.211 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 0.161 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 0.152 44 0.149 0.001 0.000 0.150 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.152 47 0.151 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 0.152 0.003 0.000 0.155 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.163 56 0.160 0.002 0.000 0.162 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 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.151 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.151 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.77 3.04 91.93 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 724.489 User time (sec): 644.107 System time (sec): 80.382 Elapsed time (sec): 725.970 Maximum memory used (kb): 1304904. Average memory used (kb): N/A Minor page faults: 362138 Major page faults: 0 Voluntary context switches: 14151