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 01:10:19 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.145 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.637 0.641 0.473- 53 1.10 52 1.10 12 1.84 13 1.85 5 0.546 0.586 0.482- 55 1.09 56 1.09 57 1.10 12 1.82 6 0.587 0.778 0.473- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.278 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.456 0.471 0.372- 45 1.47 44 1.50 25 1.72 27 1.75 11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.599 0.578 0.426- 22 1.64 21 1.66 5 1.82 4 1.84 13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.85 6 1.87 14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.563 0.322 0.351- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.290 0.521 0.200- 33 0.98 7 1.65 18 0.318 0.509 0.369- 9 1.65 7 1.65 19 0.201 0.560 0.165- 40 0.97 8 1.68 20 0.142 0.595 0.286- 41 0.97 8 1.67 21 0.594 0.585 0.316- 54 0.98 12 1.66 22 0.617 0.502 0.449- 12 1.64 14 1.64 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.682 0.769 0.444- 62 0.97 13 1.67 25 0.403 0.474 0.417- 10 1.72 11 1.75 9 1.75 26 0.354 0.458 0.584- 48 1.02 49 1.02 11 1.72 27 0.472 0.555 0.369- 50 1.02 51 1.02 10 1.75 28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76 29 0.593 0.387 0.633- 70 1.02 69 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.398- 1 1.10 32 0.232 0.576 0.364- 1 1.10 33 0.265 0.542 0.170- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.307 0.376 0.264- 2 1.10 36 0.249 0.378 0.246- 2 1.10 37 0.119 0.460 0.191- 3 1.10 38 0.130 0.436 0.303- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.121- 19 0.97 41 0.113 0.583 0.312- 20 0.97 42 0.385 0.557 0.284- 9 1.49 43 0.368 0.596 0.435- 9 1.49 44 0.482 0.422 0.427- 10 1.50 45 0.460 0.455 0.277- 10 1.47 46 0.352 0.371 0.458- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.573- 26 1.02 49 0.370 0.489 0.628- 26 1.02 50 0.501 0.567 0.335- 27 1.02 51 0.477 0.576 0.430- 27 1.02 52 0.632 0.642 0.545- 4 1.10 53 0.671 0.622 0.460- 4 1.10 54 0.607 0.627 0.294- 21 0.98 55 0.542 0.574 0.552- 5 1.09 56 0.529 0.543 0.451- 5 1.09 57 0.527 0.632 0.465- 5 1.10 58 0.586 0.828 0.443- 6 1.10 59 0.589 0.783 0.546- 6 1.10 60 0.554 0.753 0.457- 6 1.10 61 0.638 0.754 0.279- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.324- 14 1.50 64 0.667 0.404 0.476- 14 1.49 65 0.521 0.291 0.384- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.558- 16 1.49 69 0.599 0.436 0.648- 29 1.02 70 0.620 0.358 0.646- 29 1.02 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.355- 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) 0.223673110 0.525307870 0.339946610 0.275663110 0.395139290 0.291117710 0.145447390 0.454066070 0.241206090 0.637310380 0.640900480 0.472555940 0.545586220 0.585928930 0.482146370 0.586577200 0.777609610 0.472564080 0.277651430 0.488357770 0.298191790 0.176996610 0.533784110 0.258956240 0.369093410 0.537529540 0.374006800 0.455959210 0.470660980 0.371813500 0.383318570 0.420313410 0.498887120 0.599238600 0.577528990 0.425911180 0.634232560 0.727145500 0.427857960 0.627332900 0.423967540 0.421180960 0.562522350 0.322496640 0.350828820 0.557318370 0.368494970 0.545758880 0.290209840 0.521401190 0.200327050 0.317553530 0.508714970 0.369156840 0.201497430 0.559718970 0.164731200 0.141636140 0.594871630 0.285892560 0.594164890 0.585065090 0.316164550 0.616746490 0.501848550 0.448854060 0.629870970 0.716326000 0.317315620 0.681735830 0.768609140 0.443502170 0.403219260 0.474288710 0.416539920 0.354328320 0.458252520 0.583989250 0.471950570 0.554852530 0.368650130 0.582035500 0.371894680 0.439476430 0.592678310 0.387288680 0.632594360 0.597471450 0.259946380 0.313456090 0.212083050 0.496681690 0.398430600 0.231533850 0.576128690 0.364135300 0.264684160 0.541514500 0.169591620 0.270507260 0.372149080 0.356956970 0.307380620 0.376094540 0.264367890 0.248885250 0.378024760 0.246436170 0.118931260 0.460263100 0.191155510 0.129921870 0.436325830 0.303410570 0.167862150 0.414265360 0.217605680 0.182990910 0.582727400 0.121469340 0.113260520 0.582540150 0.311990400 0.385349970 0.557454620 0.284320650 0.367973960 0.596283460 0.435229830 0.482112170 0.421719210 0.426750630 0.460399770 0.454532720 0.276782710 0.351951370 0.371181600 0.458490400 0.422936950 0.386129560 0.537873610 0.322703700 0.474650070 0.573115520 0.370298910 0.488575330 0.628057280 0.500571130 0.566836960 0.335348190 0.476960960 0.575940430 0.429989670 0.632333110 0.641956810 0.545421300 0.671041700 0.622002690 0.460257460 0.606865580 0.627123330 0.293558860 0.541539960 0.573612410 0.552430380 0.528957200 0.543340040 0.451241190 0.527095530 0.631555340 0.464549540 0.585811380 0.828064190 0.443164040 0.588616760 0.783141670 0.545513890 0.554490760 0.753490580 0.457403400 0.637862110 0.753792980 0.279424420 0.682105060 0.803605590 0.488143130 0.638859520 0.419017460 0.324411280 0.666515520 0.403728450 0.476009790 0.520693330 0.290645530 0.383662770 0.554270620 0.365541510 0.271319990 0.520367110 0.417927110 0.552863120 0.540104340 0.299107510 0.557592600 0.599103460 0.435923630 0.647796270 0.619660520 0.358174560 0.646038450 0.622075240 0.271040140 0.269236410 0.606989310 0.222181680 0.354681010 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) 0.22367311 0.52530787 0.33994661 0.27566311 0.39513929 0.29111771 0.14544739 0.45406607 0.24120609 0.63731038 0.64090048 0.47255594 0.54558622 0.58592893 0.48214637 0.58657720 0.77760961 0.47256408 0.27765143 0.48835777 0.29819179 0.17699661 0.53378411 0.25895624 0.36909341 0.53752954 0.37400680 0.45595921 0.47066098 0.37181350 0.38331857 0.42031341 0.49888712 0.59923860 0.57752899 0.42591118 0.63423256 0.72714550 0.42785796 0.62733290 0.42396754 0.42118096 0.56252235 0.32249664 0.35082882 0.55731837 0.36849497 0.54575888 0.29020984 0.52140119 0.20032705 0.31755353 0.50871497 0.36915684 0.20149743 0.55971897 0.16473120 0.14163614 0.59487163 0.28589256 0.59416489 0.58506509 0.31616455 0.61674649 0.50184855 0.44885406 0.62987097 0.71632600 0.31731562 0.68173583 0.76860914 0.44350217 0.40321926 0.47428871 0.41653992 0.35432832 0.45825252 0.58398925 0.47195057 0.55485253 0.36865013 0.58203550 0.37189468 0.43947643 0.59267831 0.38728868 0.63259436 0.59747145 0.25994638 0.31345609 0.21208305 0.49668169 0.39843060 0.23153385 0.57612869 0.36413530 0.26468416 0.54151450 0.16959162 0.27050726 0.37214908 0.35695697 0.30738062 0.37609454 0.26436789 0.24888525 0.37802476 0.24643617 0.11893126 0.46026310 0.19115551 0.12992187 0.43632583 0.30341057 0.16786215 0.41426536 0.21760568 0.18299091 0.58272740 0.12146934 0.11326052 0.58254015 0.31199040 0.38534997 0.55745462 0.28432065 0.36797396 0.59628346 0.43522983 0.48211217 0.42171921 0.42675063 0.46039977 0.45453272 0.27678271 0.35195137 0.37118160 0.45849040 0.42293695 0.38612956 0.53787361 0.32270370 0.47465007 0.57311552 0.37029891 0.48857533 0.62805728 0.50057113 0.56683696 0.33534819 0.47696096 0.57594043 0.42998967 0.63233311 0.64195681 0.54542130 0.67104170 0.62200269 0.46025746 0.60686558 0.62712333 0.29355886 0.54153996 0.57361241 0.55243038 0.52895720 0.54334004 0.45124119 0.52709553 0.63155534 0.46454954 0.58581138 0.82806419 0.44316404 0.58861676 0.78314167 0.54551389 0.55449076 0.75349058 0.45740340 0.63786211 0.75379298 0.27942442 0.68210506 0.80360559 0.48814313 0.63885952 0.41901746 0.32441128 0.66651552 0.40372845 0.47600979 0.52069333 0.29064553 0.38366277 0.55427062 0.36554151 0.27131999 0.52036711 0.41792711 0.55286312 0.54010434 0.29910751 0.55759260 0.59910346 0.43592363 0.64779627 0.61966052 0.35817456 0.64603845 0.62207524 0.27104014 0.26923641 0.60698931 0.22218168 0.35468101 position of ions in cartesian coordinates (Angst): 6.71019330 10.50615740 5.09919915 8.26989330 7.90278580 4.36676565 4.36342170 9.08132140 3.61809135 19.11931140 12.81800960 7.08833910 16.36758660 11.71857860 7.23219555 17.59731600 15.55219220 7.08846120 8.32954290 9.76715540 4.47287685 5.30989830 10.67568220 3.88434360 11.07280230 10.75059080 5.61010200 13.67877630 9.41321960 5.57720250 11.49955710 8.40626820 7.48330680 17.97715800 11.55057980 6.38866770 19.02697680 14.54291000 6.41786940 18.81998700 8.47935080 6.31771440 16.87567050 6.44993280 5.26243230 16.71955110 7.36989940 8.18638320 8.70629520 10.42802380 3.00490575 9.52660590 10.17429940 5.53735260 6.04492290 11.19437940 2.47096800 4.24908420 11.89743260 4.28838840 17.82494670 11.70130180 4.74246825 18.50239470 10.03697100 6.73281090 18.89612910 14.32652000 4.75973430 20.45207490 15.37218280 6.65253255 12.09657780 9.48577420 6.24809880 10.62984960 9.16505040 8.75983875 14.15851710 11.09705060 5.52975195 17.46106500 7.43789360 6.59214645 17.78034930 7.74577360 9.48891540 17.92414350 5.19892760 4.70184135 6.36249150 9.93363380 5.97645900 6.94601550 11.52257380 5.46202950 7.94052480 10.83029000 2.54387430 8.11521780 7.44298160 5.35435455 9.22141860 7.52189080 3.96551835 7.46655750 7.56049520 3.69654255 3.56793780 9.20526200 2.86733265 3.89765610 8.72651660 4.55115855 5.03586450 8.28530720 3.26408520 5.48972730 11.65454800 1.82204010 3.39781560 11.65080300 4.67985600 11.56049910 11.14909240 4.26480975 11.03921880 11.92566920 6.52844745 14.46336510 8.43438420 6.40125945 13.81199310 9.09065440 4.15174065 10.55854110 7.42363200 6.87735600 12.68810850 7.72259120 8.06810415 9.68111100 9.49300140 8.59673280 11.10896730 9.77150660 9.42085920 15.01713390 11.33673920 5.03022285 14.30882880 11.51880860 6.44984505 18.96999330 12.83913620 8.18131950 20.13125100 12.44005380 6.90386190 18.20596740 12.54246660 4.40338290 16.24619880 11.47224820 8.28645570 15.86871600 10.86680080 6.76861785 15.81286590 12.63110680 6.96824310 17.57434140 16.56128380 6.64746060 17.65850280 15.66283340 8.18270835 16.63472280 15.06981160 6.86105100 19.13586330 15.07585960 4.19136630 20.46315180 16.07211180 7.32214695 19.16578560 8.38034920 4.86616920 19.99546560 8.07456900 7.14014685 15.62079990 5.81291060 5.75494155 16.62811860 7.31083020 4.06979985 15.61101330 8.35854220 8.29294680 16.20313020 5.98215020 8.36388900 17.97310380 8.71847260 9.71694405 18.58981560 7.16349120 9.69057675 18.66225720 5.42080280 4.03854615 18.20967930 4.44363360 5.32021515 -------------------------------------------------------------------------------------------------------- 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 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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 2398 Maximum index for augmentation-charges 1422 (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) : 0.1454357E+04 (-0.4427629E+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 = 15601.77874054 -Hartree energ DENC = -21112.62825974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.93379458 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00949598 eigenvalues EBANDS = -1105.56802286 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1454.35670872 eV energy without entropy = 1454.36620470 energy(sigma->0) = 1454.35987405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218532E+04 (-0.1143548E+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 = 15601.77874054 -Hartree energ DENC = -21112.62825974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.93379458 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06527868 eigenvalues EBANDS = -2324.17514307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.82436318 eV energy without entropy = 235.75908450 energy(sigma->0) = 235.80260362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5972564E+03 (-0.5938884E+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 = 15601.77874054 -Hartree energ DENC = -21112.62825974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.93379458 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02339704 eigenvalues EBANDS = -2921.38964810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.43202350 eV energy without entropy = -361.45542054 energy(sigma->0) = -361.43982251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7109518E+02 (-0.7080656E+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 = 15601.77874054 -Hartree energ DENC = -21112.62825974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.93379458 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03545088 eigenvalues EBANDS = -2992.49688007 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.52720162 eV energy without entropy = -432.56265250 energy(sigma->0) = -432.53901858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583284E+01 (-0.1580429E+01) number of electron 183.9999890 magnetization augmentation part 8.2797325 magnetization Broyden mixing: rms(total) = 0.42759E+01 rms(broyden)= 0.42735E+01 rms(prec ) = 0.44353E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21112.62825974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.93379458 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03590014 eigenvalues EBANDS = -2994.08061331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.11048560 eV energy without entropy = -434.14638574 energy(sigma->0) = -434.12245231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584482E+02 (-0.1478595E+02) number of electron 183.9999917 magnetization augmentation part 6.3835275 magnetization Broyden mixing: rms(total) = 0.20882E+01 rms(broyden)= 0.20874E+01 rms(prec ) = 0.21263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21540.67066109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.11587738 PAW double counting = 10166.63656864 -10021.15596684 entropy T*S EENTRO = 0.03934873 eigenvalues EBANDS = -2540.25127847 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.26566552 eV energy without entropy = -388.30501424 energy(sigma->0) = -388.27878176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3468148E+01 (-0.1300006E+01) number of electron 183.9999921 magnetization augmentation part 6.0991177 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2909 1.2909 1.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21684.05692490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.26440004 PAW double counting = 15133.31529840 -14988.56527298 entropy T*S EENTRO = 0.02531325 eigenvalues EBANDS = -2400.80077786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.79751792 eV energy without entropy = -384.82283117 energy(sigma->0) = -384.80595567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1455940E+01 (-0.1973756E+00) number of electron 183.9999919 magnetization augmentation part 6.1891791 magnetization Broyden mixing: rms(total) = 0.42975E+00 rms(broyden)= 0.42969E+00 rms(prec ) = 0.44885E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2594 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21759.31157897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.25732362 PAW double counting = 17409.46945799 -17264.94661886 entropy T*S EENTRO = 0.05009890 eigenvalues EBANDS = -2327.88070675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34157793 eV energy without entropy = -383.39167683 energy(sigma->0) = -383.35827756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5377338E+00 (-0.8611326E-01) number of electron 183.9999919 magnetization augmentation part 6.1650882 magnetization Broyden mixing: rms(total) = 0.10675E+00 rms(broyden)= 0.10659E+00 rms(prec ) = 0.12732E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3276 2.3294 1.0628 1.0628 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21842.23116250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28797921 PAW double counting = 19077.42408159 -18933.19906640 entropy T*S EENTRO = 0.03593153 eigenvalues EBANDS = -2248.14205374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.80384416 eV energy without entropy = -382.83977569 energy(sigma->0) = -382.81582134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5939265E-01 (-0.2287871E-01) number of electron 183.9999920 magnetization augmentation part 6.1553482 magnetization Broyden mixing: rms(total) = 0.10952E+00 rms(broyden)= 0.10934E+00 rms(prec ) = 0.12572E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 2.3079 1.1365 0.9386 0.9386 0.4163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21862.95475821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89036809 PAW double counting = 19192.01637962 -19047.77640181 entropy T*S EENTRO = 0.05140857 eigenvalues EBANDS = -2227.99189391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.74445152 eV energy without entropy = -382.79586009 energy(sigma->0) = -382.76158771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2822059E-01 (-0.9617884E-02) number of electron 183.9999920 magnetization augmentation part 6.1505271 magnetization Broyden mixing: rms(total) = 0.72478E-01 rms(broyden)= 0.72330E-01 rms(prec ) = 0.89301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 2.2335 1.4286 1.0888 1.0888 0.8732 0.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21868.79612952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98307149 PAW double counting = 19181.36828885 -19037.10366713 entropy T*S EENTRO = 0.05137133 eigenvalues EBANDS = -2222.23961209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71623093 eV energy without entropy = -382.76760226 energy(sigma->0) = -382.73335471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.6718714E-02 (-0.9005383E-02) number of electron 183.9999920 magnetization augmentation part 6.1500914 magnetization Broyden mixing: rms(total) = 0.11249E+00 rms(broyden)= 0.11226E+00 rms(prec ) = 0.12838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0989 1.9913 1.9913 1.0791 1.0791 0.5831 0.5831 0.3852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21885.27911425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23165145 PAW double counting = 19162.47234671 -19018.14178165 entropy T*S EENTRO = 0.05358214 eigenvalues EBANDS = -2206.06664276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70951222 eV energy without entropy = -382.76309436 energy(sigma->0) = -382.72737293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3010787E-01 (-0.9255514E-02) number of electron 183.9999920 magnetization augmentation part 6.1517404 magnetization Broyden mixing: rms(total) = 0.36121E-01 rms(broyden)= 0.35707E-01 rms(prec ) = 0.50618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1911 2.4803 2.4803 1.1096 1.1096 0.9216 0.5156 0.5156 0.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21893.49864793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36596922 PAW double counting = 19154.61744331 -19010.26787777 entropy T*S EENTRO = 0.05044311 eigenvalues EBANDS = -2197.96718044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67940435 eV energy without entropy = -382.72984746 energy(sigma->0) = -382.69621872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1118464E-01 (-0.2321573E-02) number of electron 183.9999920 magnetization augmentation part 6.1471874 magnetization Broyden mixing: rms(total) = 0.41044E-01 rms(broyden)= 0.40974E-01 rms(prec ) = 0.50437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1958 2.6710 2.6710 1.1158 1.1158 0.9990 0.6840 0.6840 0.4106 0.4106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21915.48902117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73246410 PAW double counting = 19153.36239672 -19008.96805285 entropy T*S EENTRO = 0.05071842 eigenvalues EBANDS = -2176.37717107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.66821971 eV energy without entropy = -382.71893813 energy(sigma->0) = -382.68512585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4210420E-03 (-0.1959642E-02) number of electron 183.9999920 magnetization augmentation part 6.1449374 magnetization Broyden mixing: rms(total) = 0.17490E-01 rms(broyden)= 0.17420E-01 rms(prec ) = 0.25149E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 3.0228 2.5534 1.1808 1.1808 0.9860 0.7986 0.7986 0.5371 0.4390 0.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21926.45652770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.87979812 PAW double counting = 19142.63218955 -18998.22704479 entropy T*S EENTRO = 0.04992351 eigenvalues EBANDS = -2165.56658350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.66779867 eV energy without entropy = -382.71772218 energy(sigma->0) = -382.68443984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7598796E-02 (-0.3710469E-03) number of electron 183.9999920 magnetization augmentation part 6.1451572 magnetization Broyden mixing: rms(total) = 0.15234E-01 rms(broyden)= 0.15215E-01 rms(prec ) = 0.21059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2327 3.4145 2.5152 1.2934 1.2934 1.1582 0.7908 0.7908 0.7261 0.7261 0.4258 0.4258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21934.39621062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.93544768 PAW double counting = 19122.54971274 -18978.13433398 entropy T*S EENTRO = 0.05009628 eigenvalues EBANDS = -2157.70055570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.67539746 eV energy without entropy = -382.72549375 energy(sigma->0) = -382.69209622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9948863E-02 (-0.3762702E-03) number of electron 183.9999920 magnetization augmentation part 6.1453072 magnetization Broyden mixing: rms(total) = 0.10153E-01 rms(broyden)= 0.10110E-01 rms(prec ) = 0.13828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 4.4448 2.4864 2.1619 1.1642 1.1642 0.9716 0.7860 0.7860 0.5856 0.5856 0.4200 0.4200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21943.40087762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.00096805 PAW double counting = 19108.30452518 -18963.88391222 entropy T*S EENTRO = 0.05084156 eigenvalues EBANDS = -2148.77733741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.68534633 eV energy without entropy = -382.73618789 energy(sigma->0) = -382.70229351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7603548E-02 (-0.2739392E-03) number of electron 183.9999920 magnetization augmentation part 6.1450364 magnetization Broyden mixing: rms(total) = 0.59215E-02 rms(broyden)= 0.59184E-02 rms(prec ) = 0.79470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 5.1571 2.5617 2.3062 1.2338 1.1505 1.1505 0.8859 0.8859 0.7395 0.6089 0.6089 0.4209 0.4209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21950.76270849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04954847 PAW double counting = 19098.87716827 -18954.45267973 entropy T*S EENTRO = 0.05057738 eigenvalues EBANDS = -2141.47530191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.69294987 eV energy without entropy = -382.74352725 energy(sigma->0) = -382.70980900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9595864E-02 (-0.1673245E-03) number of electron 183.9999920 magnetization augmentation part 6.1446488 magnetization Broyden mixing: rms(total) = 0.63781E-02 rms(broyden)= 0.63688E-02 rms(prec ) = 0.74257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 5.5287 2.5891 2.5074 1.2696 1.2696 1.1694 1.0194 1.0194 0.7200 0.7200 0.5760 0.5760 0.4201 0.4201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21954.10303847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.05654189 PAW double counting = 19100.22079534 -18955.79718279 entropy T*S EENTRO = 0.05048778 eigenvalues EBANDS = -2138.15059562 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70254574 eV energy without entropy = -382.75303352 energy(sigma->0) = -382.71937500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5906767E-02 (-0.7401356E-04) number of electron 183.9999920 magnetization augmentation part 6.1443248 magnetization Broyden mixing: rms(total) = 0.87519E-02 rms(broyden)= 0.87379E-02 rms(prec ) = 0.98848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 6.0967 2.9356 2.5236 1.9510 1.1851 1.1851 0.8480 0.8480 0.8849 0.8849 0.7478 0.6008 0.6008 0.4208 0.4208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21955.34248256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.05623244 PAW double counting = 19106.95215734 -18962.52986217 entropy T*S EENTRO = 0.05084624 eigenvalues EBANDS = -2136.91578993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70845250 eV energy without entropy = -382.75929874 energy(sigma->0) = -382.72540125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5754675E-02 (-0.4414381E-04) number of electron 183.9999920 magnetization augmentation part 6.1441713 magnetization Broyden mixing: rms(total) = 0.39128E-02 rms(broyden)= 0.39060E-02 rms(prec ) = 0.44417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5399 6.9604 3.2743 2.3837 2.1824 1.2103 1.2103 0.9846 0.9846 1.0297 0.7925 0.7925 0.8077 0.5921 0.5921 0.4207 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21956.39344969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04879727 PAW double counting = 19113.25663281 -18968.83360914 entropy T*S EENTRO = 0.05055365 eigenvalues EBANDS = -2135.86357823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71420718 eV energy without entropy = -382.76476083 energy(sigma->0) = -382.73105840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2905977E-02 (-0.3531863E-04) number of electron 183.9999920 magnetization augmentation part 6.1444982 magnetization Broyden mixing: rms(total) = 0.36138E-02 rms(broyden)= 0.35923E-02 rms(prec ) = 0.40865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 7.1260 3.2981 2.3772 2.2045 1.2537 1.0624 1.0624 1.1016 1.1016 0.7691 0.7691 0.4207 0.4207 0.6592 0.6592 0.6226 0.6226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21956.78145802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.04126682 PAW double counting = 19113.95083387 -18969.52626488 entropy T*S EENTRO = 0.05043515 eigenvalues EBANDS = -2135.47237224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71711316 eV energy without entropy = -382.76754831 energy(sigma->0) = -382.73392487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1195656E-02 (-0.6470282E-05) number of electron 183.9999920 magnetization augmentation part 6.1444534 magnetization Broyden mixing: rms(total) = 0.27079E-02 rms(broyden)= 0.27071E-02 rms(prec ) = 0.30398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5382 7.3872 3.6354 2.3067 2.3067 1.3691 1.3691 0.9430 0.9430 1.0693 1.0693 0.7918 0.7918 0.8354 0.8354 0.4207 0.4207 0.5964 0.5964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21956.86440754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03986703 PAW double counting = 19114.57586257 -18970.15132080 entropy T*S EENTRO = 0.05042882 eigenvalues EBANDS = -2135.38918503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71830881 eV energy without entropy = -382.76873763 energy(sigma->0) = -382.73511842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1288159E-02 (-0.8015498E-05) number of electron 183.9999920 magnetization augmentation part 6.1443531 magnetization Broyden mixing: rms(total) = 0.13234E-02 rms(broyden)= 0.13171E-02 rms(prec ) = 0.15057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5913 7.7128 4.0580 2.5297 2.5297 1.7710 1.2357 1.2357 0.8613 0.8613 0.9325 0.9325 1.0102 1.0102 0.7593 0.7593 0.4207 0.4207 0.5973 0.5973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21956.96755109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03710602 PAW double counting = 19115.10079453 -18970.67658853 entropy T*S EENTRO = 0.05048712 eigenvalues EBANDS = -2135.28429116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.71959697 eV energy without entropy = -382.77008409 energy(sigma->0) = -382.73642601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1080606E-02 (-0.5512723E-05) number of electron 183.9999920 magnetization augmentation part 6.1442067 magnetization Broyden mixing: rms(total) = 0.11206E-02 rms(broyden)= 0.11182E-02 rms(prec ) = 0.12601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6141 7.8448 4.5697 2.5993 2.5993 2.0892 0.9725 0.9725 1.1942 1.1942 0.9282 0.9282 0.9466 0.9466 0.9190 0.7705 0.7705 0.5972 0.5972 0.4207 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21957.05792498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03616730 PAW double counting = 19114.62978258 -18970.20577119 entropy T*S EENTRO = 0.05051964 eigenvalues EBANDS = -2135.19389706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72067758 eV energy without entropy = -382.77119722 energy(sigma->0) = -382.73751746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3463476E-03 (-0.7945529E-06) number of electron 183.9999920 magnetization augmentation part 6.1442134 magnetization Broyden mixing: rms(total) = 0.10561E-02 rms(broyden)= 0.10556E-02 rms(prec ) = 0.12017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6569 8.2407 4.9120 2.5831 2.5831 1.8900 1.8900 1.2154 1.2154 1.1264 0.9978 0.9978 0.8967 0.8967 0.8905 0.8905 0.7662 0.7662 0.4207 0.4207 0.5973 0.5973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21957.10820942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03588547 PAW double counting = 19114.22254411 -18969.79855564 entropy T*S EENTRO = 0.05053533 eigenvalues EBANDS = -2135.14366991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72102392 eV energy without entropy = -382.77155925 energy(sigma->0) = -382.73786903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2246924E-03 (-0.2619944E-05) number of electron 183.9999920 magnetization augmentation part 6.1443318 magnetization Broyden mixing: rms(total) = 0.53491E-03 rms(broyden)= 0.52985E-03 rms(prec ) = 0.59060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6451 8.3071 5.1447 2.6208 2.6208 1.9149 1.9149 1.0758 1.0758 1.1872 1.1872 1.2074 0.8669 0.8669 0.9214 0.9214 0.4207 0.4207 0.7697 0.7697 0.5973 0.5973 0.7847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21957.14262441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03503487 PAW double counting = 19113.56475973 -18969.14058428 entropy T*S EENTRO = 0.05050026 eigenvalues EBANDS = -2135.10878091 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72124862 eV energy without entropy = -382.77174888 energy(sigma->0) = -382.73808204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8006241E-04 (-0.3638322E-06) number of electron 183.9999920 magnetization augmentation part 6.1443114 magnetization Broyden mixing: rms(total) = 0.28290E-03 rms(broyden)= 0.28280E-03 rms(prec ) = 0.32430E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6184 8.2564 5.2120 2.6195 2.6195 2.0109 2.0109 1.1914 1.1914 1.1336 1.1336 1.0689 0.8647 0.8647 0.9519 0.9519 0.4207 0.4207 0.5973 0.5973 0.7909 0.7909 0.7619 0.7619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21957.15528119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03535884 PAW double counting = 19113.77800725 -18969.35401033 entropy T*S EENTRO = 0.05050179 eigenvalues EBANDS = -2135.09635118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72132868 eV energy without entropy = -382.77183047 energy(sigma->0) = -382.73816261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3946904E-04 (-0.2717842E-06) number of electron 183.9999920 magnetization augmentation part 6.1442602 magnetization Broyden mixing: rms(total) = 0.24065E-03 rms(broyden)= 0.24036E-03 rms(prec ) = 0.27760E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6336 8.3822 5.5469 2.9952 2.5452 1.6878 1.6878 1.5369 1.3583 1.3583 1.0287 1.0287 0.8872 0.8872 0.9556 0.9556 0.9901 0.9901 0.4207 0.4207 0.8198 0.7642 0.7642 0.5973 0.5973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21957.16315874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03553247 PAW double counting = 19113.86068522 -18969.43675010 entropy T*S EENTRO = 0.05050460 eigenvalues EBANDS = -2135.08862774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72136815 eV energy without entropy = -382.77187275 energy(sigma->0) = -382.73820302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6474216E-04 (-0.1330064E-06) number of electron 183.9999920 magnetization augmentation part 6.1442676 magnetization Broyden mixing: rms(total) = 0.13166E-03 rms(broyden)= 0.13146E-03 rms(prec ) = 0.16031E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6895 8.6224 5.8695 3.3666 2.3900 2.3900 1.8771 1.8771 1.2059 1.2059 1.2720 1.2720 0.8766 0.8766 1.0330 1.0330 0.9282 0.9282 0.8284 0.8284 0.7606 0.7606 0.5973 0.5973 0.4207 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21957.16591341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03533936 PAW double counting = 19113.60866081 -18969.18460329 entropy T*S EENTRO = 0.05050347 eigenvalues EBANDS = -2135.08586596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72143289 eV energy without entropy = -382.77193636 energy(sigma->0) = -382.73826738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5331112E-04 (-0.3216596E-06) number of electron 183.9999920 magnetization augmentation part 6.1443343 magnetization Broyden mixing: rms(total) = 0.25990E-03 rms(broyden)= 0.25968E-03 rms(prec ) = 0.27394E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6714 8.6406 5.9967 3.6111 2.5378 2.5378 1.7643 1.7643 1.3071 1.3071 1.0274 1.0274 1.1307 1.1307 0.9043 0.9043 0.8725 0.8725 0.4207 0.4207 0.5973 0.5973 0.9413 0.7645 0.7645 0.8067 0.8067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21957.17791778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03514712 PAW double counting = 19113.53862350 -18969.11443069 entropy T*S EENTRO = 0.05050468 eigenvalues EBANDS = -2135.07385917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72148620 eV energy without entropy = -382.77199088 energy(sigma->0) = -382.73832109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1185455E-04 (-0.6602088E-07) number of electron 183.9999920 magnetization augmentation part 6.1443221 magnetization Broyden mixing: rms(total) = 0.16444E-03 rms(broyden)= 0.16442E-03 rms(prec ) = 0.17465E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6962 8.6846 6.3418 3.9212 2.5319 2.5319 1.9308 1.9308 1.0953 1.0953 1.2707 1.2707 1.2313 0.8840 0.8840 1.0762 1.0762 0.9838 0.9838 0.4207 0.4207 0.5973 0.5973 0.7645 0.7645 0.8695 0.8695 0.7689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21957.18798842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03548232 PAW double counting = 19113.56160630 -18969.13754162 entropy T*S EENTRO = 0.05050456 eigenvalues EBANDS = -2135.06400734 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72149806 eV energy without entropy = -382.77200262 energy(sigma->0) = -382.73833291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.9553391E-05 (-0.1978377E-06) number of electron 183.9999920 magnetization augmentation part 6.1443221 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15601.77874054 -Hartree energ DENC = -21957.19451770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 468.03575577 PAW double counting = 19113.66692482 -18969.24296980 entropy T*S EENTRO = 0.05050481 eigenvalues EBANDS = -2135.05765164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72150761 eV energy without entropy = -382.77201242 energy(sigma->0) = -382.73834254 -------------------------------------------------------------------------------------------------------- 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 -57.5404 2 -57.3807 3 -57.9372 4 -57.6254 5 -57.5189 6 -58.0476 7 -93.0127 8 -93.4856 9 -92.9792 10 -92.7292 11 -92.7156 12 -93.1909 13 -93.6131 14 -93.1674 15 -92.8108 16 -92.7644 17 -79.3168 18 -79.6331 19 -80.3966 20 -80.2136 21 -79.7222 22 -79.9171 23 -80.5406 24 -80.3101 25 -71.9562 26 -72.1637 27 -72.1468 28 -71.9315 29 -72.1462 30 -72.2882 31 -41.6576 32 -41.5636 33 -43.3650 34 -41.1765 35 -41.1339 36 -41.2374 37 -41.7357 38 -41.7704 39 -41.7034 40 -44.7226 41 -44.6623 42 -39.6567 43 -39.6776 44 -39.8841 45 -39.7924 46 -39.6636 47 -39.7739 48 -42.8760 49 -42.8977 50 -42.7911 51 -42.8440 52 -41.8281 53 -41.7855 54 -43.6785 55 -41.6100 56 -41.6989 57 -41.6876 58 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-5.8132 2.00005 89 -5.3867 2.06550 90 -5.3633 2.04715 91 -5.3331 1.99675 92 -5.2983 1.89056 93 -0.8420 -0.00000 94 -0.7373 -0.00000 95 -0.4223 -0.00000 96 -0.2672 -0.00000 97 -0.1825 -0.00000 98 -0.1117 -0.00000 99 -0.0193 -0.00000 100 0.0201 -0.00000 101 0.1753 0.00000 102 0.2313 0.00000 103 0.2681 0.00000 104 0.3476 0.00000 105 0.3810 0.00000 106 0.4262 0.00000 107 0.5181 0.00000 108 0.5710 0.00000 109 0.5956 0.00000 110 0.6212 0.00000 111 0.6750 0.00000 112 0.6814 0.00000 113 0.7085 0.00000 114 0.7301 0.00000 115 0.7699 0.00000 116 0.8054 0.00000 117 0.8085 0.00000 118 0.8436 0.00000 119 0.8533 0.00000 120 0.8918 0.00000 121 0.9068 0.00000 122 0.9443 0.00000 123 0.9849 0.00000 124 1.0546 0.00000 125 1.0750 0.00000 126 1.0871 0.00000 127 1.1240 0.00000 128 1.1388 0.00000 129 1.1724 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.533 17.994 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005 0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002 -0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430 -0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.009 -0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003 0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.632 total augmentation occupancy for first ion, spin component: 1 7.238 -3.065 0.100 0.203 -0.037 0.015 0.032 -0.006 -3.065 1.325 -0.075 -0.160 0.036 -0.008 -0.018 0.004 0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4770.81223 4846.83211 5984.12164 734.96294 -487.37811 1162.66144 Hartree 6710.53967 6977.74250 8268.89774 645.49090 -413.32799 1124.55043 E(xc) -724.39177 -724.93330 -724.76374 0.25226 -0.31359 0.06432 Local -13468.71478-13814.38156-16225.32712 -1375.56633 878.81917 -2290.50347 n-local -65.33431 -62.00028 -63.07908 -1.35958 -0.22563 -2.71471 augment 10.77316 10.09690 9.98787 -0.26988 1.42908 0.03322 Kinetic 2750.27816 2743.98462 2728.78808 -1.74448 21.89323 7.81068 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2748919 -9.8962687 -8.6118538 1.7658327 0.8961509 1.9019206 in kB -0.5829953 -1.7617308 -1.5330797 0.3143530 0.1595325 0.3385793 external PRESSURE = -1.2926019 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.295E+02 0.103E+03 -.118E+01 0.137E+01 0.330E+01 0.102E-03 -.341E-04 0.163E-03 0.655E+02 0.184E+03 0.286E+02 -.652E+02 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-.315E+02 -.571E+02 -.572E+02 0.328E+02 0.639E+02 0.589E+02 -.129E+01 -.685E+01 -.169E+01 -.348E-04 -.946E-04 -.474E-04 -.784E+02 0.583E+02 -.461E+02 0.840E+02 -.624E+02 0.476E+02 -.565E+01 0.414E+01 -.150E+01 -.108E-03 0.995E-04 -.413E-04 -.720E+02 0.126E+02 0.656E+02 0.772E+02 -.111E+02 -.704E+02 -.515E+01 -.154E+01 0.478E+01 0.182E-03 0.101E-03 -.141E-03 -.367E+02 0.846E+02 -.325E+02 0.386E+02 -.900E+02 0.369E+02 -.195E+01 0.539E+01 -.432E+01 0.630E-04 -.138E-03 0.178E-03 ----------------------------------------------------------------------------------------------- 0.338E+02 -.544E+02 -.325E+02 0.163E-12 0.284E-12 -.206E-12 -.338E+02 0.544E+02 0.325E+02 -.113E-02 -.315E-05 0.298E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71019 10.50616 5.09920 0.003094 -0.002964 -0.003255 8.26989 7.90279 4.36677 0.000089 -0.000627 0.003939 4.36342 9.08132 3.61809 0.002974 0.000328 -0.000161 19.11931 12.81801 7.08834 0.415370 0.190380 0.033958 16.36759 11.71858 7.23220 -0.461765 -0.345810 0.028587 17.59732 15.55219 7.08846 0.009133 -0.025193 -0.001535 8.32954 9.76716 4.47288 -0.008290 0.003873 -0.004119 5.30990 10.67568 3.88434 0.007820 -0.004325 0.004002 11.07280 10.75059 5.61010 -0.090795 0.091949 -0.025326 13.67878 9.41322 5.57720 0.244831 0.630455 -0.097657 11.49956 8.40627 7.48331 -0.102881 -0.136381 0.114994 17.97716 11.55058 6.38867 0.265418 0.105099 0.141832 19.02698 14.54291 6.41787 0.037059 0.110569 -0.054048 18.81999 8.47935 6.31771 0.036863 -0.090989 -0.002763 16.87567 6.44993 5.26243 -0.022325 0.055604 0.004959 16.71955 7.36990 8.18638 0.101153 -0.018700 0.118674 8.70630 10.42802 3.00491 -0.006248 -0.012849 -0.007735 9.52661 10.17430 5.53735 -0.059947 0.011313 0.002642 6.04492 11.19438 2.47097 -0.000688 0.010591 0.000887 4.24908 11.89743 4.28839 -0.004238 0.000897 0.003595 17.82495 11.70130 4.74247 -0.025349 0.073640 0.177636 18.50239 10.03697 6.73281 0.153655 -0.070036 -0.010962 18.89613 14.32652 4.75973 0.013996 -0.009858 0.007343 20.45207 15.37218 6.65253 0.028316 0.038493 -0.014693 12.09658 9.48577 6.24810 -0.251817 -0.114489 -0.077967 10.62985 9.16505 8.75984 -0.032084 0.014859 0.051806 14.15852 11.09705 5.52975 -0.000446 -0.153593 0.252417 17.46107 7.43789 6.59215 -0.019361 -0.010610 -0.056826 17.78035 7.74577 9.48892 0.023883 -0.002115 -0.002843 17.92414 5.19893 4.70184 0.003273 -0.015266 -0.011064 6.36249 9.93363 5.97646 -0.001265 0.001767 -0.002061 6.94602 11.52257 5.46203 0.000153 0.001653 -0.003861 7.94052 10.83029 2.54387 -0.001890 0.000515 -0.003573 8.11522 7.44298 5.35435 -0.002524 -0.003998 0.003688 9.22142 7.52189 3.96552 -0.000871 -0.002392 0.000344 7.46656 7.56050 3.69654 0.000966 0.004350 0.000438 3.56794 9.20526 2.86733 -0.000979 0.001122 -0.001077 3.89766 8.72652 4.55116 -0.001028 0.004530 -0.003129 5.03586 8.28531 3.26409 -0.004040 -0.002990 -0.000993 5.48973 11.65455 1.82204 -0.006270 0.004852 -0.001713 3.39782 11.65080 4.67986 -0.005053 -0.010293 0.005899 11.56050 11.14909 4.26481 -0.046667 -0.027824 -0.038100 11.03922 11.92567 6.52845 0.015791 -0.000987 0.010478 14.46337 8.43438 6.40126 -0.023624 0.132917 -0.115368 13.81199 9.09065 4.15174 -0.135368 -0.442510 -0.433632 10.55854 7.42363 6.87736 -0.025967 -0.047241 0.016083 12.68811 7.72259 8.06810 -0.002085 0.001517 -0.008980 9.68111 9.49300 8.59673 -0.017354 -0.001358 -0.002902 11.10897 9.77151 9.42086 0.005038 0.009500 0.017058 15.01713 11.33674 5.03022 -0.138961 -0.100704 -0.497323 14.30883 11.51881 6.44985 -0.591775 0.000931 -0.139574 18.96999 12.83914 8.18132 0.037888 -0.022057 -0.031827 20.13125 12.44005 6.90386 0.389491 0.101360 0.032572 18.20597 12.54247 4.40338 -0.091849 -0.051080 0.011771 16.24620 11.47225 8.28646 0.480114 0.332264 0.447555 15.86872 10.86680 6.76862 -0.244268 -0.150102 -0.054925 15.81287 12.63111 6.96824 0.099036 -0.001589 0.144423 17.57434 16.56128 6.64746 0.011870 -0.020933 0.001160 17.65850 15.66283 8.18271 0.002461 0.001529 -0.003006 16.63472 15.06981 6.86105 0.000086 0.004392 0.001067 19.13586 15.07586 4.19137 -0.006467 -0.011901 -0.000250 20.46315 16.07211 7.32215 0.001588 0.022780 0.007528 19.16579 8.38035 4.86617 -0.001193 0.002860 0.003743 19.99547 8.07457 7.14015 0.013814 0.001631 0.002885 15.62080 5.81291 5.75494 0.008857 -0.004706 0.001067 16.62812 7.31083 4.06980 0.004141 -0.012379 0.019644 15.61101 8.35854 8.29295 0.012043 0.014958 0.060984 16.20313 5.98215 8.36389 -0.003356 -0.006610 -0.009851 17.97310 8.71847 9.71694 -0.003860 -0.038815 -0.006164 18.58982 7.16349 9.69058 -0.003866 0.016051 0.005868 18.66226 5.42080 4.03855 0.010434 -0.000883 -0.014534 18.20968 4.44363 5.32022 0.006118 -0.024371 0.002272 ----------------------------------------------------------------------------------- total drift: -0.006026 -0.029026 -0.023472 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.7215076094 eV energy without entropy= -382.7720124161 energy(sigma->0) = -382.73834254 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.675 1.511 0.014 2.199 5 0.678 1.536 0.018 2.232 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.334 1.960 8 0.672 0.958 0.318 1.948 9 0.679 0.961 0.266 1.906 10 0.684 0.997 0.239 1.920 11 0.680 0.988 0.240 1.907 12 0.668 0.986 0.354 2.009 13 0.672 0.960 0.319 1.952 14 0.674 0.967 0.276 1.916 15 0.679 0.980 0.236 1.895 16 0.680 0.981 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.944 0.010 4.198 22 1.234 2.983 0.005 4.221 23 1.241 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.209 0.006 3.189 26 0.963 2.238 0.014 3.215 27 0.982 2.206 0.016 3.203 28 0.974 2.196 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.155 0.001 0.000 0.155 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.163 54 0.147 0.006 0.000 0.153 55 0.163 0.002 0.000 0.165 56 0.164 0.003 0.000 0.167 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 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 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.15 55.86 3.06 92.07 total amount of memory used by VASP MPI-rank0 563026. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7994. 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): 735.653 User time (sec): 659.698 System time (sec): 75.955 Elapsed time (sec): 738.096 Maximum memory used (kb): 1305452. Average memory used (kb): N/A Minor page faults: 381891 Major page faults: 0 Voluntary context switches: 13349