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 06:03:17 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 1.11 8 1.85 7 1.88 2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.146 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.644 0.473- 53 1.09 52 1.12 12 1.78 13 1.87 5 0.561 0.588 0.514- 55 1.13 57 1.18 56 1.25 12 1.85 6 0.587 0.777 0.472- 60 1.10 59 1.10 58 1.10 13 1.89 7 0.277 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.177 0.534 0.259- 20 1.66 19 1.68 1 1.85 3 1.87 9 0.368 0.538 0.373- 42 1.47 43 1.50 18 1.65 25 1.75 10 0.447 0.466 0.350- 45 1.47 44 1.57 25 1.73 27 1.97 11 0.382 0.419 0.500- 47 1.50 46 1.50 26 1.73 25 1.74 12 0.609 0.581 0.437- 22 1.65 21 1.70 4 1.78 5 1.85 13 0.636 0.729 0.427- 24 1.66 23 1.68 4 1.87 6 1.89 14 0.628 0.423 0.422- 64 1.49 63 1.51 22 1.63 28 1.75 15 0.562 0.322 0.351- 65 1.49 66 1.50 30 1.74 28 1.74 16 0.558 0.368 0.547- 67 1.49 68 1.50 29 1.70 28 1.78 17 0.290 0.520 0.200- 33 0.98 7 1.65 18 0.316 0.511 0.370- 9 1.65 7 1.65 19 0.202 0.561 0.165- 40 0.97 8 1.68 20 0.142 0.594 0.287- 41 0.97 8 1.66 21 0.590 0.588 0.330- 54 0.99 12 1.70 22 0.622 0.502 0.448- 14 1.63 12 1.65 23 0.631 0.716 0.317- 61 0.97 13 1.68 24 0.683 0.773 0.441- 62 0.97 13 1.66 25 0.399 0.470 0.413- 10 1.73 11 1.74 9 1.75 26 0.354 0.458 0.586- 48 1.01 49 1.02 11 1.73 27 0.445 0.562 0.323- 51 1.09 10 1.97 28 0.582 0.372 0.439- 15 1.74 14 1.75 16 1.78 29 0.593 0.387 0.631- 69 1.02 70 1.02 16 1.70 30 0.597 0.259 0.312- 72 1.01 71 1.01 15 1.74 31 0.212 0.497 0.399- 1 1.10 32 0.232 0.576 0.364- 1 1.11 33 0.265 0.542 0.169- 17 0.98 34 0.271 0.372 0.357- 2 1.10 35 0.307 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.461 0.191- 3 1.10 38 0.130 0.437 0.304- 3 1.10 39 0.168 0.414 0.218- 3 1.10 40 0.183 0.583 0.122- 19 0.97 41 0.113 0.582 0.313- 20 0.97 42 0.383 0.557 0.283- 9 1.47 43 0.369 0.596 0.436- 9 1.50 44 0.482 0.434 0.417- 10 1.57 45 0.456 0.437 0.262- 10 1.47 46 0.351 0.368 0.461- 11 1.50 47 0.423 0.386 0.538- 11 1.50 48 0.323 0.475 0.574- 26 1.01 49 0.370 0.489 0.629- 26 1.02 50 0.488 0.562 0.320- 51 0.432 0.585 0.384- 27 1.09 52 0.636 0.643 0.544- 4 1.12 53 0.682 0.629 0.463- 4 1.09 54 0.604 0.625 0.296- 21 0.99 55 0.559 0.588 0.589- 5 1.13 56 0.560 0.528 0.490- 5 1.25 57 0.535 0.622 0.479- 5 1.18 58 0.586 0.828 0.443- 6 1.10 59 0.589 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.637 0.754 0.278- 23 0.97 62 0.682 0.806 0.488- 24 0.97 63 0.639 0.419 0.324- 14 1.51 64 0.667 0.403 0.476- 14 1.49 65 0.521 0.291 0.384- 15 1.49 66 0.554 0.366 0.272- 15 1.50 67 0.521 0.418 0.558- 16 1.49 68 0.540 0.298 0.558- 16 1.50 69 0.599 0.435 0.648- 29 1.02 70 0.620 0.358 0.647- 29 1.02 71 0.622 0.271 0.269- 30 1.01 72 0.606 0.222 0.353- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.223670430 0.525339130 0.339938170 0.275806970 0.394883570 0.291681280 0.145648510 0.454147950 0.241332090 0.647205780 0.644105410 0.472798200 0.561433120 0.588361430 0.514337650 0.586785730 0.777119760 0.471991400 0.277202930 0.488097700 0.298058400 0.177252270 0.533810630 0.259067660 0.367687850 0.537610320 0.372657100 0.447281240 0.466054740 0.350443010 0.382145440 0.418981740 0.500488880 0.609148380 0.581333340 0.436897850 0.636152260 0.729109000 0.426541690 0.628110720 0.422936430 0.421824260 0.562479400 0.322432830 0.351426400 0.557615210 0.368079390 0.547211200 0.289981370 0.519923630 0.199657380 0.315760220 0.510690120 0.370376500 0.201772890 0.560746720 0.165336890 0.141788480 0.594215260 0.287071170 0.590441160 0.587729800 0.330142120 0.621543800 0.501534910 0.448241500 0.630730430 0.716313110 0.316639840 0.682766430 0.772778300 0.441339910 0.398860970 0.470121580 0.412897570 0.353747350 0.457627470 0.586450480 0.444692930 0.562171260 0.322602110 0.581795550 0.371637500 0.438696010 0.593358760 0.386751530 0.631436650 0.596846130 0.259182620 0.312044780 0.212242160 0.496723200 0.398526110 0.231993030 0.576108350 0.363914510 0.264884870 0.541505240 0.169234420 0.270528670 0.371648040 0.357219450 0.307453100 0.375632370 0.264987190 0.249032660 0.378120050 0.246875420 0.119121060 0.460569600 0.191386680 0.130021890 0.436722760 0.303670270 0.167818300 0.413979630 0.217936490 0.182836830 0.582914770 0.121818930 0.113348670 0.581603380 0.312785030 0.383495360 0.556854680 0.283182150 0.368589870 0.596105850 0.435670010 0.481698170 0.433701040 0.416767390 0.456318400 0.436557470 0.262229760 0.350913750 0.368379270 0.460615230 0.423079890 0.386136100 0.537728500 0.322595410 0.475028860 0.573878420 0.369870160 0.488960660 0.628862470 0.487607370 0.562393280 0.320208830 0.432451400 0.584966820 0.383888720 0.635517820 0.642524700 0.543519670 0.681941860 0.628845030 0.463479530 0.603809270 0.625075510 0.295668280 0.558526340 0.588221010 0.589183630 0.560495510 0.528408720 0.490066600 0.534589830 0.622120500 0.478698780 0.585813980 0.827711720 0.442509180 0.588601390 0.783218640 0.544916830 0.554441000 0.753592620 0.456892050 0.637496360 0.753691450 0.277804440 0.682321940 0.805638640 0.488469070 0.638729100 0.418505150 0.323530350 0.667169390 0.402759800 0.476381290 0.520541270 0.290525610 0.383866960 0.554013580 0.365715590 0.271663060 0.521039930 0.417876520 0.557934500 0.539916110 0.298366270 0.557591860 0.598731340 0.435444650 0.648051020 0.620384220 0.358016860 0.646950270 0.621541180 0.270955090 0.268595020 0.606442710 0.221650230 0.353021540 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) 0.22367043 0.52533913 0.33993817 0.27580697 0.39488357 0.29168128 0.14564851 0.45414795 0.24133209 0.64720578 0.64410541 0.47279820 0.56143312 0.58836143 0.51433765 0.58678573 0.77711976 0.47199140 0.27720293 0.48809770 0.29805840 0.17725227 0.53381063 0.25906766 0.36768785 0.53761032 0.37265710 0.44728124 0.46605474 0.35044301 0.38214544 0.41898174 0.50048888 0.60914838 0.58133334 0.43689785 0.63615226 0.72910900 0.42654169 0.62811072 0.42293643 0.42182426 0.56247940 0.32243283 0.35142640 0.55761521 0.36807939 0.54721120 0.28998137 0.51992363 0.19965738 0.31576022 0.51069012 0.37037650 0.20177289 0.56074672 0.16533689 0.14178848 0.59421526 0.28707117 0.59044116 0.58772980 0.33014212 0.62154380 0.50153491 0.44824150 0.63073043 0.71631311 0.31663984 0.68276643 0.77277830 0.44133991 0.39886097 0.47012158 0.41289757 0.35374735 0.45762747 0.58645048 0.44469293 0.56217126 0.32260211 0.58179555 0.37163750 0.43869601 0.59335876 0.38675153 0.63143665 0.59684613 0.25918262 0.31204478 0.21224216 0.49672320 0.39852611 0.23199303 0.57610835 0.36391451 0.26488487 0.54150524 0.16923442 0.27052867 0.37164804 0.35721945 0.30745310 0.37563237 0.26498719 0.24903266 0.37812005 0.24687542 0.11912106 0.46056960 0.19138668 0.13002189 0.43672276 0.30367027 0.16781830 0.41397963 0.21793649 0.18283683 0.58291477 0.12181893 0.11334867 0.58160338 0.31278503 0.38349536 0.55685468 0.28318215 0.36858987 0.59610585 0.43567001 0.48169817 0.43370104 0.41676739 0.45631840 0.43655747 0.26222976 0.35091375 0.36837927 0.46061523 0.42307989 0.38613610 0.53772850 0.32259541 0.47502886 0.57387842 0.36987016 0.48896066 0.62886247 0.48760737 0.56239328 0.32020883 0.43245140 0.58496682 0.38388872 0.63551782 0.64252470 0.54351967 0.68194186 0.62884503 0.46347953 0.60380927 0.62507551 0.29566828 0.55852634 0.58822101 0.58918363 0.56049551 0.52840872 0.49006660 0.53458983 0.62212050 0.47869878 0.58581398 0.82771172 0.44250918 0.58860139 0.78321864 0.54491683 0.55444100 0.75359262 0.45689205 0.63749636 0.75369145 0.27780444 0.68232194 0.80563864 0.48846907 0.63872910 0.41850515 0.32353035 0.66716939 0.40275980 0.47638129 0.52054127 0.29052561 0.38386696 0.55401358 0.36571559 0.27166306 0.52103993 0.41787652 0.55793450 0.53991611 0.29836627 0.55759186 0.59873134 0.43544465 0.64805102 0.62038422 0.35801686 0.64695027 0.62154118 0.27095509 0.26859502 0.60644271 0.22165023 0.35302154 position of ions in cartesian coordinates (Angst): 6.71011290 10.50678260 5.09907255 8.27420910 7.89767140 4.37521920 4.36945530 9.08295900 3.61998135 19.41617340 12.88210820 7.09197300 16.84299360 11.76722860 7.71506475 17.60357190 15.54239520 7.07987100 8.31608790 9.76195400 4.47087600 5.31756810 10.67621260 3.88601490 11.03063550 10.75220640 5.58985650 13.41843720 9.32109480 5.25664515 11.46436320 8.37963480 7.50733320 18.27445140 11.62666680 6.55346775 19.08456780 14.58218000 6.39812535 18.84332160 8.45872860 6.32736390 16.87438200 6.44865660 5.27139600 16.72845630 7.36158780 8.20816800 8.69944110 10.39847260 2.99486070 9.47280660 10.21380240 5.55564750 6.05318670 11.21493440 2.48005335 4.25365440 11.88430520 4.30606755 17.71323480 11.75459600 4.95213180 18.64631400 10.03069820 6.72362250 18.92191290 14.32626220 4.74959760 20.48299290 15.45556600 6.62009865 11.96582910 9.40243160 6.19346355 10.61242050 9.15254940 8.79675720 13.34078790 11.24342520 4.83903165 17.45386650 7.43275000 6.58044015 17.80076280 7.73503060 9.47154975 17.90538390 5.18365240 4.68067170 6.36726480 9.93446400 5.97789165 6.95979090 11.52216700 5.45871765 7.94654610 10.83010480 2.53851630 8.11586010 7.43296080 5.35829175 9.22359300 7.51264740 3.97480785 7.47097980 7.56240100 3.70313130 3.57363180 9.21139200 2.87080020 3.90065670 8.73445520 4.55505405 5.03454900 8.27959260 3.26904735 5.48510490 11.65829540 1.82728395 3.40046010 11.63206760 4.69177545 11.50486080 11.13709360 4.24773225 11.05769610 11.92211700 6.53505015 14.45094510 8.67402080 6.25151085 13.68955200 8.73114940 3.93344640 10.52741250 7.36758540 6.90922845 12.69239670 7.72272200 8.06592750 9.67786230 9.50057720 8.60817630 11.09610480 9.77921320 9.43293705 14.62822110 11.24786560 4.80313245 12.97354200 11.69933640 5.75833080 19.06553460 12.85049400 8.15279505 20.45825580 12.57690060 6.95219295 18.11427810 12.50151020 4.43502420 16.75579020 11.76442020 8.83775445 16.81486530 10.56817440 7.35099900 16.03769490 12.44241000 7.18048170 17.57441940 16.55423440 6.63763770 17.65804170 15.66437280 8.17375245 16.63323000 15.07185240 6.85338075 19.12489080 15.07382900 4.16706660 20.46965820 16.11277280 7.32703605 19.16187300 8.37010300 4.85295525 20.01508170 8.05519600 7.14571935 15.61623810 5.81051220 5.75800440 16.62040740 7.31431180 4.07494590 15.63119790 8.35753040 8.36901750 16.19748330 5.96732540 8.36387790 17.96194020 8.70889300 9.72076530 18.61152660 7.16033720 9.70425405 18.64623540 5.41910180 4.02892530 18.19328130 4.43300460 5.29532310 -------------------------------------------------------------------------------------------------------- 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 563042. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8010. 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 2409 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) : 0.1438905E+04 (-0.4417626E+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 = 15238.33891748 -Hartree energ DENC = -20770.20955257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75642008 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00973355 eigenvalues EBANDS = -1098.84078215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1438.90468856 eV energy without entropy = 1438.89495501 energy(sigma->0) = 1438.90144405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1206288E+04 (-0.1131866E+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 = 15238.33891748 -Hartree energ DENC = -20770.20955257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75642008 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03336975 eigenvalues EBANDS = -2305.15204613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.61706078 eV energy without entropy = 232.58369103 energy(sigma->0) = 232.60593753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5870357E+03 (-0.5819693E+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 = 15238.33891748 -Hartree energ DENC = -20770.20955257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75642008 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01266601 eigenvalues EBANDS = -2892.16699388 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.41859070 eV energy without entropy = -354.43125671 energy(sigma->0) = -354.42281270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7278284E+02 (-0.7239165E+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 = 15238.33891748 -Hartree energ DENC = -20770.20955257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75642008 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -2964.94875936 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.20142629 eV energy without entropy = -427.21302219 energy(sigma->0) = -427.20529159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1740725E+01 (-0.1736564E+01) number of electron 183.9999965 magnetization augmentation part 8.1879666 magnetization Broyden mixing: rms(total) = 0.42161E+01 rms(broyden)= 0.42136E+01 rms(prec ) = 0.43748E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -20770.20955257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75642008 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -2966.68948448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.94215142 eV energy without entropy = -428.95374732 energy(sigma->0) = -428.94601672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4459195E+02 (-0.1470582E+02) number of electron 183.9999973 magnetization augmentation part 6.2691865 magnetization Broyden mixing: rms(total) = 0.20566E+01 rms(broyden)= 0.20558E+01 rms(prec ) = 0.20938E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1399 1.1399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21192.95806501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.52768082 PAW double counting = 10056.88947505 -9911.27123466 entropy T*S EENTRO = 0.01685870 eigenvalues EBANDS = -2519.13553784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.35019987 eV energy without entropy = -384.36705856 energy(sigma->0) = -384.35581943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3331417E+01 (-0.1165492E+01) number of electron 183.9999976 magnetization augmentation part 6.0082259 magnetization Broyden mixing: rms(total) = 0.10288E+01 rms(broyden)= 0.10285E+01 rms(prec ) = 0.10545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2826 1.2826 1.2826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21328.16878145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.17401531 PAW double counting = 14783.89150025 -14638.89869302 entropy T*S EENTRO = 0.04188164 eigenvalues EBANDS = -2387.63932900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.01878319 eV energy without entropy = -381.06066483 energy(sigma->0) = -381.03274374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1398153E+01 (-0.3056910E+00) number of electron 183.9999975 magnetization augmentation part 6.0921863 magnetization Broyden mixing: rms(total) = 0.42635E+00 rms(broyden)= 0.42629E+00 rms(prec ) = 0.44502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 2.2538 1.0655 1.0655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21404.75887655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.16333665 PAW double counting = 16993.13557033 -16848.34734840 entropy T*S EENTRO = 0.01429602 eigenvalues EBANDS = -2313.40823134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.62063021 eV energy without entropy = -379.63492623 energy(sigma->0) = -379.62539555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5604091E+00 (-0.6411179E-01) number of electron 183.9999975 magnetization augmentation part 6.0673021 magnetization Broyden mixing: rms(total) = 0.94108E-01 rms(broyden)= 0.94053E-01 rms(prec ) = 0.11469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3786 2.3003 1.0131 1.0131 1.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21486.13279427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.12398651 PAW double counting = 18617.91309339 -18473.38621397 entropy T*S EENTRO = 0.01248553 eigenvalues EBANDS = -2235.17140138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.06022112 eV energy without entropy = -379.07270665 energy(sigma->0) = -379.06438296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6210275E-01 (-0.1175671E-01) number of electron 183.9999975 magnetization augmentation part 6.0543939 magnetization Broyden mixing: rms(total) = 0.68753E-01 rms(broyden)= 0.68734E-01 rms(prec ) = 0.85477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 2.1937 1.5416 1.1031 1.1031 0.9017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21509.93371612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.76320946 PAW double counting = 18717.41242077 -18572.84810160 entropy T*S EENTRO = 0.01371556 eigenvalues EBANDS = -2211.98626951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99811837 eV energy without entropy = -379.01183393 energy(sigma->0) = -379.00269022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3106573E-01 (-0.2095438E-02) number of electron 183.9999975 magnetization augmentation part 6.0548821 magnetization Broyden mixing: rms(total) = 0.37020E-01 rms(broyden)= 0.37014E-01 rms(prec ) = 0.54274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 2.3102 2.3102 0.9914 0.9914 1.0787 1.0787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21528.34713906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.02852327 PAW double counting = 18682.03469465 -18537.39170058 entropy T*S EENTRO = 0.01329416 eigenvalues EBANDS = -2193.88534816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.96705265 eV energy without entropy = -378.98034681 energy(sigma->0) = -378.97148403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2323486E-01 (-0.1580266E-02) number of electron 183.9999975 magnetization augmentation part 6.0513853 magnetization Broyden mixing: rms(total) = 0.19839E-01 rms(broyden)= 0.19835E-01 rms(prec ) = 0.33702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5516 3.0324 2.5252 1.1387 1.1387 0.9643 1.0311 1.0311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21552.19995118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.45335768 PAW double counting = 18681.74188769 -18537.05146198 entropy T*S EENTRO = 0.01303606 eigenvalues EBANDS = -2170.48130913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.94381778 eV energy without entropy = -378.95685385 energy(sigma->0) = -378.94816314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1694819E-02 (-0.1714022E-02) number of electron 183.9999975 magnetization augmentation part 6.0488120 magnetization Broyden mixing: rms(total) = 0.14137E-01 rms(broyden)= 0.14131E-01 rms(prec ) = 0.21766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5684 3.3181 2.4902 1.3487 1.3487 0.9803 0.9803 1.0405 1.0405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21573.03034301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.71518556 PAW double counting = 18649.44129029 -18504.71625392 entropy T*S EENTRO = 0.01290752 eigenvalues EBANDS = -2149.94553248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.94212297 eV energy without entropy = -378.95503049 energy(sigma->0) = -378.94642547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1411085E-01 (-0.8491204E-03) number of electron 183.9999975 magnetization augmentation part 6.0477728 magnetization Broyden mixing: rms(total) = 0.96586E-02 rms(broyden)= 0.96511E-02 rms(prec ) = 0.14000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7117 4.2718 2.4090 2.1856 1.1051 1.1051 1.1872 1.1872 0.9724 0.9816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21585.24446318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.80546296 PAW double counting = 18636.88064584 -18492.15205773 entropy T*S EENTRO = 0.01278887 eigenvalues EBANDS = -2137.83923365 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.95623381 eV energy without entropy = -378.96902269 energy(sigma->0) = -378.96049677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1078917E-01 (-0.3071375E-03) number of electron 183.9999975 magnetization augmentation part 6.0475399 magnetization Broyden mixing: rms(total) = 0.53613E-02 rms(broyden)= 0.53587E-02 rms(prec ) = 0.76394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7561 5.1743 2.4808 2.4808 1.1589 1.1589 1.1279 1.1279 0.9535 0.9535 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21594.76740188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86807785 PAW double counting = 18630.29783748 -18485.56307690 entropy T*S EENTRO = 0.01258200 eigenvalues EBANDS = -2128.39566460 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.96702298 eV energy without entropy = -378.97960498 energy(sigma->0) = -378.97121698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.7169433E-02 (-0.9569762E-04) number of electron 183.9999975 magnetization augmentation part 6.0478497 magnetization Broyden mixing: rms(total) = 0.47933E-02 rms(broyden)= 0.47919E-02 rms(prec ) = 0.61234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7226 5.4442 2.6815 2.4178 1.2051 1.2051 1.0656 1.0656 1.0879 0.9755 0.9755 0.8251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21597.89403793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.87527936 PAW double counting = 18630.77477554 -18486.03856372 entropy T*S EENTRO = 0.01254151 eigenvalues EBANDS = -2125.28481024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.97419242 eV energy without entropy = -378.98673392 energy(sigma->0) = -378.97837292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6880162E-02 (-0.3509590E-04) number of electron 183.9999975 magnetization augmentation part 6.0477382 magnetization Broyden mixing: rms(total) = 0.31229E-02 rms(broyden)= 0.31223E-02 rms(prec ) = 0.42080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8064 6.1252 2.9702 2.3284 1.8284 1.2577 1.2577 1.0835 1.0835 0.9442 0.9442 0.9266 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21599.05749016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86688485 PAW double counting = 18635.70660509 -18490.97051288 entropy T*S EENTRO = 0.01257544 eigenvalues EBANDS = -2124.11975799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.98107258 eV energy without entropy = -378.99364802 energy(sigma->0) = -378.98526439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7540654E-02 (-0.3964698E-04) number of electron 183.9999975 magnetization augmentation part 6.0475229 magnetization Broyden mixing: rms(total) = 0.17438E-02 rms(broyden)= 0.17435E-02 rms(prec ) = 0.24339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8886 7.0941 3.3551 2.3440 2.3440 1.2191 1.2191 0.8900 0.9901 0.9901 1.0455 1.0455 1.0075 1.0075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21600.47893952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.86127477 PAW double counting = 18641.82531641 -18497.08872036 entropy T*S EENTRO = 0.01257718 eigenvalues EBANDS = -2122.70074479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.98861323 eV energy without entropy = -379.00119041 energy(sigma->0) = -378.99280563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3909653E-02 (-0.1922459E-04) number of electron 183.9999975 magnetization augmentation part 6.0473924 magnetization Broyden mixing: rms(total) = 0.11772E-02 rms(broyden)= 0.11771E-02 rms(prec ) = 0.15770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9100 7.3563 3.6993 2.3924 2.3924 1.3753 1.3753 1.0942 1.0942 1.0747 1.0747 0.9696 0.9088 0.9661 0.9661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21601.13370851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85659210 PAW double counting = 18643.22102291 -18498.48409223 entropy T*S EENTRO = 0.01256360 eigenvalues EBANDS = -2122.04552383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99252289 eV energy without entropy = -379.00508648 energy(sigma->0) = -378.99671075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2302705E-02 (-0.1135434E-04) number of electron 183.9999975 magnetization augmentation part 6.0474447 magnetization Broyden mixing: rms(total) = 0.69314E-03 rms(broyden)= 0.69279E-03 rms(prec ) = 0.94067E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9860 7.9083 4.2943 2.5043 2.5043 1.6487 1.3793 1.3793 1.0969 1.0969 1.0776 1.0776 0.9166 0.9166 0.9946 0.9946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21601.31833604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85218211 PAW double counting = 18642.31834767 -18497.58122199 entropy T*S EENTRO = 0.01255516 eigenvalues EBANDS = -2121.85897558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99482559 eV energy without entropy = -379.00738075 energy(sigma->0) = -378.99901064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1186312E-02 (-0.5417209E-05) number of electron 183.9999975 magnetization augmentation part 6.0474372 magnetization Broyden mixing: rms(total) = 0.39286E-03 rms(broyden)= 0.39270E-03 rms(prec ) = 0.53084E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0076 8.1192 4.9623 2.6251 2.6251 1.9263 1.2421 1.2421 1.1021 1.1021 1.1617 1.1617 0.9081 0.9971 0.9971 0.9747 0.9747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21601.45073368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85060207 PAW double counting = 18641.98840479 -18497.25131914 entropy T*S EENTRO = 0.01256522 eigenvalues EBANDS = -2121.72615424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99601190 eV energy without entropy = -379.00857712 energy(sigma->0) = -379.00020031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3836911E-03 (-0.1140290E-05) number of electron 183.9999975 magnetization augmentation part 6.0474024 magnetization Broyden mixing: rms(total) = 0.26762E-03 rms(broyden)= 0.26751E-03 rms(prec ) = 0.36121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0089 8.3359 5.1932 2.7018 2.5851 1.9651 1.4202 1.4202 1.0949 1.0949 1.2099 1.2099 0.9893 0.9893 1.0474 1.0474 0.9234 0.9234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21601.47754675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85010773 PAW double counting = 18641.67921377 -18496.94221348 entropy T*S EENTRO = 0.01256780 eigenvalues EBANDS = -2121.69914774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99639559 eV energy without entropy = -379.00896339 energy(sigma->0) = -379.00058486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1720677E-03 (-0.5529429E-06) number of electron 183.9999975 magnetization augmentation part 6.0473910 magnetization Broyden mixing: rms(total) = 0.16583E-03 rms(broyden)= 0.16576E-03 rms(prec ) = 0.23932E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0379 8.4531 5.6310 3.0629 2.5414 2.0327 2.0327 1.2881 1.2881 1.0613 1.0613 0.9959 0.9959 1.1013 1.1013 1.0999 1.0999 0.8921 0.9432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21601.50540524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85019599 PAW double counting = 18641.57448029 -18496.83751936 entropy T*S EENTRO = 0.01256455 eigenvalues EBANDS = -2121.67150696 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99656766 eV energy without entropy = -379.00913221 energy(sigma->0) = -379.00075584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1444877E-03 (-0.4626518E-06) number of electron 183.9999975 magnetization augmentation part 6.0473769 magnetization Broyden mixing: rms(total) = 0.14040E-03 rms(broyden)= 0.14036E-03 rms(prec ) = 0.17454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0623 8.6263 5.8491 3.4340 2.4551 2.4551 1.9830 1.3606 1.3606 1.2891 1.2891 1.0990 1.0990 0.9764 0.9764 1.0753 1.0753 0.9095 0.9350 0.9350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21601.52870194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85046054 PAW double counting = 18641.47538147 -18496.73846530 entropy T*S EENTRO = 0.01256485 eigenvalues EBANDS = -2121.64857485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99671215 eV energy without entropy = -379.00927700 energy(sigma->0) = -379.00090043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5479467E-04 (-0.2685286E-06) number of electron 183.9999975 magnetization augmentation part 6.0473723 magnetization Broyden mixing: rms(total) = 0.75190E-04 rms(broyden)= 0.75142E-04 rms(prec ) = 0.98007E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0864 8.6181 6.3121 3.9596 2.6234 2.4981 1.7717 1.7717 1.3156 1.3156 1.3151 1.0880 1.0880 0.9812 0.9812 1.1223 1.1223 1.0037 1.0037 0.9180 0.9180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21601.54035979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85046508 PAW double counting = 18641.47169733 -18496.73476181 entropy T*S EENTRO = 0.01256648 eigenvalues EBANDS = -2121.63699731 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99676694 eV energy without entropy = -379.00933342 energy(sigma->0) = -379.00095577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2897740E-04 (-0.1739827E-06) number of electron 183.9999975 magnetization augmentation part 6.0473907 magnetization Broyden mixing: rms(total) = 0.10109E-03 rms(broyden)= 0.10105E-03 rms(prec ) = 0.10989E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0754 8.7327 6.4927 4.2388 2.6597 2.5413 1.7797 1.7797 1.2945 1.2945 1.3072 1.3072 1.1136 1.1136 0.9774 0.9774 1.0930 1.0930 0.9668 0.9668 0.9561 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21601.53925748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85025095 PAW double counting = 18641.41475602 -18496.67776261 entropy T*S EENTRO = 0.01256644 eigenvalues EBANDS = -2121.63797231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99679592 eV energy without entropy = -379.00936236 energy(sigma->0) = -379.00098473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7946863E-05 (-0.5777488E-07) number of electron 183.9999975 magnetization augmentation part 6.0473907 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15238.33891748 -Hartree energ DENC = -21601.54413957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.85032218 PAW double counting = 18641.45665344 -18496.71968475 entropy T*S EENTRO = 0.01256588 eigenvalues EBANDS = -2121.63314413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.99680387 eV energy without entropy = -379.00936975 energy(sigma->0) = -379.00099249 -------------------------------------------------------------------------------------------------------- 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 -57.4224 2 -57.3170 3 -57.8836 4 -57.7652 5 -57.6174 6 -58.1219 7 -92.8664 8 -93.3876 9 -92.8409 10 -93.2150 11 -92.7490 12 -93.2679 13 -93.7459 14 -93.2638 15 -92.8596 16 -92.9751 17 -79.2194 18 -79.4097 19 -80.3387 20 -80.1413 21 -79.4996 22 -79.9847 23 -80.5190 24 -80.3261 25 -71.9003 26 -72.2702 27 -72.2688 28 -72.0998 29 -72.5673 30 -72.3230 31 -41.5782 32 -41.4645 33 -43.2772 34 -41.1207 35 -41.0910 36 -41.1898 37 -41.6899 38 -41.7181 39 -41.6498 40 -44.6401 41 -44.5915 42 -39.5713 43 -39.8083 44 -39.6149 45 -40.3332 46 -39.5150 47 -39.7958 48 -42.9591 49 -42.9810 50 -41.0213 51 -42.4218 52 -41.9416 53 -41.9043 54 -43.4198 55 -41.3186 56 -40.8870 57 -40.7910 58 -41.8566 59 -41.8661 60 -41.7684 61 -44.8569 62 -44.8182 63 -39.8690 64 -39.9521 65 -39.8822 66 -39.7795 67 -39.8577 68 -39.9337 69 -43.2536 70 -43.2255 71 -43.0638 72 -43.1110 E-fermi : -4.8070 XC(G=0): -1.0262 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0995 2.00000 2 -24.9082 2.00000 3 -24.5797 2.00000 4 -24.3515 2.00000 5 -24.2609 2.00000 6 -23.8716 2.00000 7 -23.5726 2.00000 8 -23.3335 2.00000 9 -20.7555 2.00000 10 -20.4937 2.00000 11 -20.4840 2.00000 12 -20.0395 2.00000 13 -19.6799 2.00000 14 -18.8100 2.00000 15 -17.5100 2.00000 16 -17.1299 2.00000 17 -16.9343 2.00000 18 -16.5957 2.00000 19 -16.1732 2.00000 20 -16.0482 2.00000 21 -13.7713 2.00000 22 -13.5067 2.00000 23 -13.4814 2.00000 24 -13.1329 2.00000 25 -12.9127 2.00000 26 -12.6991 2.00000 27 -12.5526 2.00000 28 -12.4157 2.00000 29 -12.2910 2.00000 30 -12.0819 2.00000 31 -11.7201 2.00000 32 -11.6699 2.00000 33 -11.4687 2.00000 34 -11.3726 2.00000 35 -11.3400 2.00000 36 -10.7888 2.00000 37 -10.6630 2.00000 38 -10.5712 2.00000 39 -10.1206 2.00000 40 -10.1107 2.00000 41 -9.9717 2.00000 42 -9.9454 2.00000 43 -9.9054 2.00000 44 -9.8275 2.00000 45 -9.6966 2.00000 46 -9.6605 2.00000 47 -9.5777 2.00000 48 -9.5145 2.00000 49 -9.4789 2.00000 50 -9.3028 2.00000 51 -9.2572 2.00000 52 -9.0876 2.00000 53 -9.0252 2.00000 54 -8.9913 2.00000 55 -8.9366 2.00000 56 -8.8487 2.00000 57 -8.7794 2.00000 58 -8.7392 2.00000 59 -8.5957 2.00000 60 -8.5338 2.00000 61 -8.4216 2.00000 62 -8.2867 2.00000 63 -8.2099 2.00000 64 -8.0950 2.00000 65 -7.9624 2.00000 66 -7.9582 2.00000 67 -7.8256 2.00000 68 -7.7191 2.00000 69 -7.6832 2.00000 70 -7.6458 2.00000 71 -7.4913 2.00000 72 -7.4648 2.00000 73 -7.2670 2.00000 74 -7.2474 2.00000 75 -7.1397 2.00000 76 -7.0356 2.00000 77 -6.9972 2.00000 78 -6.8964 2.00000 79 -6.8723 2.00000 80 -6.7662 2.00000 81 -6.7233 2.00000 82 -6.6055 2.00000 83 -6.4770 2.00000 84 -6.3630 2.00000 85 -6.2164 2.00000 86 -5.8078 2.00000 87 -5.7053 2.00000 88 -5.6708 2.00000 89 -5.5758 2.00000 90 -5.4302 2.00010 91 -5.3037 2.00249 92 -4.9742 1.99741 93 -0.9056 -0.00000 94 -0.7119 -0.00000 95 -0.6466 -0.00000 96 -0.4512 -0.00000 97 -0.2885 -0.00000 98 -0.2358 -0.00000 99 -0.1295 -0.00000 100 0.0212 -0.00000 101 0.0273 -0.00000 102 0.1636 -0.00000 103 0.1989 -0.00000 104 0.2623 -0.00000 105 0.3435 -0.00000 106 0.3603 -0.00000 107 0.4266 -0.00000 108 0.4595 -0.00000 109 0.4843 -0.00000 110 0.5320 0.00000 111 0.5605 0.00000 112 0.6429 0.00000 113 0.6785 0.00000 114 0.7001 0.00000 115 0.7245 0.00000 116 0.7453 0.00000 117 0.7852 0.00000 118 0.8006 0.00000 119 0.8282 0.00000 120 0.8668 0.00000 121 0.8966 0.00000 122 0.9043 0.00000 123 0.9451 0.00000 124 0.9638 0.00000 125 0.9865 0.00000 126 1.0275 0.00000 127 1.0685 0.00000 128 1.0778 0.00000 129 1.1066 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 10.170 13.524 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.524 17.982 0.002 0.004 -0.001 -0.005 -0.013 0.005 0.001 0.002 -4.307 0.001 -0.003 8.429 -0.003 0.005 0.003 0.004 0.001 -4.305 0.001 -0.003 8.424 -0.002 -0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.002 8.417 -0.004 -0.005 8.429 -0.003 0.005 -18.628 0.005 -0.010 -0.010 -0.013 -0.003 8.424 -0.002 0.005 -18.619 0.003 0.004 0.005 0.005 -0.002 8.417 -0.010 0.003 -18.604 total augmentation occupancy for first ion, spin component: 1 7.289 -3.094 0.093 0.193 -0.031 0.014 0.030 -0.005 -3.094 1.341 -0.071 -0.153 0.033 -0.008 -0.017 0.003 0.093 -0.071 1.590 -0.002 -0.007 0.138 -0.003 0.006 0.193 -0.153 -0.002 1.588 0.004 -0.003 0.132 -0.001 -0.031 0.033 -0.007 0.004 1.614 0.005 -0.002 0.125 0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001 0.030 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000 -0.005 0.003 0.006 -0.001 0.125 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 4505.11823 4690.15944 6043.04871 585.11504 -538.22077 1101.58342 Hartree 6487.45887 6822.49677 8291.59693 554.01247 -466.99118 1096.55693 E(xc) -721.70385 -722.49152 -722.47191 -0.05435 -0.44308 -0.26768 Local -12974.42799-13507.88469-16310.30810 -1143.80859 984.68444 -2202.54158 n-local -60.45795 -58.19617 -56.05024 -2.01544 2.86039 -1.43808 augment 10.32714 10.21046 9.39638 -0.11262 1.25397 -0.09406 Kinetic 2735.99362 2735.78112 2714.43192 14.85750 17.17588 7.66204 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.9291735 -17.1618500 -17.5935620 7.9940037 0.3196599 1.4609927 in kB -0.8774900 -3.0551475 -3.1320007 1.4230902 0.0569058 0.2600855 external PRESSURE = -2.3548794 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 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0.307E-04 0.407E-04 -.122E-04 -.365E+02 0.843E+02 -.326E+02 0.385E+02 -.900E+02 0.371E+02 -.200E+01 0.548E+01 -.438E+01 0.179E-05 0.931E-05 0.327E-04 ----------------------------------------------------------------------------------------------- 0.300E+02 -.462E+02 -.374E+02 0.533E-12 0.398E-12 0.327E-12 -.300E+02 0.462E+02 0.374E+02 0.982E-03 -.685E-03 0.349E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71011 10.50678 5.09907 -0.096119 0.001499 -0.022709 8.27421 7.89767 4.37522 -0.018205 -0.000807 0.002503 4.36946 9.08296 3.61998 -0.008911 -0.018966 -0.010455 19.41617 12.88211 7.09197 0.591182 0.542670 0.465104 16.84299 11.76723 7.71506 -1.763068 -1.828024 -1.623146 17.60357 15.54240 7.07987 0.135106 -0.098639 -0.026056 8.31609 9.76195 4.47088 0.084966 0.078056 0.114390 5.31757 10.67621 3.88601 -0.005610 -0.036749 0.045862 11.03064 10.75221 5.58986 -1.350976 -0.400388 0.013331 13.41844 9.32109 5.25665 0.554896 2.332594 1.325804 11.46436 8.37963 7.50733 -0.272511 -0.433763 -0.119175 18.27445 11.62667 6.55347 -1.686007 -0.556660 -1.122515 19.08457 14.58218 6.39813 0.117299 -0.011138 -0.042104 18.84332 8.45873 6.32736 0.173990 -0.235638 -0.552539 16.87438 6.44866 5.27140 -0.159084 -0.170192 -0.533731 16.72846 7.36159 8.20817 -0.369892 -0.292793 -0.736610 8.69944 10.39847 2.99486 -0.047157 0.011171 -0.072392 9.47281 10.21380 5.55565 -0.348643 0.025489 0.132284 6.05319 11.21493 2.48005 -0.103494 0.032293 -0.078787 4.25365 11.88431 4.30607 -0.151646 0.100243 0.025402 17.71323 11.75460 4.95213 0.651931 0.349793 0.611815 18.64631 10.03070 6.72362 0.650167 0.158365 0.094079 18.92191 14.32626 4.74960 0.100770 0.056513 0.110043 20.48299 15.45557 6.62010 -0.053647 0.160493 -0.187467 11.96583 9.40243 6.19346 -0.016749 -0.250627 -0.365618 10.61242 9.15255 8.79676 0.151565 -0.075696 -0.169268 13.34079 11.24343 4.83903 5.594337 -2.069826 0.721761 17.45387 7.43275 6.58044 0.216316 0.465333 0.821272 17.80076 7.73503 9.47155 0.616470 0.064986 0.469453 17.90538 5.18365 4.68067 -0.247462 0.302608 0.058007 6.36726 9.93446 5.97789 -0.015906 0.011576 0.002072 6.95979 11.52217 5.45872 -0.011298 -0.049862 -0.019620 7.94655 10.83010 2.53852 0.024713 -0.023033 0.014036 8.11586 7.43296 5.35829 -0.012746 -0.000296 0.050203 9.22359 7.51265 3.97481 0.018291 0.015721 -0.019409 7.47098 7.56240 3.70313 -0.021450 -0.040097 -0.033641 3.57363 9.21139 2.87080 -0.011382 -0.013041 -0.016072 3.90066 8.73446 4.55505 0.014619 0.019729 -0.022421 5.03455 8.27959 3.26905 -0.002847 0.001067 -0.008632 5.48510 11.65830 1.82728 0.064746 -0.036418 0.056402 3.40046 11.63207 4.69178 0.042204 -0.000224 -0.019487 11.50486 11.13709 4.24773 -0.903811 0.008042 -0.161282 11.05770 11.92212 6.53505 0.048638 -0.131561 0.017119 14.45095 8.67402 6.25151 -0.469814 0.575813 -0.821386 13.68955 8.73115 3.93345 -0.357116 -0.264810 -0.317854 10.52741 7.36759 6.90923 0.058579 0.001514 0.289363 12.69240 7.72272 8.06593 -0.113887 0.095623 -0.055250 9.67786 9.50058 8.60818 -0.161649 0.033006 -0.011981 11.09610 9.77921 9.43294 0.084865 0.035307 0.066969 14.62822 11.24787 4.80313 -4.017746 0.867862 0.587050 12.97354 11.69934 5.75833 1.754767 -0.365627 -1.159617 19.06553 12.85049 8.15280 0.882900 0.261079 -0.234997 20.45826 12.57690 6.95219 0.309480 0.366995 0.204293 18.11428 12.50151 4.43502 -0.328408 -0.377220 0.537679 16.75579 11.76442 8.83775 0.418434 0.177143 -1.049354 16.81487 10.56817 7.35100 -1.740734 2.516785 1.240612 16.03769 12.44241 7.18048 0.986757 -1.538737 1.149308 17.57442 16.55423 6.63764 0.074249 -0.089978 0.005297 17.65804 15.66437 8.17375 0.033766 -0.023578 -0.015024 16.63323 15.07185 6.85338 0.131393 -0.088030 -0.023655 19.12489 15.07383 4.16707 -0.007806 0.061788 -0.059656 20.46966 16.11277 7.32704 0.061896 0.214324 0.123495 19.16187 8.37010 4.85296 -0.012668 -0.080086 0.248497 20.01508 8.05520 7.14572 0.051020 -0.222447 0.029328 15.61624 5.81051 5.75800 0.030156 0.003578 0.026170 16.62041 7.31431 4.07495 0.022395 -0.079929 0.099672 15.63120 8.35753 8.36902 0.001631 -0.003259 -0.099179 16.19748 5.96733 8.36388 0.089438 0.121334 0.017836 17.96194 8.70889 9.72077 -0.014273 -0.067782 0.046078 18.61153 7.16034 9.70425 -0.126504 0.098548 -0.054005 18.64624 5.41910 4.02893 0.106011 0.022266 -0.091244 18.19328 4.43300 5.29532 0.079284 -0.215284 0.133749 ----------------------------------------------------------------------------------- total drift: -0.005773 0.000875 -0.002920 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -378.9968038677 eV energy without entropy= -379.0093697492 energy(sigma->0) = -379.00099249 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.181 2 0.672 1.506 0.017 2.196 3 0.672 1.504 0.017 2.192 4 0.677 1.518 0.014 2.209 5 0.663 1.425 0.013 2.101 6 0.670 1.495 0.017 2.182 7 0.668 0.966 0.338 1.971 8 0.673 0.963 0.320 1.956 9 0.685 0.971 0.275 1.932 10 0.684 0.913 0.190 1.787 11 0.678 0.981 0.236 1.895 12 0.668 0.972 0.351 1.991 13 0.670 0.951 0.315 1.936 14 0.672 0.963 0.277 1.911 15 0.679 0.981 0.238 1.898 16 0.680 0.981 0.236 1.898 17 1.244 2.950 0.010 4.204 18 1.237 2.974 0.005 4.216 19 1.242 2.951 0.010 4.203 20 1.245 2.946 0.010 4.201 21 1.245 2.921 0.010 4.176 22 1.234 2.989 0.004 4.227 23 1.243 2.950 0.010 4.203 24 1.246 2.946 0.011 4.203 25 0.976 2.205 0.007 3.188 26 0.965 2.233 0.014 3.212 27 1.032 1.962 0.012 3.006 28 0.975 2.188 0.006 3.169 29 0.962 2.245 0.014 3.221 30 0.965 2.233 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 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 0.151 0.001 0.000 0.152 44 0.142 0.001 0.000 0.143 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.150 0.001 0.000 0.151 48 0.161 0.004 0.000 0.166 49 0.161 0.004 0.000 0.166 50 0.118 0.001 0.000 0.119 51 0.148 0.003 0.000 0.151 52 0.156 0.002 0.000 0.158 53 0.160 0.002 0.000 0.162 54 0.146 0.005 0.000 0.151 55 0.154 0.002 0.000 0.156 56 0.138 0.002 0.000 0.139 57 0.146 0.002 0.000 0.148 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.163 61 0.154 0.006 0.000 0.161 62 0.156 0.006 0.000 0.163 63 0.150 0.001 0.000 0.151 64 0.153 0.001 0.000 0.154 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.151 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.151 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.07 55.38 3.01 91.46 total amount of memory used by VASP MPI-rank0 563042. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8010. 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): 647.130 User time (sec): 579.162 System time (sec): 67.968 Elapsed time (sec): 648.669 Maximum memory used (kb): 1292964. Average memory used (kb): N/A Minor page faults: 360418 Major page faults: 0 Voluntary context switches: 12413