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 2024.09.28 23:30:31 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- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.145 0.454 0.241- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.637 0.641 0.473- 53 1.10 52 1.11 13 1.86 12 1.86 5 0.546 0.585 0.482- 55 1.05 56 1.14 57 1.15 12 1.77 6 0.587 0.778 0.473- 58 1.10 60 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 0.537 0.374- 42 1.49 43 1.50 18 1.65 25 1.75 10 0.456 0.472 0.372- 45 1.46 44 1.51 27 1.68 25 1.71 11 0.383 0.421 0.498- 47 1.49 46 1.49 26 1.73 25 1.75 12 0.598 0.577 0.427- 22 1.65 21 1.68 5 1.77 4 1.86 13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.563 0.322 0.351- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.557 0.369 0.546- 67 1.48 68 1.49 29 1.73 28 1.75 17 0.290 0.521 0.200- 33 0.98 7 1.65 18 0.317 0.509 0.369- 7 1.65 9 1.65 19 0.201 0.560 0.164- 40 0.97 8 1.68 20 0.141 0.595 0.286- 41 0.97 8 1.67 21 0.595 0.585 0.315- 54 0.99 12 1.68 22 0.617 0.502 0.449- 14 1.64 12 1.65 23 0.630 0.716 0.318- 61 0.97 13 1.68 24 0.682 0.769 0.444- 62 0.97 13 1.67 25 0.404 0.475 0.416- 10 1.71 11 1.75 9 1.75 26 0.354 0.458 0.584- 49 1.02 48 1.02 11 1.73 27 0.473 0.552 0.371- 50 1.08 51 1.09 10 1.68 28 0.582 0.372 0.440- 14 1.73 16 1.75 15 1.76 29 0.593 0.387 0.633- 70 1.02 69 1.02 16 1.73 30 0.598 0.260 0.314- 72 1.02 71 1.02 15 1.72 31 0.212 0.497 0.398- 1 1.10 32 0.231 0.576 0.364- 1 1.10 33 0.265 0.542 0.169- 17 0.98 34 0.270 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 0.217- 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 0.558 0.284- 9 1.49 43 0.368 0.596 0.435- 9 1.50 44 0.482 0.421 0.427- 10 1.51 45 0.460 0.455 0.278- 10 1.46 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 0.502 0.568 0.335- 27 1.08 51 0.480 0.576 0.434- 27 1.09 52 0.632 0.642 0.546- 4 1.11 53 0.671 0.622 0.460- 4 1.10 54 0.607 0.627 0.294- 21 0.99 55 0.541 0.573 0.549- 5 1.05 56 0.526 0.544 0.449- 5 1.14 57 0.526 0.633 0.464- 5 1.15 58 0.586 0.828 0.443- 6 1.10 59 0.589 0.783 0.546- 6 1.10 60 0.555 0.753 0.458- 6 1.10 61 0.638 0.754 0.280- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.639 0.419 0.325- 14 1.49 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 1.48 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) 0.223524070 0.525334140 0.339742340 0.275513970 0.395157290 0.290871030 0.145304510 0.454096550 0.240980420 0.636947200 0.640511810 0.472685540 0.545992690 0.585027070 0.481818500 0.586708130 0.777636430 0.472782530 0.277526790 0.488370260 0.297956960 0.176851980 0.533825530 0.258732060 0.369043880 0.537383570 0.373848210 0.456331060 0.471752760 0.372423730 0.383315720 0.420530450 0.498243170 0.597802100 0.577257190 0.426744250 0.634345490 0.727037580 0.428236430 0.627455750 0.424017890 0.421323600 0.562633850 0.322372050 0.350976390 0.557267420 0.368515600 0.545551620 0.290077880 0.521477740 0.200113780 0.317418400 0.508700890 0.368907370 0.201347330 0.559705120 0.164481610 0.141493560 0.594919250 0.285647050 0.594505480 0.584809270 0.315486720 0.616812070 0.501951490 0.449165660 0.629985670 0.716324640 0.317525050 0.681872450 0.768532010 0.443744010 0.403614100 0.474519800 0.416101040 0.354190020 0.458264900 0.583770460 0.472623220 0.552253860 0.370680790 0.582194900 0.371922430 0.439957700 0.592840540 0.387300110 0.633002980 0.597598420 0.259975030 0.313742130 0.211941670 0.496709030 0.398212130 0.231384460 0.576142410 0.363917580 0.264546540 0.541535810 0.169386190 0.270366040 0.372186320 0.356739240 0.307242220 0.376137190 0.264124080 0.248745460 0.378045750 0.246202260 0.118794720 0.460280190 0.190936890 0.129782150 0.436342050 0.303183080 0.167726650 0.414294280 0.217373750 0.182864670 0.582736630 0.121252480 0.113129340 0.582592880 0.311734620 0.385272790 0.557522420 0.284116100 0.367808750 0.596374780 0.435028360 0.482061760 0.421250010 0.426983890 0.460334040 0.455377590 0.277759560 0.351807630 0.371231630 0.458229860 0.422793880 0.386149470 0.537700690 0.322552150 0.474695200 0.572888650 0.370174110 0.488611100 0.627835610 0.501998350 0.567689060 0.334945290 0.479948350 0.576353250 0.434364530 0.632463350 0.641981630 0.545863280 0.670843790 0.621825630 0.460481620 0.607166750 0.627369120 0.293578540 0.540985590 0.573267720 0.548992800 0.525823020 0.543564180 0.448545380 0.526355510 0.632549380 0.463873570 0.585947180 0.828037050 0.443413670 0.588761240 0.783109560 0.545748520 0.554629380 0.753439230 0.457622760 0.638010600 0.753795170 0.279644700 0.682247230 0.803556040 0.488371650 0.639006580 0.418980410 0.324658180 0.666651040 0.403670590 0.476240190 0.520828360 0.290629370 0.383888470 0.554409860 0.365536600 0.271469970 0.520478420 0.417853520 0.552765010 0.540262870 0.299114060 0.557824450 0.599244530 0.435963870 0.648023540 0.619786690 0.358123920 0.646223080 0.622220780 0.271009050 0.269493440 0.607140700 0.222187080 0.354927320 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) 0.22352407 0.52533414 0.33974234 0.27551397 0.39515729 0.29087103 0.14530451 0.45409655 0.24098042 0.63694720 0.64051181 0.47268554 0.54599269 0.58502707 0.48181850 0.58670813 0.77763643 0.47278253 0.27752679 0.48837026 0.29795696 0.17685198 0.53382553 0.25873206 0.36904388 0.53738357 0.37384821 0.45633106 0.47175276 0.37242373 0.38331572 0.42053045 0.49824317 0.59780210 0.57725719 0.42674425 0.63434549 0.72703758 0.42823643 0.62745575 0.42401789 0.42132360 0.56263385 0.32237205 0.35097639 0.55726742 0.36851560 0.54555162 0.29007788 0.52147774 0.20011378 0.31741840 0.50870089 0.36890737 0.20134733 0.55970512 0.16448161 0.14149356 0.59491925 0.28564705 0.59450548 0.58480927 0.31548672 0.61681207 0.50195149 0.44916566 0.62998567 0.71632464 0.31752505 0.68187245 0.76853201 0.44374401 0.40361410 0.47451980 0.41610104 0.35419002 0.45826490 0.58377046 0.47262322 0.55225386 0.37068079 0.58219490 0.37192243 0.43995770 0.59284054 0.38730011 0.63300298 0.59759842 0.25997503 0.31374213 0.21194167 0.49670903 0.39821213 0.23138446 0.57614241 0.36391758 0.26454654 0.54153581 0.16938619 0.27036604 0.37218632 0.35673924 0.30724222 0.37613719 0.26412408 0.24874546 0.37804575 0.24620226 0.11879472 0.46028019 0.19093689 0.12978215 0.43634205 0.30318308 0.16772665 0.41429428 0.21737375 0.18286467 0.58273663 0.12125248 0.11312934 0.58259288 0.31173462 0.38527279 0.55752242 0.28411610 0.36780875 0.59637478 0.43502836 0.48206176 0.42125001 0.42698389 0.46033404 0.45537759 0.27775956 0.35180763 0.37123163 0.45822986 0.42279388 0.38614947 0.53770069 0.32255215 0.47469520 0.57288865 0.37017411 0.48861110 0.62783561 0.50199835 0.56768906 0.33494529 0.47994835 0.57635325 0.43436453 0.63246335 0.64198163 0.54586328 0.67084379 0.62182563 0.46048162 0.60716675 0.62736912 0.29357854 0.54098559 0.57326772 0.54899280 0.52582302 0.54356418 0.44854538 0.52635551 0.63254938 0.46387357 0.58594718 0.82803705 0.44341367 0.58876124 0.78310956 0.54574852 0.55462938 0.75343923 0.45762276 0.63801060 0.75379517 0.27964470 0.68224723 0.80355604 0.48837165 0.63900658 0.41898041 0.32465818 0.66665104 0.40367059 0.47624019 0.52082836 0.29062937 0.38388847 0.55440986 0.36553660 0.27146997 0.52047842 0.41785352 0.55276501 0.54026287 0.29911406 0.55782445 0.59924453 0.43596387 0.64802354 0.61978669 0.35812392 0.64622308 0.62222078 0.27100905 0.26949344 0.60714070 0.22218708 0.35492732 position of ions in cartesian coordinates (Angst): 6.70572210 10.50668280 5.09613510 8.26541910 7.90314580 4.36306545 4.35913530 9.08193100 3.61470630 19.10841600 12.81023620 7.09028310 16.37978070 11.70054140 7.22727750 17.60124390 15.55272860 7.09173795 8.32580370 9.76740520 4.46935440 5.30555940 10.67651060 3.88098090 11.07131640 10.74767140 5.60772315 13.68993180 9.43505520 5.58635595 11.49947160 8.41060900 7.47364755 17.93406300 11.54514380 6.40116375 19.03036470 14.54075160 6.42354645 18.82367250 8.48035780 6.31985400 16.87901550 6.44744100 5.26464585 16.71802260 7.37031200 8.18327430 8.70233640 10.42955480 3.00170670 9.52255200 10.17401780 5.53361055 6.04041990 11.19410240 2.46722415 4.24480680 11.89838500 4.28470575 17.83516440 11.69618540 4.73230080 18.50436210 10.03902980 6.73748490 18.89957010 14.32649280 4.76287575 20.45617350 15.37064020 6.65616015 12.10842300 9.49039600 6.24151560 10.62570060 9.16529800 8.75655690 14.17869660 11.04507720 5.56021185 17.46584700 7.43844860 6.59936550 17.78521620 7.74600220 9.49504470 17.92795260 5.19950060 4.70613195 6.35825010 9.93418060 5.97318195 6.94153380 11.52284820 5.45876370 7.93639620 10.83071620 2.54079285 8.11098120 7.44372640 5.35108860 9.21726660 7.52274380 3.96186120 7.46236380 7.56091500 3.69303390 3.56384160 9.20560380 2.86405335 3.89346450 8.72684100 4.54774620 5.03179950 8.28588560 3.26060625 5.48594010 11.65473260 1.81878720 3.39388020 11.65185760 4.67601930 11.55818370 11.15044840 4.26174150 11.03426250 11.92749560 6.52542540 14.46185280 8.42500020 6.40475835 13.81002120 9.10755180 4.16639340 10.55422890 7.42463260 6.87344790 12.68381640 7.72298940 8.06551035 9.67656450 9.49390400 8.59332975 11.10522330 9.77222200 9.41753415 15.05995050 11.35378120 5.02417935 14.39845050 11.52706500 6.51546795 18.97390050 12.83963260 8.18794920 20.12531370 12.43651260 6.90722430 18.21500250 12.54738240 4.40367810 16.22956770 11.46535440 8.23489200 15.77469060 10.87128360 6.72818070 15.79066530 12.65098760 6.95810355 17.57841540 16.56074100 6.65120505 17.66283720 15.66219120 8.18622780 16.63888140 15.06878460 6.86434140 19.14031800 15.07590340 4.19467050 20.46741690 16.07112080 7.32557475 19.17019740 8.37960820 4.86987270 19.99953120 8.07341180 7.14360285 15.62485080 5.81258740 5.75832705 16.63229580 7.31073200 4.07204955 15.61435260 8.35707040 8.29147515 16.20788610 5.98228120 8.36736675 17.97733590 8.71927740 9.72035310 18.59360070 7.16247840 9.69334620 18.66662340 5.42018100 4.04240160 18.21422100 4.44374160 5.32390980 -------------------------------------------------------------------------------------------------------- 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 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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 2396 Maximum index for augmentation-charges 1413 (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) : 0.1452348E+04 (-0.4426242E+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 = 15604.58264849 -Hartree energ DENC = -21118.97785277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.86086784 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01199211 eigenvalues EBANDS = -1103.95537597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.34824766 eV energy without entropy = 1452.36023977 energy(sigma->0) = 1452.35224503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1212060E+04 (-0.1137681E+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 = 15604.58264849 -Hartree energ DENC = -21118.97785277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.86086784 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06086269 eigenvalues EBANDS = -2316.08847769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 240.28800074 eV energy without entropy = 240.22713805 energy(sigma->0) = 240.26771318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6010994E+03 (-0.5976329E+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 = 15604.58264849 -Hartree energ DENC = -21118.97785277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.86086784 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02887603 eigenvalues EBANDS = -2917.15589282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.81140105 eV energy without entropy = -360.84027708 energy(sigma->0) = -360.82102639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7085388E+02 (-0.7055676E+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 = 15604.58264849 -Hartree energ DENC = -21118.97785277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.86086784 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03529082 eigenvalues EBANDS = -2988.01618644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.66527988 eV energy without entropy = -431.70057070 energy(sigma->0) = -431.67704349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1573073E+01 (-0.1569961E+01) number of electron 183.9999898 magnetization augmentation part 8.2548192 magnetization Broyden mixing: rms(total) = 0.42687E+01 rms(broyden)= 0.42663E+01 rms(prec ) = 0.44275E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21118.97785277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.86086784 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03580772 eigenvalues EBANDS = -2989.58977593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.23835246 eV energy without entropy = -433.27416019 energy(sigma->0) = -433.25028837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4551764E+02 (-0.1470258E+02) number of electron 183.9999921 magnetization augmentation part 6.3584876 magnetization Broyden mixing: rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01 rms(prec ) = 0.21187E+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 = 15604.58264849 -Hartree energ DENC = -21545.37460873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.93014321 PAW double counting = 10175.75066848 -10030.25820588 entropy T*S EENTRO = 0.04097721 eigenvalues EBANDS = -2537.63404164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.72071329 eV energy without entropy = -387.76169049 energy(sigma->0) = -387.73437236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3435579E+01 (-0.1279319E+01) number of electron 183.9999924 magnetization augmentation part 6.0804989 magnetization Broyden mixing: rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2916 1.2916 1.2916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21687.44192231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.99600758 PAW double counting = 15131.18467160 -14986.40864102 entropy T*S EENTRO = 0.02949568 eigenvalues EBANDS = -2399.46909971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.28513411 eV energy without entropy = -384.31462978 energy(sigma->0) = -384.29496600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1428625E+01 (-0.2458848E+00) number of electron 183.9999922 magnetization augmentation part 6.1707648 magnetization Broyden mixing: rms(total) = 0.43415E+00 rms(broyden)= 0.43408E+00 rms(prec ) = 0.45360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 2.2472 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21762.64999246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.99584395 PAW double counting = 17429.20178042 -17284.65330768 entropy T*S EENTRO = 0.03783189 eigenvalues EBANDS = -2326.61301917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.85650897 eV energy without entropy = -382.89434086 energy(sigma->0) = -382.86911960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5500228E+00 (-0.1318261E+00) number of electron 183.9999922 magnetization augmentation part 6.1496240 magnetization Broyden mixing: rms(total) = 0.12312E+00 rms(broyden)= 0.12298E+00 rms(prec ) = 0.14210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 2.2946 1.0855 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21844.14201949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94691584 PAW double counting = 19095.31672518 -18951.05984820 entropy T*S EENTRO = 0.03813458 eigenvalues EBANDS = -2248.23074816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.30648615 eV energy without entropy = -382.34462073 energy(sigma->0) = -382.31919768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6478227E-01 (-0.1691990E-01) number of electron 183.9999923 magnetization augmentation part 6.1330082 magnetization Broyden mixing: rms(total) = 0.10846E+00 rms(broyden)= 0.10824E+00 rms(prec ) = 0.12546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 2.3103 1.1415 0.9625 0.7635 0.7635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21864.81636584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54039746 PAW double counting = 19206.41786454 -19062.14101759 entropy T*S EENTRO = 0.04376257 eigenvalues EBANDS = -2228.11069910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.24170388 eV energy without entropy = -382.28546645 energy(sigma->0) = -382.25629140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1868304E-01 (-0.2897311E-01) number of electron 183.9999923 magnetization augmentation part 6.1338127 magnetization Broyden mixing: rms(total) = 0.79128E-01 rms(broyden)= 0.78922E-01 rms(prec ) = 0.94996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2053 2.2006 1.5089 1.1185 1.1185 0.8674 0.4180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21872.73637226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69783652 PAW double counting = 19222.48786594 -19078.18691456 entropy T*S EENTRO = 0.04477513 eigenvalues EBANDS = -2220.35456569 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.22302084 eV energy without entropy = -382.26779597 energy(sigma->0) = -382.23794588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3599162E-01 (-0.4454356E-02) number of electron 183.9999923 magnetization augmentation part 6.1349141 magnetization Broyden mixing: rms(total) = 0.57610E-01 rms(broyden)= 0.57574E-01 rms(prec ) = 0.70887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1867 2.0486 2.0486 1.1268 1.1268 0.8125 0.5718 0.5718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21890.97889333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96903578 PAW double counting = 19193.96026149 -19049.59080092 entropy T*S EENTRO = 0.05236585 eigenvalues EBANDS = -2202.42335217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.18702922 eV energy without entropy = -382.23939507 energy(sigma->0) = -382.20448450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1085300E-01 (-0.6131564E-02) number of electron 183.9999923 magnetization augmentation part 6.1298679 magnetization Broyden mixing: rms(total) = 0.57710E-01 rms(broyden)= 0.57591E-01 rms(prec ) = 0.69114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1601 2.2756 2.2756 1.0687 1.0687 0.8930 0.8930 0.4033 0.4033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21903.76443149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19630613 PAW double counting = 19189.72766800 -19045.33340702 entropy T*S EENTRO = 0.04918238 eigenvalues EBANDS = -2189.87584830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.17617622 eV energy without entropy = -382.22535860 energy(sigma->0) = -382.19257034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4653687E-02 (-0.2825829E-02) number of electron 183.9999923 magnetization augmentation part 6.1276744 magnetization Broyden mixing: rms(total) = 0.64786E-01 rms(broyden)= 0.64593E-01 rms(prec ) = 0.74825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 2.4209 2.4209 1.0412 1.0412 0.9531 0.9531 0.5461 0.5461 0.3183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21914.01821836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35962827 PAW double counting = 19183.79645986 -19039.38448322 entropy T*S EENTRO = 0.05270498 eigenvalues EBANDS = -2179.80196814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.17152253 eV energy without entropy = -382.22422751 energy(sigma->0) = -382.18909086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4710423E-02 (-0.5571659E-02) number of electron 183.9999923 magnetization augmentation part 6.1271557 magnetization Broyden mixing: rms(total) = 0.28401E-01 rms(broyden)= 0.28147E-01 rms(prec ) = 0.36373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1578 2.5666 2.5666 1.1883 1.1883 1.0519 1.0519 0.5962 0.5240 0.5240 0.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21922.57152360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48025380 PAW double counting = 19179.17282121 -19034.74780726 entropy T*S EENTRO = 0.04996757 eigenvalues EBANDS = -2171.37487791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.16681211 eV energy without entropy = -382.21677967 energy(sigma->0) = -382.18346796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4849771E-02 (-0.1535845E-02) number of electron 183.9999923 magnetization augmentation part 6.1266075 magnetization Broyden mixing: rms(total) = 0.23527E-01 rms(broyden)= 0.23455E-01 rms(prec ) = 0.30153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2008 3.3684 2.4901 1.0771 1.0771 1.1374 1.1374 1.0282 0.5350 0.5350 0.5126 0.3104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21931.39392986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57696042 PAW double counting = 19165.02257315 -19020.58639597 entropy T*S EENTRO = 0.05090953 eigenvalues EBANDS = -2162.66613323 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.17166188 eV energy without entropy = -382.22257141 energy(sigma->0) = -382.18863172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4442416E-02 (-0.6672430E-03) number of electron 183.9999923 magnetization augmentation part 6.1256473 magnetization Broyden mixing: rms(total) = 0.14071E-01 rms(broyden)= 0.14048E-01 rms(prec ) = 0.18538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2295 3.4964 2.4877 1.1317 1.1317 1.2795 1.2795 1.1627 0.9306 0.5281 0.5281 0.4886 0.3090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21941.87432541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68506134 PAW double counting = 19149.99320730 -19005.54231508 entropy T*S EENTRO = 0.04967783 eigenvalues EBANDS = -2152.31176436 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.17610429 eV energy without entropy = -382.22578212 energy(sigma->0) = -382.19266357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1242554E-01 (-0.6560706E-03) number of electron 183.9999923 magnetization augmentation part 6.1257541 magnetization Broyden mixing: rms(total) = 0.21553E-01 rms(broyden)= 0.21487E-01 rms(prec ) = 0.24514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 4.6870 2.5294 2.0329 1.0254 1.0254 1.2535 1.0822 1.0822 0.8520 0.5182 0.5182 0.5186 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21948.81378532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72280713 PAW double counting = 19142.83161976 -18998.38072803 entropy T*S EENTRO = 0.05025075 eigenvalues EBANDS = -2145.42304819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.18852983 eV energy without entropy = -382.23878058 energy(sigma->0) = -382.20528008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8188342E-02 (-0.3917057E-03) number of electron 183.9999923 magnetization augmentation part 6.1259525 magnetization Broyden mixing: rms(total) = 0.15039E-01 rms(broyden)= 0.14997E-01 rms(prec ) = 0.16609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 5.4336 2.5235 2.3148 1.1501 1.1501 1.0016 1.0016 1.0110 1.0110 0.8408 0.5261 0.5261 0.5395 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21955.66757758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75559447 PAW double counting = 19131.51594643 -18987.06053720 entropy T*S EENTRO = 0.05107626 eigenvalues EBANDS = -2138.61557464 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.19671817 eV energy without entropy = -382.24779444 energy(sigma->0) = -382.21374359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5030436E-02 (-0.1300230E-03) number of electron 183.9999923 magnetization augmentation part 6.1256134 magnetization Broyden mixing: rms(total) = 0.52160E-02 rms(broyden)= 0.51749E-02 rms(prec ) = 0.60874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 5.4986 2.4967 2.4967 1.2663 1.2663 1.0855 1.0855 0.9897 0.8763 0.8763 0.5253 0.5253 0.5577 0.5577 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21957.62689877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76315365 PAW double counting = 19132.84222265 -18988.38713099 entropy T*S EENTRO = 0.05037446 eigenvalues EBANDS = -2136.66782369 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.20174861 eV energy without entropy = -382.25212307 energy(sigma->0) = -382.21854010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4298123E-02 (-0.3572674E-04) number of electron 183.9999923 magnetization augmentation part 6.1252496 magnetization Broyden mixing: rms(total) = 0.33400E-02 rms(broyden)= 0.33341E-02 rms(prec ) = 0.41886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4392 6.2075 2.7905 2.4605 1.4308 1.4308 1.2460 1.0697 1.0697 0.9112 0.9112 0.8566 0.7426 0.5257 0.5257 0.5396 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21958.29107987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76225513 PAW double counting = 19138.39406123 -18993.94037209 entropy T*S EENTRO = 0.05026327 eigenvalues EBANDS = -2136.00552849 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.20604673 eV energy without entropy = -382.25631001 energy(sigma->0) = -382.22280116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5697285E-02 (-0.4563615E-04) number of electron 183.9999923 magnetization augmentation part 6.1252133 magnetization Broyden mixing: rms(total) = 0.61619E-02 rms(broyden)= 0.61463E-02 rms(prec ) = 0.67800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 6.7541 3.1900 2.3581 1.5475 1.2837 1.2837 0.9042 0.9042 1.1375 1.1375 0.9832 0.9832 0.5253 0.5253 0.6273 0.5514 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21959.25675968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75241919 PAW double counting = 19143.31722097 -18998.86234622 entropy T*S EENTRO = 0.04998249 eigenvalues EBANDS = -2135.03661485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21174402 eV energy without entropy = -382.26172650 energy(sigma->0) = -382.22840485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2483602E-02 (-0.2540504E-04) number of electron 183.9999923 magnetization augmentation part 6.1252970 magnetization Broyden mixing: rms(total) = 0.17549E-02 rms(broyden)= 0.17272E-02 rms(prec ) = 0.20808E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5002 7.1539 3.4602 2.2660 2.2660 1.2339 1.2339 0.9540 0.9540 1.0858 1.0858 1.0019 1.0019 0.8323 0.5252 0.5252 0.3094 0.5570 0.5570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21959.69343002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74822309 PAW double counting = 19144.12095337 -18999.66598406 entropy T*S EENTRO = 0.05026128 eigenvalues EBANDS = -2134.59860536 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21422762 eV energy without entropy = -382.26448890 energy(sigma->0) = -382.23098138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1944909E-02 (-0.1315671E-04) number of electron 183.9999923 magnetization augmentation part 6.1251844 magnetization Broyden mixing: rms(total) = 0.13348E-02 rms(broyden)= 0.13323E-02 rms(prec ) = 0.15875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5366 7.4666 3.8695 2.4054 2.4054 1.3811 1.3811 0.9349 0.9349 1.0939 1.0939 1.0431 1.0431 0.8655 0.5253 0.5253 0.3094 0.7807 0.5677 0.5677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21959.85615283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74426642 PAW double counting = 19144.64120503 -19000.18602066 entropy T*S EENTRO = 0.05028312 eigenvalues EBANDS = -2134.43410769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21617253 eV energy without entropy = -382.26645564 energy(sigma->0) = -382.23293357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1061361E-02 (-0.4729890E-05) number of electron 183.9999923 magnetization augmentation part 6.1251423 magnetization Broyden mixing: rms(total) = 0.99538E-03 rms(broyden)= 0.99322E-03 rms(prec ) = 0.11615E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5469 7.7012 4.1396 2.4166 2.4166 1.3841 1.3841 1.1391 1.1177 1.1177 0.9350 0.9350 1.0147 1.0147 0.8607 0.8607 0.5252 0.5252 0.5700 0.5700 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21959.95154151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74199740 PAW double counting = 19144.40219604 -18999.94692659 entropy T*S EENTRO = 0.05023013 eigenvalues EBANDS = -2134.33754343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21723389 eV energy without entropy = -382.26746402 energy(sigma->0) = -382.23397727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5226632E-03 (-0.1186437E-05) number of electron 183.9999923 magnetization augmentation part 6.1251377 magnetization Broyden mixing: rms(total) = 0.43636E-03 rms(broyden)= 0.43544E-03 rms(prec ) = 0.57194E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6157 8.0930 4.8780 2.5639 2.5639 1.6612 1.2974 1.2974 1.2561 1.2561 0.9344 0.9344 1.0574 1.0574 0.8642 0.8642 0.8515 0.5253 0.5253 0.3094 0.5696 0.5696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21960.01751741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74166289 PAW double counting = 19144.31877326 -18999.86359951 entropy T*S EENTRO = 0.05022354 eigenvalues EBANDS = -2134.27165340 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21775655 eV energy without entropy = -382.26798009 energy(sigma->0) = -382.23449773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5203045E-03 (-0.3141443E-05) number of electron 183.9999923 magnetization augmentation part 6.1252186 magnetization Broyden mixing: rms(total) = 0.49667E-03 rms(broyden)= 0.49593E-03 rms(prec ) = 0.55724E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6042 8.2122 5.1092 2.6783 2.5232 1.5754 1.5754 1.0636 1.0636 1.1295 1.1295 0.9301 0.9301 1.0951 1.0756 1.0756 0.8120 0.8120 0.5252 0.5252 0.3094 0.5708 0.5708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21960.07065202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74092852 PAW double counting = 19143.79909124 -18999.34388637 entropy T*S EENTRO = 0.05020430 eigenvalues EBANDS = -2134.21831660 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21827686 eV energy without entropy = -382.26848115 energy(sigma->0) = -382.23501162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.9247671E-04 (-0.2190898E-06) number of electron 183.9999923 magnetization augmentation part 6.1251958 magnetization Broyden mixing: rms(total) = 0.29017E-03 rms(broyden)= 0.29012E-03 rms(prec ) = 0.34515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6411 8.4364 5.3665 2.9867 2.5462 1.6502 1.2913 1.2913 1.3646 1.3646 1.3849 1.0986 1.0986 0.9261 0.9261 0.3094 0.5253 0.5253 0.9024 0.9024 0.8794 0.8276 0.5702 0.5702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21960.08439062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74117917 PAW double counting = 19143.75829277 -18999.30319123 entropy T*S EENTRO = 0.05022058 eigenvalues EBANDS = -2134.20483408 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21836933 eV energy without entropy = -382.26858991 energy(sigma->0) = -382.23510953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1264378E-03 (-0.7628863E-06) number of electron 183.9999923 magnetization augmentation part 6.1251327 magnetization Broyden mixing: rms(total) = 0.34856E-03 rms(broyden)= 0.34781E-03 rms(prec ) = 0.37626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6235 8.4757 5.6340 3.0911 2.5062 1.6714 1.6714 1.2885 1.2885 1.2038 1.2038 1.0337 1.0337 0.9126 0.9126 0.9494 0.9494 0.9649 0.8361 0.8361 0.5253 0.5253 0.3094 0.5702 0.5702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21960.10850236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74133652 PAW double counting = 19143.53599895 -18999.08089470 entropy T*S EENTRO = 0.05023494 eigenvalues EBANDS = -2134.18102321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21849577 eV energy without entropy = -382.26873071 energy(sigma->0) = -382.23524075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3385345E-04 (-0.1482817E-06) number of electron 183.9999923 magnetization augmentation part 6.1251408 magnetization Broyden mixing: rms(total) = 0.37282E-03 rms(broyden)= 0.37259E-03 rms(prec ) = 0.40178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6382 8.5624 5.7803 3.2981 2.5243 1.8621 1.8621 1.0609 1.0609 1.2821 1.2821 1.3456 0.9226 0.9226 1.0601 1.0601 1.0054 1.0054 0.3094 0.5253 0.5253 0.8914 0.8914 0.7742 0.5704 0.5704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21960.11189449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74123132 PAW double counting = 19143.58529684 -18999.13016786 entropy T*S EENTRO = 0.05024093 eigenvalues EBANDS = -2134.17759045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21852963 eV energy without entropy = -382.26877056 energy(sigma->0) = -382.23527660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3755946E-04 (-0.1930344E-06) number of electron 183.9999923 magnetization augmentation part 6.1251822 magnetization Broyden mixing: rms(total) = 0.25421E-03 rms(broyden)= 0.25412E-03 rms(prec ) = 0.27876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6696 8.6704 6.0801 3.6761 2.4826 2.4826 1.1085 1.1085 1.5186 1.4201 1.4201 1.2550 1.2550 0.9300 0.9300 1.0353 1.0353 0.9612 0.9612 0.3094 0.5253 0.5253 0.9453 0.8173 0.8173 0.5703 0.5703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21960.11895188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74118163 PAW double counting = 19143.53642908 -18999.08126846 entropy T*S EENTRO = 0.05023569 eigenvalues EBANDS = -2134.17054732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21856718 eV energy without entropy = -382.26880288 energy(sigma->0) = -382.23531242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2339611E-04 (-0.1362703E-06) number of electron 183.9999923 magnetization augmentation part 6.1251786 magnetization Broyden mixing: rms(total) = 0.13150E-03 rms(broyden)= 0.13097E-03 rms(prec ) = 0.14239E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6945 8.7030 6.6025 4.2384 2.7576 2.4541 1.7908 1.0465 1.0465 1.3849 1.3849 1.2643 1.2643 1.0694 1.0694 0.9276 0.9276 0.9895 0.9895 0.3094 0.5253 0.5253 0.8426 0.8426 0.8275 0.8275 0.5703 0.5703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21960.12539272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74118289 PAW double counting = 19143.58132646 -18999.12618412 entropy T*S EENTRO = 0.05022520 eigenvalues EBANDS = -2134.16410237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21859058 eV energy without entropy = -382.26881578 energy(sigma->0) = -382.23533231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1168961E-04 (-0.6881819E-07) number of electron 183.9999923 magnetization augmentation part 6.1251864 magnetization Broyden mixing: rms(total) = 0.17338E-03 rms(broyden)= 0.17313E-03 rms(prec ) = 0.18342E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6803 8.7289 6.7199 4.3270 2.7202 2.4606 1.6298 1.6298 1.0737 1.0737 1.2087 1.2087 1.1567 1.1567 0.9283 0.9283 1.1466 1.1466 1.0920 0.3094 0.5253 0.5253 0.9224 0.9224 0.8339 0.8339 0.5703 0.5703 0.6988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21960.12747995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74111850 PAW double counting = 19143.59027436 -18999.13509910 entropy T*S EENTRO = 0.05022025 eigenvalues EBANDS = -2134.16199040 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21860227 eV energy without entropy = -382.26882252 energy(sigma->0) = -382.23534235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4204005E-05 (-0.2107940E-07) number of electron 183.9999923 magnetization augmentation part 6.1251864 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15604.58264849 -Hartree energ DENC = -21960.12936429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74115505 PAW double counting = 19143.58653612 -18999.13136016 entropy T*S EENTRO = 0.05022293 eigenvalues EBANDS = -2134.16015021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.21860647 eV energy without entropy = -382.26882940 energy(sigma->0) = -382.23534745 -------------------------------------------------------------------------------------------------------- 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 -57.5466 2 -57.3881 3 -57.9393 4 -57.5898 5 -57.7208 6 -58.0380 7 -93.0250 8 -93.4904 9 -93.0103 10 -92.6213 11 -92.7297 12 -93.2041 13 -93.5874 14 -93.1505 15 -92.8184 16 -92.7713 17 -79.3265 18 -79.6596 19 -80.4019 20 -80.2179 21 -79.6326 22 -79.8560 23 -80.5043 24 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-62.19589 -0.83898 -0.19916 -3.88071 augment 10.66481 10.03138 9.96248 -0.29237 1.42907 0.11139 Kinetic 2746.52489 2742.86238 2728.09696 -3.54611 21.97745 7.56541 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.9977337 -10.1273275 -9.9809469 1.2853281 -0.1132326 0.4336165 in kB -0.7116754 -1.8028638 -1.7768052 0.2288137 -0.0201576 0.0771923 external PRESSURE = -1.4304481 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.227E-12 0.142E-12 -.142E-12 -.366E+02 0.550E+02 0.306E+02 0.958E-03 -.266E-02 0.424E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.70572 10.50668 5.09614 0.018098 -0.007190 -0.015410 8.26542 7.90315 4.36307 0.013503 0.002747 0.013316 4.35914 9.08193 3.61471 0.010840 -0.003501 0.002079 19.10842 12.81024 7.09028 0.315880 0.203505 0.099768 16.37978 11.70054 7.22728 -2.937472 0.358198 -1.803262 17.60124 15.55273 7.09174 0.005023 -0.053794 0.018326 8.32580 9.76741 4.46935 -0.035746 0.001338 -0.014921 5.30556 10.67651 3.88098 0.003984 -0.008409 0.004417 11.07132 10.74767 5.60772 -0.105509 0.147061 -0.019235 13.68993 9.43506 5.58636 0.065033 -1.078249 0.009352 11.49947 8.41061 7.47365 -0.105873 -0.152374 0.198327 17.93406 11.54514 6.40116 1.915698 -0.015075 -0.874213 19.03036 14.54075 6.42355 0.003210 0.045850 -0.109619 18.82367 8.48036 6.31985 0.031892 0.002749 0.070055 16.87902 6.44744 5.26465 -0.013031 0.164807 0.062907 16.71802 7.37031 8.18327 0.290084 -0.011176 0.355176 8.70234 10.42955 3.00171 0.009308 -0.023903 0.006094 9.52255 10.17402 5.53361 0.036620 0.011045 0.026250 6.04042 11.19410 2.46722 0.015629 0.001574 0.019094 4.24481 11.89838 4.28471 0.014829 0.004599 -0.004433 17.83516 11.69619 4.73230 -0.122845 0.176978 0.556401 18.50436 10.03903 6.73748 0.035117 -0.051896 -0.028974 18.89957 14.32649 4.76288 0.017505 0.001487 0.041668 20.45617 15.37064 6.65616 0.018528 0.022804 0.001004 12.10842 9.49040 6.24152 -0.619815 -0.118891 0.091177 10.62570 9.16530 8.75656 0.006698 -0.002373 -0.030611 14.17870 11.04508 5.56021 2.392223 3.223092 1.070895 17.46585 7.43845 6.59937 -0.036703 -0.084673 -0.240659 17.78522 7.74600 9.49504 -0.170136 -0.035494 -0.173241 17.92795 5.19950 4.70613 0.057948 -0.060917 -0.032660 6.35825 9.93418 5.97318 -0.004348 -0.002388 0.003117 6.94153 11.52285 5.45876 0.001978 0.010095 -0.000026 7.93640 10.83072 2.54079 -0.015990 0.007771 -0.012332 8.11098 7.44373 5.35109 -0.001671 -0.002826 -0.002832 9.21727 7.52274 3.96186 -0.003840 -0.004688 0.001787 7.46236 7.56091 3.69303 -0.006331 0.001022 -0.004982 3.56384 9.20560 2.86405 -0.006436 0.002331 -0.005703 3.89346 8.72684 4.54775 -0.000629 0.004781 -0.003639 5.03180 8.28589 3.26061 -0.006894 0.001234 0.000935 5.48594 11.65473 1.81879 -0.020839 0.016657 -0.018885 3.39388 11.65186 4.67602 -0.022647 -0.014873 0.013978 11.55818 11.15045 4.26174 -0.043952 -0.031257 -0.021970 11.03426 11.92750 6.52543 0.018993 -0.048939 -0.017851 14.46185 8.42500 6.40476 -0.103794 0.216381 -0.190673 13.81002 9.10755 4.16639 -0.110619 -0.457452 -0.558367 10.55423 7.42463 6.87345 0.007776 0.001016 0.002836 12.68382 7.72299 8.06551 -0.018859 0.015091 -0.022352 9.67656 9.49390 8.59333 0.005336 -0.004231 -0.002411 11.10522 9.77222 9.41753 -0.002151 0.004978 0.004155 15.05995 11.35378 5.02418 -1.724595 -0.787549 0.312874 14.39845 11.52706 6.51547 -1.377732 -1.050172 -2.047368 18.97390 12.83963 8.18795 0.021294 -0.016547 -0.092804 20.12531 12.43651 6.90722 0.239069 0.047322 -0.007475 18.21500 12.54738 4.40368 -0.154045 -0.216475 0.128236 16.22957 11.46535 8.23489 0.310609 -0.084337 2.039258 15.77469 10.87128 6.72818 1.006199 0.640336 0.639745 15.79067 12.65099 6.95810 0.909140 -0.907995 0.468422 17.57842 16.56074 6.65121 0.006410 0.011105 -0.010606 17.66284 15.66219 8.18623 -0.002130 0.005494 -0.005719 16.63888 15.06878 6.86434 0.010392 0.015851 0.003359 19.14032 15.07590 4.19467 -0.005849 -0.017909 0.010917 20.46742 16.07112 7.32557 0.000911 0.010375 0.002140 19.17020 8.37961 4.86987 -0.006283 0.000351 -0.013223 19.99953 8.07341 7.14360 -0.003758 0.016720 -0.013450 15.62485 5.81259 5.75833 -0.001622 -0.014113 0.006215 16.63230 7.31073 4.07205 0.008618 -0.023311 0.041573 15.61435 8.35707 8.29148 -0.043661 0.062714 0.078172 16.20789 5.98228 8.36737 -0.022920 -0.019358 -0.011400 17.97734 8.71928 9.72035 0.014355 -0.034618 -0.000319 18.59360 7.16248 9.69335 0.029133 0.005152 0.011911 18.66662 5.42018 4.04240 -0.007151 0.001384 -0.004703 18.21422 4.44374 5.32391 -0.001984 -0.019039 0.000391 ----------------------------------------------------------------------------------- total drift: -0.007104 -0.008487 -0.022373 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.2186064746 eV energy without entropy= -382.2688294009 energy(sigma->0) = -382.23534745 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.192 4 0.674 1.503 0.013 2.190 5 0.682 1.535 0.017 2.235 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 0.678 0.959 0.265 1.902 10 0.687 1.025 0.264 1.976 11 0.679 0.984 0.237 1.901 12 0.670 0.989 0.353 2.012 13 0.672 0.958 0.317 1.948 14 0.674 0.966 0.275 1.914 15 0.679 0.979 0.235 1.893 16 0.680 0.980 0.236 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.934 0.010 4.188 22 1.234 2.979 0.004 4.218 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.975 2.210 0.006 3.191 26 0.963 2.235 0.014 3.212 27 0.982 2.176 0.013 3.171 28 0.975 2.196 0.006 3.176 29 0.961 2.236 0.014 3.211 30 0.964 2.236 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 0.150 45 0.156 0.001 0.000 0.156 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.147 0.003 0.000 0.151 51 0.145 0.003 0.000 0.149 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.162 54 0.146 0.006 0.000 0.152 55 0.172 0.003 0.000 0.175 56 0.154 0.002 0.000 0.156 57 0.153 0.002 0.000 0.155 58 0.161 0.002 0.000 0.164 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 0.152 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 0.153 0.001 0.000 0.154 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 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.82 3.07 92.01 total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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): 719.413 User time (sec): 639.583 System time (sec): 79.830 Elapsed time (sec): 719.582 Maximum memory used (kb): 1305164. Average memory used (kb): N/A Minor page faults: 392885 Major page faults: 0 Voluntary context switches: 13196