vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:47:59 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 0.292- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.638 0.642 0.472- 53 1.09 52 1.10 12 1.82 13 1.85 5 0.548 0.587 0.487- 56 1.09 55 1.10 57 1.10 12 1.84 6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.177 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.455 0.470 0.370- 45 1.48 44 1.51 25 1.73 27 1.75 11 0.383 0.420 0.500- 46 1.49 47 1.49 26 1.72 25 1.74 12 0.601 0.578 0.426- 22 1.64 21 1.66 4 1.82 5 1.84 13 0.634 0.727 0.427- 24 1.66 23 1.68 4 1.85 6 1.87 14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.291 0.521 0.201- 33 0.98 7 1.65 18 0.318 0.509 0.370- 7 1.65 9 1.65 19 0.202 0.560 0.165- 40 0.97 8 1.68 20 0.142 0.595 0.287- 41 0.97 8 1.67 21 0.593 0.585 0.317- 54 0.98 12 1.66 22 0.617 0.502 0.448- 14 1.64 12 1.64 23 0.630 0.716 0.317- 61 0.97 13 1.68 24 0.681 0.769 0.443- 62 0.97 13 1.66 25 0.403 0.474 0.417- 10 1.73 11 1.74 9 1.75 26 0.355 0.458 0.585- 49 1.02 48 1.02 11 1.72 27 0.467 0.556 0.362- 51 1.01 50 1.05 10 1.75 28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76 29 0.592 0.387 0.632- 70 1.01 69 1.02 16 1.72 30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73 31 0.212 0.497 0.399- 1 1.10 32 0.232 0.576 0.365- 1 1.10 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.372 0.358- 2 1.10 35 0.308 0.376 0.265- 2 1.10 36 0.249 0.378 0.247- 2 1.10 37 0.119 0.460 0.192- 3 1.10 38 0.130 0.436 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 0.114 0.582 0.313- 20 0.97 42 0.386 0.557 0.285- 9 1.48 43 0.368 0.596 0.436- 9 1.49 44 0.482 0.423 0.426- 10 1.51 45 0.461 0.453 0.275- 10 1.48 46 0.352 0.371 0.459- 11 1.49 47 0.423 0.386 0.538- 11 1.49 48 0.323 0.475 0.574- 26 1.02 49 0.371 0.489 0.629- 26 1.02 50 0.499 0.566 0.335- 27 1.05 51 0.471 0.577 0.423- 27 1.01 52 0.632 0.642 0.544- 4 1.10 53 0.672 0.622 0.460- 4 1.09 54 0.606 0.627 0.293- 21 0.98 55 0.543 0.575 0.557- 5 1.10 56 0.535 0.542 0.456- 5 1.09 57 0.528 0.631 0.465- 5 1.10 58 0.585 0.828 0.443- 6 1.10 59 0.588 0.783 0.545- 6 1.10 60 0.554 0.754 0.457- 6 1.10 61 0.637 0.754 0.279- 23 0.97 62 0.682 0.804 0.488- 24 0.97 63 0.638 0.419 0.324- 14 1.49 64 0.666 0.404 0.475- 14 1.49 65 0.520 0.291 0.383- 15 1.49 66 0.554 0.366 0.271- 15 1.49 67 0.520 0.418 0.553- 16 1.49 68 0.540 0.299 0.557- 16 1.49 69 0.599 0.436 0.647- 29 1.02 70 0.619 0.358 0.646- 29 1.01 71 0.622 0.271 0.269- 30 1.02 72 0.607 0.222 0.354- 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) 0.224026460 0.525252880 0.340499330 0.276026100 0.395087070 0.291715030 0.145801930 0.453994650 0.241775560 0.638069060 0.641639500 0.471991510 0.547757770 0.587224090 0.486706490 0.586242640 0.777613810 0.471969110 0.278014040 0.488330340 0.298816960 0.177373090 0.533696290 0.259525310 0.369331640 0.537711050 0.374395800 0.455253160 0.470382930 0.370215730 0.383451170 0.419899080 0.499982450 0.600791660 0.578354760 0.426123790 0.633973360 0.727431000 0.427098330 0.627025940 0.423815280 0.420602890 0.562197820 0.322570390 0.350278500 0.557091770 0.368454420 0.545463300 0.290528990 0.521232880 0.200848710 0.317805240 0.508743480 0.369749240 0.201859470 0.559753910 0.165331640 0.141982880 0.594747690 0.286524600 0.593422780 0.585409670 0.316776080 0.616644070 0.501629770 0.448115220 0.629567980 0.716314710 0.316696430 0.681390910 0.768812350 0.442861400 0.402778920 0.473774360 0.417399380 0.354641520 0.458248350 0.584701880 0.467414660 0.555916720 0.362015140 0.581675070 0.371949300 0.438838150 0.592475380 0.387321630 0.631933790 0.597103640 0.259960940 0.312801260 0.212445530 0.496617420 0.398976950 0.231910360 0.576075910 0.364682830 0.265047950 0.541449670 0.170134810 0.270865610 0.372055650 0.357522060 0.307735950 0.375994130 0.264983610 0.249247040 0.377972030 0.247041130 0.119284510 0.460216280 0.191722630 0.130276440 0.436279870 0.303993850 0.168211780 0.414186960 0.218191310 0.183328670 0.582683200 0.122055230 0.113611920 0.582420560 0.312618690 0.385562130 0.557311170 0.284840990 0.368374300 0.596147270 0.435805740 0.482331870 0.422609800 0.426471060 0.460589780 0.452762900 0.275173770 0.352278850 0.370995680 0.459191800 0.423313030 0.386049660 0.538382030 0.323050830 0.474550230 0.573700170 0.370629900 0.488505890 0.628666210 0.499043580 0.565949370 0.334767080 0.470819700 0.576518800 0.423409950 0.632005960 0.641906380 0.544493700 0.671519720 0.622467950 0.459753060 0.606243920 0.626887160 0.293186790 0.542762640 0.574842680 0.557216830 0.535207910 0.541580470 0.456248190 0.527930820 0.630741360 0.465360770 0.585466630 0.828095420 0.442556790 0.588254850 0.783213510 0.544926370 0.554127580 0.753594310 0.456839670 0.637488910 0.753817020 0.278829680 0.681743800 0.803737810 0.487569900 0.638491900 0.419099970 0.323820270 0.666183690 0.403830580 0.475465650 0.520364430 0.290704240 0.383080210 0.553915020 0.365587360 0.270872680 0.520154810 0.418006320 0.553002520 0.539735240 0.299116340 0.557038620 0.598729300 0.435888600 0.647244400 0.619345740 0.358268350 0.645582910 0.621716680 0.271112300 0.268583760 0.606609440 0.222179090 0.354050430 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) 0.22402646 0.52525288 0.34049933 0.27602610 0.39508707 0.29171503 0.14580193 0.45399465 0.24177556 0.63806906 0.64163950 0.47199151 0.54775777 0.58722409 0.48670649 0.58624264 0.77761381 0.47196911 0.27801404 0.48833034 0.29881696 0.17737309 0.53369629 0.25952531 0.36933164 0.53771105 0.37439580 0.45525316 0.47038293 0.37021573 0.38345117 0.41989908 0.49998245 0.60079166 0.57835476 0.42612379 0.63397336 0.72743100 0.42709833 0.62702594 0.42381528 0.42060289 0.56219782 0.32257039 0.35027850 0.55709177 0.36845442 0.54546330 0.29052899 0.52123288 0.20084871 0.31780524 0.50874348 0.36974924 0.20185947 0.55975391 0.16533164 0.14198288 0.59474769 0.28652460 0.59342278 0.58540967 0.31677608 0.61664407 0.50162977 0.44811522 0.62956798 0.71631471 0.31669643 0.68139091 0.76881235 0.44286140 0.40277892 0.47377436 0.41739938 0.35464152 0.45824835 0.58470188 0.46741466 0.55591672 0.36201514 0.58167507 0.37194930 0.43883815 0.59247538 0.38732163 0.63193379 0.59710364 0.25996094 0.31280126 0.21244553 0.49661742 0.39897695 0.23191036 0.57607591 0.36468283 0.26504795 0.54144967 0.17013481 0.27086561 0.37205565 0.35752206 0.30773595 0.37599413 0.26498361 0.24924704 0.37797203 0.24704113 0.11928451 0.46021628 0.19172263 0.13027644 0.43627987 0.30399385 0.16821178 0.41418696 0.21819131 0.18332867 0.58268320 0.12205523 0.11361192 0.58242056 0.31261869 0.38556213 0.55731117 0.28484099 0.36837430 0.59614727 0.43580574 0.48233187 0.42260980 0.42647106 0.46058978 0.45276290 0.27517377 0.35227885 0.37099568 0.45919180 0.42331303 0.38604966 0.53838203 0.32305083 0.47455023 0.57370017 0.37062990 0.48850589 0.62866621 0.49904358 0.56594937 0.33476708 0.47081970 0.57651880 0.42340995 0.63200596 0.64190638 0.54449370 0.67151972 0.62246795 0.45975306 0.60624392 0.62688716 0.29318679 0.54276264 0.57484268 0.55721683 0.53520791 0.54158047 0.45624819 0.52793082 0.63074136 0.46536077 0.58546663 0.82809542 0.44255679 0.58825485 0.78321351 0.54492637 0.55412758 0.75359431 0.45683967 0.63748891 0.75381702 0.27882968 0.68174380 0.80373781 0.48756990 0.63849190 0.41909997 0.32382027 0.66618369 0.40383058 0.47546565 0.52036443 0.29070424 0.38308021 0.55391502 0.36558736 0.27087268 0.52015481 0.41800632 0.55300252 0.53973524 0.29911634 0.55703862 0.59872930 0.43588860 0.64724440 0.61934574 0.35826835 0.64558291 0.62171668 0.27111230 0.26858376 0.60660944 0.22217909 0.35405043 position of ions in cartesian coordinates (Angst): 6.72079380 10.50505760 5.10748995 8.28078300 7.90174140 4.37572545 4.37405790 9.07989300 3.62663340 19.14207180 12.83279000 7.07987265 16.43273310 11.74448180 7.30059735 17.58727920 15.55227620 7.07953665 8.34042120 9.76660680 4.48225440 5.32119270 10.67392580 3.89287965 11.07994920 10.75422100 5.61593700 13.65759480 9.40765860 5.55323595 11.50353510 8.39798160 7.49973675 18.02374980 11.56709520 6.39185685 19.01920080 14.54862000 6.40647495 18.81077820 8.47630560 6.30904335 16.86593460 6.45140780 5.25417750 16.71275310 7.36908840 8.18194950 8.71586970 10.42465760 3.01273065 9.53415720 10.17486960 5.54623860 6.05578410 11.19507820 2.47997460 4.25948640 11.89495380 4.29786900 17.80268340 11.70819340 4.75164120 18.49932210 10.03259540 6.72172830 18.88703940 14.32629420 4.75044645 20.44172730 15.37624700 6.64292100 12.08336760 9.47548720 6.26099070 10.63924560 9.16496700 8.77052820 14.02243980 11.11833440 5.43022710 17.45025210 7.43898600 6.58257225 17.77426140 7.74643260 9.47900685 17.91310920 5.19921880 4.69201890 6.37336590 9.93234840 5.98465425 6.95731080 11.52151820 5.47024245 7.95143850 10.82899340 2.55202215 8.12596830 7.44111300 5.36283090 9.23207850 7.51988260 3.97475415 7.47741120 7.55944060 3.70561695 3.57853530 9.20432560 2.87583945 3.90829320 8.72559740 4.55990775 5.04635340 8.28373920 3.27286965 5.49986010 11.65366400 1.83082845 3.40835760 11.64841120 4.68928035 11.56686390 11.14622340 4.27261485 11.05122900 11.92294540 6.53708610 14.46995610 8.45219600 6.39706590 13.81769340 9.05525800 4.12760655 10.56836550 7.41991360 6.88787700 12.69939090 7.72099320 8.07573045 9.69152490 9.49100460 8.60550255 11.11889700 9.77011780 9.42999315 14.97130740 11.31898740 5.02150620 14.12459100 11.53037600 6.35114925 18.96017880 12.83812760 8.16740550 20.14559160 12.44935900 6.89629590 18.18731760 12.53774320 4.39780185 16.28287920 11.49685360 8.35825245 16.05623730 10.83160940 6.84372285 15.83792460 12.61482720 6.98041155 17.56399890 16.56190840 6.63835185 17.64764550 15.66427020 8.17389555 16.62382740 15.07188620 6.85259505 19.12466730 15.07634040 4.18244520 20.45231400 16.07475620 7.31354850 19.15475700 8.38199940 4.85730405 19.98551070 8.07661160 7.13198475 15.61093290 5.81408480 5.74620315 16.61745060 7.31174720 4.06309020 15.60464430 8.36012640 8.29503780 16.19205720 5.98232680 8.35557930 17.96187900 8.71777200 9.70866600 18.58037220 7.16536700 9.68374365 18.65150040 5.42224600 4.02875640 18.19828320 4.44358180 5.31075645 -------------------------------------------------------------------------------------------------------- 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 563055. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8023. 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 2420 Maximum index for augmentation-charges 1418 (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) : 0.1453674E+04 (-0.4427605E+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 = 15590.69053494 -Hartree energ DENC = -21101.74759019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.83761718 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01040230 eigenvalues EBANDS = -1105.96698504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1453.67393137 eV energy without entropy = 1453.66352908 energy(sigma->0) = 1453.67046394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222212E+04 (-0.1146910E+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 = 15590.69053494 -Hartree energ DENC = -21101.74759019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.83761718 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04261911 eigenvalues EBANDS = -2328.21160729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.46152593 eV energy without entropy = 231.41890683 energy(sigma->0) = 231.44731957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5914306E+03 (-0.5875853E+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 = 15590.69053494 -Hartree energ DENC = -21101.74759019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.83761718 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02451144 eigenvalues EBANDS = -2919.62414105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.96911550 eV energy without entropy = -359.99362694 energy(sigma->0) = -359.97728598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7245067E+02 (-0.7215905E+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 = 15590.69053494 -Hartree energ DENC = -21101.74759019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.83761718 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03243398 eigenvalues EBANDS = -2992.08273692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.41978882 eV energy without entropy = -432.45222280 energy(sigma->0) = -432.43060015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1639295E+01 (-0.1636286E+01) number of electron 183.9999936 magnetization augmentation part 8.2734268 magnetization Broyden mixing: rms(total) = 0.42770E+01 rms(broyden)= 0.42746E+01 rms(prec ) = 0.44365E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21101.74759019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.83761718 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03273330 eigenvalues EBANDS = -2993.72233083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.05908342 eV energy without entropy = -434.09181671 energy(sigma->0) = -434.06999452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588124E+02 (-0.1480177E+02) number of electron 183.9999951 magnetization augmentation part 6.3750234 magnetization Broyden mixing: rms(total) = 0.20877E+01 rms(broyden)= 0.20869E+01 rms(prec ) = 0.21257E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1541 1.1541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21529.83313238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 450.03082050 PAW double counting = 10172.39761663 -10026.91338892 entropy T*S EENTRO = 0.03532289 eigenvalues EBANDS = -2539.82732157 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.17784232 eV energy without entropy = -388.21316521 energy(sigma->0) = -388.18961661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468519E+01 (-0.1304343E+01) number of electron 183.9999953 magnetization augmentation part 6.0900473 magnetization Broyden mixing: rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.10662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 1.2920 1.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21672.95482629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.16703946 PAW double counting = 15138.18589374 -14993.42736522 entropy T*S EENTRO = 0.01645184 eigenvalues EBANDS = -2400.62875743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.70932336 eV energy without entropy = -384.72577520 energy(sigma->0) = -384.71480731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1464618E+01 (-0.1874951E+00) number of electron 183.9999952 magnetization augmentation part 6.1836631 magnetization Broyden mixing: rms(total) = 0.42489E+00 rms(broyden)= 0.42485E+00 rms(prec ) = 0.44394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4814 2.2887 1.0777 1.0777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21748.05747306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 462.16065546 PAW double counting = 17421.68498674 -17277.14580682 entropy T*S EENTRO = 0.04295945 eigenvalues EBANDS = -2327.86226769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24470538 eV energy without entropy = -383.28766483 energy(sigma->0) = -383.25902520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5398395E+00 (-0.9226225E-01) number of electron 183.9999953 magnetization augmentation part 6.1567032 magnetization Broyden mixing: rms(total) = 0.10671E+00 rms(broyden)= 0.10656E+00 rms(prec ) = 0.12768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 2.3230 1.0548 1.0548 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21833.26266845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30035341 PAW double counting = 19126.33275580 -18982.10166205 entropy T*S EENTRO = 0.03935865 eigenvalues EBANDS = -2245.94524380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.70486590 eV energy without entropy = -382.74422455 energy(sigma->0) = -382.71798545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6890233E-01 (-0.2050850E-01) number of electron 183.9999953 magnetization augmentation part 6.1492760 magnetization Broyden mixing: rms(total) = 0.97921E-01 rms(broyden)= 0.97811E-01 rms(prec ) = 0.11403E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 2.3000 1.1622 0.9170 0.9170 0.5804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21851.97981981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79220780 PAW double counting = 19198.18458578 -19053.92828151 entropy T*S EENTRO = 0.05405049 eigenvalues EBANDS = -2227.69094686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.63596357 eV energy without entropy = -382.69001406 energy(sigma->0) = -382.65398040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1741108E-01 (-0.1071523E-01) number of electron 183.9999953 magnetization augmentation part 6.1420645 magnetization Broyden mixing: rms(total) = 0.73246E-01 rms(broyden)= 0.73112E-01 rms(prec ) = 0.89852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 2.2036 1.5836 1.0583 1.0583 0.5403 0.5403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21859.54820464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91274162 PAW double counting = 19191.92091399 -19047.63465554 entropy T*S EENTRO = 0.05002963 eigenvalues EBANDS = -2220.25161808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61855249 eV energy without entropy = -382.66858212 energy(sigma->0) = -382.63522903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2514963E-01 (-0.5040037E-02) number of electron 183.9999953 magnetization augmentation part 6.1440074 magnetization Broyden mixing: rms(total) = 0.54603E-01 rms(broyden)= 0.54471E-01 rms(prec ) = 0.70302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2648 2.3429 2.3429 1.1427 1.1427 0.9706 0.4557 0.4557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21874.77975792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14222732 PAW double counting = 19174.90804554 -19030.56683702 entropy T*S EENTRO = 0.05287498 eigenvalues EBANDS = -2205.28219630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59340286 eV energy without entropy = -382.64627785 energy(sigma->0) = -382.61102786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7455800E-02 (-0.1884390E-01) number of electron 183.9999953 magnetization augmentation part 6.1406948 magnetization Broyden mixing: rms(total) = 0.93309E-01 rms(broyden)= 0.93067E-01 rms(prec ) = 0.10623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 2.5737 2.5737 1.1004 1.1004 0.9475 0.5417 0.5417 0.3824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21897.85370331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52235600 PAW double counting = 19173.28798044 -19028.88850215 entropy T*S EENTRO = 0.05325337 eigenvalues EBANDS = -2182.63957195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58594706 eV energy without entropy = -382.63920044 energy(sigma->0) = -382.60369819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1805126E-01 (-0.2052335E-02) number of electron 183.9999953 magnetization augmentation part 6.1404896 magnetization Broyden mixing: rms(total) = 0.57861E-01 rms(broyden)= 0.57825E-01 rms(prec ) = 0.67095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 2.5967 2.5967 1.1034 1.1034 0.9800 0.5563 0.5563 0.3593 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21908.79740359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69464927 PAW double counting = 19170.80579992 -19026.39261871 entropy T*S EENTRO = 0.05119244 eigenvalues EBANDS = -2171.86175567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56789580 eV energy without entropy = -382.61908824 energy(sigma->0) = -382.58495995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.8542674E-03 (-0.8776089E-03) number of electron 183.9999953 magnetization augmentation part 6.1397200 magnetization Broyden mixing: rms(total) = 0.37640E-01 rms(broyden)= 0.37605E-01 rms(prec ) = 0.45239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1545 2.9118 2.5608 1.1158 1.1158 1.0729 0.6358 0.6358 0.6545 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21912.24638083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.72969300 PAW double counting = 19163.30907191 -19018.89348646 entropy T*S EENTRO = 0.05143075 eigenvalues EBANDS = -2168.44961044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.56704153 eV energy without entropy = -382.61847228 energy(sigma->0) = -382.58418512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5676338E-02 (-0.2078669E-02) number of electron 183.9999953 magnetization augmentation part 6.1396517 magnetization Broyden mixing: rms(total) = 0.28789E-01 rms(broyden)= 0.28569E-01 rms(prec ) = 0.34267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 3.2165 2.5559 1.2702 1.2702 0.9137 0.9137 0.9139 0.5849 0.5849 0.4285 0.4285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21922.36756196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.83357295 PAW double counting = 19145.60357746 -19001.17716104 entropy T*S EENTRO = 0.05251971 eigenvalues EBANDS = -2158.44990554 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.57271787 eV energy without entropy = -382.62523759 energy(sigma->0) = -382.59022444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9614684E-02 (-0.4470964E-03) number of electron 183.9999953 magnetization augmentation part 6.1378393 magnetization Broyden mixing: rms(total) = 0.21390E-01 rms(broyden)= 0.21379E-01 rms(prec ) = 0.24827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 3.7045 2.5257 1.7866 1.1980 1.0211 1.0211 0.7894 0.6262 0.6262 0.5721 0.4303 0.4303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21931.29634010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.90113192 PAW double counting = 19128.45328125 -18984.02288899 entropy T*S EENTRO = 0.05168650 eigenvalues EBANDS = -2149.60144368 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58233256 eV energy without entropy = -382.63401906 energy(sigma->0) = -382.59956139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6465090E-02 (-0.2750284E-03) number of electron 183.9999953 magnetization augmentation part 6.1376045 magnetization Broyden mixing: rms(total) = 0.16797E-01 rms(broyden)= 0.16795E-01 rms(prec ) = 0.19411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 4.5458 2.5684 2.2846 1.2031 1.0579 1.0579 0.8471 0.8471 0.6223 0.6223 0.6046 0.4330 0.4330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21937.00254808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94055271 PAW double counting = 19122.42023964 -18977.98785282 entropy T*S EENTRO = 0.05187810 eigenvalues EBANDS = -2143.94330773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.58879765 eV energy without entropy = -382.64067575 energy(sigma->0) = -382.60609035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8105005E-02 (-0.1768680E-03) number of electron 183.9999953 magnetization augmentation part 6.1374828 magnetization Broyden mixing: rms(total) = 0.97119E-02 rms(broyden)= 0.96955E-02 rms(prec ) = 0.11286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 5.1597 2.4614 2.4614 1.1065 1.1065 1.1725 1.0752 1.0752 0.6277 0.6277 0.6565 0.6565 0.4322 0.4322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21942.30699658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96471801 PAW double counting = 19118.65303131 -18974.22029894 entropy T*S EENTRO = 0.05157292 eigenvalues EBANDS = -2138.67116991 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.59690265 eV energy without entropy = -382.64847557 energy(sigma->0) = -382.61409362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7267450E-02 (-0.7246628E-04) number of electron 183.9999953 magnetization augmentation part 6.1381067 magnetization Broyden mixing: rms(total) = 0.77048E-02 rms(broyden)= 0.76958E-02 rms(prec ) = 0.87567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3559 5.4659 2.5222 2.5222 1.2401 1.2401 1.0802 1.0802 1.0315 0.7130 0.7130 0.6393 0.6393 0.5865 0.4322 0.4322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21944.60904518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96641785 PAW double counting = 19121.86679121 -18977.43157774 entropy T*S EENTRO = 0.05132698 eigenvalues EBANDS = -2136.38032376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60417010 eV energy without entropy = -382.65549708 energy(sigma->0) = -382.62127909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3664906E-02 (-0.1613274E-04) number of electron 183.9999953 magnetization augmentation part 6.1380046 magnetization Broyden mixing: rms(total) = 0.42030E-02 rms(broyden)= 0.41955E-02 rms(prec ) = 0.50194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4013 5.8901 2.6076 2.3286 1.2906 1.2906 1.3927 1.1620 1.1620 0.8677 0.8677 0.8157 0.6263 0.6263 0.6283 0.4323 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21945.38899411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.96474302 PAW double counting = 19125.07146800 -18980.63605253 entropy T*S EENTRO = 0.05121669 eigenvalues EBANDS = -2135.60245662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.60783501 eV energy without entropy = -382.65905170 energy(sigma->0) = -382.62490724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5005613E-02 (-0.3191820E-04) number of electron 183.9999953 magnetization augmentation part 6.1377370 magnetization Broyden mixing: rms(total) = 0.49593E-02 rms(broyden)= 0.49448E-02 rms(prec ) = 0.57305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 6.9039 3.2253 2.2425 2.2425 1.3005 1.3005 1.1341 1.1341 0.8124 0.8124 0.9073 0.8544 0.6291 0.6291 0.6218 0.4323 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21946.22342152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95854032 PAW double counting = 19128.11495877 -18983.67829778 entropy T*S EENTRO = 0.05098632 eigenvalues EBANDS = -2134.76784727 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61284062 eV energy without entropy = -382.66382694 energy(sigma->0) = -382.62983606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4653795E-02 (-0.3508600E-04) number of electron 183.9999953 magnetization augmentation part 6.1376348 magnetization Broyden mixing: rms(total) = 0.20632E-02 rms(broyden)= 0.20568E-02 rms(prec ) = 0.23168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 7.1433 3.4066 2.2335 2.1645 1.2575 1.2575 1.1918 1.1918 0.9375 0.9375 0.9802 0.6284 0.6284 0.7688 0.7688 0.6164 0.4323 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21947.06432190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95194781 PAW double counting = 19131.71739151 -18987.28062169 entropy T*S EENTRO = 0.05113157 eigenvalues EBANDS = -2133.92526226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61749442 eV energy without entropy = -382.66862599 energy(sigma->0) = -382.63453827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1184126E-02 (-0.5606156E-05) number of electron 183.9999953 magnetization augmentation part 6.1375938 magnetization Broyden mixing: rms(total) = 0.19367E-02 rms(broyden)= 0.19344E-02 rms(prec ) = 0.21653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5332 7.5166 3.6703 2.1746 2.1746 1.5296 1.5296 1.2201 1.2201 1.0351 0.9845 0.9845 0.7986 0.7986 0.6290 0.6290 0.7411 0.6292 0.4323 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21947.19191143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.95026486 PAW double counting = 19131.18882086 -18986.75203456 entropy T*S EENTRO = 0.05113620 eigenvalues EBANDS = -2133.79719501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61867854 eV energy without entropy = -382.66981474 energy(sigma->0) = -382.63572394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.1215656E-02 (-0.4648179E-05) number of electron 183.9999953 magnetization augmentation part 6.1376521 magnetization Broyden mixing: rms(total) = 0.86605E-03 rms(broyden)= 0.86496E-03 rms(prec ) = 0.10272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5802 7.8112 4.2506 2.4022 2.4022 1.7145 1.7145 1.2253 1.0251 1.0251 1.0055 1.0055 0.8370 0.8370 0.6289 0.6289 0.8020 0.8020 0.6228 0.4323 0.4323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21947.30188251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94759752 PAW double counting = 19130.13975525 -18985.70315964 entropy T*S EENTRO = 0.05116147 eigenvalues EBANDS = -2133.68560682 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.61989420 eV energy without entropy = -382.67105566 energy(sigma->0) = -382.63694802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.6780433E-03 (-0.2563155E-05) number of electron 183.9999953 magnetization augmentation part 6.1376181 magnetization Broyden mixing: rms(total) = 0.50921E-03 rms(broyden)= 0.50789E-03 rms(prec ) = 0.62256E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6029 7.9803 4.5866 2.5421 2.5421 1.6300 1.6300 1.3582 1.3582 1.0095 1.0095 1.0287 1.0287 0.6288 0.6288 0.8294 0.8294 0.4323 0.4323 0.6244 0.7761 0.7761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21947.36534592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94680883 PAW double counting = 19130.25785097 -18985.82133460 entropy T*S EENTRO = 0.05114977 eigenvalues EBANDS = -2133.62194185 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62057224 eV energy without entropy = -382.67172202 energy(sigma->0) = -382.63762217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3314865E-03 (-0.1290358E-05) number of electron 183.9999953 magnetization augmentation part 6.1376109 magnetization Broyden mixing: rms(total) = 0.61578E-03 rms(broyden)= 0.61391E-03 rms(prec ) = 0.71033E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6402 8.1261 5.2036 2.6215 2.6215 1.6680 1.6680 1.5281 1.5281 1.1187 1.0489 1.0489 0.6288 0.6288 0.9299 0.9299 0.8581 0.8581 0.4323 0.4323 0.6248 0.7897 0.7897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21947.38949947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94630620 PAW double counting = 19130.10848623 -18985.67195725 entropy T*S EENTRO = 0.05119250 eigenvalues EBANDS = -2133.59767247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62090373 eV energy without entropy = -382.67209623 energy(sigma->0) = -382.63796790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1918943E-03 (-0.8294790E-06) number of electron 183.9999953 magnetization augmentation part 6.1375971 magnetization Broyden mixing: rms(total) = 0.43145E-03 rms(broyden)= 0.43084E-03 rms(prec ) = 0.48207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6503 8.3281 5.3822 2.6629 2.6629 1.7976 1.7976 1.5599 1.5599 1.2349 1.1092 1.1092 0.9663 0.9663 0.6288 0.6288 0.4323 0.4323 0.8222 0.8222 0.8562 0.8562 0.6247 0.7170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21947.41815833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94653352 PAW double counting = 19130.26507381 -18985.82868804 entropy T*S EENTRO = 0.05118128 eigenvalues EBANDS = -2133.56927840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62109562 eV energy without entropy = -382.67227690 energy(sigma->0) = -382.63815605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9048387E-04 (-0.3173879E-06) number of electron 183.9999953 magnetization augmentation part 6.1375873 magnetization Broyden mixing: rms(total) = 0.29508E-03 rms(broyden)= 0.29436E-03 rms(prec ) = 0.32861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6664 8.3961 5.5561 2.9038 2.5368 1.9938 1.9938 1.6087 1.6087 1.1492 1.1606 1.1606 1.0808 1.0808 0.6288 0.6288 0.4323 0.4323 0.8456 0.8456 0.9060 0.9060 0.6245 0.7572 0.7572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21947.43531797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94653139 PAW double counting = 19130.08493351 -18985.64858694 entropy T*S EENTRO = 0.05116712 eigenvalues EBANDS = -2133.55215376 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62118611 eV energy without entropy = -382.67235322 energy(sigma->0) = -382.63824181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5909824E-04 (-0.2839087E-06) number of electron 183.9999953 magnetization augmentation part 6.1375990 magnetization Broyden mixing: rms(total) = 0.36503E-03 rms(broyden)= 0.36462E-03 rms(prec ) = 0.40750E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6904 8.5528 5.7760 3.3273 2.5719 2.0612 2.0612 2.0932 1.3802 1.3802 1.1762 1.1762 0.9864 0.9864 0.6288 0.6288 0.9927 0.9927 0.8321 0.8321 0.4323 0.4323 0.8094 0.8094 0.6248 0.7156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21947.44049685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94642171 PAW double counting = 19130.04306242 -18985.60665960 entropy T*S EENTRO = 0.05115534 eigenvalues EBANDS = -2133.54696876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62124520 eV energy without entropy = -382.67240055 energy(sigma->0) = -382.63829698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2953770E-04 (-0.2202382E-06) number of electron 183.9999953 magnetization augmentation part 6.1375926 magnetization Broyden mixing: rms(total) = 0.17707E-03 rms(broyden)= 0.17553E-03 rms(prec ) = 0.18996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6751 8.6268 5.9116 3.4076 2.4819 1.9480 1.9480 1.9160 1.4859 1.4859 1.3774 1.1145 1.1145 1.0196 1.0196 0.6288 0.6288 0.9807 0.9807 0.8411 0.8411 0.4323 0.4323 0.8055 0.8055 0.6247 0.6938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21947.44891851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94651102 PAW double counting = 19130.02296070 -18985.58653498 entropy T*S EENTRO = 0.05116695 eigenvalues EBANDS = -2133.53870046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62127474 eV energy without entropy = -382.67244169 energy(sigma->0) = -382.63833039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8196945E-05 (-0.6302446E-07) number of electron 183.9999953 magnetization augmentation part 6.1375926 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15590.69053494 -Hartree energ DENC = -21947.45264832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.94655614 PAW double counting = 19130.05095506 -18985.61453583 entropy T*S EENTRO = 0.05116970 eigenvalues EBANDS = -2133.53502023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.62128294 eV energy without entropy = -382.67245263 energy(sigma->0) = -382.63833950 -------------------------------------------------------------------------------------------------------- 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 -57.5170 2 -57.3570 3 -57.9247 4 -57.6233 5 -57.4648 6 -58.0585 7 -92.9763 8 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-23.9692 2.00000 7 -23.8391 2.00000 8 -23.4354 2.00000 9 -20.5641 2.00000 10 -20.5400 2.00000 11 -20.3631 2.00000 12 -20.3221 2.00000 13 -19.5851 2.00000 14 -19.4955 2.00000 15 -17.4576 2.00000 16 -17.1756 2.00000 17 -16.9698 2.00000 18 -16.6393 2.00000 19 -16.5552 2.00000 20 -16.2108 2.00000 21 -13.8014 2.00000 22 -13.5350 2.00000 23 -13.4595 2.00000 24 -13.1612 2.00000 25 -12.7968 2.00000 26 -12.7881 2.00000 27 -12.6193 2.00000 28 -12.4583 2.00000 29 -12.3392 2.00000 30 -12.0309 2.00000 31 -11.7954 2.00000 32 -11.5092 2.00000 33 -11.4633 2.00000 34 -11.3760 2.00000 35 -11.3667 2.00000 36 -10.7226 2.00000 37 -10.6373 2.00000 38 -10.4940 2.00000 39 -10.3738 2.00000 40 -10.1606 2.00000 41 -10.1304 2.00000 42 -9.9108 2.00000 43 -9.8724 2.00000 44 -9.7915 2.00000 45 -9.7368 2.00000 46 -9.7232 2.00000 47 -9.5766 2.00000 48 -9.5593 2.00000 49 -9.4869 2.00000 50 -9.3789 2.00000 51 -9.3477 2.00000 52 -9.2329 2.00000 53 -9.1123 2.00000 54 -9.0490 2.00000 55 -9.0017 2.00000 56 -8.9224 2.00000 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-.194E+01 0.539E+01 -.432E+01 -.123E-04 -.389E-04 0.288E-04 ----------------------------------------------------------------------------------------------- 0.308E+02 -.506E+02 -.338E+02 -.334E-12 0.284E-12 -.220E-12 -.308E+02 0.506E+02 0.338E+02 -.255E-02 -.235E-02 0.405E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.72079 10.50506 5.10749 -0.004144 0.000504 -0.004810 8.28078 7.90174 4.37573 -0.000305 -0.000340 0.005812 4.37406 9.07989 3.62663 0.000057 0.000580 -0.007457 19.14207 12.83279 7.07987 0.506703 0.196831 0.054965 16.43273 11.74448 7.30060 -0.402770 -0.433996 -0.234165 17.58728 15.55228 7.07954 -0.000386 -0.014012 0.001259 8.34042 9.76661 4.48225 -0.021869 -0.012755 -0.026559 5.32119 10.67393 3.89288 -0.002168 0.010584 0.007092 11.07995 10.75422 5.61594 -0.157952 -0.025110 -0.046180 13.65759 9.40766 5.55324 0.227504 0.486479 -0.059948 11.50354 8.39798 7.49974 -0.037281 -0.133767 -0.026855 18.02375 11.56710 6.39186 -0.389323 -0.010898 0.361293 19.01920 14.54862 6.40647 0.070863 0.145451 -0.039616 18.81078 8.47631 6.30904 0.088596 -0.105928 -0.039792 16.86593 6.45141 5.25418 -0.071788 0.034162 -0.005993 16.71275 7.36909 8.18195 0.003346 0.003750 0.025649 8.71587 10.42466 3.01273 0.004140 -0.011330 -0.008471 9.53416 10.17487 5.54624 -0.104303 0.042319 0.036032 6.05578 11.19508 2.47997 -0.000610 0.000448 0.008194 4.25949 11.89495 4.29787 0.002453 0.005615 -0.001824 17.80268 11.70819 4.75164 0.009454 -0.042343 0.297415 18.49932 10.03260 6.72173 0.232493 0.089372 -0.008751 18.88704 14.32629 4.75045 0.009914 0.004117 -0.004950 20.44173 15.37625 6.64292 0.077927 0.115197 -0.028317 12.08337 9.47549 6.26099 -0.070519 -0.110127 -0.248611 10.63925 9.16497 8.77053 -0.061240 -0.009074 0.102996 14.02244 11.11833 5.43023 1.566922 -0.113510 -0.187632 17.45025 7.43899 6.58257 -0.022933 -0.015572 0.024093 17.77426 7.74643 9.47901 -0.022794 -0.015012 -0.001671 17.91311 5.19922 4.69202 0.022359 -0.012765 -0.002147 6.37337 9.93235 5.98465 -0.002761 0.002180 0.000526 6.95731 11.52152 5.47024 -0.002329 -0.003823 -0.005383 7.95144 10.82899 2.55202 -0.010148 0.003019 -0.006476 8.12597 7.44111 5.36283 -0.004731 -0.003603 0.008380 9.23208 7.51988 3.97475 -0.000230 0.002331 -0.001630 7.47741 7.55944 3.70562 -0.000095 0.004301 -0.001813 3.57854 9.20433 2.87584 0.001975 -0.001078 0.001458 3.90829 8.72560 4.55991 -0.001365 0.004712 -0.003716 5.04635 8.28374 3.27287 -0.004080 -0.005730 -0.002318 5.49986 11.65366 1.83083 -0.012513 0.008916 -0.006981 3.40836 11.64841 4.68928 -0.010590 -0.014604 0.008516 11.56686 11.14622 4.27261 -0.109788 -0.031556 -0.078274 11.05123 11.92295 6.53709 0.017133 0.054819 0.041250 14.46996 8.45220 6.39707 -0.077564 0.262523 -0.200463 13.81769 9.05526 4.12761 -0.213112 -0.488379 -0.270966 10.56837 7.41991 6.88788 -0.086497 -0.123242 0.037436 12.69939 7.72099 8.07573 -0.008923 -0.009494 0.017084 9.69152 9.49100 8.60550 -0.074155 0.021201 0.003264 11.11890 9.77012 9.42999 0.028818 0.048029 0.062571 14.97131 11.31899 5.02151 -1.024079 -0.201649 -0.150068 14.12459 11.53038 6.35115 -0.310850 0.275971 0.475646 18.96018 12.83813 8.16741 0.121245 -0.003541 -0.032488 20.14559 12.44936 6.89630 0.645976 0.171797 0.073695 18.18732 12.53774 4.39780 -0.063355 0.082584 -0.052847 16.28288 11.49685 8.35825 0.540121 0.461078 0.198508 16.05624 10.83161 6.84372 -1.033348 -0.275093 -0.290764 15.83792 12.61483 6.98041 -0.008049 -0.181416 0.164167 17.56400 16.56191 6.63835 0.017906 -0.034767 0.004410 17.64765 15.66427 8.17390 0.009518 -0.004192 -0.010659 16.62383 15.07189 6.85260 0.001506 -0.006903 -0.002311 19.12467 15.07634 4.18245 -0.009024 -0.005923 -0.017716 20.45231 16.07476 7.31355 0.009011 0.041785 0.010933 19.15476 8.38200 4.85730 0.004751 -0.018762 -0.006414 19.98551 8.07661 7.13198 0.036202 -0.036846 0.012082 15.61093 5.81408 5.74620 0.014268 -0.007715 0.002159 16.61745 7.31175 4.06309 0.006492 -0.001972 0.002615 15.60464 8.36013 8.29504 0.035054 -0.008118 0.040212 16.19206 5.98233 8.35558 0.011508 -0.008164 -0.005834 17.96188 8.71777 9.70867 0.011878 0.032382 0.018707 18.58037 7.16537 9.68374 0.091830 -0.042876 0.035727 18.65150 5.42225 4.02876 0.002582 -0.010585 -0.003203 18.19828 4.44358 5.31076 0.007465 -0.016468 -0.010077 ----------------------------------------------------------------------------------- total drift: -0.002695 -0.012633 -0.028545 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.6212829383 eV energy without entropy= -382.6724526348 energy(sigma->0) = -382.63833950 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.176 2 0.672 1.504 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.676 1.522 0.014 2.212 5 0.675 1.525 0.018 2.219 6 0.671 1.503 0.017 2.192 7 0.667 0.961 0.335 1.962 8 0.672 0.958 0.318 1.948 9 0.680 0.962 0.267 1.909 10 0.685 0.990 0.234 1.909 11 0.680 0.992 0.242 1.915 12 0.668 0.986 0.356 2.010 13 0.673 0.963 0.321 1.957 14 0.674 0.970 0.278 1.921 15 0.679 0.981 0.236 1.897 16 0.680 0.981 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.972 0.005 4.213 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.245 2.943 0.010 4.199 22 1.234 2.984 0.004 4.222 23 1.242 2.953 0.010 4.204 24 1.245 2.947 0.010 4.202 25 0.975 2.207 0.006 3.188 26 0.963 2.240 0.014 3.217 27 0.988 2.183 0.016 3.187 28 0.975 2.195 0.006 3.176 29 0.961 2.244 0.014 3.219 30 0.964 2.233 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.149 0.001 0.000 0.150 45 0.153 0.001 0.000 0.154 46 0.153 0.001 0.000 0.154 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.154 0.003 0.000 0.157 51 0.165 0.004 0.000 0.169 52 0.159 0.002 0.000 0.161 53 0.161 0.002 0.000 0.164 54 0.148 0.006 0.000 0.154 55 0.161 0.002 0.000 0.163 56 0.165 0.002 0.000 0.168 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.162 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 33.16 55.85 3.07 92.08 total amount of memory used by VASP MPI-rank0 563055. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8023. 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): 708.114 User time (sec): 629.746 System time (sec): 78.367 Elapsed time (sec): 708.298 Maximum memory used (kb): 1304672. Average memory used (kb): N/A Minor page faults: 434400 Major page faults: 0 Voluntary context switches: 11298