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 07:00:03 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 0.205 0.530 0.309- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.257 0.399 0.263- 34 1.10 36 1.10 35 1.10 7 1.86 3 0.126 0.457 0.212- 39 1.10 38 1.10 37 1.10 8 1.87 4 0.656 0.638 0.502- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.560 0.579 0.510- 56 1.10 55 1.10 57 1.10 12 1.87 6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.259 0.492 0.269- 18 1.66 17 1.66 2 1.86 1 1.88 8 0.158 0.537 0.229- 20 1.66 19 1.67 1 1.86 3 1.87 9 0.351 0.542 0.345- 42 1.47 43 1.47 18 1.65 25 1.75 10 0.439 0.475 0.343- 45 1.48 44 1.49 27 1.72 25 1.73 11 0.366 0.424 0.470- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.616 0.573 0.457- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.652 0.724 0.457- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.646 0.421 0.453- 64 1.49 63 1.51 22 1.64 28 1.73 15 0.582 0.319 0.381- 65 1.50 66 1.51 30 1.70 28 1.74 16 0.575 0.364 0.572- 67 1.49 68 1.50 28 1.74 29 1.81 17 0.271 0.521 0.169- 33 0.98 7 1.66 18 0.300 0.512 0.338- 9 1.65 7 1.66 19 0.182 0.562 0.134- 40 0.98 8 1.67 20 0.123 0.598 0.259- 41 0.97 8 1.66 21 0.610 0.583 0.348- 54 0.98 12 1.66 22 0.637 0.500 0.480- 14 1.64 12 1.65 23 0.648 0.713 0.347- 61 0.98 13 1.68 24 0.699 0.768 0.471- 62 0.96 13 1.67 25 0.386 0.479 0.387- 10 1.73 9 1.75 11 1.76 26 0.335 0.460 0.555- 48 1.01 49 1.03 11 1.73 27 0.461 0.554 0.348- 51 1.01 50 1.03 10 1.72 28 0.602 0.368 0.469- 14 1.73 16 1.74 15 1.74 29 0.614 0.385 0.661- 70 0.96 69 0.99 16 1.81 30 0.614 0.256 0.339- 71 1.01 72 1.05 15 1.70 31 0.194 0.501 0.367- 1 1.10 32 0.214 0.581 0.332- 1 1.10 33 0.247 0.545 0.138- 17 0.98 34 0.251 0.374 0.327- 2 1.10 35 0.288 0.379 0.237- 2 1.10 36 0.230 0.382 0.217- 2 1.10 37 0.100 0.465 0.161- 3 1.10 38 0.110 0.440 0.274- 3 1.10 39 0.149 0.417 0.188- 3 1.10 40 0.163 0.587 0.092- 19 0.98 41 0.095 0.585 0.284- 20 0.97 42 0.367 0.562 0.257- 9 1.47 43 0.350 0.600 0.406- 9 1.47 44 0.463 0.423 0.395- 10 1.49 45 0.441 0.457 0.247- 10 1.48 46 0.335 0.375 0.428- 11 1.49 47 0.405 0.389 0.508- 11 1.49 48 0.304 0.477 0.542- 26 1.01 49 0.350 0.493 0.597- 26 1.03 50 0.486 0.570 0.305- 27 1.03 51 0.466 0.579 0.406- 27 1.01 52 0.652 0.639 0.575- 4 1.10 53 0.690 0.621 0.489- 4 1.10 54 0.625 0.623 0.324- 21 0.98 55 0.558 0.572 0.582- 5 1.10 56 0.539 0.541 0.477- 5 1.10 57 0.544 0.628 0.495- 5 1.10 58 0.604 0.825 0.473- 6 1.10 59 0.607 0.781 0.576- 6 1.10 60 0.573 0.751 0.488- 6 1.10 61 0.657 0.750 0.308- 23 0.98 62 0.700 0.801 0.517- 24 0.96 63 0.657 0.416 0.354- 14 1.51 64 0.686 0.401 0.508- 14 1.49 65 0.540 0.290 0.414- 15 1.50 66 0.573 0.363 0.301- 15 1.51 67 0.538 0.412 0.585- 16 1.49 68 0.560 0.293 0.588- 16 1.50 69 0.616 0.432 0.677- 29 0.99 70 0.638 0.356 0.677- 29 0.96 71 0.639 0.267 0.297- 30 1.01 72 0.624 0.217 0.381- 30 1.05 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) 0.205193980 0.529775340 0.308977700 0.256824790 0.398594520 0.262792210 0.126481920 0.457305450 0.211601170 0.655520970 0.637844760 0.501872030 0.559503770 0.579351460 0.509527490 0.604922410 0.775315640 0.503326130 0.258877360 0.491663840 0.269262290 0.158154980 0.536957230 0.228914340 0.351138820 0.541943700 0.345381510 0.439377740 0.474765050 0.342550450 0.366072120 0.424399600 0.469700650 0.615867370 0.573483450 0.457076060 0.652251580 0.724335280 0.457480080 0.646454910 0.421288300 0.452809220 0.582320230 0.319461900 0.380696700 0.575285770 0.363738170 0.571677560 0.270924130 0.520906790 0.168792450 0.300088030 0.511674790 0.337663300 0.181874050 0.561570720 0.133728080 0.123426600 0.597726070 0.259328230 0.610490430 0.582649380 0.347542970 0.637142400 0.499539440 0.479540370 0.648296990 0.712845660 0.346879700 0.699469080 0.767657560 0.471071110 0.386047650 0.479347050 0.386859140 0.335233650 0.459963960 0.554599740 0.461396700 0.554227140 0.348297190 0.601555860 0.368314970 0.468578770 0.613602720 0.384775040 0.660744840 0.614063430 0.256184420 0.339041430 0.193774860 0.500963230 0.367200930 0.213859570 0.580547510 0.331992930 0.247050610 0.544884700 0.137997820 0.251412180 0.373701480 0.327088930 0.288357730 0.378534810 0.236550900 0.230116280 0.382378220 0.217499540 0.100368660 0.464730920 0.160756320 0.110478420 0.440089010 0.273665590 0.148855220 0.417290440 0.188084780 0.163152090 0.586643730 0.092162710 0.094704530 0.584709550 0.283993130 0.367475320 0.562151230 0.257048540 0.349598270 0.599766480 0.405831670 0.463305940 0.422893740 0.394852970 0.441472650 0.457070650 0.247129230 0.334941540 0.375388790 0.427986790 0.405484790 0.389183950 0.507503250 0.304062370 0.476674830 0.541504420 0.350351120 0.492938120 0.597395170 0.485554960 0.569816630 0.304598750 0.465946580 0.578609390 0.406260750 0.651798180 0.638815650 0.574885600 0.689982980 0.621187190 0.488740220 0.624745710 0.623146310 0.323523580 0.557852630 0.571568300 0.582138960 0.539185070 0.540559890 0.477255640 0.543950800 0.628049240 0.494646830 0.604171460 0.825415150 0.472626110 0.606806920 0.781233930 0.576410940 0.572747910 0.751422980 0.488339120 0.656762150 0.750061150 0.308418590 0.700297930 0.800804330 0.517105030 0.657388680 0.416018480 0.354485830 0.685820080 0.401052210 0.507605630 0.539544630 0.290077400 0.413808190 0.573184880 0.363424960 0.301270870 0.537896720 0.411897990 0.584916370 0.560102070 0.293276570 0.588347640 0.616436810 0.432313040 0.677064680 0.637750130 0.355987230 0.677267930 0.639241300 0.267342620 0.296601890 0.623826760 0.217073970 0.380930600 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) 0.20519398 0.52977534 0.30897770 0.25682479 0.39859452 0.26279221 0.12648192 0.45730545 0.21160117 0.65552097 0.63784476 0.50187203 0.55950377 0.57935146 0.50952749 0.60492241 0.77531564 0.50332613 0.25887736 0.49166384 0.26926229 0.15815498 0.53695723 0.22891434 0.35113882 0.54194370 0.34538151 0.43937774 0.47476505 0.34255045 0.36607212 0.42439960 0.46970065 0.61586737 0.57348345 0.45707606 0.65225158 0.72433528 0.45748008 0.64645491 0.42128830 0.45280922 0.58232023 0.31946190 0.38069670 0.57528577 0.36373817 0.57167756 0.27092413 0.52090679 0.16879245 0.30008803 0.51167479 0.33766330 0.18187405 0.56157072 0.13372808 0.12342660 0.59772607 0.25932823 0.61049043 0.58264938 0.34754297 0.63714240 0.49953944 0.47954037 0.64829699 0.71284566 0.34687970 0.69946908 0.76765756 0.47107111 0.38604765 0.47934705 0.38685914 0.33523365 0.45996396 0.55459974 0.46139670 0.55422714 0.34829719 0.60155586 0.36831497 0.46857877 0.61360272 0.38477504 0.66074484 0.61406343 0.25618442 0.33904143 0.19377486 0.50096323 0.36720093 0.21385957 0.58054751 0.33199293 0.24705061 0.54488470 0.13799782 0.25141218 0.37370148 0.32708893 0.28835773 0.37853481 0.23655090 0.23011628 0.38237822 0.21749954 0.10036866 0.46473092 0.16075632 0.11047842 0.44008901 0.27366559 0.14885522 0.41729044 0.18808478 0.16315209 0.58664373 0.09216271 0.09470453 0.58470955 0.28399313 0.36747532 0.56215123 0.25704854 0.34959827 0.59976648 0.40583167 0.46330594 0.42289374 0.39485297 0.44147265 0.45707065 0.24712923 0.33494154 0.37538879 0.42798679 0.40548479 0.38918395 0.50750325 0.30406237 0.47667483 0.54150442 0.35035112 0.49293812 0.59739517 0.48555496 0.56981663 0.30459875 0.46594658 0.57860939 0.40626075 0.65179818 0.63881565 0.57488560 0.68998298 0.62118719 0.48874022 0.62474571 0.62314631 0.32352358 0.55785263 0.57156830 0.58213896 0.53918507 0.54055989 0.47725564 0.54395080 0.62804924 0.49464683 0.60417146 0.82541515 0.47262611 0.60680692 0.78123393 0.57641094 0.57274791 0.75142298 0.48833912 0.65676215 0.75006115 0.30841859 0.70029793 0.80080433 0.51710503 0.65738868 0.41601848 0.35448583 0.68582008 0.40105221 0.50760563 0.53954463 0.29007740 0.41380819 0.57318488 0.36342496 0.30127087 0.53789672 0.41189799 0.58491637 0.56010207 0.29327657 0.58834764 0.61643681 0.43231304 0.67706468 0.63775013 0.35598723 0.67726793 0.63924130 0.26734262 0.29660189 0.62382676 0.21707397 0.38093060 position of ions in cartesian coordinates (Angst): 6.15581940 10.59550680 4.63466550 7.70474370 7.97189040 3.94188315 3.79445760 9.14610900 3.17401755 19.66562910 12.75689520 7.52808045 16.78511310 11.58702920 7.64291235 18.14767230 15.50631280 7.54989195 7.76632080 9.83327680 4.03893435 4.74464940 10.73914460 3.43371510 10.53416460 10.83887400 5.18072265 13.18133220 9.49530100 5.13825675 10.98216360 8.48799200 7.04550975 18.47602110 11.46966900 6.85614090 19.56754740 14.48670560 6.86220120 19.39364730 8.42576600 6.79213830 17.46960690 6.38923800 5.71045050 17.25857310 7.27476340 8.57516340 8.12772390 10.41813580 2.53188675 9.00264090 10.23349580 5.06494950 5.45622150 11.23141440 2.00592120 3.70279800 11.95452140 3.88992345 18.31471290 11.65298760 5.21314455 19.11427200 9.99078880 7.19310555 19.44890970 14.25691320 5.20319550 20.98407240 15.35315120 7.06606665 11.58142950 9.58694100 5.80288710 10.05700950 9.19927920 8.31899610 13.84190100 11.08454280 5.22445785 18.04667580 7.36629940 7.02868155 18.40808160 7.69550080 9.91117260 18.42190290 5.12368840 5.08562145 5.81324580 10.01926460 5.50801395 6.41578710 11.61095020 4.97989395 7.41151830 10.89769400 2.06996730 7.54236540 7.47402960 4.90633395 8.65073190 7.57069620 3.54826350 6.90348840 7.64756440 3.26249310 3.01105980 9.29461840 2.41134480 3.31435260 8.80178020 4.10498385 4.46565660 8.34580880 2.82127170 4.89456270 11.73287460 1.38244065 2.84113590 11.69419100 4.25989695 11.02425960 11.24302460 3.85572810 10.48794810 11.99532960 6.08747505 13.89917820 8.45787480 5.92279455 13.24417950 9.14141300 3.70693845 10.04824620 7.50777580 6.41980185 12.16454370 7.78367900 7.61254875 9.12187110 9.53349660 8.12256630 10.51053360 9.85876240 8.96092755 14.56664880 11.39633260 4.56898125 13.97839740 11.57218780 6.09391125 19.55394540 12.77631300 8.62328400 20.69948940 12.42374380 7.33110330 18.74237130 12.46292620 4.85285370 16.73557890 11.43136600 8.73208440 16.17555210 10.81119780 7.15883460 16.31852400 12.56098480 7.41970245 18.12514380 16.50830300 7.08939165 18.20420760 15.62467860 8.64616410 17.18243730 15.02845960 7.32508680 19.70286450 15.00122300 4.62627885 21.00893790 16.01608660 7.75657545 19.72166040 8.32036960 5.31728745 20.57460240 8.02104420 7.61408445 16.18633890 5.80154800 6.20712285 17.19554640 7.26849920 4.51906305 16.13690160 8.23795980 8.77374555 16.80306210 5.86553140 8.82521460 18.49310430 8.64626080 10.15597020 19.13250390 7.11974460 10.15901895 19.17723900 5.34685240 4.44902835 18.71480280 4.34147940 5.71395900 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2384 Maximum index for augmentation-charges 1425 (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) : 0.1450007E+04 (-0.4420295E+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 = 13972.32723588 -Hartree energ DENC = -19487.83750981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85251918 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01981045 eigenvalues EBANDS = -1104.20514116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.00686673 eV energy without entropy = 1449.98705628 energy(sigma->0) = 1450.00026325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1225108E+04 (-0.1147095E+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 = 13972.32723588 -Hartree energ DENC = -19487.83750981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85251918 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05756052 eigenvalues EBANDS = -2329.35052675 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.89923121 eV energy without entropy = 224.84167069 energy(sigma->0) = 224.88004437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5883422E+03 (-0.5851872E+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 = 13972.32723588 -Hartree energ DENC = -19487.83750981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85251918 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03282077 eigenvalues EBANDS = -2917.66794050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.44292229 eV energy without entropy = -363.47574306 energy(sigma->0) = -363.45386255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7005066E+02 (-0.6983152E+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 = 13972.32723588 -Hartree energ DENC = -19487.83750981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85251918 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04179796 eigenvalues EBANDS = -2987.72758269 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.49358729 eV energy without entropy = -433.53538525 energy(sigma->0) = -433.50751994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1557095E+01 (-0.1554383E+01) number of electron 184.0000136 magnetization augmentation part 8.3087841 magnetization Broyden mixing: rms(total) = 0.42769E+01 rms(broyden)= 0.42745E+01 rms(prec ) = 0.44377E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -19487.83750981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.85251918 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04233283 eigenvalues EBANDS = -2989.28521267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05068240 eV energy without entropy = -435.09301523 energy(sigma->0) = -435.06479334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4629613E+02 (-0.1498944E+02) number of electron 184.0000121 magnetization augmentation part 6.4020474 magnetization Broyden mixing: rms(total) = 0.20925E+01 rms(broyden)= 0.20917E+01 rms(prec ) = 0.21307E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 1.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -19918.10209128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.26662537 PAW double counting = 10135.06683632 -9989.59863497 entropy T*S EENTRO = 0.03532605 eigenvalues EBANDS = -2532.99155640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.75455343 eV energy without entropy = -388.78987948 energy(sigma->0) = -388.76632878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3493682E+01 (-0.1319224E+01) number of electron 184.0000122 magnetization augmentation part 6.1134321 magnetization Broyden mixing: rms(total) = 0.10438E+01 rms(broyden)= 0.10436E+01 rms(prec ) = 0.10690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2798 1.2798 1.2798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20060.32880707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.47577016 PAW double counting = 15045.99305651 -14901.25044446 entropy T*S EENTRO = 0.03245522 eigenvalues EBANDS = -2394.75184334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.26087150 eV energy without entropy = -385.29332672 energy(sigma->0) = -385.27168991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1455790E+01 (-0.2338292E+00) number of electron 184.0000122 magnetization augmentation part 6.2018285 magnetization Broyden mixing: rms(total) = 0.44155E+00 rms(broyden)= 0.44149E+00 rms(prec ) = 0.46047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.2453 1.0669 1.0669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20132.83563723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.46638940 PAW double counting = 17245.54186267 -17101.01902411 entropy T*S EENTRO = 0.02709988 eigenvalues EBANDS = -2324.55471384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.80508176 eV energy without entropy = -383.83218163 energy(sigma->0) = -383.81411505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5664531E+00 (-0.1007904E+00) number of electron 184.0000122 magnetization augmentation part 6.1789737 magnetization Broyden mixing: rms(total) = 0.12306E+00 rms(broyden)= 0.12289E+00 rms(prec ) = 0.14311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 2.2887 1.0698 0.9750 0.9750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20214.62476875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58272320 PAW double counting = 18920.55760354 -18776.33582678 entropy T*S EENTRO = 0.03014491 eigenvalues EBANDS = -2246.01744628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23862870 eV energy without entropy = -383.26877360 energy(sigma->0) = -383.24867700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.6803393E-01 (-0.3915340E-01) number of electron 184.0000122 magnetization augmentation part 6.1689803 magnetization Broyden mixing: rms(total) = 0.10953E+00 rms(broyden)= 0.10931E+00 rms(prec ) = 0.12580E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 2.3166 1.1046 1.0062 0.7445 0.7445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20234.60366959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.16115397 PAW double counting = 19016.71541797 -18872.46988092 entropy T*S EENTRO = 0.03980168 eigenvalues EBANDS = -2226.58235935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17059477 eV energy without entropy = -383.21039645 energy(sigma->0) = -383.18386199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1843160E-01 (-0.3252595E-01) number of electron 184.0000122 magnetization augmentation part 6.1631677 magnetization Broyden mixing: rms(total) = 0.99515E-01 rms(broyden)= 0.99205E-01 rms(prec ) = 0.11638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1149 2.2444 1.3788 1.0156 1.0156 0.5176 0.5176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20242.36628217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34446874 PAW double counting = 19048.12603042 -18903.85880639 entropy T*S EENTRO = 0.03857400 eigenvalues EBANDS = -2219.00508925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15216317 eV energy without entropy = -383.19073717 energy(sigma->0) = -383.16502117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1791886E-01 (-0.2475592E-01) number of electron 184.0000122 magnetization augmentation part 6.1662187 magnetization Broyden mixing: rms(total) = 0.70205E-01 rms(broyden)= 0.69894E-01 rms(prec ) = 0.84965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 2.2057 2.2057 1.1089 1.1089 0.8348 0.4475 0.4475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20252.35433771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48413632 PAW double counting = 19020.61386908 -18876.30401217 entropy T*S EENTRO = 0.03971317 eigenvalues EBANDS = -2209.18255447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13424431 eV energy without entropy = -383.17395748 energy(sigma->0) = -383.14748203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.3006973E-01 (-0.2636283E-02) number of electron 184.0000122 magnetization augmentation part 6.1635818 magnetization Broyden mixing: rms(total) = 0.31778E-01 rms(broyden)= 0.31763E-01 rms(prec ) = 0.44575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2291 2.5345 2.5345 1.0986 1.0986 0.8346 0.8346 0.4486 0.4486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20274.43657896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86135970 PAW double counting = 19007.51744222 -18863.14001223 entropy T*S EENTRO = 0.03698128 eigenvalues EBANDS = -2187.51230807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10417458 eV energy without entropy = -383.14115585 energy(sigma->0) = -383.11650167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5298190E-02 (-0.2086047E-02) number of electron 184.0000122 magnetization augmentation part 6.1597687 magnetization Broyden mixing: rms(total) = 0.32276E-01 rms(broyden)= 0.32137E-01 rms(prec ) = 0.40954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2507 2.8200 2.6486 1.0709 1.0709 0.9158 0.9158 0.9385 0.4378 0.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20289.57326253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11361582 PAW double counting = 19002.89475670 -18858.49266148 entropy T*S EENTRO = 0.03717967 eigenvalues EBANDS = -2172.64744604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09887639 eV energy without entropy = -383.13605606 energy(sigma->0) = -383.11126961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6189248E-02 (-0.2230725E-02) number of electron 184.0000122 magnetization augmentation part 6.1583175 magnetization Broyden mixing: rms(total) = 0.41815E-01 rms(broyden)= 0.41650E-01 rms(prec ) = 0.47985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 3.0158 2.6350 1.2391 1.2391 0.9772 0.9772 0.8391 0.8391 0.4276 0.4276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20301.19346011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24866064 PAW double counting = 18978.06321358 -18833.64738029 entropy T*S EENTRO = 0.03928063 eigenvalues EBANDS = -2161.18432156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10506564 eV energy without entropy = -383.14434626 energy(sigma->0) = -383.11815918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.8235572E-02 (-0.5614342E-03) number of electron 184.0000122 magnetization augmentation part 6.1575113 magnetization Broyden mixing: rms(total) = 0.28632E-01 rms(broyden)= 0.28499E-01 rms(prec ) = 0.33023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 3.5120 2.5061 1.2896 1.2896 0.9601 0.9420 0.9420 0.7644 0.7644 0.4273 0.4273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20308.50648840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30098043 PAW double counting = 18957.33909838 -18812.91752124 entropy T*S EENTRO = 0.03751176 eigenvalues EBANDS = -2153.93582360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11330121 eV energy without entropy = -383.15081297 energy(sigma->0) = -383.12580513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5241695E-02 (-0.1873850E-02) number of electron 184.0000122 magnetization augmentation part 6.1569730 magnetization Broyden mixing: rms(total) = 0.33510E-01 rms(broyden)= 0.33371E-01 rms(prec ) = 0.37896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2753 3.8970 2.4452 1.7874 1.1019 1.1019 1.0257 1.0257 0.6952 0.6952 0.6697 0.4294 0.4294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20313.72621333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34824809 PAW double counting = 18952.81848754 -18808.39267778 entropy T*S EENTRO = 0.03747649 eigenvalues EBANDS = -2148.77280538 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11854290 eV energy without entropy = -383.15601939 energy(sigma->0) = -383.13103507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7101262E-02 (-0.1270774E-02) number of electron 184.0000122 magnetization augmentation part 6.1576476 magnetization Broyden mixing: rms(total) = 0.15855E-01 rms(broyden)= 0.15671E-01 rms(prec ) = 0.18026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 4.7230 2.3951 2.3951 1.0729 1.0729 1.0720 1.0720 0.9552 0.8286 0.6031 0.6031 0.4292 0.4292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20318.98857172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38552647 PAW double counting = 18949.79525716 -18805.36914182 entropy T*S EENTRO = 0.03782367 eigenvalues EBANDS = -2143.55547939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12564417 eV energy without entropy = -383.16346783 energy(sigma->0) = -383.13825205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8261956E-02 (-0.1360189E-03) number of electron 184.0000122 magnetization augmentation part 6.1570726 magnetization Broyden mixing: rms(total) = 0.40656E-02 rms(broyden)= 0.40222E-02 rms(prec ) = 0.56325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4510 5.7335 2.7316 2.4510 1.3531 1.0486 1.0486 1.1107 1.1107 0.8283 0.8283 0.6054 0.6054 0.4293 0.4293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20323.46700913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40301058 PAW double counting = 18945.79350011 -18801.36643889 entropy T*S EENTRO = 0.03725961 eigenvalues EBANDS = -2139.10316988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13390612 eV energy without entropy = -383.17116573 energy(sigma->0) = -383.14632599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8228897E-02 (-0.7714157E-04) number of electron 184.0000122 magnetization augmentation part 6.1574957 magnetization Broyden mixing: rms(total) = 0.11622E-01 rms(broyden)= 0.11601E-01 rms(prec ) = 0.13012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 6.3225 2.9172 2.4656 1.4801 1.1465 1.1465 1.0420 1.0420 0.8973 0.8973 0.7320 0.6110 0.6110 0.4291 0.4291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20325.79933834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39969177 PAW double counting = 18948.49699862 -18804.06883396 entropy T*S EENTRO = 0.03755211 eigenvalues EBANDS = -2136.77714668 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14213502 eV energy without entropy = -383.17968713 energy(sigma->0) = -383.15465239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4291019E-02 (-0.2725163E-04) number of electron 184.0000122 magnetization augmentation part 6.1571486 magnetization Broyden mixing: rms(total) = 0.36616E-02 rms(broyden)= 0.35902E-02 rms(prec ) = 0.42122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 7.0781 3.5438 2.4227 2.0812 1.0693 1.0693 1.1674 1.1674 0.9790 0.9790 0.7969 0.7969 0.6143 0.6143 0.4291 0.4291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20326.53360693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39489146 PAW double counting = 18952.93397613 -18808.50556451 entropy T*S EENTRO = 0.03722246 eigenvalues EBANDS = -2136.04228611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14642604 eV energy without entropy = -383.18364849 energy(sigma->0) = -383.15883352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5484933E-02 (-0.4087285E-04) number of electron 184.0000122 magnetization augmentation part 6.1570009 magnetization Broyden mixing: rms(total) = 0.20568E-02 rms(broyden)= 0.20488E-02 rms(prec ) = 0.23832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 7.3724 3.7123 2.3890 2.3890 1.1972 1.1972 1.0702 1.0702 0.9955 0.9955 0.4291 0.4291 0.6141 0.6141 0.9372 0.7485 0.7485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20327.16299828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38555143 PAW double counting = 18959.41595789 -18814.98732516 entropy T*S EENTRO = 0.03724478 eigenvalues EBANDS = -2135.40928310 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15191097 eV energy without entropy = -383.18915575 energy(sigma->0) = -383.16432590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1289947E-02 (-0.5626261E-05) number of electron 184.0000122 magnetization augmentation part 6.1569742 magnetization Broyden mixing: rms(total) = 0.17542E-02 rms(broyden)= 0.17517E-02 rms(prec ) = 0.20049E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5944 7.5899 3.8465 2.4562 2.4562 1.1041 1.1041 1.2271 1.2271 1.0972 1.0972 1.0877 0.7944 0.7944 0.6134 0.6134 0.7319 0.4291 0.4291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20327.28726628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38341639 PAW double counting = 18959.31087149 -18814.88172989 entropy T*S EENTRO = 0.03726138 eigenvalues EBANDS = -2135.28469549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15320092 eV energy without entropy = -383.19046229 energy(sigma->0) = -383.16562138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1147980E-02 (-0.3980749E-05) number of electron 184.0000122 magnetization augmentation part 6.1570021 magnetization Broyden mixing: rms(total) = 0.87635E-03 rms(broyden)= 0.86881E-03 rms(prec ) = 0.10428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6890 7.9726 4.7560 2.6664 2.6664 1.9695 1.2290 1.2290 1.0680 1.0680 1.0332 1.0332 0.4291 0.4291 0.6132 0.6132 0.8405 0.8405 0.8529 0.7808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20327.37282669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38133263 PAW double counting = 18957.85115604 -18813.42197577 entropy T*S EENTRO = 0.03729624 eigenvalues EBANDS = -2135.19827281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15434890 eV energy without entropy = -383.19164514 energy(sigma->0) = -383.16678098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.8356873E-03 (-0.4059646E-05) number of electron 184.0000122 magnetization augmentation part 6.1569492 magnetization Broyden mixing: rms(total) = 0.76311E-03 rms(broyden)= 0.76249E-03 rms(prec ) = 0.85957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7027 8.2864 5.0109 2.8320 2.6335 2.0281 1.0941 1.0941 1.1845 1.1845 0.4291 0.4291 0.6134 0.6134 1.1072 1.1072 0.9961 0.9961 0.8397 0.8397 0.7349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20327.47154228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38123026 PAW double counting = 18957.43924430 -18813.01038916 entropy T*S EENTRO = 0.03729236 eigenvalues EBANDS = -2135.09996154 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15518459 eV energy without entropy = -383.19247695 energy(sigma->0) = -383.16761537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1840604E-03 (-0.5092938E-06) number of electron 184.0000122 magnetization augmentation part 6.1569487 magnetization Broyden mixing: rms(total) = 0.35967E-03 rms(broyden)= 0.35824E-03 rms(prec ) = 0.42261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7314 8.4431 5.4750 2.9280 2.5791 1.9797 1.4612 1.4612 1.0761 1.0761 1.1970 1.1970 1.0379 1.0379 0.4291 0.4291 0.6134 0.6134 0.9476 0.8197 0.8197 0.7375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20327.49323847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38096822 PAW double counting = 18957.26585810 -18812.83699919 entropy T*S EENTRO = 0.03727828 eigenvalues EBANDS = -2135.07817707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15536865 eV energy without entropy = -383.19264693 energy(sigma->0) = -383.16779474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1254277E-03 (-0.4693156E-06) number of electron 184.0000122 magnetization augmentation part 6.1569542 magnetization Broyden mixing: rms(total) = 0.42674E-03 rms(broyden)= 0.42428E-03 rms(prec ) = 0.47328E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7076 8.4784 5.5161 2.9865 2.6051 2.1059 1.4541 1.4541 1.0988 1.0988 1.2011 1.2011 1.0482 1.0482 0.4291 0.4291 0.6134 0.6134 0.9995 0.8190 0.8190 0.7612 0.7873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20327.50008666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38064289 PAW double counting = 18957.28225814 -18812.85338717 entropy T*S EENTRO = 0.03726861 eigenvalues EBANDS = -2135.07113137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15549407 eV energy without entropy = -383.19276269 energy(sigma->0) = -383.16791694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4563335E-04 (-0.1311177E-06) number of electron 184.0000122 magnetization augmentation part 6.1569594 magnetization Broyden mixing: rms(total) = 0.33112E-03 rms(broyden)= 0.33105E-03 rms(prec ) = 0.36834E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7480 8.5232 5.7006 3.0538 2.5922 1.9677 1.9677 1.7398 1.7398 1.0890 1.0890 0.4291 0.4291 0.6134 0.6134 1.1694 1.1694 1.0408 1.0408 0.8334 0.8334 0.9150 0.9150 0.7381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20327.50807162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38069163 PAW double counting = 18957.13754105 -18812.70865824 entropy T*S EENTRO = 0.03727104 eigenvalues EBANDS = -2135.06325504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15553971 eV energy without entropy = -383.19281075 energy(sigma->0) = -383.16796339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6408388E-04 (-0.3015020E-06) number of electron 184.0000122 magnetization augmentation part 6.1569471 magnetization Broyden mixing: rms(total) = 0.20412E-03 rms(broyden)= 0.20366E-03 rms(prec ) = 0.21911E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7653 8.5950 6.1797 3.6863 2.6229 2.2527 2.2527 1.4140 1.4140 1.1128 1.1128 1.2344 1.2344 0.4291 0.4291 0.6134 0.6134 1.0396 1.0396 0.9649 0.8708 0.8708 0.8230 0.8230 0.7376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20327.52294723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38079114 PAW double counting = 18957.10746552 -18812.67859666 entropy T*S EENTRO = 0.03727509 eigenvalues EBANDS = -2135.04853313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15560379 eV energy without entropy = -383.19287888 energy(sigma->0) = -383.16802882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1785177E-04 (-0.1010695E-06) number of electron 184.0000122 magnetization augmentation part 6.1569486 magnetization Broyden mixing: rms(total) = 0.17964E-03 rms(broyden)= 0.17885E-03 rms(prec ) = 0.19579E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7595 8.6980 6.3493 3.9368 2.5873 2.5873 1.9204 1.4107 1.4107 1.0849 1.0849 1.2178 1.2178 1.1532 1.1532 0.4291 0.4291 0.6134 0.6134 0.9858 0.9858 0.9926 0.8165 0.8165 0.7274 0.7648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20327.52917265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38081522 PAW double counting = 18957.11241355 -18812.68353287 entropy T*S EENTRO = 0.03727958 eigenvalues EBANDS = -2135.04236596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15562164 eV energy without entropy = -383.19290122 energy(sigma->0) = -383.16804817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6540364E-05 (-0.7610027E-07) number of electron 184.0000122 magnetization augmentation part 6.1569486 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 13972.32723588 -Hartree energ DENC = -20327.53272823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38085482 PAW double counting = 18957.14984770 -18812.72096500 entropy T*S EENTRO = 0.03728053 eigenvalues EBANDS = -2135.03885947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15562818 eV energy without entropy = -383.19290871 energy(sigma->0) = -383.16805503 -------------------------------------------------------------------------------------------------------- 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 -57.5482 2 -57.3018 3 -57.9509 4 -57.6761 5 -57.6357 6 -58.0394 7 -93.0065 8 -93.4713 9 -92.9640 10 -92.6996 11 -92.6919 12 -93.2530 13 -93.6045 14 -93.2685 15 -92.8824 16 -93.1105 17 -79.2895 18 -79.6387 19 -80.3848 20 -80.2367 21 -79.5405 22 -79.9473 23 -80.4878 24 -80.2764 25 -71.8818 26 -72.1015 27 -72.1978 28 -72.2150 29 -72.1432 30 -72.5100 31 -41.7038 32 -41.6123 33 -43.3970 34 -41.1181 35 -41.0668 36 -41.1808 37 -41.7379 38 -41.7641 39 -41.6905 40 -44.6344 41 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0.728E-04 -.924E-04 0.382E+02 -.222E+01 -.285E+02 -.405E+02 0.420E+01 0.288E+02 0.235E+01 -.198E+01 -.469E+00 -.491E-03 0.170E-03 -.230E-03 0.172E+02 0.564E+02 -.258E+02 -.182E+02 -.591E+02 0.262E+02 0.941E+00 0.284E+01 -.568E+00 -.294E-03 -.262E-03 -.195E-03 -.202E+02 -.607E+02 -.569E+02 0.211E+02 0.696E+02 0.594E+02 -.566E+00 -.769E+01 -.199E+01 0.753E-04 0.114E-02 0.264E-03 -.754E+02 0.614E+02 -.497E+02 0.843E+02 -.683E+02 0.528E+02 -.651E+01 0.532E+01 -.230E+01 0.868E-03 -.660E-03 0.256E-03 -.710E+02 0.112E+02 0.637E+02 0.766E+02 -.958E+01 -.686E+02 -.538E+01 -.157E+01 0.469E+01 -.133E-04 0.135E-04 -.376E-04 -.333E+02 0.818E+02 -.311E+02 0.348E+02 -.860E+02 0.343E+02 -.177E+01 0.498E+01 -.390E+01 -.307E-04 -.117E-04 -.574E-04 ----------------------------------------------------------------------------------------------- 0.388E+02 -.638E+02 -.400E+02 -.533E-12 -.114E-12 -.121E-12 -.388E+02 0.638E+02 0.400E+02 -.208E-02 0.476E-02 -.107E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.15582 10.59551 4.63467 0.176221 -0.113440 0.021958 7.70474 7.97189 3.94188 -0.019291 -0.170869 0.035205 3.79446 9.14611 3.17402 -0.001482 0.038288 0.005700 19.66563 12.75690 7.52808 0.099679 0.078625 0.047499 16.78511 11.58703 7.64291 -0.058943 -0.001367 -0.087738 18.14767 15.50631 7.54989 -0.029764 -0.044382 -0.076290 7.76632 9.83328 4.03893 0.239612 -0.131542 -0.298725 4.74465 10.73914 3.43372 0.096029 -0.101811 0.103078 10.53416 10.83887 5.18072 -0.118704 -0.463816 -0.041375 13.18133 9.49530 5.13826 0.035021 0.259598 0.293273 10.98216 8.48799 7.04551 -0.242099 -0.025656 -0.194320 18.47602 11.46967 6.85614 0.031015 0.252902 -0.114439 19.56755 14.48671 6.86220 0.067905 0.252833 -0.067194 19.39365 8.42577 6.79214 0.484627 0.024136 -0.369517 17.46961 6.38924 5.71045 -0.965562 0.512976 -0.555838 17.25857 7.27476 8.57516 1.205207 0.103037 1.924063 8.12772 10.41814 2.53189 0.109844 0.086451 0.031487 9.00264 10.23350 5.06495 -0.199561 0.105616 0.038503 5.45622 11.23141 2.00592 -0.201761 0.339851 -0.336443 3.70280 11.95452 3.88992 -0.279059 0.015216 0.041817 18.31471 11.65299 5.21314 0.075328 0.040512 0.095298 19.11427 9.99079 7.19311 -0.157121 -0.069249 0.044989 19.44891 14.25691 5.20320 0.014184 0.190993 -0.064635 20.98407 15.35315 7.06607 -0.076678 -0.540348 -0.433821 11.58143 9.58694 5.80289 -0.143362 -0.169762 0.162758 10.05701 9.19928 8.31900 0.498960 0.256019 0.302920 13.84190 11.08454 5.22446 0.474569 0.208736 -0.689299 18.04668 7.36630 7.02868 -0.051713 0.081980 0.122505 18.40808 7.69550 9.91117 -3.813392 0.055760 -2.498692 18.42190 5.12369 5.08562 0.606237 -1.258351 0.748895 5.81325 10.01926 5.50801 -0.039517 0.058995 0.148759 6.41579 11.61095 4.97989 -0.112447 0.026020 0.059137 7.41152 10.89769 2.06997 -0.058258 -0.071950 0.080493 7.54237 7.47403 4.90633 -0.060273 0.062167 0.150773 8.65073 7.57070 3.54826 0.029401 0.091289 -0.077436 6.90349 7.64756 3.26249 -0.033965 -0.019228 -0.063132 3.01106 9.29462 2.41134 0.031262 -0.068493 0.060537 3.31435 8.80178 4.10498 0.006701 -0.015965 -0.064278 4.46566 8.34581 2.82127 -0.068035 0.042134 0.024874 4.89456 11.73287 1.38244 0.204762 -0.181923 0.198403 2.84114 11.69419 4.25990 0.170484 0.065714 -0.089038 11.02426 11.24302 3.85573 0.131062 0.121298 -0.321990 10.48795 11.99533 6.08748 -0.051952 0.286437 0.259899 13.89918 8.45787 5.92279 0.094570 -0.171675 0.085412 13.24418 9.14141 3.70694 -0.040651 -0.080338 -0.304324 10.04825 7.50778 6.41980 0.014263 -0.045384 -0.008512 12.16454 7.78368 7.61255 0.020857 0.069662 0.063163 9.12187 9.53350 8.12257 -0.269490 -0.000102 -0.137712 10.51053 9.85876 8.96093 -0.072033 -0.224545 -0.152343 14.56665 11.39633 4.56898 -0.252013 -0.219573 0.050380 13.97840 11.57219 6.09391 -0.069344 0.118566 0.559292 19.55395 12.77631 8.62328 0.016209 0.037701 0.099399 20.69949 12.42374 7.33110 -0.005439 -0.087593 -0.025010 18.74237 12.46293 4.85285 -0.106315 -0.127608 0.126357 16.73558 11.43137 8.73208 0.154379 -0.035118 -0.083657 16.17555 10.81120 7.15883 -0.191529 -0.046587 0.035726 16.31852 12.56098 7.41970 0.035448 -0.041615 -0.007705 18.12514 16.50830 7.08939 0.025082 -0.034848 0.071469 18.20421 15.62468 8.64616 0.047226 0.003949 -0.108973 17.18244 15.02846 7.32509 -0.023614 -0.022422 0.009511 19.70286 15.00122 4.62628 -0.061614 -0.173461 0.164143 21.00894 16.01609 7.75658 0.007560 0.416982 0.440182 19.72166 8.32037 5.31729 -0.018191 0.009618 0.291690 20.57460 8.02104 7.61408 -0.077366 -0.022932 -0.072113 16.18634 5.80155 6.20712 0.092041 -0.035034 0.036222 17.19555 7.26850 4.51906 0.098183 -0.101598 0.198613 16.13690 8.23796 8.77375 0.006858 0.001840 -0.186969 16.80306 5.86553 8.82521 0.018828 0.182461 -0.152308 18.49310 8.64626 10.15597 0.340092 1.260710 0.489958 19.13250 7.11974 10.15902 2.324199 -1.605902 0.791541 19.17724 5.34685 4.44903 0.182129 0.044890 -0.189083 18.71480 4.34148 5.71396 -0.295496 0.720524 -0.642971 ----------------------------------------------------------------------------------- total drift: -0.022831 -0.025999 -0.002238 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1556281826 eV energy without entropy= -383.1929087129 energy(sigma->0) = -383.16805503 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.496 0.013 2.182 2 0.673 1.507 0.017 2.197 3 0.671 1.502 0.017 2.190 4 0.672 1.497 0.013 2.183 5 0.672 1.505 0.017 2.194 6 0.671 1.500 0.017 2.188 7 0.666 0.958 0.333 1.956 8 0.673 0.963 0.322 1.958 9 0.679 0.972 0.271 1.922 10 0.680 0.995 0.245 1.921 11 0.679 0.979 0.233 1.891 12 0.665 0.960 0.335 1.960 13 0.672 0.954 0.314 1.940 14 0.673 0.963 0.276 1.912 15 0.680 0.994 0.248 1.921 16 0.677 0.952 0.217 1.846 17 1.242 2.952 0.010 4.204 18 1.235 2.972 0.005 4.211 19 1.243 2.949 0.010 4.202 20 1.245 2.943 0.010 4.198 21 1.243 2.945 0.010 4.198 22 1.235 2.979 0.005 4.218 23 1.242 2.948 0.010 4.200 24 1.245 2.949 0.011 4.205 25 0.973 2.198 0.006 3.177 26 0.966 2.228 0.014 3.209 27 0.965 2.238 0.014 3.217 28 0.976 2.209 0.006 3.191 29 0.959 2.266 0.015 3.240 30 0.968 2.225 0.014 3.207 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.165 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.152 0.006 0.000 0.158 41 0.154 0.006 0.000 0.160 42 0.154 0.001 0.000 0.155 43 0.155 0.001 0.000 0.156 44 0.153 0.001 0.000 0.154 45 0.153 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.162 0.004 0.000 0.167 49 0.159 0.004 0.000 0.164 50 0.159 0.004 0.000 0.163 51 0.164 0.004 0.000 0.169 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.147 0.006 0.000 0.153 55 0.161 0.002 0.000 0.163 56 0.161 0.002 0.000 0.164 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 0.164 61 0.153 0.006 0.000 0.159 62 0.159 0.006 0.000 0.165 63 0.150 0.001 0.000 0.150 64 0.152 0.001 0.000 0.152 65 0.151 0.001 0.000 0.152 66 0.150 0.001 0.000 0.150 67 0.151 0.001 0.000 0.152 68 0.150 0.001 0.000 0.151 69 0.169 0.005 0.000 0.174 70 0.178 0.005 0.000 0.183 71 0.162 0.004 0.000 0.166 72 0.154 0.004 0.000 0.158 -------------------------------------------------- tot 33.13 55.81 3.03 91.97 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 688.569 User time (sec): 614.701 System time (sec): 73.868 Elapsed time (sec): 689.564 Maximum memory used (kb): 1292192. Average memory used (kb): N/A Minor page faults: 389700 Major page faults: 0 Voluntary context switches: 13243