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 00:36:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.360 0.551 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.356 0.440 0.559- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.453 0.482 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.631 0.641 0.349- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.599 0.547 0.502- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.643 0.747 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.337 0.525 0.524- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.422 0.562 0.409- 20 1.66 19 1.68 1 1.86 3 1.87 9 0.231 0.527 0.559- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.189 0.441 0.700- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.212 0.382 0.518- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.588 0.579 0.387- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.625 0.730 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.582 0.454 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.551 0.319 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.649 0.350 0.315- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.350 0.582 0.600- 33 0.98 7 1.66 18 0.282 0.523 0.517- 9 1.64 7 1.65 19 0.435 0.597 0.508- 40 0.97 8 1.68 20 0.435 0.614 0.326- 41 0.98 8 1.66 21 0.537 0.614 0.381- 54 0.99 12 1.67 22 0.588 0.514 0.320- 12 1.64 14 1.64 23 0.570 0.744 0.374- 61 0.97 13 1.68 24 0.653 0.779 0.316- 62 0.97 13 1.66 25 0.212 0.449 0.593- 9 1.74 10 1.75 11 1.76 26 0.206 0.403 0.407- 48 1.02 49 1.02 11 1.72 27 0.139 0.480 0.720- 50 1.02 51 1.02 10 1.73 28 0.595 0.376 0.290- 14 1.73 16 1.76 15 1.76 29 0.690 0.397 0.264- 69 1.02 70 1.02 16 1.72 30 0.527 0.276 0.226- 72 1.02 71 1.02 15 1.72 31 0.350 0.516 0.361- 1 1.10 32 0.344 0.600 0.397- 1 1.10 33 0.380 0.600 0.591- 17 0.98 34 0.347 0.401 0.510- 2 1.10 35 0.340 0.426 0.623- 2 1.10 36 0.392 0.438 0.569- 2 1.10 37 0.489 0.492 0.391- 3 1.10 38 0.443 0.458 0.332- 3 1.10 39 0.447 0.446 0.449- 3 1.10 40 0.465 0.612 0.514- 19 0.97 41 0.467 0.616 0.315- 20 0.98 42 0.230 0.572 0.639- 9 1.50 43 0.202 0.556 0.487- 9 1.49 44 0.182 0.368 0.715- 10 1.49 45 0.221 0.470 0.766- 10 1.49 46 0.255 0.345 0.524- 11 1.49 47 0.175 0.337 0.544- 11 1.49 48 0.233 0.418 0.371- 26 1.02 49 0.178 0.426 0.385- 26 1.02 50 0.138 0.530 0.735- 27 1.02 51 0.111 0.466 0.687- 27 1.02 52 0.664 0.623 0.368- 4 1.10 53 0.630 0.642 0.276- 4 1.10 54 0.540 0.663 0.376- 21 0.99 55 0.631 0.520 0.504- 5 1.10 56 0.573 0.511 0.522- 5 1.10 57 0.600 0.587 0.551- 5 1.10 58 0.638 0.800 0.521- 6 1.10 59 0.679 0.735 0.512- 6 1.10 60 0.624 0.716 0.551- 6 1.10 61 0.560 0.790 0.371- 23 0.97 62 0.671 0.815 0.341- 24 0.97 63 0.534 0.452 0.218- 14 1.49 64 0.611 0.470 0.169- 14 1.49 65 0.571 0.269 0.374- 15 1.49 66 0.514 0.357 0.356- 15 1.49 67 0.658 0.356 0.412- 16 1.49 68 0.653 0.279 0.287- 16 1.49 69 0.703 0.437 0.294- 29 1.02 70 0.693 0.400 0.196- 29 1.02 71 0.505 0.300 0.185- 30 1.02 72 0.544 0.241 0.192- 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) 0.360026600 0.551456780 0.413642050 0.355654640 0.439603980 0.559053090 0.452894970 0.482000520 0.394621130 0.630807540 0.641152880 0.349318850 0.598758490 0.546729430 0.501608400 0.643337800 0.746723020 0.502988810 0.336672180 0.524821310 0.524401470 0.421665630 0.562303830 0.409309720 0.231287620 0.527452810 0.558613850 0.189183440 0.441217980 0.700183040 0.212154350 0.381896420 0.517741240 0.587735950 0.578701030 0.386769410 0.625135940 0.729705570 0.385834170 0.582087700 0.453903650 0.246564490 0.550977040 0.319488690 0.313339700 0.649198110 0.350382070 0.314990560 0.349870160 0.581580400 0.600325900 0.281740750 0.522999200 0.517321350 0.434596080 0.597267760 0.508183430 0.434672500 0.613696350 0.326147040 0.537449620 0.614432680 0.381242740 0.588450190 0.514178120 0.319600870 0.570321040 0.744494890 0.374288780 0.652995530 0.779003090 0.315998010 0.211655410 0.449498560 0.592824620 0.206115940 0.403142100 0.407360040 0.138742530 0.480217990 0.720399560 0.594571600 0.375718210 0.289640470 0.690236460 0.396586480 0.263821890 0.527019810 0.276256460 0.226273570 0.349997720 0.515721910 0.361363240 0.344397450 0.599786160 0.396656070 0.379728700 0.599975710 0.590757150 0.346917820 0.401033560 0.509706530 0.339914880 0.425805470 0.622739400 0.391981080 0.438386810 0.569022310 0.488954820 0.491653030 0.391494670 0.443293480 0.457746890 0.331620260 0.446726370 0.446457550 0.449147000 0.465343660 0.611831350 0.514348720 0.466667370 0.616285360 0.314947100 0.229613780 0.571809430 0.638853290 0.202460440 0.555745840 0.486952110 0.182485560 0.368105070 0.714515860 0.220719510 0.470394410 0.766293630 0.255462670 0.345269040 0.523526480 0.174595600 0.337134150 0.544323760 0.233114380 0.417666160 0.371237720 0.178100550 0.426403090 0.385102630 0.137971780 0.529824520 0.735397000 0.110713430 0.466477060 0.686847320 0.664201670 0.622860550 0.368098950 0.630069350 0.641993720 0.275692170 0.539782320 0.663479710 0.376433490 0.630876770 0.520184450 0.504361520 0.572656270 0.511208060 0.521975400 0.599677350 0.587268940 0.551211250 0.638072960 0.799504100 0.521208660 0.678933660 0.735335330 0.512402670 0.624350490 0.716191080 0.550780150 0.559895620 0.790353470 0.371434530 0.670853420 0.814749360 0.341087480 0.534449460 0.451874480 0.217975350 0.611321470 0.469888400 0.169182590 0.570941200 0.268699360 0.374368760 0.514207170 0.357385580 0.356465920 0.658443810 0.356485210 0.412496930 0.652961500 0.278973110 0.286857850 0.703469970 0.437398100 0.294165470 0.693190530 0.399542440 0.196446800 0.504896000 0.299580710 0.185313290 0.544494660 0.240855270 0.192331900 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) 0.36002660 0.55145678 0.41364205 0.35565464 0.43960398 0.55905309 0.45289497 0.48200052 0.39462113 0.63080754 0.64115288 0.34931885 0.59875849 0.54672943 0.50160840 0.64333780 0.74672302 0.50298881 0.33667218 0.52482131 0.52440147 0.42166563 0.56230383 0.40930972 0.23128762 0.52745281 0.55861385 0.18918344 0.44121798 0.70018304 0.21215435 0.38189642 0.51774124 0.58773595 0.57870103 0.38676941 0.62513594 0.72970557 0.38583417 0.58208770 0.45390365 0.24656449 0.55097704 0.31948869 0.31333970 0.64919811 0.35038207 0.31499056 0.34987016 0.58158040 0.60032590 0.28174075 0.52299920 0.51732135 0.43459608 0.59726776 0.50818343 0.43467250 0.61369635 0.32614704 0.53744962 0.61443268 0.38124274 0.58845019 0.51417812 0.31960087 0.57032104 0.74449489 0.37428878 0.65299553 0.77900309 0.31599801 0.21165541 0.44949856 0.59282462 0.20611594 0.40314210 0.40736004 0.13874253 0.48021799 0.72039956 0.59457160 0.37571821 0.28964047 0.69023646 0.39658648 0.26382189 0.52701981 0.27625646 0.22627357 0.34999772 0.51572191 0.36136324 0.34439745 0.59978616 0.39665607 0.37972870 0.59997571 0.59075715 0.34691782 0.40103356 0.50970653 0.33991488 0.42580547 0.62273940 0.39198108 0.43838681 0.56902231 0.48895482 0.49165303 0.39149467 0.44329348 0.45774689 0.33162026 0.44672637 0.44645755 0.44914700 0.46534366 0.61183135 0.51434872 0.46666737 0.61628536 0.31494710 0.22961378 0.57180943 0.63885329 0.20246044 0.55574584 0.48695211 0.18248556 0.36810507 0.71451586 0.22071951 0.47039441 0.76629363 0.25546267 0.34526904 0.52352648 0.17459560 0.33713415 0.54432376 0.23311438 0.41766616 0.37123772 0.17810055 0.42640309 0.38510263 0.13797178 0.52982452 0.73539700 0.11071343 0.46647706 0.68684732 0.66420167 0.62286055 0.36809895 0.63006935 0.64199372 0.27569217 0.53978232 0.66347971 0.37643349 0.63087677 0.52018445 0.50436152 0.57265627 0.51120806 0.52197540 0.59967735 0.58726894 0.55121125 0.63807296 0.79950410 0.52120866 0.67893366 0.73533533 0.51240267 0.62435049 0.71619108 0.55078015 0.55989562 0.79035347 0.37143453 0.67085342 0.81474936 0.34108748 0.53444946 0.45187448 0.21797535 0.61132147 0.46988840 0.16918259 0.57094120 0.26869936 0.37436876 0.51420717 0.35738558 0.35646592 0.65844381 0.35648521 0.41249693 0.65296150 0.27897311 0.28685785 0.70346997 0.43739810 0.29416547 0.69319053 0.39954244 0.19644680 0.50489600 0.29958071 0.18531329 0.54449466 0.24085527 0.19233190 position of ions in cartesian coordinates (Angst): 10.80079800 11.02913560 6.20463075 10.66963920 8.79207960 8.38579635 13.58684910 9.64001040 5.91931695 18.92422620 12.82305760 5.23978275 17.96275470 10.93458860 7.52412600 19.30013400 14.93446040 7.54483215 10.10016540 10.49642620 7.86602205 12.64996890 11.24607660 6.13964580 6.93862860 10.54905620 8.37920775 5.67550320 8.82435960 10.50274560 6.36463050 7.63792840 7.76611860 17.63207850 11.57402060 5.80154115 18.75407820 14.59411140 5.78751255 17.46263100 9.07807300 3.69846735 16.52931120 6.38977380 4.70009550 19.47594330 7.00764140 4.72485840 10.49610480 11.63160800 9.00488850 8.45222250 10.45998400 7.75982025 13.03788240 11.94535520 7.62275145 13.04017500 12.27392700 4.89220560 16.12348860 12.28865360 5.71864110 17.65350570 10.28356240 4.79401305 17.10963120 14.88989780 5.61433170 19.58986590 15.58006180 4.73997015 6.34966230 8.98997120 8.89236930 6.18347820 8.06284200 6.11040060 4.16227590 9.60435980 10.80599340 17.83714800 7.51436420 4.34460705 20.70709380 7.93172960 3.95732835 15.81059430 5.52512920 3.39410355 10.49993160 10.31443820 5.42044860 10.33192350 11.99572320 5.94984105 11.39186100 11.99951420 8.86135725 10.40753460 8.02067120 7.64559795 10.19744640 8.51610940 9.34109100 11.75943240 8.76773620 8.53533465 14.66864460 9.83306060 5.87242005 13.29880440 9.15493780 4.97430390 13.40179110 8.92915100 6.73720500 13.96030980 12.23662700 7.71523080 14.00002110 12.32570720 4.72420650 6.88841340 11.43618860 9.58279935 6.07381320 11.11491680 7.30428165 5.47456680 7.36210140 10.71773790 6.62158530 9.40788820 11.49440445 7.66388010 6.90538080 7.85289720 5.23786800 6.74268300 8.16485640 6.99343140 8.35332320 5.56856580 5.34301650 8.52806180 5.77653945 4.13915340 10.59649040 11.03095500 3.32140290 9.32954120 10.30270980 19.92605010 12.45721100 5.52148425 18.90208050 12.83987440 4.13538255 16.19346960 13.26959420 5.64650235 18.92630310 10.40368900 7.56542280 17.17968810 10.22416120 7.82963100 17.99032050 11.74537880 8.26816875 19.14218880 15.99008200 7.81812990 20.36800980 14.70670660 7.68604005 18.73051470 14.32382160 8.26170225 16.79686860 15.80706940 5.57151795 20.12560260 16.29498720 5.11631220 16.03348380 9.03748960 3.26963025 18.33964410 9.39776800 2.53773885 17.12823600 5.37398720 5.61553140 15.42621510 7.14771160 5.34698880 19.75331430 7.12970420 6.18745395 19.58884500 5.57946220 4.30286775 21.10409910 8.74796200 4.41248205 20.79571590 7.99084880 2.94670200 15.14688000 5.99161420 2.77969935 16.33483980 4.81710540 2.88497850 -------------------------------------------------------------------------------------------------------- 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 1508453. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2382 Maximum index for augmentation-charges 4255 (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 : 322 total energy-change (2. order) : 0.1509786E+04 (-0.4352143E+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 = 15584.79943982 -Hartree energ DENC = -21103.04068806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84700040 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00165980 eigenvalues EBANDS = -1041.66778036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.78626418 eV energy without entropy = 1509.78792398 energy(sigma->0) = 1509.78681745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1255419E+04 (-0.1178413E+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 = 15584.79943982 -Hartree energ DENC = -21103.04068806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84700040 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03446991 eigenvalues EBANDS = -2297.12318343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.36699081 eV energy without entropy = 254.33252090 energy(sigma->0) = 254.35550084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6087558E+03 (-0.6047010E+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 = 15584.79943982 -Hartree energ DENC = -21103.04068806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84700040 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01881585 eigenvalues EBANDS = -2905.86337251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.38885232 eV energy without entropy = -354.40766817 energy(sigma->0) = -354.39512427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7881978E+02 (-0.7849170E+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 = 15584.79943982 -Hartree energ DENC = -21103.04068806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84700040 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03337164 eigenvalues EBANDS = -2984.69770583 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.20862985 eV energy without entropy = -433.24200149 energy(sigma->0) = -433.21975373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1860489E+01 (-0.1857368E+01) number of electron 183.9999931 magnetization augmentation part 8.2879197 magnetization Broyden mixing: rms(total) = 0.42601E+01 rms(broyden)= 0.42575E+01 rms(prec ) = 0.44197E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21103.04068806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.84700040 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03362058 eigenvalues EBANDS = -2986.55844336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.06911844 eV energy without entropy = -435.10273902 energy(sigma->0) = -435.08032530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4586641E+02 (-0.1489452E+02) number of electron 183.9999948 magnetization augmentation part 6.4040959 magnetization Broyden mixing: rms(total) = 0.20811E+01 rms(broyden)= 0.20804E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 1.1517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21529.00516757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.16058007 PAW double counting = 10126.36395671 -9980.86950147 entropy T*S EENTRO = 0.04257297 eigenvalues EBANDS = -2534.93629294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.20270681 eV energy without entropy = -389.24527978 energy(sigma->0) = -389.21689780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3455763E+01 (-0.1250184E+01) number of electron 183.9999951 magnetization augmentation part 6.1086878 magnetization Broyden mixing: rms(total) = 0.10369E+01 rms(broyden)= 0.10366E+01 rms(prec ) = 0.10615E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2906 1.2906 1.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21668.99194933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.36715133 PAW double counting = 15045.76612209 -14901.00344501 entropy T*S EENTRO = 0.04622279 eigenvalues EBANDS = -2398.97219071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74694342 eV energy without entropy = -385.79316621 energy(sigma->0) = -385.76235101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1429495E+01 (-0.1864864E+00) number of electron 183.9999950 magnetization augmentation part 6.2052036 magnetization Broyden mixing: rms(total) = 0.41967E+00 rms(broyden)= 0.41963E+00 rms(prec ) = 0.43834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 2.3105 1.0825 1.0825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21740.55197037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.33104137 PAW double counting = 17257.84895426 -17113.30599231 entropy T*S EENTRO = 0.04726010 eigenvalues EBANDS = -2329.72788729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.31744884 eV energy without entropy = -384.36470893 energy(sigma->0) = -384.33320220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5378424E+00 (-0.8922332E-01) number of electron 183.9999950 magnetization augmentation part 6.1730652 magnetization Broyden mixing: rms(total) = 0.95108E-01 rms(broyden)= 0.95012E-01 rms(prec ) = 0.11441E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 2.3057 1.1647 0.9965 0.9965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21824.28124697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.64622027 PAW double counting = 18966.34275762 -18822.11438898 entropy T*S EENTRO = 0.02073036 eigenvalues EBANDS = -2249.43482411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77960640 eV energy without entropy = -383.80033675 energy(sigma->0) = -383.78651652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5190287E-01 (-0.8229470E-02) number of electron 183.9999951 magnetization augmentation part 6.1645389 magnetization Broyden mixing: rms(total) = 0.81829E-01 rms(broyden)= 0.81744E-01 rms(prec ) = 0.97913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 2.2821 1.2401 0.9566 1.0231 1.0231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21841.88815161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.06575038 PAW double counting = 18999.01900290 -18854.74357850 entropy T*S EENTRO = 0.03687320 eigenvalues EBANDS = -2232.25874529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72770352 eV energy without entropy = -383.76457672 energy(sigma->0) = -383.73999459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.1994903E-01 (-0.2261480E-01) number of electron 183.9999951 magnetization augmentation part 6.1649921 magnetization Broyden mixing: rms(total) = 0.11000E+00 rms(broyden)= 0.10963E+00 rms(prec ) = 0.12470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 2.2191 1.5661 1.0968 1.0968 0.8514 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21854.73192705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27721704 PAW double counting = 18992.65754899 -18848.32876253 entropy T*S EENTRO = 0.04460060 eigenvalues EBANDS = -2219.66757695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70775450 eV energy without entropy = -383.75235509 energy(sigma->0) = -383.72262136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2379484E-01 (-0.1208362E-01) number of electron 183.9999950 magnetization augmentation part 6.1641261 magnetization Broyden mixing: rms(total) = 0.76088E-01 rms(broyden)= 0.75816E-01 rms(prec ) = 0.89041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 2.0802 2.0802 1.0799 1.0799 0.6690 0.6690 0.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21864.32835659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44766321 PAW double counting = 18988.42963708 -18844.06928852 entropy T*S EENTRO = 0.04166963 eigenvalues EBANDS = -2210.24642987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68395966 eV energy without entropy = -383.72562929 energy(sigma->0) = -383.69784953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.7954538E-02 (-0.1181232E-01) number of electron 183.9999951 magnetization augmentation part 6.1634877 magnetization Broyden mixing: rms(total) = 0.38168E-01 rms(broyden)= 0.37841E-01 rms(prec ) = 0.51401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1675 2.4027 2.4027 1.1075 1.1075 0.7967 0.6747 0.5633 0.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21872.14378655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58522372 PAW double counting = 18981.41661899 -18837.03497237 entropy T*S EENTRO = 0.04204412 eigenvalues EBANDS = -2202.58227843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67600512 eV energy without entropy = -383.71804924 energy(sigma->0) = -383.69001983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.8884861E-02 (-0.1843882E-02) number of electron 183.9999951 magnetization augmentation part 6.1609124 magnetization Broyden mixing: rms(total) = 0.26924E-01 rms(broyden)= 0.26852E-01 rms(prec ) = 0.36806E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2320 2.9262 2.5330 1.1040 1.1040 1.0894 0.8280 0.8280 0.3743 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21888.47883649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85815796 PAW double counting = 18975.89927026 -18831.48513503 entropy T*S EENTRO = 0.04034252 eigenvalues EBANDS = -2186.54206489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66712026 eV energy without entropy = -383.70746278 energy(sigma->0) = -383.68056777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1144994E-02 (-0.1129707E-02) number of electron 183.9999951 magnetization augmentation part 6.1583509 magnetization Broyden mixing: rms(total) = 0.20229E-01 rms(broyden)= 0.20224E-01 rms(prec ) = 0.26702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2443 3.2508 2.5315 1.1652 1.1652 1.0661 0.9279 0.9279 0.7068 0.4049 0.2971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21902.58276542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06154972 PAW double counting = 18964.28566215 -18819.85215241 entropy T*S EENTRO = 0.04101763 eigenvalues EBANDS = -2172.66272233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66826525 eV energy without entropy = -383.70928288 energy(sigma->0) = -383.68193779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1091950E-01 (-0.5699271E-03) number of electron 183.9999951 magnetization augmentation part 6.1579036 magnetization Broyden mixing: rms(total) = 0.10923E-01 rms(broyden)= 0.10874E-01 rms(prec ) = 0.15550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 3.8738 2.5200 1.7801 1.2554 1.0834 1.0834 0.9132 0.9132 0.6623 0.4008 0.2976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21912.35003786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12695029 PAW double counting = 18934.20508108 -18789.76048555 entropy T*S EENTRO = 0.04213131 eigenvalues EBANDS = -2162.98396943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67918475 eV energy without entropy = -383.72131606 energy(sigma->0) = -383.69322852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1237062E-01 (-0.6159452E-03) number of electron 183.9999951 magnetization augmentation part 6.1574034 magnetization Broyden mixing: rms(total) = 0.20151E-01 rms(broyden)= 0.20087E-01 rms(prec ) = 0.22617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 4.6528 2.5327 2.3080 1.1723 1.0611 1.0611 0.9185 0.9185 0.7421 0.7421 0.3949 0.2979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21920.58527758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18414865 PAW double counting = 18922.60659453 -18778.16022096 entropy T*S EENTRO = 0.04350476 eigenvalues EBANDS = -2154.82145020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69155537 eV energy without entropy = -383.73506014 energy(sigma->0) = -383.70605696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6759191E-02 (-0.2613963E-03) number of electron 183.9999951 magnetization augmentation part 6.1573478 magnetization Broyden mixing: rms(total) = 0.88286E-02 rms(broyden)= 0.87774E-02 rms(prec ) = 0.10174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 5.1635 2.5375 2.4001 0.9928 0.9928 1.1507 1.0454 1.0454 0.8562 0.8562 0.2978 0.3962 0.5556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21924.56620010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20112809 PAW double counting = 18921.47333273 -18777.02624438 entropy T*S EENTRO = 0.04329287 eigenvalues EBANDS = -2150.86476918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69831456 eV energy without entropy = -383.74160743 energy(sigma->0) = -383.71274552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5500143E-02 (-0.8065314E-04) number of electron 183.9999951 magnetization augmentation part 6.1576681 magnetization Broyden mixing: rms(total) = 0.47676E-02 rms(broyden)= 0.47526E-02 rms(prec ) = 0.59227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 5.6415 2.6305 2.6305 1.3355 1.3355 1.1197 0.9764 0.9764 0.8902 0.8902 0.7380 0.7380 0.3958 0.2978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21926.16222259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20314771 PAW double counting = 18924.82955144 -18780.38160806 entropy T*S EENTRO = 0.04371958 eigenvalues EBANDS = -2149.27754821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70381471 eV energy without entropy = -383.74753429 energy(sigma->0) = -383.71838790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8063906E-02 (-0.5391732E-04) number of electron 183.9999951 magnetization augmentation part 6.1571327 magnetization Broyden mixing: rms(total) = 0.25439E-02 rms(broyden)= 0.25392E-02 rms(prec ) = 0.33953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5219 6.5549 2.8998 2.4431 1.4276 1.3478 1.3478 1.0201 1.0201 0.8550 0.8550 0.8891 0.7370 0.7370 0.3958 0.2978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21927.86177955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20348917 PAW double counting = 18934.95463602 -18790.50709334 entropy T*S EENTRO = 0.04414782 eigenvalues EBANDS = -2147.58642415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71187861 eV energy without entropy = -383.75602643 energy(sigma->0) = -383.72659455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3472912E-02 (-0.2107179E-04) number of electron 183.9999951 magnetization augmentation part 6.1572209 magnetization Broyden mixing: rms(total) = 0.21507E-02 rms(broyden)= 0.21474E-02 rms(prec ) = 0.27432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5783 6.8925 3.3279 2.3848 1.9666 1.3505 1.3505 1.0895 1.0895 0.9867 0.9867 0.8103 0.8103 0.7567 0.7567 0.3958 0.2978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21928.52749043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19600699 PAW double counting = 18935.05487674 -18790.60569926 entropy T*S EENTRO = 0.04458972 eigenvalues EBANDS = -2146.91878069 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71535152 eV energy without entropy = -383.75994124 energy(sigma->0) = -383.73021476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4008408E-02 (-0.2698631E-04) number of electron 183.9999951 magnetization augmentation part 6.1571493 magnetization Broyden mixing: rms(total) = 0.13708E-02 rms(broyden)= 0.13645E-02 rms(prec ) = 0.17402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6132 7.3731 3.7795 2.3722 2.3722 1.3385 1.2262 1.2262 1.0702 1.0702 0.8333 0.8333 0.9675 0.2978 0.3958 0.8171 0.7260 0.7260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.01141199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18919935 PAW double counting = 18936.84373238 -18792.39448415 entropy T*S EENTRO = 0.04529236 eigenvalues EBANDS = -2146.43283330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71935993 eV energy without entropy = -383.76465229 energy(sigma->0) = -383.73445738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1415216E-02 (-0.1291372E-04) number of electron 183.9999951 magnetization augmentation part 6.1568827 magnetization Broyden mixing: rms(total) = 0.13718E-02 rms(broyden)= 0.13690E-02 rms(prec ) = 0.16689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5769 7.5543 3.8949 2.4104 2.4104 1.2155 1.2155 1.1142 1.1142 1.0893 1.0893 0.8617 0.8617 0.2978 0.3958 0.7052 0.7052 0.7804 0.6691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.24837053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18747191 PAW double counting = 18937.37123096 -18792.92202486 entropy T*S EENTRO = 0.04584567 eigenvalues EBANDS = -2146.19607371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72077515 eV energy without entropy = -383.76662082 energy(sigma->0) = -383.73605704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.4043181E-03 (-0.2136162E-05) number of electron 183.9999951 magnetization augmentation part 6.1569721 magnetization Broyden mixing: rms(total) = 0.10182E-02 rms(broyden)= 0.10172E-02 rms(prec ) = 0.13134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5977 7.7860 4.0386 2.4721 2.4721 1.3418 1.3418 1.3348 0.9916 0.9916 1.0154 1.0154 0.8178 0.8178 0.2978 0.3958 0.9084 0.8267 0.7453 0.7453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.31103814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18571235 PAW double counting = 18937.01333409 -18792.56383573 entropy T*S EENTRO = 0.04609710 eigenvalues EBANDS = -2146.13259457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72117946 eV energy without entropy = -383.76727657 energy(sigma->0) = -383.73654517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5090464E-03 (-0.1664623E-05) number of electron 183.9999951 magnetization augmentation part 6.1569776 magnetization Broyden mixing: rms(total) = 0.10509E-02 rms(broyden)= 0.10491E-02 rms(prec ) = 0.13502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5639 7.8533 4.1581 2.4433 2.4433 1.5832 1.0989 1.0989 1.2866 1.2866 1.0102 1.0102 0.9970 0.8251 0.8251 0.7183 0.7183 0.7035 0.2978 0.3958 0.5253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.43175612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18555814 PAW double counting = 18935.99219594 -18791.54259189 entropy T*S EENTRO = 0.04664147 eigenvalues EBANDS = -2146.01288148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72168851 eV energy without entropy = -383.76832998 energy(sigma->0) = -383.73723567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1334116E-03 (-0.2522435E-05) number of electron 183.9999951 magnetization augmentation part 6.1569721 magnetization Broyden mixing: rms(total) = 0.11851E-02 rms(broyden)= 0.11843E-02 rms(prec ) = 0.14744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 7.8447 4.1844 2.4382 2.4382 1.5679 1.2724 1.2724 1.0753 1.0753 1.0001 1.0001 0.9940 0.8249 0.8249 0.2978 0.3958 0.7231 0.7231 0.6779 0.6779 0.5799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.47175984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18539708 PAW double counting = 18935.82410265 -18791.37455834 entropy T*S EENTRO = 0.04693306 eigenvalues EBANDS = -2145.97308196 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72182192 eV energy without entropy = -383.76875498 energy(sigma->0) = -383.73746628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.1321078E-04 (-0.2896539E-06) number of electron 183.9999951 magnetization augmentation part 6.1569539 magnetization Broyden mixing: rms(total) = 0.12303E-02 rms(broyden)= 0.12302E-02 rms(prec ) = 0.15139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 7.8822 4.2304 2.4303 2.4303 1.7212 1.2517 1.2517 1.1390 1.1390 0.9539 0.9539 0.9409 0.8138 0.8138 0.7472 0.7472 0.2978 0.3958 0.5950 0.5950 0.6026 0.6026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.46534209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18537977 PAW double counting = 18935.85445658 -18791.40491492 entropy T*S EENTRO = 0.04689479 eigenvalues EBANDS = -2145.97942825 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72180871 eV energy without entropy = -383.76870350 energy(sigma->0) = -383.73744031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.1037240E-04 (-0.6856079E-07) number of electron 183.9999951 magnetization augmentation part 6.1569527 magnetization Broyden mixing: rms(total) = 0.11982E-02 rms(broyden)= 0.11982E-02 rms(prec ) = 0.14696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6087 7.9023 4.2317 2.3573 2.3573 2.4501 2.4501 1.7581 1.1844 1.1844 1.2890 1.2890 0.9560 0.9560 0.8275 0.8275 0.9593 0.7845 0.7845 0.7304 0.2978 0.3958 0.5986 0.4275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.45943447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18527157 PAW double counting = 18935.96312404 -18791.51363912 entropy T*S EENTRO = 0.04684367 eigenvalues EBANDS = -2145.98510943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72179834 eV energy without entropy = -383.76864201 energy(sigma->0) = -383.73741290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) : 0.2567204E-04 (-0.9256866E-06) number of electron 183.9999951 magnetization augmentation part 6.1569363 magnetization Broyden mixing: rms(total) = 0.22173E-02 rms(broyden)= 0.22170E-02 rms(prec ) = 0.23939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5737 7.9020 4.2252 2.6422 2.6422 2.4483 2.4483 1.7815 1.1817 1.1817 1.2773 1.2773 0.9557 0.9557 0.8280 0.8280 0.9678 0.7780 0.7780 0.7258 0.2978 0.6203 0.3958 0.4032 0.2271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.47103811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18564936 PAW double counting = 18937.14012413 -18792.69124493 entropy T*S EENTRO = 0.04685035 eigenvalues EBANDS = -2145.97325887 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72177267 eV energy without entropy = -383.76862302 energy(sigma->0) = -383.73738945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.3339691E-04 (-0.5282282E-06) number of electron 183.9999951 magnetization augmentation part 6.1569292 magnetization Broyden mixing: rms(total) = 0.28025E-02 rms(broyden)= 0.28023E-02 rms(prec ) = 0.29617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5786 8.0441 4.3464 2.4475 2.5136 2.5136 1.7148 1.7148 1.8470 1.2100 1.2100 1.2073 1.2073 0.9846 0.9846 1.0588 0.8262 0.8262 0.8269 0.8269 0.7377 0.7377 0.2978 0.3958 0.4928 0.4928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.51089704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18591842 PAW double counting = 18937.71105806 -18793.26250705 entropy T*S EENTRO = 0.04712056 eigenvalues EBANDS = -2145.93364442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72180606 eV energy without entropy = -383.76892663 energy(sigma->0) = -383.73751292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.5631294E-04 (-0.1422661E-05) number of electron 183.9999951 magnetization augmentation part 6.1568992 magnetization Broyden mixing: rms(total) = 0.24724E-02 rms(broyden)= 0.24717E-02 rms(prec ) = 0.26272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8161 9.0577 8.2997 4.7269 2.5930 2.5930 2.0025 1.2942 1.2942 1.1801 1.1801 1.2571 1.1955 1.1955 0.9612 0.9612 0.9571 0.9571 0.8200 0.8200 0.2978 0.7486 0.7486 0.3958 0.6081 0.6081 0.4658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.42916078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18517490 PAW double counting = 18937.04058844 -18792.59167767 entropy T*S EENTRO = 0.04646415 eigenvalues EBANDS = -2146.01439683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72186238 eV energy without entropy = -383.76832652 energy(sigma->0) = -383.73735043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.9876087E-04 (-0.3528201E-04) number of electron 183.9999951 magnetization augmentation part 6.1569955 magnetization Broyden mixing: rms(total) = 0.17547E-02 rms(broyden)= 0.17455E-02 rms(prec ) = 0.18450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7671 9.4295 8.2877 4.7266 2.5935 2.5935 1.3156 1.3156 1.9506 1.1758 1.1758 1.2978 1.2081 1.2081 0.9611 0.9611 0.9366 0.9366 0.8200 0.8200 0.7481 0.7481 0.2978 0.3958 0.6022 0.6022 0.4608 0.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.11697796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18220784 PAW double counting = 18933.78237935 -18789.33144116 entropy T*S EENTRO = 0.04429195 eigenvalues EBANDS = -2146.32356658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72196114 eV energy without entropy = -383.76625309 energy(sigma->0) = -383.73672512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1470185E-04 (-0.1687398E-04) number of electron 183.9999951 magnetization augmentation part 6.1570679 magnetization Broyden mixing: rms(total) = 0.24007E-02 rms(broyden)= 0.23996E-02 rms(prec ) = 0.25183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7070 9.4855 8.2871 4.7251 2.5940 2.5940 1.3222 1.3222 1.9426 1.1752 1.1752 1.3000 1.2088 1.2088 0.9617 0.9617 0.9367 0.9367 0.8200 0.8200 0.7477 0.7477 0.2978 0.6010 0.6010 0.3958 0.4617 0.0442 0.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.09708700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18202756 PAW double counting = 18933.93384345 -18789.48297020 entropy T*S EENTRO = 0.04417672 eigenvalues EBANDS = -2146.34311179 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72197584 eV energy without entropy = -383.76615256 energy(sigma->0) = -383.73670141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.1393813E-05 (-0.2760218E-06) number of electron 183.9999951 magnetization augmentation part 6.1570679 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15584.79943982 -Hartree energ DENC = -21929.09183420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18206390 PAW double counting = 18934.14911900 -18789.69836217 entropy T*S EENTRO = 0.04413849 eigenvalues EBANDS = -2146.34824488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72197445 eV energy without entropy = -383.76611293 energy(sigma->0) = -383.73668728 -------------------------------------------------------------------------------------------------------- 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 -57.2442 2 -57.2648 3 -57.3788 4 -57.9613 5 -57.8696 6 -58.2829 7 -92.9057 8 -92.9596 9 -93.1501 10 -92.9616 11 -92.9339 12 -93.5796 13 -93.8559 14 -93.3952 15 -93.0165 16 -93.1402 17 -79.2098 18 -79.7132 19 -79.9129 20 -79.5262 21 -80.0474 22 -80.1235 23 -80.8135 24 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0.66771 0.53101 0.55035 augment 8.16996 9.81985 13.56990 -1.44201 -1.08605 -0.18094 Kinetic 2689.59916 2730.10759 2789.71297 -26.65088 -26.74567 -4.90431 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -11.7253975 -11.3211996 -11.6694446 0.1400826 0.1906286 0.0677858 in kB -2.0873518 -2.0153966 -2.0773911 0.0249375 0.0339356 0.0120672 external PRESSURE = -2.0600465 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 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0.426E-13 -.135E-12 0.104E+03 0.621E+02 -.590E+01 -.606E-01 -.535E-01 -.137E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.80080 11.02914 6.20463 -0.010757 -0.010217 0.031415 10.66964 8.79208 8.38580 -0.023346 0.002896 -0.004091 13.58685 9.64001 5.91932 -0.023354 0.020697 0.013587 18.92423 12.82306 5.23978 -0.014784 0.029925 0.014579 17.96275 10.93459 7.52413 -0.010970 0.009285 0.013559 19.30013 14.93446 7.54483 -0.002620 0.006341 0.012431 10.10017 10.49643 7.86602 0.071385 0.002160 -0.028642 12.64997 11.24608 6.13965 0.006430 -0.023764 -0.015441 6.93863 10.54906 8.37921 0.075158 0.097904 -0.025634 5.67550 8.82436 10.50275 0.013304 -0.023095 0.054815 6.36463 7.63793 7.76612 0.018361 -0.061755 -0.001983 17.63208 11.57402 5.80154 -0.021890 -0.025788 -0.034635 18.75408 14.59411 5.78751 0.019337 -0.027806 -0.010687 17.46263 9.07807 3.69847 0.008878 -0.083781 0.033183 16.52931 6.38977 4.70010 -0.018520 -0.062711 -0.115815 19.47594 7.00764 4.72486 -0.056105 0.026159 -0.019513 10.49610 11.63161 9.00489 -0.021824 -0.003173 0.009074 8.45222 10.45998 7.75982 -0.085305 -0.006974 0.011579 13.03788 11.94536 7.62275 -0.006087 -0.005145 0.005257 13.04017 12.27393 4.89221 0.000799 -0.011360 0.020715 16.12349 12.28865 5.71864 0.009433 0.005774 -0.001458 17.65351 10.28356 4.79401 -0.009708 0.044394 0.025006 17.10963 14.88990 5.61433 -0.015664 0.001133 0.002691 19.58987 15.58006 4.73997 -0.008841 0.005519 0.002419 6.34966 8.98997 8.89237 -0.011627 -0.022537 -0.004901 6.18348 8.06284 6.11040 -0.000844 0.012940 -0.008155 4.16228 9.60436 10.80599 0.004853 0.003022 -0.006989 17.83715 7.51436 4.34461 0.046711 0.051039 0.000366 20.70709 7.93173 3.95733 -0.001827 0.000487 -0.002116 15.81059 5.52513 3.39410 0.010604 0.023250 0.044521 10.49993 10.31444 5.42045 0.006843 -0.006956 -0.007453 10.33192 11.99572 5.94984 0.003369 0.005615 -0.003865 11.39186 11.99951 8.86136 0.017959 0.002031 -0.003727 10.40753 8.02067 7.64560 0.003052 0.001548 0.002782 10.19745 8.51611 9.34109 0.000907 -0.005755 0.001121 11.75943 8.76774 8.53533 0.003814 -0.002467 0.002399 14.66864 9.83306 5.87242 0.011604 -0.012005 0.007169 13.29880 9.15494 4.97430 0.001320 -0.011332 0.001763 13.40179 8.92915 6.73721 -0.002173 -0.005693 0.003601 13.96031 12.23663 7.71523 0.017128 -0.004141 0.005052 14.00002 12.32571 4.72421 0.014438 -0.017990 0.006306 6.88841 11.43619 9.58280 0.002535 -0.012685 -0.015779 6.07381 11.11492 7.30428 0.000016 -0.008339 0.002457 5.47457 7.36210 10.71774 0.008003 0.014677 -0.006409 6.62159 9.40789 11.49440 -0.000180 0.000561 -0.010173 7.66388 6.90538 7.85290 -0.018495 0.014716 -0.000098 5.23787 6.74268 8.16486 0.002226 0.020395 -0.002861 6.99343 8.35332 5.56857 0.001450 0.002416 0.001609 5.34302 8.52806 5.77654 -0.002213 0.008581 -0.004781 4.13915 10.59649 11.03095 0.003347 0.002603 0.000481 3.32140 9.32954 10.30271 0.000410 -0.001605 0.002358 19.92605 12.45721 5.52148 0.009256 -0.006361 0.002859 18.90208 12.83987 4.13538 -0.006470 -0.002201 -0.010946 16.19347 13.26959 5.64650 0.009192 0.012468 0.003168 18.92630 10.40369 7.56542 -0.004562 -0.000682 0.003482 17.17969 10.22416 7.82963 -0.007070 0.003165 0.000099 17.99032 11.74538 8.26817 -0.007862 0.000249 -0.005366 19.14219 15.99008 7.81813 0.001273 -0.005824 -0.002124 20.36801 14.70671 7.68604 -0.003395 -0.001768 -0.004034 18.73051 14.32382 8.26170 0.001650 0.000889 -0.004189 16.79687 15.80707 5.57152 -0.007579 0.003793 0.000390 20.12560 16.29499 5.11631 -0.006204 -0.004432 -0.003164 16.03348 9.03749 3.26963 -0.013189 0.003133 -0.011597 18.33964 9.39777 2.53774 0.009661 0.011091 -0.019100 17.12824 5.37399 5.61553 0.003073 -0.003298 0.013965 15.42622 7.14771 5.34699 -0.023847 0.012472 0.018837 19.75331 7.12970 6.18745 0.004901 0.004251 0.006205 19.58885 5.57946 4.30287 0.010826 -0.000103 0.000361 21.10410 8.74796 4.41248 0.007951 0.004650 -0.003510 20.79572 7.99085 2.94670 -0.000975 0.004654 0.004446 15.14688 5.99161 2.77970 0.006569 -0.006502 0.007382 16.33484 4.81711 2.88498 0.000259 0.011369 0.005751 ----------------------------------------------------------------------------------- total drift: -0.028765 -0.017838 -0.019604 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7219744462 eV energy without entropy= -383.7661129326 energy(sigma->0) = -383.73668728 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.504 0.017 2.194 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.504 0.017 2.193 7 0.666 0.958 0.333 1.957 8 0.673 0.960 0.316 1.949 9 0.673 0.965 0.275 1.913 10 0.679 0.981 0.236 1.896 11 0.679 0.981 0.237 1.897 12 0.664 0.955 0.333 1.953 13 0.672 0.959 0.317 1.948 14 0.672 0.965 0.278 1.915 15 0.678 0.982 0.237 1.897 16 0.679 0.978 0.238 1.895 17 1.245 2.948 0.011 4.203 18 1.233 2.980 0.004 4.217 19 1.244 2.945 0.010 4.199 20 1.246 2.940 0.011 4.198 21 1.244 2.945 0.010 4.199 22 1.230 2.990 0.004 4.224 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.961 2.240 0.014 3.216 27 0.965 2.231 0.014 3.209 28 0.974 2.196 0.006 3.176 29 0.959 2.244 0.014 3.217 30 0.963 2.236 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.153 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 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 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508453. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 320.911 User time (sec): 315.609 System time (sec): 5.303 Elapsed time (sec): 321.321 Maximum memory used (kb): 2919392. Average memory used (kb): N/A Minor page faults: 264897 Major page faults: 0 Voluntary context switches: 4728