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 04:02:05 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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.640 0.486- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.550 0.582 0.491- 56 1.10 55 1.10 57 1.11 12 1.86 6 0.595 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.360- 45 1.50 44 1.50 27 1.73 25 1.74 11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.606 0.576 0.439- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.570 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.194 0.561 0.152- 40 0.97 8 1.68 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.602 0.584 0.329- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.330- 61 0.97 13 1.68 24 0.690 0.767 0.456- 62 0.97 13 1.67 25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.73 27 0.468 0.556 0.362- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76 29 0.601 0.386 0.645- 69 1.02 70 1.02 16 1.72 30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.224 0.578 0.351- 1 1.10 33 0.257 0.543 0.157- 17 0.98 34 0.263 0.374 0.344- 2 1.10 35 0.299 0.378 0.252- 2 1.10 36 0.241 0.380 0.234- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.205- 3 1.10 40 0.175 0.584 0.109- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.423- 9 1.49 44 0.474 0.423 0.414- 10 1.50 45 0.452 0.455 0.263- 10 1.50 46 0.344 0.373 0.446- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.494 0.568 0.321- 27 1.02 51 0.473 0.577 0.423- 27 1.02 52 0.640 0.641 0.558- 4 1.10 53 0.680 0.621 0.473- 4 1.10 54 0.615 0.626 0.306- 21 0.98 55 0.550 0.573 0.564- 5 1.10 56 0.530 0.542 0.460- 5 1.10 57 0.534 0.631 0.478- 5 1.11 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.558- 6 1.10 60 0.562 0.752 0.470- 6 1.10 61 0.646 0.752 0.292- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.337- 14 1.49 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.284- 15 1.49 67 0.528 0.416 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.435 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.367- 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) 0.215725960 0.526755360 0.326946860 0.267693830 0.396551460 0.278300080 0.137459110 0.455515760 0.228216690 0.645494890 0.639567180 0.485634820 0.550236520 0.581940070 0.491494280 0.594544930 0.776144890 0.485434170 0.269617240 0.489732990 0.285116200 0.169033770 0.535217940 0.246033370 0.360952090 0.539134260 0.361145100 0.449234620 0.474081050 0.359688550 0.375279090 0.421632250 0.486037240 0.606305090 0.575782810 0.439100460 0.642246050 0.725949340 0.440618660 0.635381190 0.422365370 0.434062450 0.570423600 0.321102090 0.363657700 0.565229600 0.367031430 0.558674480 0.282188600 0.522588920 0.187165710 0.309451180 0.510289940 0.356081660 0.193521440 0.561278060 0.151847260 0.133628110 0.596218270 0.273125090 0.602101200 0.583802880 0.329355780 0.625160100 0.500400680 0.461929230 0.638064880 0.714806830 0.330193630 0.689757940 0.767336290 0.456412050 0.395317950 0.475677120 0.402842490 0.346210780 0.459641760 0.571446850 0.468290640 0.555711630 0.361688510 0.589984300 0.370484870 0.452557720 0.600618040 0.385868000 0.645414040 0.605386670 0.258385210 0.326207710 0.204096100 0.498176670 0.385433580 0.223569920 0.577605250 0.351054410 0.256713990 0.542988060 0.156571350 0.262510720 0.373521060 0.344115040 0.299405220 0.377504320 0.251505200 0.240906150 0.379548670 0.233565590 0.110927630 0.461764870 0.178198770 0.121913390 0.437850720 0.290445960 0.159828870 0.415645610 0.204643160 0.174972620 0.584223190 0.108568740 0.105237830 0.583839660 0.299175190 0.377425760 0.558982580 0.271323680 0.360009650 0.597912940 0.422503090 0.474286010 0.423207550 0.413819440 0.452016070 0.455218090 0.263146330 0.343919270 0.372550860 0.445560480 0.414979920 0.387621180 0.524946180 0.314635260 0.476189620 0.560135820 0.362268990 0.490188750 0.615220220 0.494107720 0.568013650 0.320549850 0.472742970 0.577117810 0.422707280 0.640488810 0.640563830 0.558499220 0.679507080 0.620839200 0.473334020 0.614798460 0.625610680 0.306426580 0.549937570 0.572949440 0.563812810 0.530488160 0.542318380 0.459635400 0.534419110 0.630794120 0.477558600 0.593796510 0.826573100 0.456077120 0.596623930 0.781705550 0.558368280 0.562437740 0.752081370 0.470350980 0.645872560 0.752306200 0.292253640 0.690072660 0.802245560 0.501139750 0.646834220 0.417592540 0.337400090 0.674596820 0.402268060 0.489044180 0.528692040 0.289239530 0.396698870 0.562278540 0.364100860 0.284264560 0.528126570 0.416470440 0.565569860 0.548108260 0.297642890 0.570555030 0.607006610 0.434531490 0.660775620 0.627602680 0.356654740 0.658933150 0.630028410 0.269545010 0.282075430 0.614947660 0.220604080 0.367416690 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) 0.21572596 0.52675536 0.32694686 0.26769383 0.39655146 0.27830008 0.13745911 0.45551576 0.22821669 0.64549489 0.63956718 0.48563482 0.55023652 0.58194007 0.49149428 0.59454493 0.77614489 0.48543417 0.26961724 0.48973299 0.28511620 0.16903377 0.53521794 0.24603337 0.36095209 0.53913426 0.36114510 0.44923462 0.47408105 0.35968855 0.37527909 0.42163225 0.48603724 0.60630509 0.57578281 0.43910046 0.64224605 0.72594934 0.44061866 0.63538119 0.42236537 0.43406245 0.57042360 0.32110209 0.36365770 0.56522960 0.36703143 0.55867448 0.28218860 0.52258892 0.18716571 0.30945118 0.51028994 0.35608166 0.19352144 0.56127806 0.15184726 0.13362811 0.59621827 0.27312509 0.60210120 0.58380288 0.32935578 0.62516010 0.50040068 0.46192923 0.63806488 0.71480683 0.33019363 0.68975794 0.76733629 0.45641205 0.39531795 0.47567712 0.40284249 0.34621078 0.45964176 0.57144685 0.46829064 0.55571163 0.36168851 0.58998430 0.37048487 0.45255772 0.60061804 0.38586800 0.64541404 0.60538667 0.25838521 0.32620771 0.20409610 0.49817667 0.38543358 0.22356992 0.57760525 0.35105441 0.25671399 0.54298806 0.15657135 0.26251072 0.37352106 0.34411504 0.29940522 0.37750432 0.25150520 0.24090615 0.37954867 0.23356559 0.11092763 0.46176487 0.17819877 0.12191339 0.43785072 0.29044596 0.15982887 0.41564561 0.20464316 0.17497262 0.58422319 0.10856874 0.10523783 0.58383966 0.29917519 0.37742576 0.55898258 0.27132368 0.36000965 0.59791294 0.42250309 0.47428601 0.42320755 0.41381944 0.45201607 0.45521809 0.26314633 0.34391927 0.37255086 0.44556048 0.41497992 0.38762118 0.52494618 0.31463526 0.47618962 0.56013582 0.36226899 0.49018875 0.61522022 0.49410772 0.56801365 0.32054985 0.47274297 0.57711781 0.42270728 0.64048881 0.64056383 0.55849922 0.67950708 0.62083920 0.47333402 0.61479846 0.62561068 0.30642658 0.54993757 0.57294944 0.56381281 0.53048816 0.54231838 0.45963540 0.53441911 0.63079412 0.47755860 0.59379651 0.82657310 0.45607712 0.59662393 0.78170555 0.55836828 0.56243774 0.75208137 0.47035098 0.64587256 0.75230620 0.29225364 0.69007266 0.80224556 0.50113975 0.64683422 0.41759254 0.33740009 0.67459682 0.40226806 0.48904418 0.52869204 0.28923953 0.39669887 0.56227854 0.36410086 0.28426456 0.52812657 0.41647044 0.56556986 0.54810826 0.29764289 0.57055503 0.60700661 0.43453149 0.66077562 0.62760268 0.35665474 0.65893315 0.63002841 0.26954501 0.28207543 0.61494766 0.22060408 0.36741669 position of ions in cartesian coordinates (Angst): 6.47177880 10.53510720 4.90420290 8.03081490 7.93102920 4.17450120 4.12377330 9.11031520 3.42325035 19.36484670 12.79134360 7.28452230 16.50709560 11.63880140 7.37241420 17.83634790 15.52289780 7.28151255 8.08851720 9.79465980 4.27674300 5.07101310 10.70435880 3.69050055 10.82856270 10.78268520 5.41717650 13.47703860 9.48162100 5.39532825 11.25837270 8.43264500 7.29055860 18.18915270 11.51565620 6.58650690 19.26738150 14.51898680 6.60927990 19.06143570 8.44730740 6.51093675 17.11270800 6.42204180 5.45486550 16.95688800 7.34062860 8.38011720 8.46565800 10.45177840 2.80748565 9.28353540 10.20579880 5.34122490 5.80564320 11.22556120 2.27770890 4.00884330 11.92436540 4.09687635 18.06303600 11.67605760 4.94033670 18.75480300 10.00801360 6.92893845 19.14194640 14.29613660 4.95290445 20.69273820 15.34672580 6.84618075 11.85953850 9.51354240 6.04263735 10.38632340 9.19283520 8.57170275 14.04871920 11.11423260 5.42532765 17.69952900 7.40969740 6.78836580 18.01854120 7.71736000 9.68121060 18.16160010 5.16770420 4.89311565 6.12288300 9.96353340 5.78150370 6.70709760 11.55210500 5.26581615 7.70141970 10.85976120 2.34857025 7.87532160 7.47042120 5.16172560 8.98215660 7.55008640 3.77257800 7.22718450 7.59097340 3.50348385 3.32782890 9.23529740 2.67298155 3.65740170 8.75701440 4.35668940 4.79486610 8.31291220 3.06964740 5.24917860 11.68446380 1.62853110 3.15713490 11.67679320 4.48762785 11.32277280 11.17965160 4.06985520 10.80028950 11.95825880 6.33754635 14.22858030 8.46415100 6.20729160 13.56048210 9.10436180 3.94719495 10.31757810 7.45101720 6.68340720 12.44939760 7.75242360 7.87419270 9.43905780 9.52379240 8.40203730 10.86806970 9.80377500 9.22830330 14.82323160 11.36027300 4.80824775 14.18228910 11.54235620 6.34060920 19.21466430 12.81127660 8.37748830 20.38521240 12.41678400 7.10001030 18.44395380 12.51221360 4.59639870 16.49812710 11.45898880 8.45719215 15.91464480 10.84636760 6.89453100 16.03257330 12.61588240 7.16337900 17.81389530 16.53146200 6.84115680 17.89871790 15.63411100 8.37552420 16.87313220 15.04162740 7.05526470 19.37617680 15.04612400 4.38380460 20.70217980 16.04491120 7.51709625 19.40502660 8.35185080 5.06100135 20.23790460 8.04536120 7.33566270 15.86076120 5.78479060 5.95048305 16.86835620 7.28201720 4.26396840 15.84379710 8.32940880 8.48354790 16.44324780 5.95285780 8.55832545 18.21019830 8.69062980 9.91163430 18.82808040 7.13309480 9.88399725 18.90085230 5.39090020 4.23113145 18.44842980 4.41208160 5.51125035 -------------------------------------------------------------------------------------------------------- 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 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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 2393 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) : 0.1450024E+04 (-0.4421941E+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 = 14842.28436577 -Hartree energ DENC = -20359.48575819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14800483 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00351643 eigenvalues EBANDS = -1102.77636478 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.02371625 eV energy without entropy = 1450.02019982 energy(sigma->0) = 1450.02254410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222799E+04 (-0.1146452E+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 = 14842.28436577 -Hartree energ DENC = -20359.48575819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14800483 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05701268 eigenvalues EBANDS = -2325.62867760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.22489968 eV energy without entropy = 227.16788700 energy(sigma->0) = 227.20589545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5926136E+03 (-0.5893188E+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 = 14842.28436577 -Hartree energ DENC = -20359.48575819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14800483 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03078469 eigenvalues EBANDS = -2918.21608090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.38873162 eV energy without entropy = -365.41951631 energy(sigma->0) = -365.39899318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6779196E+02 (-0.6753786E+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 = 14842.28436577 -Hartree energ DENC = -20359.48575819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14800483 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03937151 eigenvalues EBANDS = -2986.01662381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.18068771 eV energy without entropy = -433.22005922 energy(sigma->0) = -433.19381154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1486783E+01 (-0.1484302E+01) number of electron 183.9999959 magnetization augmentation part 8.2833271 magnetization Broyden mixing: rms(total) = 0.42616E+01 rms(broyden)= 0.42592E+01 rms(prec ) = 0.44214E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -20359.48575819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14800483 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03977886 eigenvalues EBANDS = -2987.50381398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.66747052 eV energy without entropy = -434.70724938 energy(sigma->0) = -434.68073014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4577588E+02 (-0.1482619E+02) number of electron 183.9999966 magnetization augmentation part 6.3856948 magnetization Broyden mixing: rms(total) = 0.20795E+01 rms(broyden)= 0.20788E+01 rms(prec ) = 0.21177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -20787.51975637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39139196 PAW double counting = 10126.09220482 -9980.60023544 entropy T*S EENTRO = 0.04249138 eigenvalues EBANDS = -2533.82375653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.89158882 eV energy without entropy = -388.93408020 energy(sigma->0) = -388.90575261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3427307E+01 (-0.1314213E+01) number of electron 183.9999969 magnetization augmentation part 6.0965580 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2892 1.2892 1.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -20929.85169483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.53657809 PAW double counting = 15020.97267990 -14876.19770188 entropy T*S EENTRO = 0.02214132 eigenvalues EBANDS = -2395.47235629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.46428231 eV energy without entropy = -385.48642363 energy(sigma->0) = -385.47166275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1476374E+01 (-0.1835806E+00) number of electron 183.9999969 magnetization augmentation part 6.1903864 magnetization Broyden mixing: rms(total) = 0.43115E+00 rms(broyden)= 0.43108E+00 rms(prec ) = 0.45111E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 2.2491 1.0681 1.0681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21003.84888558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.52365452 PAW double counting = 17255.58631954 -17111.02421614 entropy T*S EENTRO = 0.05485930 eigenvalues EBANDS = -2323.80571168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.98790868 eV energy without entropy = -384.04276798 energy(sigma->0) = -384.00619511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5171543E+00 (-0.1629622E+00) number of electron 183.9999969 magnetization augmentation part 6.1670371 magnetization Broyden mixing: rms(total) = 0.11389E+00 rms(broyden)= 0.11372E+00 rms(prec ) = 0.13390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3162 2.3322 1.0677 1.0677 0.7974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21086.16432853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56047622 PAW double counting = 18897.92152495 -18753.65512231 entropy T*S EENTRO = 0.02940405 eigenvalues EBANDS = -2244.68878018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47075443 eV energy without entropy = -383.50015848 energy(sigma->0) = -383.48055578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7329223E-01 (-0.1625167E-01) number of electron 183.9999970 magnetization augmentation part 6.1554760 magnetization Broyden mixing: rms(total) = 0.92811E-01 rms(broyden)= 0.92745E-01 rms(prec ) = 0.10905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2027 2.2973 1.1587 0.9047 0.8264 0.8264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21106.84625595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19848997 PAW double counting = 19030.20596416 -18885.92913680 entropy T*S EENTRO = 0.03442309 eigenvalues EBANDS = -2224.58701803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39746220 eV energy without entropy = -383.43188529 energy(sigma->0) = -383.40893657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2476771E-01 (-0.1355402E-01) number of electron 183.9999969 magnetization augmentation part 6.1509923 magnetization Broyden mixing: rms(total) = 0.84713E-01 rms(broyden)= 0.84566E-01 rms(prec ) = 0.10167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 2.2305 1.4214 1.1108 1.1108 0.8934 0.3927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21116.37582259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33813585 PAW double counting = 19013.37475119 -18869.05572141 entropy T*S EENTRO = 0.04790773 eigenvalues EBANDS = -2215.22801663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37269450 eV energy without entropy = -383.42060223 energy(sigma->0) = -383.38866374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.2802607E-01 (-0.1026073E-01) number of electron 183.9999969 magnetization augmentation part 6.1515101 magnetization Broyden mixing: rms(total) = 0.98670E-01 rms(broyden)= 0.98405E-01 rms(prec ) = 0.11223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 2.0325 2.0325 1.0677 1.0677 0.7298 0.7298 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21130.84936586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56441882 PAW double counting = 18999.10169872 -18854.72797906 entropy T*S EENTRO = 0.05297453 eigenvalues EBANDS = -2201.01248694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34466843 eV energy without entropy = -383.39764296 energy(sigma->0) = -383.36232660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1256305E-01 (-0.2531454E-01) number of electron 183.9999969 magnetization augmentation part 6.1520989 magnetization Broyden mixing: rms(total) = 0.52897E-01 rms(broyden)= 0.52540E-01 rms(prec ) = 0.67101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1495 2.2830 2.2830 1.0889 1.0889 0.7395 0.7395 0.6344 0.3391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21140.74962511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73636770 PAW double counting = 18992.61496123 -18848.22012375 entropy T*S EENTRO = 0.05435692 eigenvalues EBANDS = -2191.29411373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33210538 eV energy without entropy = -383.38646230 energy(sigma->0) = -383.35022435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1430311E-01 (-0.1786467E-02) number of electron 183.9999969 magnetization augmentation part 6.1482420 magnetization Broyden mixing: rms(total) = 0.30424E-01 rms(broyden)= 0.30362E-01 rms(prec ) = 0.40974E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 2.5570 2.5570 1.1090 1.1090 0.9176 0.7037 0.7037 0.4452 0.3319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21154.09934262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96388761 PAW double counting = 18992.19166828 -18847.77263501 entropy T*S EENTRO = 0.04974936 eigenvalues EBANDS = -2178.17720125 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31780227 eV energy without entropy = -383.36755163 energy(sigma->0) = -383.33438539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2518103E-05 (-0.2560154E-02) number of electron 183.9999969 magnetization augmentation part 6.1456639 magnetization Broyden mixing: rms(total) = 0.50875E-01 rms(broyden)= 0.50728E-01 rms(prec ) = 0.58752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1783 2.9032 2.6093 1.1504 1.1504 1.0317 0.8621 0.8621 0.4318 0.4318 0.3502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21165.11082959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11917986 PAW double counting = 18978.88642859 -18834.44528168 entropy T*S EENTRO = 0.05144078 eigenvalues EBANDS = -2167.34480908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31779975 eV energy without entropy = -383.36924053 energy(sigma->0) = -383.33494668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1309745E-02 (-0.1030807E-02) number of electron 183.9999969 magnetization augmentation part 6.1453243 magnetization Broyden mixing: rms(total) = 0.24393E-01 rms(broyden)= 0.24371E-01 rms(prec ) = 0.30141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2322 3.3964 2.5300 1.3386 1.3386 0.9227 0.9227 0.9534 0.8778 0.4636 0.4636 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21174.89773177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23004025 PAW double counting = 18961.43726237 -18816.98283845 entropy T*S EENTRO = 0.04980732 eigenvalues EBANDS = -2157.68172058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31910950 eV energy without entropy = -383.36891682 energy(sigma->0) = -383.33571194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1206078E-01 (-0.1144581E-02) number of electron 183.9999969 magnetization augmentation part 6.1453562 magnetization Broyden mixing: rms(total) = 0.18987E-01 rms(broyden)= 0.18856E-01 rms(prec ) = 0.22769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2347 3.6705 2.5340 1.4647 1.4647 1.0240 1.0240 0.8869 0.8869 0.5599 0.4767 0.4767 0.3471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21185.44416282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31365963 PAW double counting = 18943.84760434 -18799.38646645 entropy T*S EENTRO = 0.05159273 eigenvalues EBANDS = -2147.23946908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33117028 eV energy without entropy = -383.38276301 energy(sigma->0) = -383.34836786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6740250E-02 (-0.2788872E-03) number of electron 183.9999969 magnetization augmentation part 6.1454861 magnetization Broyden mixing: rms(total) = 0.10910E-01 rms(broyden)= 0.10903E-01 rms(prec ) = 0.13418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 4.0973 2.4303 1.9670 1.1636 1.1636 0.9712 0.9712 0.9233 0.7050 0.7050 0.4786 0.4786 0.3469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21189.61237587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33622264 PAW double counting = 18936.43902807 -18791.97641777 entropy T*S EENTRO = 0.05054963 eigenvalues EBANDS = -2143.10098860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33791053 eV energy without entropy = -383.38846016 energy(sigma->0) = -383.35476041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7245953E-02 (-0.9379109E-04) number of electron 183.9999969 magnetization augmentation part 6.1448643 magnetization Broyden mixing: rms(total) = 0.13057E-01 rms(broyden)= 0.13053E-01 rms(prec ) = 0.14938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 5.0425 2.4640 2.4640 1.2658 1.2658 1.0963 1.0059 1.0059 0.7831 0.7831 0.6350 0.4760 0.4760 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21193.66301325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36473137 PAW double counting = 18939.26924422 -18794.80673278 entropy T*S EENTRO = 0.05061195 eigenvalues EBANDS = -2139.08606937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34515649 eV energy without entropy = -383.39576844 energy(sigma->0) = -383.36202714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8803842E-02 (-0.1433928E-03) number of electron 183.9999969 magnetization augmentation part 6.1443870 magnetization Broyden mixing: rms(total) = 0.61443E-02 rms(broyden)= 0.60836E-02 rms(prec ) = 0.74039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 5.7392 2.5239 2.5239 1.5066 1.1639 1.1639 0.9232 0.9232 0.9106 0.8113 0.8113 0.5927 0.4758 0.4758 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21197.55044779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37211678 PAW double counting = 18939.97456888 -18795.51016612 entropy T*S EENTRO = 0.05015779 eigenvalues EBANDS = -2135.21626123 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35396033 eV energy without entropy = -383.40411811 energy(sigma->0) = -383.37067959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3901866E-02 (-0.5098528E-04) number of electron 183.9999969 magnetization augmentation part 6.1447917 magnetization Broyden mixing: rms(total) = 0.30403E-02 rms(broyden)= 0.30277E-02 rms(prec ) = 0.38482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 6.3338 2.9125 2.4106 1.3596 1.3596 1.2359 1.0591 1.0591 0.9090 0.9090 0.7242 0.7242 0.5889 0.4757 0.4757 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21198.61924218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36879515 PAW double counting = 18939.88498213 -18795.41904441 entropy T*S EENTRO = 0.05055287 eigenvalues EBANDS = -2134.14997712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35786219 eV energy without entropy = -383.40841506 energy(sigma->0) = -383.37471315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4193990E-02 (-0.2573266E-04) number of electron 183.9999969 magnetization augmentation part 6.1446767 magnetization Broyden mixing: rms(total) = 0.30813E-02 rms(broyden)= 0.30724E-02 rms(prec ) = 0.36425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 6.7780 3.1236 2.3683 1.5746 1.5746 1.4045 0.9201 0.9201 1.0107 1.0107 0.7810 0.7810 0.7851 0.4759 0.4759 0.3470 0.5985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21199.43058708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36482289 PAW double counting = 18942.15552935 -18797.69015845 entropy T*S EENTRO = 0.05062124 eigenvalues EBANDS = -2133.33835550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36205618 eV energy without entropy = -383.41267742 energy(sigma->0) = -383.37892993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3215814E-02 (-0.1692743E-04) number of electron 183.9999969 magnetization augmentation part 6.1446263 magnetization Broyden mixing: rms(total) = 0.17162E-02 rms(broyden)= 0.17094E-02 rms(prec ) = 0.21000E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5805 7.5913 3.9206 2.4279 2.4279 1.3483 1.3483 0.9607 0.9607 1.0556 1.0556 1.0893 0.8629 0.7499 0.7499 0.4759 0.4759 0.3470 0.6019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21199.82058498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35904304 PAW double counting = 18944.86365285 -18800.39791397 entropy T*S EENTRO = 0.05051085 eigenvalues EBANDS = -2132.94605116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36527200 eV energy without entropy = -383.41578285 energy(sigma->0) = -383.38210895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2894299E-02 (-0.1983630E-04) number of electron 183.9999969 magnetization augmentation part 6.1445427 magnetization Broyden mixing: rms(total) = 0.84812E-03 rms(broyden)= 0.84699E-03 rms(prec ) = 0.10114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6071 7.8585 4.2431 2.5318 2.5318 1.4191 1.4191 1.3616 0.9504 0.9504 1.0134 1.0134 0.9270 0.9270 0.7450 0.7450 0.6004 0.4759 0.4759 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21200.14151156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35420021 PAW double counting = 18947.42815273 -18802.96254661 entropy T*S EENTRO = 0.05051629 eigenvalues EBANDS = -2132.62304873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36816630 eV energy without entropy = -383.41868259 energy(sigma->0) = -383.38500506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6672651E-03 (-0.2772136E-05) number of electron 183.9999969 magnetization augmentation part 6.1444438 magnetization Broyden mixing: rms(total) = 0.62505E-03 rms(broyden)= 0.62393E-03 rms(prec ) = 0.73978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 8.1273 4.7584 2.6092 2.6092 1.5653 1.5653 1.1785 0.9773 0.9773 1.0130 1.0130 1.0380 1.0380 0.8139 0.7392 0.7392 0.4759 0.4759 0.3470 0.6019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21200.22048400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35447519 PAW double counting = 18946.74998670 -18802.28451997 entropy T*S EENTRO = 0.05047852 eigenvalues EBANDS = -2132.54484137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36883356 eV energy without entropy = -383.41931208 energy(sigma->0) = -383.38565973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4063552E-03 (-0.1596268E-05) number of electron 183.9999969 magnetization augmentation part 6.1444597 magnetization Broyden mixing: rms(total) = 0.59392E-03 rms(broyden)= 0.59256E-03 rms(prec ) = 0.68156E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6276 8.1936 4.9466 2.6318 2.6318 1.5847 1.5847 1.2458 1.2458 1.2762 0.9561 0.9561 0.9338 0.9338 0.7390 0.7390 0.8687 0.8111 0.4759 0.4759 0.3470 0.6025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21200.22918392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35324534 PAW double counting = 18946.19866443 -18801.73323026 entropy T*S EENTRO = 0.05051018 eigenvalues EBANDS = -2132.53531706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36923992 eV energy without entropy = -383.41975010 energy(sigma->0) = -383.38607664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1560534E-03 (-0.4490554E-06) number of electron 183.9999969 magnetization augmentation part 6.1444674 magnetization Broyden mixing: rms(total) = 0.46415E-03 rms(broyden)= 0.46408E-03 rms(prec ) = 0.52248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6544 8.2728 5.2024 2.6628 2.6628 1.9680 1.9680 1.2064 1.2064 1.0810 1.0810 1.0421 1.0421 0.9427 0.9427 0.8646 0.8646 0.7428 0.7428 0.4759 0.4759 0.3470 0.6022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21200.24716455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35319305 PAW double counting = 18945.74741808 -18801.28195701 entropy T*S EENTRO = 0.05050661 eigenvalues EBANDS = -2132.51746352 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36939597 eV energy without entropy = -383.41990258 energy(sigma->0) = -383.38623151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1309011E-03 (-0.3677367E-06) number of electron 183.9999969 magnetization augmentation part 6.1444865 magnetization Broyden mixing: rms(total) = 0.31142E-03 rms(broyden)= 0.31116E-03 rms(prec ) = 0.35482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7125 8.5614 5.7533 3.1819 2.4215 2.2383 2.2383 1.3693 1.3693 1.1539 1.1539 0.9437 0.9437 0.9987 0.9987 0.3470 0.4759 0.4759 0.7413 0.7413 0.9310 0.9310 0.8163 0.6025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21200.25583317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35278199 PAW double counting = 18945.48378980 -18801.01829736 entropy T*S EENTRO = 0.05051735 eigenvalues EBANDS = -2132.50855685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36952687 eV energy without entropy = -383.42004422 energy(sigma->0) = -383.38636599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7858513E-04 (-0.3962077E-06) number of electron 183.9999969 magnetization augmentation part 6.1444895 magnetization Broyden mixing: rms(total) = 0.22312E-03 rms(broyden)= 0.22144E-03 rms(prec ) = 0.24977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7195 8.5853 5.9122 3.3115 2.3777 2.3777 2.2655 1.4609 1.4609 1.2491 1.2491 0.9478 0.9478 1.0510 1.0510 0.3470 0.4759 0.4759 0.9658 0.9658 0.7422 0.7422 0.9191 0.7842 0.6025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21200.27376093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35294355 PAW double counting = 18945.47411862 -18801.00858358 entropy T*S EENTRO = 0.05050899 eigenvalues EBANDS = -2132.49090348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36960546 eV energy without entropy = -383.42011444 energy(sigma->0) = -383.38644178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2978819E-04 (-0.1322782E-06) number of electron 183.9999969 magnetization augmentation part 6.1444946 magnetization Broyden mixing: rms(total) = 0.14533E-03 rms(broyden)= 0.14530E-03 rms(prec ) = 0.16169E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7442 8.6877 6.2505 3.7118 2.4965 2.4509 1.9029 1.9029 1.5523 1.5523 0.9487 0.9487 1.0946 1.0946 0.9934 0.9934 1.0781 0.3470 0.4759 0.4759 0.7417 0.7417 0.8911 0.8911 0.6025 0.7775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21200.28035682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35301257 PAW double counting = 18945.62308985 -18801.15758567 entropy T*S EENTRO = 0.05050730 eigenvalues EBANDS = -2132.48437384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36963524 eV energy without entropy = -383.42014255 energy(sigma->0) = -383.38647101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1698814E-04 (-0.8126941E-07) number of electron 183.9999969 magnetization augmentation part 6.1444867 magnetization Broyden mixing: rms(total) = 0.62582E-04 rms(broyden)= 0.62268E-04 rms(prec ) = 0.71859E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7769 8.7214 6.5528 4.0211 2.5121 2.5121 2.2037 2.2037 1.5019 1.5019 1.2508 1.1493 1.1493 0.9485 0.9485 1.0151 1.0151 0.3470 0.4759 0.4759 0.9770 0.9770 0.7419 0.7419 0.6025 0.8655 0.7873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21200.28496583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35307782 PAW double counting = 18945.61604011 -18801.15057652 entropy T*S EENTRO = 0.05050733 eigenvalues EBANDS = -2132.47980652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36965223 eV energy without entropy = -383.42015956 energy(sigma->0) = -383.38648801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1178432E-04 (-0.5024593E-07) number of electron 183.9999969 magnetization augmentation part 6.1444821 magnetization Broyden mixing: rms(total) = 0.91580E-04 rms(broyden)= 0.91276E-04 rms(prec ) = 0.10186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7907 8.7735 6.9063 4.4752 2.7364 2.4855 1.9945 1.9945 1.6214 1.6214 1.6740 0.3470 0.4759 0.4759 0.9488 0.9488 1.0820 1.0820 0.9976 0.9976 1.1153 0.7417 0.7417 0.6025 0.9133 0.9133 0.8957 0.7876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21200.29117169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35315073 PAW double counting = 18945.64854229 -18801.18309119 entropy T*S EENTRO = 0.05050767 eigenvalues EBANDS = -2132.47367319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36966402 eV energy without entropy = -383.42017168 energy(sigma->0) = -383.38649991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4600603E-05 (-0.2371631E-07) number of electron 183.9999969 magnetization augmentation part 6.1444821 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14842.28436577 -Hartree energ DENC = -21200.29253012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35310840 PAW double counting = 18945.61988960 -18801.15442525 entropy T*S EENTRO = 0.05050702 eigenvalues EBANDS = -2132.47228963 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36966862 eV energy without entropy = -383.42017564 energy(sigma->0) = -383.38650429 -------------------------------------------------------------------------------------------------------- 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 -57.5651 2 -57.4071 3 -57.9548 4 -57.6543 5 -57.5427 6 -58.0483 7 -93.0412 8 -93.5046 9 -93.0226 10 -92.7677 11 -92.7617 12 -93.1670 13 -93.5954 14 -93.1309 15 -92.8280 16 -92.7740 17 -79.3495 18 -79.6823 19 -80.4165 20 -80.2283 21 -79.5632 22 -79.8116 23 -80.5203 24 -80.3065 25 -71.9576 26 -72.2186 27 -72.1967 28 -71.9321 29 -72.1546 30 -72.3168 31 -41.6849 32 -41.5906 33 -43.3942 34 -41.2029 35 -41.1593 36 -41.2636 37 -41.7511 38 -41.7861 39 -41.7201 40 -44.7373 41 -44.6710 42 -39.7126 43 -39.7173 44 -39.7061 45 -39.7108 46 -39.7172 47 -39.7923 48 -42.9103 49 -42.9266 50 -42.8414 51 -42.9158 52 -41.8055 53 -41.7193 54 -43.5826 55 -41.4097 56 -41.3828 57 -41.4779 58 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-5.8631 2.00001 89 -5.3959 2.06486 90 -5.3778 2.05139 91 -5.3410 1.99056 92 -5.3095 1.89317 93 -0.8356 -0.00000 94 -0.7531 -0.00000 95 -0.3841 -0.00000 96 -0.2946 -0.00000 97 -0.1935 -0.00000 98 -0.1085 -0.00000 99 -0.0361 -0.00000 100 0.0065 -0.00000 101 0.1586 0.00000 102 0.2563 0.00000 103 0.2764 0.00000 104 0.3438 0.00000 105 0.3899 0.00000 106 0.4095 0.00000 107 0.5227 0.00000 108 0.5509 0.00000 109 0.5713 0.00000 110 0.6210 0.00000 111 0.6586 0.00000 112 0.6771 0.00000 113 0.6911 0.00000 114 0.7121 0.00000 115 0.7591 0.00000 116 0.7945 0.00000 117 0.8094 0.00000 118 0.8258 0.00000 119 0.8490 0.00000 120 0.8690 0.00000 121 0.9143 0.00000 122 0.9243 0.00000 123 0.9557 0.00000 124 1.0581 0.00000 125 1.0807 0.00000 126 1.0840 0.00000 127 1.1029 0.00000 128 1.1351 0.00000 129 1.1639 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009 -0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.650 0.003 0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.245 -3.069 0.101 0.202 -0.040 0.015 0.031 -0.007 -3.069 1.328 -0.076 -0.159 0.038 -0.008 -0.017 0.004 0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005 0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4906.30776 4303.36239 5632.60140 678.26656 -464.57467 1291.26091 Hartree 6872.86741 6436.14863 7891.27363 582.97916 -394.40335 1246.35305 E(xc) -723.87073 -724.24738 -724.02624 0.23548 -0.29310 -0.04226 Local -13769.38759-12729.05357-15492.55711 -1254.88634 837.87714 -2540.62100 n-local -65.32492 -62.32723 -64.30422 -0.19755 -0.12959 -1.74087 augment 10.89929 10.16365 10.05022 -0.33975 1.43234 -0.01191 Kinetic 2746.78054 2742.16538 2722.88058 -5.03395 20.19338 5.88313 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.9654926 -11.0253898 -11.3189871 1.0236153 0.1021472 1.0810563 in kB -1.5960343 -1.9627366 -2.0150027 0.1822237 0.0181842 0.1924493 external PRESSURE = -1.8579246 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 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.310E+02 -.107E+03 -.999E+02 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.328E+01 0.482E-04 -.249E-04 0.392E-04 0.600E+02 0.183E+03 0.278E+02 -.597E+02 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-.294E+02 -.574E+02 -.562E+02 0.307E+02 0.642E+02 0.579E+02 -.128E+01 -.683E+01 -.170E+01 -.294E-04 -.112E-03 -.150E-04 -.767E+02 0.577E+02 -.455E+02 0.823E+02 -.618E+02 0.470E+02 -.562E+01 0.413E+01 -.150E+01 -.102E-03 0.860E-04 -.118E-04 -.712E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.516E+01 -.155E+01 0.477E+01 0.167E-03 0.603E-04 -.129E-03 -.359E+02 0.837E+02 -.328E+02 0.378E+02 -.891E+02 0.371E+02 -.195E+01 0.539E+01 -.431E+01 0.658E-04 -.146E-03 0.140E-03 ----------------------------------------------------------------------------------------------- 0.369E+02 -.569E+02 -.324E+02 0.249E-12 -.242E-12 -.448E-12 -.369E+02 0.568E+02 0.324E+02 -.727E-03 0.120E-02 0.194E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.47178 10.53511 4.90420 -0.015154 0.001127 -0.009311 8.03081 7.93103 4.17450 0.000922 -0.006185 0.001255 4.12377 9.11032 3.42325 0.003735 0.003300 -0.001145 19.36485 12.79134 7.28452 0.033173 -0.031799 0.011327 16.50710 11.63880 7.37241 0.000326 0.050160 -0.024595 17.83635 15.52290 7.28151 0.005729 -0.007790 -0.002374 8.08852 9.79466 4.27674 -0.021827 -0.001216 -0.002869 5.07101 10.70436 3.69050 -0.015231 0.002680 -0.008701 10.82856 10.78269 5.41718 0.008542 -0.015372 0.004907 13.47704 9.48162 5.39533 -0.059897 -0.054056 -0.114936 11.25837 8.43265 7.29056 0.018755 0.037808 -0.007162 18.18915 11.51566 6.58651 -0.055439 -0.048327 -0.005450 19.26738 14.51899 6.60928 0.031529 -0.023873 -0.003337 19.06144 8.44731 6.51094 0.028952 0.050350 0.081388 17.11271 6.42204 5.45487 0.041988 0.045088 0.081799 16.95689 7.34063 8.38012 0.031891 0.039373 0.100469 8.46566 10.45178 2.80749 -0.007828 -0.008134 -0.015588 9.28354 10.20580 5.34122 0.000160 0.026751 0.018809 5.80564 11.22556 2.27771 -0.006577 0.008298 -0.003529 4.00884 11.92437 4.09688 -0.013285 -0.006591 0.009225 18.06304 11.67606 4.94034 -0.009510 0.015482 0.070850 18.75480 10.00801 6.92894 0.067194 0.016379 -0.002291 19.14195 14.29614 4.95290 0.011277 0.012798 0.006997 20.69274 15.34673 6.84618 0.020248 0.043165 -0.025653 11.85954 9.51354 6.04264 0.014030 0.014497 -0.056721 10.38632 9.19284 8.57170 0.020306 -0.013877 -0.022024 14.04872 11.11423 5.42533 -0.068229 -0.112037 -0.006406 17.69953 7.40970 6.78837 -0.019012 -0.068623 -0.162357 18.01854 7.71736 9.68121 0.048951 0.008094 0.033605 18.16160 5.16770 4.89312 -0.014287 0.016573 0.009904 6.12288 9.96353 5.78150 0.002819 0.000700 0.000990 6.70710 11.55210 5.26582 0.003981 -0.002248 -0.003522 7.70142 10.85976 2.34857 0.002931 -0.003834 -0.002846 7.87532 7.47042 5.16173 -0.000764 0.001422 -0.001915 8.98216 7.55009 3.77258 -0.003329 -0.001885 0.002778 7.22718 7.59097 3.50348 0.000366 -0.005909 0.000850 3.32783 9.23530 2.67298 0.003030 0.000902 -0.000371 3.65740 8.75701 4.35669 0.000846 0.002788 -0.004398 4.79487 8.31291 3.06965 -0.005680 -0.000934 -0.001464 5.24918 11.68446 1.62853 0.001469 -0.001586 0.005980 3.15713 11.67679 4.48763 0.010640 -0.007237 -0.001814 11.32277 11.17965 4.06986 -0.031327 -0.004472 0.004069 10.80029 11.95826 6.33755 -0.000955 -0.019134 -0.014034 14.22858 8.46415 6.20729 -0.002851 0.086910 -0.059343 13.56048 9.10436 3.94719 -0.061668 -0.056519 0.081512 10.31758 7.45102 6.68341 -0.029189 -0.035385 0.015482 12.44940 7.75242 7.87419 -0.020140 0.003370 0.000203 9.43906 9.52379 8.40204 0.001641 0.004220 0.010248 10.86807 9.80378 9.22830 -0.016920 -0.007119 -0.011930 14.82323 11.36027 4.80825 -0.025348 0.051711 0.000216 14.18229 11.54236 6.34061 -0.052339 0.078262 -0.124753 19.21466 12.81128 8.37749 0.080898 0.025567 0.008293 20.38521 12.41678 7.10001 0.089569 0.061567 0.036107 18.44395 12.51221 4.59640 -0.027925 -0.011377 0.018424 16.49813 11.45899 8.45719 0.094287 0.045305 -0.007817 15.91464 10.84637 6.89453 -0.078154 0.028474 0.140857 16.03257 12.61588 7.16338 0.048092 -0.168795 0.065021 17.81390 16.53146 6.84116 -0.000412 0.007929 -0.006412 17.89872 15.63411 8.37552 0.006777 -0.001407 0.000502 16.87313 15.04163 7.05526 0.001331 -0.004716 -0.004813 19.37618 15.04612 4.38380 0.002179 0.004745 -0.016881 20.70218 16.04491 7.51710 0.008272 0.037552 0.022593 19.40503 8.35185 5.06100 0.003679 -0.020959 -0.032688 20.23790 8.04536 7.33566 -0.001748 -0.023294 -0.018757 15.86076 5.78479 5.95048 -0.012284 -0.009114 0.000102 16.86836 7.28202 4.26397 -0.001920 0.007348 -0.009207 15.84380 8.32941 8.48355 -0.004710 -0.006051 -0.000940 16.44325 5.95286 8.55833 -0.006330 -0.023607 -0.004022 18.21020 8.69063 9.91163 -0.005989 -0.079244 -0.016049 18.82808 7.13309 9.88400 -0.054800 0.058241 -0.013327 18.90085 5.39090 4.23113 0.004818 0.001321 -0.011519 18.44843 4.41208 5.51125 -0.004272 -0.007550 -0.001492 ----------------------------------------------------------------------------------- total drift: -0.019452 -0.034303 -0.014707 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3696686169 eV energy without entropy= -383.4201756379 energy(sigma->0) = -383.38650429 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.499 0.013 2.184 5 0.673 1.509 0.017 2.200 6 0.671 1.504 0.017 2.193 7 0.667 0.961 0.334 1.962 8 0.672 0.958 0.318 1.948 9 0.678 0.960 0.265 1.903 10 0.680 0.983 0.237 1.899 11 0.679 0.981 0.235 1.895 12 0.667 0.966 0.339 1.971 13 0.672 0.961 0.319 1.952 14 0.674 0.966 0.275 1.915 15 0.679 0.979 0.234 1.893 16 0.680 0.981 0.237 1.898 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.979 0.004 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.201 25 0.974 2.194 0.006 3.174 26 0.964 2.233 0.014 3.211 27 0.970 2.227 0.014 3.211 28 0.975 2.195 0.006 3.175 29 0.961 2.239 0.014 3.214 30 0.964 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.151 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 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 33.11 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 721.403 User time (sec): 650.635 System time (sec): 70.767 Elapsed time (sec): 724.027 Maximum memory used (kb): 1302840. Average memory used (kb): N/A Minor page faults: 385074 Major page faults: 0 Voluntary context switches: 12860