vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 01:27:40 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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.86 7 1.88 2 0.375 0.417 0.570- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.465 0.515 0.412- 39 1.09 37 1.10 38 1.10 8 1.84 4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.518 0.394 0.464- 55 1.09 57 1.10 56 1.10 12 1.85 6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.416 0.571 0.418- 20 1.66 19 1.68 3 1.84 1 1.86 9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.576 0.389 0.426- 21 1.65 22 1.65 5 1.85 4 1.88 13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.510 0.459- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.347 0.553 0.610- 33 0.98 7 1.65 18 0.290 0.470 0.527- 9 1.64 7 1.65 19 0.419 0.613 0.515- 40 0.97 8 1.68 20 0.417 0.621 0.330- 41 0.97 8 1.66 21 0.605 0.341 0.494- 54 0.98 12 1.65 22 0.597 0.466 0.430- 14 1.65 12 1.65 23 0.579 0.229 0.385- 61 0.97 13 1.68 24 0.593 0.231 0.210- 62 0.97 13 1.67 25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76 26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72 27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73 28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.76 29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72 30 0.685 0.639 0.633- 72 1.02 71 1.02 15 1.72 31 0.362 0.485 0.374- 1 1.10 32 0.337 0.563 0.401- 1 1.10 33 0.370 0.585 0.597- 17 0.98 34 0.372 0.376 0.522- 2 1.10 35 0.362 0.399 0.634- 2 1.10 36 0.411 0.428 0.578- 2 1.10 37 0.498 0.539 0.413- 3 1.10 38 0.464 0.482 0.353- 3 1.10 39 0.464 0.482 0.470- 3 1.09 40 0.444 0.642 0.525- 19 0.97 41 0.446 0.628 0.303- 20 0.97 42 0.232 0.522 0.635- 9 1.49 43 0.213 0.503 0.480- 9 1.49 44 0.170 0.321 0.689- 10 1.49 45 0.205 0.417 0.762- 10 1.49 46 0.280 0.306 0.550- 11 1.49 47 0.201 0.274 0.545- 11 1.49 48 0.262 0.364 0.383- 26 1.02 49 0.207 0.350 0.377- 26 1.02 50 0.135 0.489 0.697- 27 1.02 51 0.112 0.435 0.624- 27 1.02 52 0.560 0.389 0.262- 4 1.10 53 0.615 0.362 0.289- 4 1.10 54 0.602 0.294 0.476- 21 0.98 55 0.500 0.425 0.416- 5 1.09 56 0.515 0.420 0.529- 5 1.10 57 0.499 0.347 0.466- 5 1.10 58 0.493 0.204 0.262- 6 1.10 59 0.493 0.282 0.203- 6 1.10 60 0.482 0.280 0.320- 6 1.10 61 0.582 0.181 0.382- 23 0.97 62 0.580 0.227 0.152- 24 0.97 63 0.663 0.482 0.540- 14 1.49 64 0.673 0.510 0.382- 14 1.49 65 0.605 0.681 0.603- 15 1.49 66 0.616 0.566 0.658- 15 1.49 67 0.552 0.644 0.415- 16 1.50 68 0.619 0.714 0.425- 16 1.49 69 0.596 0.588 0.267- 29 1.02 70 0.644 0.630 0.273- 29 1.02 71 0.706 0.602 0.651- 30 1.02 72 0.702 0.678 0.606- 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) 0.362139160 0.525712660 0.423559290 0.375004030 0.416578900 0.569970750 0.465056330 0.514669030 0.411652930 0.579682200 0.357098130 0.308172010 0.517747350 0.394048260 0.464188740 0.502721840 0.257460470 0.266792080 0.343308380 0.492504550 0.534653710 0.416344600 0.570519610 0.418402500 0.238077350 0.476098590 0.557246650 0.182437420 0.393102860 0.680571000 0.234065770 0.327387580 0.524693080 0.576205250 0.389243940 0.425808010 0.563622530 0.268040740 0.290403630 0.641042250 0.510387200 0.458994530 0.632097990 0.619288120 0.596444940 0.601730020 0.645272780 0.406996790 0.346627060 0.552758780 0.609850880 0.290454930 0.470414590 0.526645060 0.418887520 0.612675940 0.515265000 0.417069730 0.620593560 0.329828460 0.605063070 0.340929770 0.493804200 0.597253240 0.465597720 0.430295160 0.578918100 0.229398830 0.384640720 0.593326400 0.231155020 0.210479430 0.218468470 0.397402550 0.588701290 0.235290460 0.339705450 0.411070910 0.134897690 0.441399760 0.673419910 0.625597150 0.591487100 0.486076450 0.612856990 0.625945780 0.297343240 0.684928090 0.639160440 0.632875190 0.362028090 0.485263800 0.373509090 0.337161650 0.562601100 0.401489040 0.370389980 0.584954460 0.596803090 0.371665620 0.375553060 0.521521410 0.362337030 0.398500150 0.634485380 0.410712230 0.427529720 0.578287690 0.497874820 0.538847830 0.412573570 0.463674120 0.482250580 0.352547030 0.464140970 0.482388360 0.470355310 0.444495050 0.641517790 0.524673540 0.446207880 0.627500620 0.303091160 0.232344520 0.521804800 0.635226920 0.212608890 0.502720730 0.479524130 0.169566520 0.321418060 0.688715190 0.205485700 0.417477830 0.762442780 0.279993010 0.305739900 0.549631040 0.200926940 0.274015230 0.545043870 0.261709450 0.363805660 0.383202290 0.206803290 0.350478810 0.377148930 0.134732440 0.489018150 0.697121630 0.112245820 0.435477410 0.623595480 0.560166660 0.388928970 0.262440250 0.614922260 0.362276750 0.288519530 0.602033110 0.294019390 0.476059070 0.500495340 0.424843120 0.415646320 0.514909350 0.419654160 0.529101320 0.499269480 0.346712420 0.465893830 0.493395340 0.204339160 0.262171610 0.493447400 0.281580640 0.203412800 0.482306320 0.280293840 0.319595710 0.581606530 0.181055640 0.382431660 0.580115800 0.227043580 0.151779180 0.663162730 0.481767690 0.539660220 0.672840040 0.510152610 0.382339970 0.604613590 0.681352730 0.602957890 0.615774940 0.566341840 0.657994840 0.551940540 0.644425600 0.414611640 0.618686800 0.714161230 0.425062930 0.596496550 0.587604110 0.267316740 0.644397350 0.629583700 0.273154810 0.706315230 0.601849350 0.650583690 0.701911230 0.678237040 0.605517190 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) 0.36213916 0.52571266 0.42355929 0.37500403 0.41657890 0.56997075 0.46505633 0.51466903 0.41165293 0.57968220 0.35709813 0.30817201 0.51774735 0.39404826 0.46418874 0.50272184 0.25746047 0.26679208 0.34330838 0.49250455 0.53465371 0.41634460 0.57051961 0.41840250 0.23807735 0.47609859 0.55724665 0.18243742 0.39310286 0.68057100 0.23406577 0.32738758 0.52469308 0.57620525 0.38924394 0.42580801 0.56362253 0.26804074 0.29040363 0.64104225 0.51038720 0.45899453 0.63209799 0.61928812 0.59644494 0.60173002 0.64527278 0.40699679 0.34662706 0.55275878 0.60985088 0.29045493 0.47041459 0.52664506 0.41888752 0.61267594 0.51526500 0.41706973 0.62059356 0.32982846 0.60506307 0.34092977 0.49380420 0.59725324 0.46559772 0.43029516 0.57891810 0.22939883 0.38464072 0.59332640 0.23115502 0.21047943 0.21846847 0.39740255 0.58870129 0.23529046 0.33970545 0.41107091 0.13489769 0.44139976 0.67341991 0.62559715 0.59148710 0.48607645 0.61285699 0.62594578 0.29734324 0.68492809 0.63916044 0.63287519 0.36202809 0.48526380 0.37350909 0.33716165 0.56260110 0.40148904 0.37038998 0.58495446 0.59680309 0.37166562 0.37555306 0.52152141 0.36233703 0.39850015 0.63448538 0.41071223 0.42752972 0.57828769 0.49787482 0.53884783 0.41257357 0.46367412 0.48225058 0.35254703 0.46414097 0.48238836 0.47035531 0.44449505 0.64151779 0.52467354 0.44620788 0.62750062 0.30309116 0.23234452 0.52180480 0.63522692 0.21260889 0.50272073 0.47952413 0.16956652 0.32141806 0.68871519 0.20548570 0.41747783 0.76244278 0.27999301 0.30573990 0.54963104 0.20092694 0.27401523 0.54504387 0.26170945 0.36380566 0.38320229 0.20680329 0.35047881 0.37714893 0.13473244 0.48901815 0.69712163 0.11224582 0.43547741 0.62359548 0.56016666 0.38892897 0.26244025 0.61492226 0.36227675 0.28851953 0.60203311 0.29401939 0.47605907 0.50049534 0.42484312 0.41564632 0.51490935 0.41965416 0.52910132 0.49926948 0.34671242 0.46589383 0.49339534 0.20433916 0.26217161 0.49344740 0.28158064 0.20341280 0.48230632 0.28029384 0.31959571 0.58160653 0.18105564 0.38243166 0.58011580 0.22704358 0.15177918 0.66316273 0.48176769 0.53966022 0.67284004 0.51015261 0.38233997 0.60461359 0.68135273 0.60295789 0.61577494 0.56634184 0.65799484 0.55194054 0.64442560 0.41461164 0.61868680 0.71416123 0.42506293 0.59649655 0.58760411 0.26731674 0.64439735 0.62958370 0.27315481 0.70631523 0.60184935 0.65058369 0.70191123 0.67823704 0.60551719 position of ions in cartesian coordinates (Angst): 10.86417480 10.51425320 6.35338935 11.25012090 8.33157800 8.54956125 13.95168990 10.29338060 6.17479395 17.39046600 7.14196260 4.62258015 15.53242050 7.88096520 6.96283110 15.08165520 5.14920940 4.00188120 10.29925140 9.85009100 8.01980565 12.49033800 11.41039220 6.27603750 7.14232050 9.52197180 8.35869975 5.47312260 7.86205720 10.20856500 7.02197310 6.54775160 7.87039620 17.28615750 7.78487880 6.38712015 16.90867590 5.36081480 4.35605445 19.23126750 10.20774400 6.88491795 18.96293970 12.38576240 8.94667410 18.05190060 12.90545560 6.10495185 10.39881180 11.05517560 9.14776320 8.71364790 9.40829180 7.89967590 12.56662560 12.25351880 7.72897500 12.51209190 12.41187120 4.94742690 18.15189210 6.81859540 7.40706300 17.91759720 9.31195440 6.45442740 17.36754300 4.58797660 5.76961080 17.79979200 4.62310040 3.15719145 6.55405410 7.94805100 8.83051935 7.05871380 6.79410900 6.16606365 4.04693070 8.82799520 10.10129865 18.76791450 11.82974200 7.29114675 18.38570970 12.51891560 4.46014860 20.54784270 12.78320880 9.49312785 10.86084270 9.70527600 5.60263635 10.11484950 11.25202200 6.02233560 11.11169940 11.69908920 8.95204635 11.14996860 7.51106120 7.82282115 10.87011090 7.97000300 9.51728070 12.32136690 8.55059440 8.67431535 14.93624460 10.77695660 6.18860355 13.91022360 9.64501160 5.28820545 13.92422910 9.64776720 7.05532965 13.33485150 12.83035580 7.87010310 13.38623640 12.55001240 4.54636740 6.97033560 10.43609600 9.52840380 6.37826670 10.05441460 7.19286195 5.08699560 6.42836120 10.33072785 6.16457100 8.34955660 11.43664170 8.39979030 6.11479800 8.24446560 6.02780820 5.48030460 8.17565805 7.85128350 7.27611320 5.74803435 6.20409870 7.00957620 5.65723395 4.04197320 9.78036300 10.45682445 3.36737460 8.70954820 9.35393220 16.80499980 7.77857940 3.93660375 18.44766780 7.24553500 4.32779295 18.06099330 5.88038780 7.14088605 15.01486020 8.49686240 6.23469480 15.44728050 8.39308320 7.93651980 14.97808440 6.93424840 6.98840745 14.80186020 4.08678320 3.93257415 14.80342200 5.63161280 3.05119200 14.46918960 5.60587680 4.79393565 17.44819590 3.62111280 5.73647490 17.40347400 4.54087160 2.27668770 19.89488190 9.63535380 8.09490330 20.18520120 10.20305220 5.73509955 18.13840770 13.62705460 9.04436835 18.47324820 11.32683680 9.86992260 16.55821620 12.88851200 6.21917460 18.56060400 14.28322460 6.37594395 17.89489650 11.75208220 4.00975110 19.33192050 12.59167400 4.09732215 21.18945690 12.03698700 9.75875535 21.05733690 13.56474080 9.08275785 -------------------------------------------------------------------------------------------------------- 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 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2387 Maximum index for augmentation-charges 4253 (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) : 0.1509618E+04 (-0.4356181E+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 = 15733.21220157 -Hartree energ DENC = -21247.40021510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32403593 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00224048 eigenvalues EBANDS = -1046.36558076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.61815336 eV energy without entropy = 1509.62039383 energy(sigma->0) = 1509.61890018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1256558E+04 (-0.1178990E+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 = 15733.21220157 -Hartree energ DENC = -21247.40021510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32403593 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01732307 eigenvalues EBANDS = -2302.94342803 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.05986963 eV energy without entropy = 253.04254656 energy(sigma->0) = 253.05409527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6106001E+03 (-0.6061418E+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 = 15733.21220157 -Hartree energ DENC = -21247.40021510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32403593 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02256098 eigenvalues EBANDS = -2913.54880777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.54027220 eV energy without entropy = -357.56283318 energy(sigma->0) = -357.54779253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7536689E+02 (-0.7502184E+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 = 15733.21220157 -Hartree energ DENC = -21247.40021510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32403593 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03026945 eigenvalues EBANDS = -2988.92340135 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.90715732 eV energy without entropy = -432.93742676 energy(sigma->0) = -432.91724713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1725807E+01 (-0.1722815E+01) number of electron 184.0000036 magnetization augmentation part 8.2873121 magnetization Broyden mixing: rms(total) = 0.42705E+01 rms(broyden)= 0.42680E+01 rms(prec ) = 0.44304E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -21247.40021510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.32403593 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03037937 eigenvalues EBANDS = -2990.64931791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.63296395 eV energy without entropy = -434.66334332 energy(sigma->0) = -434.64309040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4603046E+02 (-0.1495797E+02) number of electron 184.0000033 magnetization augmentation part 6.3945167 magnetization Broyden mixing: rms(total) = 0.20866E+01 rms(broyden)= 0.20858E+01 rms(prec ) = 0.21245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 1.1519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -21673.26690077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.61171262 PAW double counting = 10145.93892557 -10000.45364411 entropy T*S EENTRO = 0.04185446 eigenvalues EBANDS = -2538.92835424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.60249930 eV energy without entropy = -388.64435376 energy(sigma->0) = -388.61645079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3531368E+01 (-0.1242156E+01) number of electron 184.0000034 magnetization augmentation part 6.1043593 magnetization Broyden mixing: rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01 rms(prec ) = 0.10659E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 1.2920 1.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -21813.88691607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.82301586 PAW double counting = 15082.89261711 -14938.13488468 entropy T*S EENTRO = 0.04301967 eigenvalues EBANDS = -2402.26189056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.07113150 eV energy without entropy = -385.11415117 energy(sigma->0) = -385.08547139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1416685E+01 (-0.2441490E+00) number of electron 184.0000035 magnetization augmentation part 6.1979931 magnetization Broyden mixing: rms(total) = 0.42862E+00 rms(broyden)= 0.42855E+00 rms(prec ) = 0.44695E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.2656 1.0759 1.0759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -21885.10923117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.82444235 PAW double counting = 17341.17793978 -17196.64128111 entropy T*S EENTRO = 0.02633075 eigenvalues EBANDS = -2333.38655423 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65444647 eV energy without entropy = -383.68077722 energy(sigma->0) = -383.66322339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5384388E+00 (-0.8570383E-01) number of electron 184.0000035 magnetization augmentation part 6.1685025 magnetization Broyden mixing: rms(total) = 0.11651E+00 rms(broyden)= 0.11631E+00 rms(prec ) = 0.13635E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.3046 1.1063 0.9630 0.9630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -21965.09750604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.94836165 PAW double counting = 19007.92465765 -18863.68812391 entropy T*S EENTRO = 0.02639000 eigenvalues EBANDS = -2256.68369415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11600763 eV energy without entropy = -383.14239763 energy(sigma->0) = -383.12480430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.5877225E-01 (-0.3179128E-01) number of electron 184.0000035 magnetization augmentation part 6.1597811 magnetization Broyden mixing: rms(total) = 0.82688E-01 rms(broyden)= 0.82474E-01 rms(prec ) = 0.98298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2552 2.2505 1.3758 1.0328 1.0328 0.5842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -21982.37644515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45652593 PAW double counting = 19093.11172985 -18948.84465850 entropy T*S EENTRO = 0.03699605 eigenvalues EBANDS = -2239.89529073 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05723538 eV energy without entropy = -383.09423143 energy(sigma->0) = -383.06956740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2868460E-01 (-0.3811687E-02) number of electron 184.0000035 magnetization augmentation part 6.1562619 magnetization Broyden mixing: rms(total) = 0.59691E-01 rms(broyden)= 0.59667E-01 rms(prec ) = 0.74245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 2.2507 1.5245 1.1954 1.1954 0.9500 0.7171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -21995.23516959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70722142 PAW double counting = 19082.36857318 -18938.04959696 entropy T*S EENTRO = 0.04225018 eigenvalues EBANDS = -2227.31573619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02855079 eV energy without entropy = -383.07080097 energy(sigma->0) = -383.04263418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.3862636E-02 (-0.2321779E-01) number of electron 184.0000035 magnetization augmentation part 6.1543651 magnetization Broyden mixing: rms(total) = 0.10565E+00 rms(broyden)= 0.10529E+00 rms(prec ) = 0.12109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 2.3485 2.3485 1.1520 1.1520 0.9691 0.5240 0.5240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22013.30201519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06280931 PAW double counting = 19088.08179175 -18943.71066543 entropy T*S EENTRO = 0.04127660 eigenvalues EBANDS = -2209.65179236 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02468815 eV energy without entropy = -383.06596475 energy(sigma->0) = -383.03844702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2320559E-01 (-0.1927350E-01) number of electron 184.0000035 magnetization augmentation part 6.1546538 magnetization Broyden mixing: rms(total) = 0.36978E-01 rms(broyden)= 0.36285E-01 rms(prec ) = 0.45653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 2.4309 2.4309 1.1578 1.1578 0.9949 0.5515 0.5090 0.5090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22025.62373805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26413089 PAW double counting = 19066.18929600 -18921.77317976 entropy T*S EENTRO = 0.03976065 eigenvalues EBANDS = -2197.55165945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00148256 eV energy without entropy = -383.04124321 energy(sigma->0) = -383.01473611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1976938E-02 (-0.1569061E-02) number of electron 184.0000035 magnetization augmentation part 6.1528702 magnetization Broyden mixing: rms(total) = 0.21306E-01 rms(broyden)= 0.21262E-01 rms(prec ) = 0.30644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2459 2.7262 2.7262 1.0527 1.0527 0.9970 0.9970 0.6030 0.6030 0.4556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22031.10056083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34946113 PAW double counting = 19062.95723752 -18918.53447683 entropy T*S EENTRO = 0.04002822 eigenvalues EBANDS = -2192.16905587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00345950 eV energy without entropy = -383.04348772 energy(sigma->0) = -383.01680224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.5001027E-02 (-0.2029815E-02) number of electron 184.0000035 magnetization augmentation part 6.1512454 magnetization Broyden mixing: rms(total) = 0.31419E-01 rms(broyden)= 0.31330E-01 rms(prec ) = 0.37265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2392 3.2026 2.5399 1.1227 1.1227 1.0507 0.9846 0.9846 0.5047 0.5047 0.3749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22041.46468563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48742258 PAW double counting = 19040.04900325 -18895.60701111 entropy T*S EENTRO = 0.03860319 eigenvalues EBANDS = -2181.96569998 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00846053 eV energy without entropy = -383.04706371 energy(sigma->0) = -383.02132826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6059577E-02 (-0.1792631E-02) number of electron 184.0000035 magnetization augmentation part 6.1503656 magnetization Broyden mixing: rms(total) = 0.17671E-01 rms(broyden)= 0.17508E-01 rms(prec ) = 0.22413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2518 3.3942 2.4681 1.3447 1.3447 0.9662 0.9662 1.0485 0.8766 0.4948 0.4948 0.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22047.99635803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55946882 PAW double counting = 19029.69628014 -18885.24890332 entropy T*S EENTRO = 0.04050831 eigenvalues EBANDS = -2175.51942319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01452010 eV energy without entropy = -383.05502842 energy(sigma->0) = -383.02802287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1014327E-01 (-0.2468056E-03) number of electron 184.0000035 magnetization augmentation part 6.1497009 magnetization Broyden mixing: rms(total) = 0.91462E-02 rms(broyden)= 0.91206E-02 rms(prec ) = 0.12894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3487 4.0781 2.5222 2.0100 1.2721 1.0511 1.0511 0.9932 0.9224 0.9224 0.4929 0.4929 0.3765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22053.68222971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60552465 PAW double counting = 19025.99323919 -18881.54718880 entropy T*S EENTRO = 0.03936838 eigenvalues EBANDS = -2169.88728425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.02466338 eV energy without entropy = -383.06403176 energy(sigma->0) = -383.03778617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1244380E-01 (-0.2495575E-03) number of electron 184.0000035 magnetization augmentation part 6.1500110 magnetization Broyden mixing: rms(total) = 0.93378E-02 rms(broyden)= 0.93260E-02 rms(prec ) = 0.11267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4314 5.1618 2.5529 2.3853 1.0492 1.0492 1.2351 1.1088 1.1088 0.7927 0.7927 0.4974 0.4974 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22060.55696229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63812271 PAW double counting = 19014.37081865 -18869.92161782 entropy T*S EENTRO = 0.03995814 eigenvalues EBANDS = -2163.06133373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.03710718 eV energy without entropy = -383.07706532 energy(sigma->0) = -383.05042656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6709421E-02 (-0.9951852E-04) number of electron 184.0000035 magnetization augmentation part 6.1499000 magnetization Broyden mixing: rms(total) = 0.48459E-02 rms(broyden)= 0.48352E-02 rms(prec ) = 0.59709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 5.5987 2.4982 2.4982 1.3061 1.3061 1.1706 1.0874 1.0874 0.8666 0.8666 0.7229 0.4962 0.4962 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22063.79768328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65383746 PAW double counting = 19013.34461404 -18868.89451606 entropy T*S EENTRO = 0.03954269 eigenvalues EBANDS = -2159.84351860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04381660 eV energy without entropy = -383.08335929 energy(sigma->0) = -383.05699750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6319498E-02 (-0.4367161E-04) number of electron 184.0000035 magnetization augmentation part 6.1494756 magnetization Broyden mixing: rms(total) = 0.40487E-02 rms(broyden)= 0.40225E-02 rms(prec ) = 0.48555E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5207 6.3027 2.9268 2.4200 1.4660 1.4660 1.0778 1.0778 1.1927 0.9507 0.9507 0.8054 0.8054 0.4959 0.4959 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22064.91228020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65089202 PAW double counting = 19018.32955253 -18873.87867876 entropy T*S EENTRO = 0.03917867 eigenvalues EBANDS = -2158.73270752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05013610 eV energy without entropy = -383.08931477 energy(sigma->0) = -383.06319566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4674197E-02 (-0.2013076E-04) number of electron 184.0000035 magnetization augmentation part 6.1495980 magnetization Broyden mixing: rms(total) = 0.31487E-02 rms(broyden)= 0.31474E-02 rms(prec ) = 0.37057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5976 7.1457 3.2924 2.3467 2.0051 1.3501 1.1017 1.1017 1.1169 1.1169 0.9056 0.9056 0.9739 0.8316 0.4960 0.4960 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22065.68437407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64307824 PAW double counting = 19021.19029418 -18876.73870524 entropy T*S EENTRO = 0.03921519 eigenvalues EBANDS = -2157.95822576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05481030 eV energy without entropy = -383.09402549 energy(sigma->0) = -383.06788203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3729043E-02 (-0.2176345E-04) number of electron 184.0000035 magnetization augmentation part 6.1496084 magnetization Broyden mixing: rms(total) = 0.13048E-02 rms(broyden)= 0.12979E-02 rms(prec ) = 0.15894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6317 7.4569 3.7624 2.3075 2.3075 1.3403 1.3403 1.0797 1.0797 1.1262 1.1262 0.8952 0.8952 0.8268 0.8268 0.4960 0.4960 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22066.07540683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63703404 PAW double counting = 19023.34638778 -18878.89416283 entropy T*S EENTRO = 0.03932440 eigenvalues EBANDS = -2157.56562306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05853934 eV energy without entropy = -383.09786374 energy(sigma->0) = -383.07164747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1479609E-02 (-0.6597894E-05) number of electron 184.0000035 magnetization augmentation part 6.1494424 magnetization Broyden mixing: rms(total) = 0.78238E-03 rms(broyden)= 0.78005E-03 rms(prec ) = 0.96876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6535 7.7290 4.0287 2.4085 2.4085 1.5150 1.5150 1.1582 1.1582 1.0670 1.0670 0.8825 0.8825 0.8722 0.8722 0.8301 0.4960 0.4960 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22066.18168339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63475956 PAW double counting = 19023.82102610 -18879.36906830 entropy T*S EENTRO = 0.03934835 eigenvalues EBANDS = -2157.45830843 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06001895 eV energy without entropy = -383.09936730 energy(sigma->0) = -383.07313506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.7784873E-03 (-0.3020714E-05) number of electron 184.0000035 magnetization augmentation part 6.1494199 magnetization Broyden mixing: rms(total) = 0.62730E-03 rms(broyden)= 0.62645E-03 rms(prec ) = 0.74142E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7202 8.1999 4.6230 2.5788 2.5788 1.6513 1.6513 1.0886 1.0886 1.2460 1.1114 1.1114 0.8983 0.8983 0.8679 0.8608 0.8608 0.4960 0.4960 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22066.20137125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63289573 PAW double counting = 19022.73292004 -18878.28089067 entropy T*S EENTRO = 0.03936361 eigenvalues EBANDS = -2157.43762206 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06079743 eV energy without entropy = -383.10016104 energy(sigma->0) = -383.07391864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.5046032E-03 (-0.2212320E-05) number of electron 184.0000035 magnetization augmentation part 6.1494693 magnetization Broyden mixing: rms(total) = 0.34285E-03 rms(broyden)= 0.34258E-03 rms(prec ) = 0.41624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7306 8.4051 4.9033 2.5885 2.5885 1.7801 1.7801 1.1551 1.1551 1.3123 1.0451 1.0451 1.0246 1.0246 0.9016 0.9016 0.8166 0.8166 0.4960 0.4960 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22066.23139220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63230347 PAW double counting = 19022.27627583 -18877.82422005 entropy T*S EENTRO = 0.03936772 eigenvalues EBANDS = -2157.40754398 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06130204 eV energy without entropy = -383.10066976 energy(sigma->0) = -383.07442461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1708438E-03 (-0.9246408E-06) number of electron 184.0000035 magnetization augmentation part 6.1495289 magnetization Broyden mixing: rms(total) = 0.37746E-03 rms(broyden)= 0.37717E-03 rms(prec ) = 0.42214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7273 8.5581 5.1198 2.6635 2.6635 1.5756 1.5756 1.1267 1.1267 1.3556 1.3556 1.1273 1.1273 1.1852 0.9071 0.9071 0.8611 0.8611 0.8088 0.4960 0.4960 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22066.23092533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63200026 PAW double counting = 19022.11251313 -18877.66053027 entropy T*S EENTRO = 0.03937203 eigenvalues EBANDS = -2157.40780987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06147288 eV energy without entropy = -383.10084492 energy(sigma->0) = -383.07459689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.8415209E-04 (-0.2937035E-06) number of electron 184.0000035 magnetization augmentation part 6.1495119 magnetization Broyden mixing: rms(total) = 0.24423E-03 rms(broyden)= 0.24415E-03 rms(prec ) = 0.28638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7427 8.6637 5.3979 3.0316 2.4852 1.8274 1.8274 1.2245 1.2245 1.2881 1.2881 1.1103 1.1103 1.0787 0.9948 0.9948 0.8967 0.8967 0.8149 0.8149 0.4960 0.4960 0.3762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22066.23006384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63207848 PAW double counting = 19022.05710445 -18877.60512331 entropy T*S EENTRO = 0.03937385 eigenvalues EBANDS = -2157.40883382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06155703 eV energy without entropy = -383.10093088 energy(sigma->0) = -383.07468165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.5701974E-04 (-0.3505163E-06) number of electron 184.0000035 magnetization augmentation part 6.1494703 magnetization Broyden mixing: rms(total) = 0.21314E-03 rms(broyden)= 0.21299E-03 rms(prec ) = 0.23904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7483 8.7029 5.6388 3.1434 2.5109 1.9427 1.9427 1.1944 1.1944 1.4646 1.2472 1.2472 1.2402 1.0758 1.0758 0.4960 0.4960 0.3762 0.9085 0.9085 0.8630 0.8630 0.8395 0.8395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22066.22992670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63227029 PAW double counting = 19022.11464575 -18877.66266447 entropy T*S EENTRO = 0.03936691 eigenvalues EBANDS = -2157.40921300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06161405 eV energy without entropy = -383.10098096 energy(sigma->0) = -383.07473636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3691757E-04 (-0.1294722E-06) number of electron 184.0000035 magnetization augmentation part 6.1494743 magnetization Broyden mixing: rms(total) = 0.73195E-04 rms(broyden)= 0.72739E-04 rms(prec ) = 0.94549E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7928 8.8456 5.9255 3.6130 2.5236 2.5236 1.8220 1.8220 1.2669 1.2669 1.2166 1.2166 1.2573 0.3762 0.4960 0.4960 1.0577 1.0577 0.9188 0.9188 0.9246 0.9246 0.9173 0.8198 0.8198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22066.22766853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63217111 PAW double counting = 19022.11041621 -18877.65847549 entropy T*S EENTRO = 0.03935853 eigenvalues EBANDS = -2157.41135997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06165097 eV energy without entropy = -383.10100950 energy(sigma->0) = -383.07477048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.2662574E-04 (-0.1957164E-06) number of electron 184.0000035 magnetization augmentation part 6.1494951 magnetization Broyden mixing: rms(total) = 0.19824E-03 rms(broyden)= 0.19804E-03 rms(prec ) = 0.20868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7618 8.8722 6.0480 3.8328 2.5493 2.5493 1.7852 1.7852 1.1633 1.1633 1.1601 1.1601 1.2465 0.3762 0.4960 0.4960 1.0579 1.0579 0.9488 0.9488 0.8860 0.8860 0.9458 0.9458 0.8424 0.8424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22066.22547076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63212928 PAW double counting = 19022.12321235 -18877.67126023 entropy T*S EENTRO = 0.03935269 eigenvalues EBANDS = -2157.41354809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06167760 eV energy without entropy = -383.10103029 energy(sigma->0) = -383.07479516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5669393E-05 (-0.3662668E-07) number of electron 184.0000035 magnetization augmentation part 6.1494951 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15733.21220157 -Hartree energ DENC = -22066.22467101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63217129 PAW double counting = 19022.13715079 -18877.68518446 entropy T*S EENTRO = 0.03935418 eigenvalues EBANDS = -2157.41441122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06168327 eV energy without entropy = -383.10103745 energy(sigma->0) = -383.07480133 -------------------------------------------------------------------------------------------------------- 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 -57.6343 2 -57.5510 3 -57.8128 4 -57.7283 5 -57.4201 6 -58.0574 7 -93.1928 8 -93.4034 9 -93.3042 10 -93.0182 11 -92.9717 12 -93.1982 13 -93.6189 14 -93.3302 15 -93.0492 16 -93.2223 17 -79.4864 18 -79.9298 19 -80.4142 20 -80.1261 21 -79.5261 22 -79.9922 23 -80.5272 24 -80.3023 25 -72.1844 26 -72.3640 27 -72.5086 28 -72.1876 29 -72.6927 30 -72.3960 31 -41.7449 32 -41.6919 33 -43.5355 34 -41.3637 35 -41.3071 36 -41.3915 37 -41.7756 38 -41.8671 39 -41.7805 40 -44.7440 41 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0.262E-04 -.408E-04 0.254E+02 -.380E+02 0.163E+01 -.283E+02 0.380E+02 -.140E+01 0.298E+01 0.552E-02 -.237E+00 0.338E-04 -.432E-05 0.194E-05 -.229E+02 -.655E+02 0.737E+00 0.239E+02 0.683E+02 -.206E+00 -.102E+01 -.286E+01 -.543E+00 -.144E-04 -.601E-04 0.587E-05 0.180E+02 0.312E+02 0.668E+02 -.216E+02 -.367E+02 -.701E+02 0.355E+01 0.539E+01 0.326E+01 0.235E-04 0.727E-04 0.504E-04 -.902E+02 -.259E+02 0.536E+02 0.970E+02 0.265E+02 -.563E+02 -.671E+01 -.603E+00 0.264E+01 -.108E-03 -.787E-05 0.606E-04 -.792E+02 0.412E+02 -.379E+02 0.836E+02 -.463E+02 0.398E+02 -.447E+01 0.520E+01 -.197E+01 -.210E-03 0.152E-03 -.852E-04 -.679E+02 -.731E+02 0.137E+02 0.714E+02 0.785E+02 -.165E+02 -.355E+01 -.553E+01 0.278E+01 -.184E-03 -.213E-03 0.715E-04 ----------------------------------------------------------------------------------------------- -.416E+02 0.201E+02 0.929E+02 -.213E-12 0.483E-12 0.995E-13 0.416E+02 -.201E+02 -.929E+02 0.313E-02 0.201E-02 0.286E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.86417 10.51425 6.35339 0.024736 0.084518 -0.013596 11.25012 8.33158 8.54956 0.000131 -0.004388 -0.000154 13.95169 10.29338 6.17479 -0.150613 0.140529 0.006769 17.39047 7.14196 4.62258 0.057627 -0.033901 0.013533 15.53242 7.88097 6.96283 0.033999 -0.095336 -0.018342 15.08166 5.14921 4.00188 -0.001884 -0.003484 0.003043 10.29925 9.85009 8.01981 0.002477 0.025517 0.006713 12.49034 11.41039 6.27604 -0.001947 0.138674 -0.068833 7.14232 9.52197 8.35870 0.021040 -0.014569 -0.006560 5.47312 7.86206 10.20857 0.000980 0.005785 0.001298 7.02197 6.54775 7.87040 -0.002897 0.002395 -0.005559 17.28616 7.78488 6.38712 -0.072509 -0.116714 0.174489 16.90868 5.36081 4.35605 0.010823 -0.010256 -0.018462 19.23127 10.20774 6.88492 0.077671 0.025939 0.029391 18.96294 12.38576 8.94667 0.090478 0.041635 0.030271 18.05190 12.90546 6.10495 0.001857 -0.000685 0.089218 10.39881 11.05518 9.14776 -0.003795 -0.002161 0.009520 8.71365 9.40829 7.89968 -0.041327 -0.009708 0.009646 12.56663 12.25352 7.72897 -0.078737 0.121241 -0.088851 12.51209 12.41187 4.94743 -0.113899 0.175345 0.023530 18.15189 6.81860 7.40706 0.319075 -0.078876 -0.074129 17.91760 9.31195 6.45443 -0.026934 -0.097024 0.005766 17.36754 4.58798 5.76961 -0.000986 0.006373 -0.001004 17.79979 4.62310 3.15719 0.005014 -0.001110 -0.007470 6.55405 7.94805 8.83052 -0.002246 -0.000308 -0.002417 7.05871 6.79411 6.16606 -0.000994 -0.003234 -0.001600 4.04693 8.82800 10.10130 0.002547 -0.002575 -0.000122 18.76791 11.82974 7.29115 -0.050561 0.018892 -0.085573 18.38571 12.51892 4.46015 -0.022032 0.005890 0.033219 20.54784 12.78321 9.49313 0.034141 -0.004297 -0.002503 10.86084 9.70528 5.60264 0.018706 0.039546 -0.004310 10.11485 11.25202 6.02234 -0.154115 -0.003802 -0.021321 11.11170 11.69909 8.95205 -0.002023 0.001070 0.006430 11.14997 7.51106 7.82282 -0.000031 -0.002176 -0.000894 10.87011 7.97000 9.51728 -0.000275 0.004993 -0.004452 12.32137 8.55059 8.67432 0.005070 -0.000940 -0.001922 14.93624 10.77696 6.18860 0.033901 0.206218 -0.024685 13.91022 9.64501 5.28821 -0.117844 0.071918 -0.071567 13.92423 9.64777 7.05533 -0.134946 0.039422 0.079221 13.33485 12.83036 7.87010 -0.027723 0.013744 0.021544 13.38624 12.55001 4.54637 -0.084676 0.036765 0.008481 6.97034 10.43610 9.52840 0.001624 -0.000991 -0.003789 6.37827 10.05441 7.19286 0.001087 0.000319 -0.004195 5.08700 6.42836 10.33073 0.000892 -0.007031 0.005430 6.16457 8.34956 11.43664 0.002225 0.004116 0.000261 8.39979 6.11480 8.24447 0.000798 -0.001702 -0.001925 6.02781 5.48030 8.17566 -0.002630 -0.003571 0.000884 7.85128 7.27611 5.74803 -0.004893 -0.001606 0.001941 6.20410 7.00958 5.65723 0.002011 0.000246 0.002083 4.04197 9.78036 10.45682 0.000969 -0.003381 -0.002895 3.36737 8.70955 9.35393 0.004991 -0.000048 0.005935 16.80500 7.77858 3.93660 0.008266 0.016039 0.052997 18.44767 7.24553 4.32779 0.067453 -0.015944 -0.083932 18.06099 5.88039 7.14089 0.084355 -0.089644 0.057702 15.01486 8.49686 6.23469 0.017150 -0.121738 -0.096828 15.44728 8.39308 7.93652 0.048163 -0.193216 -0.061316 14.97808 6.93425 6.98841 0.228365 -0.214496 0.172576 14.80186 4.08678 3.93257 0.008758 0.002399 0.002416 14.80342 5.63161 3.05119 -0.003630 0.000073 0.001890 14.46919 5.60588 4.79394 0.002811 -0.001436 0.002943 17.44820 3.62111 5.73647 0.006990 0.000434 0.000840 17.40347 4.54087 2.27669 -0.001362 -0.001396 -0.006074 19.89488 9.63535 8.09490 -0.015356 -0.005302 -0.014770 20.18520 10.20305 5.73510 -0.026740 -0.007855 0.009471 18.13841 13.62705 9.04437 -0.011935 0.006564 -0.012313 18.47325 11.32684 9.86992 -0.015936 -0.031334 0.015608 16.55822 12.88851 6.21917 0.005068 -0.000860 -0.006097 18.56060 14.28322 6.37594 -0.007705 -0.021126 -0.011895 17.89490 11.75208 4.00975 -0.044314 -0.045068 -0.038903 19.33192 12.59167 4.09732 0.072481 0.010311 -0.025588 21.18946 12.03699 9.75876 -0.045827 0.061133 -0.024132 21.05734 13.56474 9.08276 -0.031407 -0.054751 0.033922 ----------------------------------------------------------------------------------- total drift: 0.022717 -0.037339 -0.008838 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0616832665 eV energy without entropy= -383.1010374493 energy(sigma->0) = -383.07480133 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.180 2 0.672 1.505 0.017 2.194 3 0.677 1.524 0.018 2.219 4 0.672 1.493 0.013 2.179 5 0.676 1.524 0.018 2.217 6 0.672 1.504 0.017 2.192 7 0.666 0.960 0.335 1.961 8 0.674 0.971 0.323 1.968 9 0.674 0.965 0.272 1.911 10 0.678 0.982 0.237 1.897 11 0.679 0.981 0.235 1.895 12 0.669 0.968 0.340 1.977 13 0.672 0.958 0.318 1.949 14 0.674 0.966 0.272 1.912 15 0.678 0.982 0.238 1.898 16 0.679 0.978 0.238 1.895 17 1.244 2.948 0.010 4.203 18 1.233 2.980 0.004 4.217 19 1.243 2.948 0.010 4.201 20 1.246 2.941 0.011 4.198 21 1.246 2.948 0.011 4.205 22 1.236 2.971 0.005 4.212 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.237 0.014 3.215 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.163 0.002 0.000 0.165 39 0.164 0.002 0.000 0.166 40 0.154 0.006 0.000 0.160 41 0.154 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 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 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 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.156 55 0.166 0.003 0.000 0.169 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 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.83 3.05 92.00 total amount of memory used by VASP MPI-rank0 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 306.449 User time (sec): 302.013 System time (sec): 4.435 Elapsed time (sec): 306.546 Maximum memory used (kb): 2893972. Average memory used (kb): N/A Minor page faults: 259333 Major page faults: 0 Voluntary context switches: 3385