vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:56:04 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 0.364 0.561 0.413- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.359 0.449 0.558- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.456 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.627 0.632 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.595 0.537 0.502- 57 1.10 55 1.10 56 1.10 12 1.87 6 0.640 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.341 0.534 0.524- 17 1.65 18 1.66 2 1.87 1 1.88 8 0.425 0.572 0.408- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.235 0.537 0.558- 43 1.49 42 1.50 18 1.63 25 1.75 10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.216 0.391 0.517- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.621 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.578 0.444 0.247- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.645 0.341 0.316- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.354 0.591 0.599- 33 0.98 7 1.65 18 0.285 0.533 0.517- 9 1.63 7 1.66 19 0.438 0.607 0.507- 40 0.97 8 1.69 20 0.438 0.624 0.325- 41 0.98 8 1.67 21 0.534 0.606 0.382- 54 0.99 12 1.67 22 0.585 0.505 0.320- 12 1.64 14 1.64 23 0.567 0.735 0.375- 61 0.97 13 1.68 24 0.649 0.769 0.317- 62 0.97 13 1.66 25 0.215 0.459 0.592- 9 1.75 10 1.75 11 1.76 26 0.210 0.413 0.406- 49 1.02 48 1.02 11 1.72 27 0.143 0.490 0.720- 51 1.02 50 1.02 10 1.73 28 0.591 0.366 0.290- 14 1.73 16 1.76 15 1.76 29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72 30 0.523 0.267 0.227- 71 1.02 72 1.02 15 1.72 31 0.354 0.525 0.361- 1 1.10 32 0.348 0.609 0.396- 1 1.11 33 0.384 0.610 0.590- 17 0.98 34 0.351 0.411 0.509- 2 1.10 35 0.344 0.435 0.622- 2 1.10 36 0.396 0.448 0.568- 2 1.10 37 0.492 0.501 0.391- 3 1.10 38 0.447 0.467 0.331- 3 1.10 39 0.450 0.456 0.449- 3 1.10 40 0.469 0.621 0.514- 19 0.97 41 0.470 0.625 0.314- 20 0.98 42 0.233 0.581 0.638- 9 1.50 43 0.206 0.565 0.486- 9 1.49 44 0.186 0.378 0.714- 10 1.49 45 0.225 0.480 0.765- 10 1.49 46 0.259 0.355 0.523- 11 1.49 47 0.178 0.347 0.544- 11 1.49 48 0.237 0.427 0.370- 26 1.02 49 0.182 0.436 0.384- 26 1.02 50 0.142 0.539 0.735- 27 1.02 51 0.115 0.476 0.686- 27 1.02 52 0.660 0.613 0.369- 4 1.10 53 0.626 0.632 0.276- 4 1.11 54 0.537 0.655 0.377- 21 0.99 55 0.627 0.511 0.505- 5 1.10 56 0.569 0.502 0.523- 5 1.10 57 0.596 0.578 0.552- 5 1.10 58 0.634 0.790 0.522- 6 1.10 59 0.675 0.726 0.513- 6 1.10 60 0.621 0.707 0.552- 6 1.10 61 0.556 0.781 0.372- 23 0.97 62 0.667 0.805 0.342- 24 0.97 63 0.531 0.442 0.219- 14 1.49 64 0.608 0.460 0.170- 14 1.49 65 0.567 0.259 0.375- 15 1.49 66 0.510 0.348 0.357- 15 1.49 67 0.655 0.347 0.413- 16 1.49 68 0.649 0.269 0.288- 16 1.49 69 0.700 0.428 0.295- 29 1.02 70 0.689 0.390 0.197- 29 1.02 71 0.501 0.290 0.186- 30 1.02 72 0.541 0.231 0.193- 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) 0.363870090 0.561047070 0.412923670 0.359408360 0.449240860 0.558212120 0.456444090 0.491199000 0.393845670 0.627085280 0.631631980 0.350104690 0.594964010 0.537132610 0.502490240 0.639533600 0.737133150 0.503822660 0.340649090 0.534485760 0.523558310 0.425492910 0.571762360 0.408459100 0.235221980 0.537208400 0.557702100 0.192975730 0.450831460 0.699444910 0.215988120 0.391456040 0.516943480 0.584187790 0.569108870 0.387560100 0.621388130 0.720083900 0.386618500 0.578233090 0.444205320 0.247412000 0.547169890 0.309826100 0.314140040 0.645384200 0.340769360 0.315762040 0.353638750 0.591170480 0.599483220 0.285394560 0.532611510 0.516564000 0.438302080 0.606927290 0.507423120 0.438111800 0.623665700 0.325397760 0.534240780 0.605662370 0.382137910 0.584692420 0.504705260 0.320422010 0.566526100 0.734877410 0.375122670 0.649174300 0.769430040 0.316756840 0.215431300 0.459087690 0.592004750 0.209888110 0.412655010 0.406486230 0.142517370 0.489831890 0.719649740 0.590804920 0.366144890 0.290447380 0.686419490 0.387007110 0.264602800 0.523282690 0.266747710 0.227134450 0.353813630 0.525346800 0.360557850 0.348217810 0.609408560 0.395854810 0.383515400 0.609564920 0.589920590 0.350727330 0.410633430 0.508935510 0.343709260 0.435410790 0.621937860 0.395773610 0.447992800 0.568214050 0.492445620 0.501109960 0.390718560 0.446944240 0.467112250 0.330697750 0.450311320 0.455768210 0.448531210 0.469150300 0.621079550 0.513521360 0.470123490 0.624881850 0.313884410 0.233410750 0.581406640 0.638011530 0.206257410 0.565354880 0.486158520 0.186293540 0.377757770 0.713705790 0.224502920 0.479999870 0.765453270 0.259244360 0.354898580 0.522724910 0.178412300 0.346789470 0.543518820 0.236911720 0.427288260 0.370461700 0.181919780 0.436023030 0.384323380 0.141779050 0.539467870 0.734594590 0.114513980 0.476098630 0.686046310 0.660440840 0.613252440 0.368867540 0.626268180 0.632374850 0.276442800 0.536691250 0.654782920 0.377492570 0.627066260 0.510594010 0.505157430 0.568830860 0.501628610 0.522741680 0.595875720 0.577667160 0.552023300 0.634267810 0.789895390 0.521998670 0.675123950 0.725723380 0.513193490 0.620551490 0.706582240 0.551570050 0.556075660 0.780707600 0.372208410 0.667052710 0.805142220 0.341837190 0.530603280 0.442265730 0.218724970 0.607511300 0.460281050 0.170034750 0.567151080 0.259046750 0.375208420 0.510359370 0.347854060 0.357297000 0.654640240 0.346885790 0.413323480 0.649173750 0.269344480 0.287637230 0.699682490 0.427775630 0.294943670 0.689389460 0.389935070 0.197247660 0.501063090 0.289956410 0.186102920 0.540704680 0.231199730 0.193093070 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) 0.36387009 0.56104707 0.41292367 0.35940836 0.44924086 0.55821212 0.45644409 0.49119900 0.39384567 0.62708528 0.63163198 0.35010469 0.59496401 0.53713261 0.50249024 0.63953360 0.73713315 0.50382266 0.34064909 0.53448576 0.52355831 0.42549291 0.57176236 0.40845910 0.23522198 0.53720840 0.55770210 0.19297573 0.45083146 0.69944491 0.21598812 0.39145604 0.51694348 0.58418779 0.56910887 0.38756010 0.62138813 0.72008390 0.38661850 0.57823309 0.44420532 0.24741200 0.54716989 0.30982610 0.31414004 0.64538420 0.34076936 0.31576204 0.35363875 0.59117048 0.59948322 0.28539456 0.53261151 0.51656400 0.43830208 0.60692729 0.50742312 0.43811180 0.62366570 0.32539776 0.53424078 0.60566237 0.38213791 0.58469242 0.50470526 0.32042201 0.56652610 0.73487741 0.37512267 0.64917430 0.76943004 0.31675684 0.21543130 0.45908769 0.59200475 0.20988811 0.41265501 0.40648623 0.14251737 0.48983189 0.71964974 0.59080492 0.36614489 0.29044738 0.68641949 0.38700711 0.26460280 0.52328269 0.26674771 0.22713445 0.35381363 0.52534680 0.36055785 0.34821781 0.60940856 0.39585481 0.38351540 0.60956492 0.58992059 0.35072733 0.41063343 0.50893551 0.34370926 0.43541079 0.62193786 0.39577361 0.44799280 0.56821405 0.49244562 0.50110996 0.39071856 0.44694424 0.46711225 0.33069775 0.45031132 0.45576821 0.44853121 0.46915030 0.62107955 0.51352136 0.47012349 0.62488185 0.31388441 0.23341075 0.58140664 0.63801153 0.20625741 0.56535488 0.48615852 0.18629354 0.37775777 0.71370579 0.22450292 0.47999987 0.76545327 0.25924436 0.35489858 0.52272491 0.17841230 0.34678947 0.54351882 0.23691172 0.42728826 0.37046170 0.18191978 0.43602303 0.38432338 0.14177905 0.53946787 0.73459459 0.11451398 0.47609863 0.68604631 0.66044084 0.61325244 0.36886754 0.62626818 0.63237485 0.27644280 0.53669125 0.65478292 0.37749257 0.62706626 0.51059401 0.50515743 0.56883086 0.50162861 0.52274168 0.59587572 0.57766716 0.55202330 0.63426781 0.78989539 0.52199867 0.67512395 0.72572338 0.51319349 0.62055149 0.70658224 0.55157005 0.55607566 0.78070760 0.37220841 0.66705271 0.80514222 0.34183719 0.53060328 0.44226573 0.21872497 0.60751130 0.46028105 0.17003475 0.56715108 0.25904675 0.37520842 0.51035937 0.34785406 0.35729700 0.65464024 0.34688579 0.41332348 0.64917375 0.26934448 0.28763723 0.69968249 0.42777563 0.29494367 0.68938946 0.38993507 0.19724766 0.50106309 0.28995641 0.18610292 0.54070468 0.23119973 0.19309307 position of ions in cartesian coordinates (Angst): 10.91610270 11.22094140 6.19385505 10.78225080 8.98481720 8.37318180 13.69332270 9.82398000 5.90768505 18.81255840 12.63263960 5.25157035 17.84892030 10.74265220 7.53735360 19.18600800 14.74266300 7.55733990 10.21947270 10.68971520 7.85337465 12.76478730 11.43524720 6.12688650 7.05665940 10.74416800 8.36553150 5.78927190 9.01662920 10.49167365 6.47964360 7.82912080 7.75415220 17.52563370 11.38217740 5.81340150 18.64164390 14.40167800 5.79927750 17.34699270 8.88410640 3.71118000 16.41509670 6.19652200 4.71210060 19.36152600 6.81538720 4.73643060 10.60916250 11.82340960 8.99224830 8.56183680 10.65223020 7.74846000 13.14906240 12.13854580 7.61134680 13.14335400 12.47331400 4.88096640 16.02722340 12.11324740 5.73206865 17.54077260 10.09410520 4.80633015 16.99578300 14.69754820 5.62684005 19.47522900 15.38860080 4.75135260 6.46293900 9.18175380 8.88007125 6.29664330 8.25310020 6.09729345 4.27552110 9.79663780 10.79474610 17.72414760 7.32289780 4.35671070 20.59258470 7.74014220 3.96904200 15.69848070 5.33495420 3.40701675 10.61440890 10.50693600 5.40836775 10.44653430 12.18817120 5.93782215 11.50546200 12.19129840 8.84880885 10.52181990 8.21266860 7.63403265 10.31127780 8.70821580 9.32906790 11.87320830 8.95985600 8.52321075 14.77336860 10.02219920 5.86077840 13.40832720 9.34224500 4.96046625 13.50933960 9.11536420 6.72796815 14.07450900 12.42159100 7.70282040 14.10370470 12.49763700 4.70826615 7.00232250 11.62813280 9.57017295 6.18772230 11.30709760 7.29237780 5.58880620 7.55515540 10.70558685 6.73508760 9.59999740 11.48179905 7.77733080 7.09797160 7.84087365 5.35236900 6.93578940 8.15278230 7.10735160 8.54576520 5.55692550 5.45759340 8.72046060 5.76485070 4.25337150 10.78935740 11.01891885 3.43541940 9.52197260 10.29069465 19.81322520 12.26504880 5.53301310 18.78804540 12.64749700 4.14664200 16.10073750 13.09565840 5.66238855 18.81198780 10.21188020 7.57736145 17.06492580 10.03257220 7.84112520 17.87627160 11.55334320 8.28034950 19.02803430 15.79790780 7.82998005 20.25371850 14.51446760 7.69790235 18.61654470 14.13164480 8.27355075 16.68226980 15.61415200 5.58312615 20.01158130 16.10284440 5.12755785 15.91809840 8.84531460 3.28087455 18.22533900 9.20562100 2.55052125 17.01453240 5.18093500 5.62812630 15.31078110 6.95708120 5.35945500 19.63920720 6.93771580 6.19985220 19.47521250 5.38688960 4.31455845 20.99047470 8.55551260 4.42415505 20.68168380 7.79870140 2.95871490 15.03189270 5.79912820 2.79154380 16.22114040 4.62399460 2.89639605 -------------------------------------------------------------------------------------------------------- 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 1508451. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2382 Maximum index for augmentation-charges 4252 (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) : 0.1511021E+04 (-0.4353150E+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 = 15955.85165124 -Hartree energ DENC = -21473.58856884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01024603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04748040 eigenvalues EBANDS = -1041.14973012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1511.02103090 eV energy without entropy = 1510.97355050 energy(sigma->0) = 1511.00520410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1257042E+04 (-0.1180052E+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 = 15955.85165124 -Hartree energ DENC = -21473.58856884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01024603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05134876 eigenvalues EBANDS = -2298.19556544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 253.97906394 eV energy without entropy = 253.92771518 energy(sigma->0) = 253.96194769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6083161E+03 (-0.6046495E+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 = 15955.85165124 -Hartree energ DENC = -21473.58856884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01024603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02637696 eigenvalues EBANDS = -2906.48664625 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.33698867 eV energy without entropy = -354.36336563 energy(sigma->0) = -354.34578099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7874230E+02 (-0.7839997E+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 = 15955.85165124 -Hartree energ DENC = -21473.58856884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01024603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03328371 eigenvalues EBANDS = -2985.23584865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.07928432 eV energy without entropy = -433.11256803 energy(sigma->0) = -433.09037889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1857418E+01 (-0.1854132E+01) number of electron 183.9999965 magnetization augmentation part 8.2840315 magnetization Broyden mixing: rms(total) = 0.42584E+01 rms(broyden)= 0.42559E+01 rms(prec ) = 0.44178E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -21473.58856884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.01024603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03362806 eigenvalues EBANDS = -2987.09361130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.93670262 eV energy without entropy = -434.97033068 energy(sigma->0) = -434.94791198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4578725E+02 (-0.1484917E+02) number of electron 183.9999975 magnetization augmentation part 6.4046741 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -21898.60732950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.27608100 PAW double counting = 10126.34914132 -9980.84948690 entropy T*S EENTRO = 0.04297039 eigenvalues EBANDS = -2536.45418953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.14945639 eV energy without entropy = -389.19242678 energy(sigma->0) = -389.16377986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3454295E+01 (-0.1259262E+01) number of electron 183.9999976 magnetization augmentation part 6.1068975 magnetization Broyden mixing: rms(total) = 0.10361E+01 rms(broyden)= 0.10359E+01 rms(prec ) = 0.10609E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2905 1.2905 1.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22038.87367098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.48837456 PAW double counting = 15052.42629653 -14907.66254549 entropy T*S EENTRO = 0.04619538 eigenvalues EBANDS = -2400.21316789 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.69516106 eV energy without entropy = -385.74135644 energy(sigma->0) = -385.71055952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1412528E+01 (-0.2038503E+00) number of electron 183.9999976 magnetization augmentation part 6.2056278 magnetization Broyden mixing: rms(total) = 0.42190E+00 rms(broyden)= 0.42185E+00 rms(prec ) = 0.44050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4878 2.3031 1.0802 1.0802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22109.72429917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.42131250 PAW double counting = 17254.93591148 -17110.38837321 entropy T*S EENTRO = 0.03187348 eigenvalues EBANDS = -2331.65241470 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.28263278 eV energy without entropy = -384.31450627 energy(sigma->0) = -384.29325728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5650555E+00 (-0.7546377E-01) number of electron 183.9999976 magnetization augmentation part 6.1749434 magnetization Broyden mixing: rms(total) = 0.12076E+00 rms(broyden)= 0.12049E+00 rms(prec ) = 0.14015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 2.3169 1.0545 1.0545 0.8383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22193.95092686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.71760786 PAW double counting = 18961.11285134 -18816.88239851 entropy T*S EENTRO = 0.04410458 eigenvalues EBANDS = -2250.85217251 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71757726 eV energy without entropy = -383.76168185 energy(sigma->0) = -383.73227879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3719288E-01 (-0.4943592E-01) number of electron 183.9999976 magnetization augmentation part 6.1646711 magnetization Broyden mixing: rms(total) = 0.80491E-01 rms(broyden)= 0.80250E-01 rms(prec ) = 0.97069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 2.2580 1.4243 1.0349 1.0349 0.5497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22208.94967804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10073813 PAW double counting = 19007.13999358 -18862.87779375 entropy T*S EENTRO = 0.03533868 eigenvalues EBANDS = -2236.22233981 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68038438 eV energy without entropy = -383.71572306 energy(sigma->0) = -383.69216394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.3081887E-01 (-0.2358624E-02) number of electron 183.9999975 magnetization augmentation part 6.1638009 magnetization Broyden mixing: rms(total) = 0.62839E-01 rms(broyden)= 0.62796E-01 rms(prec ) = 0.78250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 2.2466 1.4182 1.0985 1.0985 0.8870 0.7029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22223.52159807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34652531 PAW double counting = 18996.70810199 -18852.38447674 entropy T*S EENTRO = 0.03958201 eigenvalues EBANDS = -2221.93105686 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64956551 eV energy without entropy = -383.68914753 energy(sigma->0) = -383.66275952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.1687697E-01 (-0.9777122E-02) number of electron 183.9999976 magnetization augmentation part 6.1620095 magnetization Broyden mixing: rms(total) = 0.47686E-01 rms(broyden)= 0.47624E-01 rms(prec ) = 0.60827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 2.2088 2.2088 1.1134 1.1134 0.7743 0.7743 0.5346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22236.29334558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58389071 PAW double counting = 18994.00902460 -18849.65558790 entropy T*S EENTRO = 0.03976628 eigenvalues EBANDS = -2209.40979350 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63268855 eV energy without entropy = -383.67245483 energy(sigma->0) = -383.64594397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1155372E-01 (-0.4479512E-02) number of electron 183.9999976 magnetization augmentation part 6.1610785 magnetization Broyden mixing: rms(total) = 0.64733E-01 rms(broyden)= 0.64579E-01 rms(prec ) = 0.74060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 2.5344 2.5344 1.1245 1.1245 1.0009 0.6559 0.6559 0.5106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22252.61070790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84779297 PAW double counting = 18974.45321742 -18830.05291341 entropy T*S EENTRO = 0.04049848 eigenvalues EBANDS = -2193.39237922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62113483 eV energy without entropy = -383.66163330 energy(sigma->0) = -383.63463432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.7461712E-02 (-0.8340556E-02) number of electron 183.9999976 magnetization augmentation part 6.1604842 magnetization Broyden mixing: rms(total) = 0.38268E-01 rms(broyden)= 0.37957E-01 rms(prec ) = 0.45880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 2.6534 2.6534 1.0606 1.0606 0.9075 0.9075 0.7399 0.7399 0.4115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22263.38349246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00816347 PAW double counting = 18967.85724782 -18823.43124584 entropy T*S EENTRO = 0.04348292 eigenvalues EBANDS = -2182.80118585 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61367311 eV energy without entropy = -383.65715604 energy(sigma->0) = -383.62816742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3198129E-02 (-0.1589846E-02) number of electron 183.9999975 magnetization augmentation part 6.1574027 magnetization Broyden mixing: rms(total) = 0.30902E-01 rms(broyden)= 0.30734E-01 rms(prec ) = 0.37892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2561 2.9929 2.6431 1.2259 1.2259 1.0424 1.0424 0.6799 0.6799 0.6533 0.3752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22271.17145526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11540761 PAW double counting = 18961.55634238 -18817.12380832 entropy T*S EENTRO = 0.04033129 eigenvalues EBANDS = -2175.12704577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61687124 eV energy without entropy = -383.65720253 energy(sigma->0) = -383.63031500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9331856E-02 (-0.3354686E-02) number of electron 183.9999976 magnetization augmentation part 6.1575402 magnetization Broyden mixing: rms(total) = 0.23597E-01 rms(broyden)= 0.23464E-01 rms(prec ) = 0.28147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2775 3.5973 2.4846 1.2493 1.2243 1.2243 0.9678 0.9678 0.6405 0.6405 0.6797 0.3760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22280.50600384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19799347 PAW double counting = 18939.67451081 -18795.23074200 entropy T*S EENTRO = 0.04124665 eigenvalues EBANDS = -2165.89656503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62620310 eV energy without entropy = -383.66744975 energy(sigma->0) = -383.63995198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5024189E-02 (-0.3763180E-03) number of electron 183.9999976 magnetization augmentation part 6.1568340 magnetization Broyden mixing: rms(total) = 0.10260E-01 rms(broyden)= 0.10248E-01 rms(prec ) = 0.13857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 4.3008 2.4633 2.1036 0.6444 0.6444 1.0515 1.0515 1.1025 1.1025 0.9988 0.6526 0.3740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22286.61271518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25724207 PAW double counting = 18935.25392589 -18790.80550617 entropy T*S EENTRO = 0.04103017 eigenvalues EBANDS = -2159.85856089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63122729 eV energy without entropy = -383.67225746 energy(sigma->0) = -383.64490401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1350776E-01 (-0.2598910E-03) number of electron 183.9999976 magnetization augmentation part 6.1566781 magnetization Broyden mixing: rms(total) = 0.50826E-02 rms(broyden)= 0.50587E-02 rms(prec ) = 0.70963E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 5.4029 2.5925 2.4617 1.2205 1.1552 1.1552 0.6425 0.6425 1.0031 1.0031 0.8048 0.6431 0.3742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22293.70399691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28965039 PAW double counting = 18928.66099495 -18784.21103431 entropy T*S EENTRO = 0.04108755 eigenvalues EBANDS = -2152.81479356 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64473505 eV energy without entropy = -383.68582260 energy(sigma->0) = -383.65843090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7970256E-02 (-0.1522899E-03) number of electron 183.9999976 magnetization augmentation part 6.1568115 magnetization Broyden mixing: rms(total) = 0.56440E-02 rms(broyden)= 0.56261E-02 rms(prec ) = 0.66519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 5.6366 2.5769 2.5769 1.3333 1.1422 1.1422 0.6413 0.6413 0.9629 0.9629 0.7897 0.7897 0.6542 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22296.84563007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29491719 PAW double counting = 18926.93141833 -18782.48104723 entropy T*S EENTRO = 0.04165641 eigenvalues EBANDS = -2149.68737677 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65270531 eV energy without entropy = -383.69436172 energy(sigma->0) = -383.66659078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.4802666E-02 (-0.3320587E-04) number of electron 183.9999976 magnetization augmentation part 6.1564678 magnetization Broyden mixing: rms(total) = 0.45123E-02 rms(broyden)= 0.44987E-02 rms(prec ) = 0.53072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 6.2231 3.0543 2.5070 1.7577 1.1994 1.1994 0.9952 0.9952 0.6431 0.6431 0.9357 0.9357 0.8874 0.6647 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22297.63927338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29091008 PAW double counting = 18931.78579291 -18787.33552958 entropy T*S EENTRO = 0.04139317 eigenvalues EBANDS = -2148.89415801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65750797 eV energy without entropy = -383.69890114 energy(sigma->0) = -383.67130570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6155590E-02 (-0.4333078E-04) number of electron 183.9999976 magnetization augmentation part 6.1564973 magnetization Broyden mixing: rms(total) = 0.17788E-02 rms(broyden)= 0.17668E-02 rms(prec ) = 0.22781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5782 7.1284 3.3003 2.3940 2.1552 0.6432 0.6432 1.0819 1.0819 1.1276 1.1276 1.0484 0.8275 0.8275 0.8225 0.6670 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22298.62097945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28185729 PAW double counting = 18937.85935337 -18793.40804348 entropy T*S EENTRO = 0.04167534 eigenvalues EBANDS = -2147.91088347 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66366356 eV energy without entropy = -383.70533890 energy(sigma->0) = -383.67755534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1980628E-02 (-0.9172080E-05) number of electron 183.9999976 magnetization augmentation part 6.1564118 magnetization Broyden mixing: rms(total) = 0.17461E-02 rms(broyden)= 0.17439E-02 rms(prec ) = 0.20800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5904 7.3019 3.4761 2.2639 2.2639 1.3777 1.3777 0.6431 0.6431 0.9788 0.9788 1.0943 1.0943 0.8588 0.8588 0.7723 0.6791 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22298.99885901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27887440 PAW double counting = 18937.92461534 -18793.47257232 entropy T*S EENTRO = 0.04164827 eigenvalues EBANDS = -2147.53270771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66564419 eV energy without entropy = -383.70729246 energy(sigma->0) = -383.67952695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1702835E-02 (-0.9947383E-05) number of electron 183.9999976 magnetization augmentation part 6.1563083 magnetization Broyden mixing: rms(total) = 0.12273E-02 rms(broyden)= 0.12234E-02 rms(prec ) = 0.14590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6272 7.6879 3.8737 2.4618 2.4618 1.4913 1.4913 0.6431 0.6431 0.9484 0.9484 1.1070 1.0495 1.0495 0.8313 0.8313 0.7145 0.6814 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22299.08898382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27552602 PAW double counting = 18937.10725215 -18792.65514149 entropy T*S EENTRO = 0.04171594 eigenvalues EBANDS = -2147.44107267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66734703 eV energy without entropy = -383.70906297 energy(sigma->0) = -383.68125234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1087253E-02 (-0.4531112E-05) number of electron 183.9999976 magnetization augmentation part 6.1562641 magnetization Broyden mixing: rms(total) = 0.75433E-03 rms(broyden)= 0.75355E-03 rms(prec ) = 0.89565E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6453 7.9147 4.0981 2.5255 2.5255 1.8429 0.6431 0.6431 1.1655 1.1655 0.9499 0.9499 1.1522 1.1522 0.8629 0.8629 0.8778 0.8778 0.6774 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22299.19223504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27368614 PAW double counting = 18937.14848260 -18792.69621843 entropy T*S EENTRO = 0.04175076 eigenvalues EBANDS = -2147.33725715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66843428 eV energy without entropy = -383.71018504 energy(sigma->0) = -383.68235120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5357615E-03 (-0.1973628E-05) number of electron 183.9999976 magnetization augmentation part 6.1562921 magnetization Broyden mixing: rms(total) = 0.38465E-03 rms(broyden)= 0.38195E-03 rms(prec ) = 0.49633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7045 8.2927 4.9179 2.6441 2.6441 1.9545 1.2959 1.2959 1.2965 0.6431 0.6431 0.9343 0.9343 1.0345 1.0345 0.9875 0.8645 0.8645 0.7532 0.6811 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22299.22820045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27293652 PAW double counting = 18936.71372192 -18792.26144262 entropy T*S EENTRO = 0.04179886 eigenvalues EBANDS = -2147.30114111 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66897004 eV energy without entropy = -383.71076890 energy(sigma->0) = -383.68290300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.3525032E-03 (-0.1999551E-05) number of electron 183.9999976 magnetization augmentation part 6.1563172 magnetization Broyden mixing: rms(total) = 0.37503E-03 rms(broyden)= 0.37458E-03 rms(prec ) = 0.43093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7049 8.4067 5.0863 2.8057 2.5525 1.6869 1.3349 1.3349 0.6431 0.6431 1.3542 1.3542 0.9531 0.9531 1.1051 1.0500 1.0500 0.8500 0.8500 0.7321 0.6832 0.3744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22299.25120824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27233868 PAW double counting = 18936.72972383 -18792.27745887 entropy T*S EENTRO = 0.04180140 eigenvalues EBANDS = -2147.27787618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66932254 eV energy without entropy = -383.71112395 energy(sigma->0) = -383.68325634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1113528E-03 (-0.3537393E-06) number of electron 183.9999976 magnetization augmentation part 6.1563007 magnetization Broyden mixing: rms(total) = 0.18061E-03 rms(broyden)= 0.17942E-03 rms(prec ) = 0.22982E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7510 8.5679 5.5618 3.1687 2.4936 2.0112 2.0112 1.3548 1.3548 0.6431 0.6431 1.2101 1.2101 0.9450 0.9450 0.3744 0.9728 0.9728 0.8747 0.8747 0.9130 0.6834 0.7364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22299.26054622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27253571 PAW double counting = 18936.73434926 -18792.28220854 entropy T*S EENTRO = 0.04181098 eigenvalues EBANDS = -2147.26873191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66943390 eV energy without entropy = -383.71124488 energy(sigma->0) = -383.68337089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.9937166E-04 (-0.4214608E-06) number of electron 183.9999976 magnetization augmentation part 6.1562772 magnetization Broyden mixing: rms(total) = 0.23069E-03 rms(broyden)= 0.23053E-03 rms(prec ) = 0.25582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 8.5846 5.6741 3.2088 2.4381 2.2273 1.8234 1.2493 1.2493 0.6431 0.6431 0.9588 0.9588 1.2192 1.2192 0.3744 0.9966 0.9966 0.9610 0.9610 0.8543 0.8543 0.6860 0.7137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22299.27331436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27251569 PAW double counting = 18936.55319501 -18792.10109100 entropy T*S EENTRO = 0.04181677 eigenvalues EBANDS = -2147.25601220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66953327 eV energy without entropy = -383.71135004 energy(sigma->0) = -383.68347219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1628362E-04 (-0.7447764E-07) number of electron 183.9999976 magnetization augmentation part 6.1562795 magnetization Broyden mixing: rms(total) = 0.13653E-03 rms(broyden)= 0.13643E-03 rms(prec ) = 0.15772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7547 8.6975 5.9528 3.4994 2.4826 2.4826 1.4651 1.4651 1.5914 1.5914 0.6431 0.6431 0.3744 0.9468 0.9468 1.1234 1.1234 1.0407 1.0407 0.8632 0.8632 0.9281 0.9281 0.7363 0.6833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22299.27642651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27243601 PAW double counting = 18936.52970334 -18792.07755036 entropy T*S EENTRO = 0.04181344 eigenvalues EBANDS = -2147.25288231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66954955 eV energy without entropy = -383.71136299 energy(sigma->0) = -383.68348736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.3306470E-04 (-0.1990818E-06) number of electron 183.9999976 magnetization augmentation part 6.1563124 magnetization Broyden mixing: rms(total) = 0.15579E-03 rms(broyden)= 0.15553E-03 rms(prec ) = 0.16517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7377 8.7559 6.1754 3.7647 2.5341 2.5341 1.6054 1.6054 1.1989 1.1989 1.2803 1.2803 0.6431 0.6431 0.9398 0.9398 0.3744 1.0539 1.0539 0.9423 0.9423 0.8674 0.8674 0.8292 0.6837 0.7294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22299.28190174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27230054 PAW double counting = 18936.46491514 -18792.01268954 entropy T*S EENTRO = 0.04182002 eigenvalues EBANDS = -2147.24738387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66958262 eV energy without entropy = -383.71140263 energy(sigma->0) = -383.68352262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7500432E-05 (-0.4245874E-07) number of electron 183.9999976 magnetization augmentation part 6.1563124 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15955.85165124 -Hartree energ DENC = -22299.28597305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27242018 PAW double counting = 18936.48383558 -18792.03164574 entropy T*S EENTRO = 0.04181948 eigenvalues EBANDS = -2147.24340339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66959012 eV energy without entropy = -383.71140959 energy(sigma->0) = -383.68352994 -------------------------------------------------------------------------------------------------------- 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 -57.2330 2 -57.2707 3 -57.3162 4 -57.9906 5 -57.8943 6 -58.3147 7 -92.9200 8 -92.9404 9 -93.1125 10 -92.9378 11 -92.9086 12 -93.6137 13 -93.8978 14 -93.4085 15 -93.0116 16 -93.1448 17 -79.2326 18 -79.6981 19 -79.8945 20 -79.5047 21 -80.1257 22 -80.1501 23 -80.8738 24 -80.5713 25 -72.0899 26 -72.3004 27 -72.4575 28 -72.1610 29 -72.6529 30 -72.3403 31 -41.3367 32 -41.2482 33 -43.3184 34 -41.0896 35 -41.0493 36 -41.1008 37 -41.1239 38 -41.1443 39 -41.1497 40 -44.2105 41 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----------------------------------------------------------------------------------- 10.91610 11.22094 6.19386 -0.068920 0.015860 -0.017883 10.78225 8.98482 8.37318 0.036069 -0.015371 0.030238 13.69332 9.82398 5.90769 0.007806 0.018241 0.011785 18.81256 12.63264 5.25157 0.023309 0.001891 -0.010658 17.84892 10.74265 7.53735 -0.011839 0.008241 -0.019915 19.18601 14.74266 7.55734 -0.001091 -0.003184 -0.009246 10.21947 10.68972 7.85337 -0.205340 -0.055752 -0.073620 12.76479 11.43525 6.12689 -0.002818 -0.009565 0.003501 7.05666 10.74417 8.36553 -0.163234 0.004774 0.063266 5.78927 9.01663 10.49167 -0.007294 -0.004354 -0.011677 6.47964 7.82912 7.75415 -0.015189 -0.002980 -0.012548 17.52563 11.38218 5.81340 0.046789 -0.003989 0.011001 18.64164 14.40168 5.79928 0.047371 0.011324 -0.001993 17.34699 8.88411 3.71118 0.016249 -0.025085 0.039943 16.41510 6.19652 4.71210 -0.009201 -0.027276 -0.083224 19.36153 6.81539 4.73643 -0.039551 0.022821 0.006568 10.60916 11.82341 8.99225 0.011773 0.040695 0.041817 8.56184 10.65223 7.74846 0.338009 -0.005123 -0.059843 13.14906 12.13855 7.61135 -0.001562 -0.023940 -0.014023 13.14335 12.47331 4.88097 -0.001661 -0.048826 0.047479 16.02722 12.11325 5.73207 -0.034611 0.177734 -0.001775 17.54077 10.09411 4.80633 -0.017708 -0.010145 -0.030863 16.99578 14.69755 5.62684 -0.002982 -0.006363 0.004961 19.47523 15.38860 4.75135 -0.022705 -0.002630 0.001789 6.46294 9.18175 8.88007 0.009623 0.036546 -0.006822 6.29664 8.25310 6.09729 0.045028 -0.016713 0.007545 4.27552 9.79664 10.79475 0.022054 0.018983 0.008932 17.72415 7.32290 4.35671 0.019995 0.027367 0.021357 20.59258 7.74014 3.96904 -0.006968 -0.015724 0.001220 15.69848 5.33495 3.40702 -0.014784 -0.041124 -0.077260 10.61441 10.50694 5.40837 0.010857 -0.000459 0.013328 10.44653 12.18817 5.93782 0.021082 -0.020295 0.009641 11.50546 12.19130 8.84881 0.013538 0.007343 0.001370 10.52182 8.21267 7.63403 -0.007141 -0.002105 -0.014565 10.31128 8.70822 9.32907 -0.004340 0.003803 -0.004461 11.87321 8.95986 8.52321 -0.028651 -0.001286 -0.003267 14.77337 10.02220 5.86078 -0.062938 -0.045986 0.012248 13.40833 9.34224 4.96047 -0.029346 -0.038956 0.008452 13.50934 9.11536 6.72797 -0.034990 -0.011817 -0.018645 14.07451 12.42159 7.70282 0.004087 -0.038549 0.005761 14.10370 12.49764 4.70827 -0.028310 -0.075959 -0.036843 7.00232 11.62813 9.57017 0.003634 0.002632 -0.001184 6.18772 11.30710 7.29238 -0.004834 -0.000646 0.000918 5.58881 7.55516 10.70559 0.004625 -0.002297 0.001158 6.73509 9.60000 11.48180 0.012658 0.009469 0.005511 7.77733 7.09797 7.84087 0.011426 -0.003497 -0.000380 5.35237 6.93579 8.15278 -0.004245 0.005027 0.000194 7.10735 8.54577 5.55693 -0.013688 -0.002505 0.008664 5.45759 8.72046 5.76485 -0.026223 0.022016 -0.010390 4.25337 10.78936 11.01892 0.000611 -0.013739 -0.006239 3.43542 9.52197 10.29069 -0.007482 -0.001022 -0.003987 19.81323 12.26505 5.53301 0.037516 0.006106 -0.004903 18.78805 12.64750 4.14664 0.001786 0.000153 0.005312 16.10074 13.09566 5.66239 0.108338 -0.005913 0.022338 18.81199 10.21188 7.57736 0.009270 -0.011934 0.016651 17.06493 10.03257 7.84113 -0.005256 0.006402 -0.003638 17.87627 11.55334 8.28035 -0.003756 0.014544 0.012962 19.02803 15.79791 7.82998 -0.000576 0.007387 0.002625 20.25372 14.51447 7.69790 -0.000120 -0.000481 -0.000509 18.61654 14.13164 8.27355 -0.002599 -0.002813 0.003178 16.68227 15.61415 5.58313 -0.014398 0.017884 -0.002607 20.01158 16.10284 5.12756 0.001091 0.006704 -0.001261 15.91810 8.84531 3.28087 -0.003095 0.006092 -0.002017 18.22534 9.20562 2.55052 -0.002437 0.010340 -0.004985 17.01453 5.18094 5.62813 0.002369 0.006725 0.011678 15.31078 6.95708 5.35946 0.001369 0.003669 0.008244 19.63921 6.93772 6.19985 0.003917 0.001845 -0.008164 19.47521 5.38689 4.31456 0.010218 0.005918 0.000332 20.99047 8.55551 4.42416 0.016130 0.018208 0.005029 20.68168 7.79870 2.95871 0.000416 0.007026 -0.011728 15.03189 5.79913 2.79154 0.051409 -0.029671 0.056226 16.22114 4.62399 2.89640 -0.038536 0.074304 0.057898 ----------------------------------------------------------------------------------- total drift: -0.022514 -0.030537 0.005781 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6695901169 eV energy without entropy= -383.7114095928 energy(sigma->0) = -383.68352994 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.494 0.013 2.178 2 0.672 1.504 0.017 2.194 3 0.672 1.506 0.017 2.195 4 0.671 1.495 0.013 2.179 5 0.672 1.506 0.017 2.195 6 0.671 1.505 0.017 2.193 7 0.667 0.956 0.330 1.953 8 0.673 0.958 0.314 1.945 9 0.673 0.968 0.278 1.919 10 0.679 0.982 0.236 1.896 11 0.680 0.981 0.237 1.897 12 0.665 0.958 0.336 1.958 13 0.672 0.959 0.317 1.948 14 0.672 0.964 0.277 1.912 15 0.678 0.982 0.237 1.897 16 0.679 0.978 0.239 1.895 17 1.245 2.947 0.011 4.203 18 1.233 2.979 0.004 4.217 19 1.244 2.944 0.010 4.198 20 1.247 2.938 0.011 4.197 21 1.244 2.949 0.010 4.202 22 1.230 2.989 0.004 4.223 23 1.240 2.956 0.010 4.206 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.962 2.240 0.014 3.215 27 0.965 2.231 0.014 3.209 28 0.974 2.197 0.006 3.176 29 0.959 2.244 0.014 3.217 30 0.962 2.237 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 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 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.159 42 0.152 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 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 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 0.160 0.004 0.000 0.164 72 0.160 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.79 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508451. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7973. 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): 312.448 User time (sec): 307.378 System time (sec): 5.070 Elapsed time (sec): 312.554 Maximum memory used (kb): 2932560. Average memory used (kb): N/A Minor page faults: 243282 Major page faults: 0 Voluntary context switches: 3987