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 14:09:58 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.210 0.528 0.318- 31 1.11 32 1.11 8 1.86 7 1.88 2 0.262 0.398 0.269- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.132 0.457 0.219- 39 1.10 38 1.10 37 1.10 8 1.88 4 0.649 0.638 0.495- 53 1.10 52 1.11 13 1.86 12 1.90 5 0.552 0.580 0.492- 55 1.10 56 1.11 57 1.12 12 1.88 6 0.600 0.775 0.495- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.66 18 1.66 2 1.87 1 1.88 8 0.163 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.88 9 0.355 0.540 0.352- 43 1.49 42 1.51 18 1.66 25 1.75 10 0.445 0.476 0.354- 45 1.48 44 1.54 27 1.75 25 1.75 11 0.370 0.423 0.478- 47 1.48 46 1.49 26 1.71 25 1.77 12 0.610 0.574 0.445- 22 1.65 21 1.67 5 1.88 4 1.90 13 0.648 0.725 0.450- 24 1.66 23 1.67 4 1.86 6 1.87 14 0.641 0.421 0.443- 63 1.49 64 1.49 22 1.66 28 1.73 15 0.576 0.320 0.373- 65 1.48 66 1.48 30 1.74 28 1.76 16 0.571 0.367 0.568- 67 1.50 68 1.50 29 1.70 28 1.75 17 0.277 0.526 0.179- 33 0.99 7 1.66 18 0.304 0.510 0.348- 9 1.66 7 1.66 19 0.188 0.562 0.143- 40 0.96 8 1.68 20 0.128 0.597 0.263- 41 0.96 8 1.67 21 0.610 0.582 0.335- 54 0.99 12 1.67 22 0.630 0.499 0.471- 12 1.65 14 1.66 23 0.643 0.714 0.340- 61 0.97 13 1.67 24 0.695 0.765 0.465- 62 0.99 13 1.66 25 0.390 0.477 0.394- 10 1.75 9 1.75 11 1.77 26 0.341 0.461 0.562- 49 1.01 48 1.02 11 1.71 27 0.470 0.555 0.365- 51 1.01 50 1.07 10 1.75 28 0.596 0.369 0.462- 14 1.73 16 1.75 15 1.76 29 0.606 0.385 0.654- 69 1.02 70 1.03 16 1.70 30 0.611 0.257 0.336- 72 1.01 71 1.02 15 1.74 31 0.198 0.499 0.377- 1 1.11 32 0.218 0.579 0.342- 1 1.11 33 0.251 0.544 0.148- 17 0.99 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.242- 2 1.10 36 0.235 0.381 0.224- 2 1.10 37 0.105 0.462 0.169- 3 1.10 38 0.116 0.439 0.281- 3 1.10 39 0.155 0.417 0.195- 3 1.10 40 0.170 0.585 0.100- 19 0.96 41 0.100 0.586 0.289- 20 0.96 42 0.372 0.560 0.261- 9 1.51 43 0.355 0.599 0.413- 9 1.49 44 0.469 0.421 0.408- 10 1.54 45 0.447 0.461 0.258- 10 1.48 46 0.338 0.374 0.436- 11 1.49 47 0.409 0.389 0.516- 11 1.48 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.01 50 0.491 0.573 0.312- 27 1.07 51 0.476 0.577 0.424- 27 1.01 52 0.646 0.640 0.568- 4 1.11 53 0.683 0.618 0.482- 4 1.10 54 0.621 0.626 0.315- 21 0.99 55 0.552 0.568 0.564- 5 1.10 56 0.528 0.545 0.461- 5 1.11 57 0.538 0.632 0.484- 5 1.12 58 0.600 0.825 0.465- 6 1.10 59 0.602 0.780 0.568- 6 1.10 60 0.568 0.750 0.479- 6 1.10 61 0.651 0.751 0.302- 23 0.97 62 0.696 0.801 0.510- 24 0.99 63 0.652 0.416 0.346- 14 1.49 64 0.680 0.401 0.497- 14 1.49 65 0.534 0.288 0.406- 15 1.48 66 0.568 0.363 0.294- 15 1.48 67 0.534 0.416 0.573- 16 1.50 68 0.554 0.297 0.580- 16 1.50 69 0.613 0.433 0.670- 29 1.02 70 0.633 0.356 0.668- 29 1.03 71 0.636 0.269 0.292- 30 1.02 72 0.621 0.220 0.378- 30 1.01 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) 0.209966180 0.527775280 0.318373010 0.262092070 0.397616350 0.268732560 0.131736860 0.456575140 0.219101730 0.649003300 0.638073800 0.494958700 0.551904360 0.580155330 0.492471650 0.600324200 0.774975550 0.495043620 0.263660980 0.490697640 0.275816330 0.163416160 0.536350920 0.237118080 0.355263020 0.539859760 0.351999300 0.445246450 0.475600860 0.354421650 0.369720430 0.422566150 0.477755300 0.609729140 0.573527340 0.445300730 0.647520400 0.724570600 0.449792510 0.640902470 0.420953190 0.442623390 0.575905190 0.320102320 0.372987880 0.571209950 0.366556910 0.567585960 0.277034100 0.525611520 0.179294800 0.303723140 0.510378510 0.347502700 0.187824760 0.562149830 0.142509400 0.127718400 0.597399840 0.263047620 0.609640590 0.581689060 0.334821590 0.629601640 0.499198620 0.470925050 0.642864770 0.713896840 0.339854130 0.695179400 0.764995780 0.465428980 0.390312930 0.477086650 0.394059170 0.340846260 0.461422760 0.561663470 0.469719620 0.554613360 0.364754340 0.595604230 0.369261180 0.461653260 0.605807830 0.384711840 0.654042610 0.611251270 0.257131110 0.335965070 0.198345200 0.498866370 0.376761650 0.217719430 0.578846370 0.342448330 0.250991920 0.544095240 0.147661660 0.257090980 0.375213380 0.334906060 0.293912180 0.378964790 0.242142540 0.235334310 0.380593980 0.224371650 0.105121950 0.462412960 0.168820890 0.116293320 0.438505200 0.281363200 0.154504250 0.417083120 0.195350340 0.169673250 0.584889650 0.099576510 0.099720930 0.585912050 0.289415810 0.371774470 0.559962890 0.260987810 0.354529640 0.598786680 0.412945260 0.469360160 0.420984550 0.407937000 0.447222730 0.460588540 0.257780460 0.338394050 0.374014960 0.436175600 0.409195640 0.388972950 0.515572920 0.309034530 0.477151280 0.550870020 0.357281190 0.490653030 0.605674350 0.490598240 0.572640810 0.312468970 0.476210070 0.576909810 0.423764470 0.645963990 0.639711420 0.568374990 0.682609180 0.617906440 0.482013500 0.621127190 0.625723090 0.315281460 0.552148390 0.568467270 0.564090410 0.528112360 0.545042760 0.461079000 0.538088360 0.631626320 0.483550190 0.599563320 0.825204670 0.465176330 0.602162140 0.780364700 0.568246850 0.568464720 0.750314600 0.479280490 0.651409410 0.751404570 0.302030570 0.695810610 0.801161590 0.510463500 0.652497860 0.416379030 0.346488410 0.679981770 0.400925430 0.497441980 0.534489210 0.288179360 0.405810050 0.567962750 0.362831480 0.293737100 0.533693750 0.416167550 0.573308330 0.553611160 0.296717280 0.579616900 0.612905470 0.433127420 0.670183620 0.633272870 0.355751170 0.667850440 0.635930770 0.268729150 0.291627050 0.620834050 0.220015040 0.377556860 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) 0.20996618 0.52777528 0.31837301 0.26209207 0.39761635 0.26873256 0.13173686 0.45657514 0.21910173 0.64900330 0.63807380 0.49495870 0.55190436 0.58015533 0.49247165 0.60032420 0.77497555 0.49504362 0.26366098 0.49069764 0.27581633 0.16341616 0.53635092 0.23711808 0.35526302 0.53985976 0.35199930 0.44524645 0.47560086 0.35442165 0.36972043 0.42256615 0.47775530 0.60972914 0.57352734 0.44530073 0.64752040 0.72457060 0.44979251 0.64090247 0.42095319 0.44262339 0.57590519 0.32010232 0.37298788 0.57120995 0.36655691 0.56758596 0.27703410 0.52561152 0.17929480 0.30372314 0.51037851 0.34750270 0.18782476 0.56214983 0.14250940 0.12771840 0.59739984 0.26304762 0.60964059 0.58168906 0.33482159 0.62960164 0.49919862 0.47092505 0.64286477 0.71389684 0.33985413 0.69517940 0.76499578 0.46542898 0.39031293 0.47708665 0.39405917 0.34084626 0.46142276 0.56166347 0.46971962 0.55461336 0.36475434 0.59560423 0.36926118 0.46165326 0.60580783 0.38471184 0.65404261 0.61125127 0.25713111 0.33596507 0.19834520 0.49886637 0.37676165 0.21771943 0.57884637 0.34244833 0.25099192 0.54409524 0.14766166 0.25709098 0.37521338 0.33490606 0.29391218 0.37896479 0.24214254 0.23533431 0.38059398 0.22437165 0.10512195 0.46241296 0.16882089 0.11629332 0.43850520 0.28136320 0.15450425 0.41708312 0.19535034 0.16967325 0.58488965 0.09957651 0.09972093 0.58591205 0.28941581 0.37177447 0.55996289 0.26098781 0.35452964 0.59878668 0.41294526 0.46936016 0.42098455 0.40793700 0.44722273 0.46058854 0.25778046 0.33839405 0.37401496 0.43617560 0.40919564 0.38897295 0.51557292 0.30903453 0.47715128 0.55087002 0.35728119 0.49065303 0.60567435 0.49059824 0.57264081 0.31246897 0.47621007 0.57690981 0.42376447 0.64596399 0.63971142 0.56837499 0.68260918 0.61790644 0.48201350 0.62112719 0.62572309 0.31528146 0.55214839 0.56846727 0.56409041 0.52811236 0.54504276 0.46107900 0.53808836 0.63162632 0.48355019 0.59956332 0.82520467 0.46517633 0.60216214 0.78036470 0.56824685 0.56846472 0.75031460 0.47928049 0.65140941 0.75140457 0.30203057 0.69581061 0.80116159 0.51046350 0.65249786 0.41637903 0.34648841 0.67998177 0.40092543 0.49744198 0.53448921 0.28817936 0.40581005 0.56796275 0.36283148 0.29373710 0.53369375 0.41616755 0.57330833 0.55361116 0.29671728 0.57961690 0.61290547 0.43312742 0.67018362 0.63327287 0.35575117 0.66785044 0.63593077 0.26872915 0.29162705 0.62083405 0.22001504 0.37755686 position of ions in cartesian coordinates (Angst): 6.29898540 10.55550560 4.77559515 7.86276210 7.95232700 4.03098840 3.95210580 9.13150280 3.28652595 19.47009900 12.76147600 7.42438050 16.55713080 11.60310660 7.38707475 18.00972600 15.49951100 7.42565430 7.90982940 9.81395280 4.13724495 4.90248480 10.72701840 3.55677120 10.65789060 10.79719520 5.27998950 13.35739350 9.51201720 5.31632475 11.09161290 8.45132300 7.16632950 18.29187420 11.47054680 6.67951095 19.42561200 14.49141200 6.74688765 19.22707410 8.41906380 6.63935085 17.27715570 6.40204640 5.59481820 17.13629850 7.33113820 8.51378940 8.31102300 10.51223040 2.68942200 9.11169420 10.20757020 5.21254050 5.63474280 11.24299660 2.13764100 3.83155200 11.94799680 3.94571430 18.28921770 11.63378120 5.02232385 18.88804920 9.98397240 7.06387575 19.28594310 14.27793680 5.09781195 20.85538200 15.29991560 6.98143470 11.70938790 9.54173300 5.91088755 10.22538780 9.22845520 8.42495205 14.09158860 11.09226720 5.47131510 17.86812690 7.38522360 6.92479890 18.17423490 7.69423680 9.81063915 18.33753810 5.14262220 5.03947605 5.95035600 9.97732740 5.65142475 6.53158290 11.57692740 5.13672495 7.52975760 10.88190480 2.21492490 7.71272940 7.50426760 5.02359090 8.81736540 7.57929580 3.63213810 7.06002930 7.61187960 3.36557475 3.15365850 9.24825920 2.53231335 3.48879960 8.77010400 4.22044800 4.63512750 8.34166240 2.93025510 5.09019750 11.69779300 1.49364765 2.99162790 11.71824100 4.34123715 11.15323410 11.19925780 3.91481715 10.63588920 11.97573360 6.19417890 14.08080480 8.41969100 6.11905500 13.41668190 9.21177080 3.86670690 10.15182150 7.48029920 6.54263400 12.27586920 7.77945900 7.73359380 9.27103590 9.54302560 8.26305030 10.71843570 9.81306060 9.08511525 14.71794720 11.45281620 4.68703455 14.28630210 11.53819620 6.35646705 19.37891970 12.79422840 8.52562485 20.47827540 12.35812880 7.23020250 18.63381570 12.51446180 4.72922190 16.56445170 11.36934540 8.46135615 15.84337080 10.90085520 6.91618500 16.14265080 12.63252640 7.25325285 17.98689960 16.50409340 6.97764495 18.06486420 15.60729400 8.52370275 17.05394160 15.00629200 7.18920735 19.54228230 15.02809140 4.53045855 20.87431830 16.02323180 7.65695250 19.57493580 8.32758060 5.19732615 20.39945310 8.01850860 7.46162970 16.03467630 5.76358720 6.08715075 17.03888250 7.25662960 4.40605650 16.01081250 8.32335100 8.59962495 16.60833480 5.93434560 8.69425350 18.38716410 8.66254840 10.05275430 18.99818610 7.11502340 10.01775660 19.07792310 5.37458300 4.37440575 18.62502150 4.40030080 5.66335290 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2391 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1446765E+04 (-0.4417605E+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 = 14401.85630821 -Hartree energ DENC = -19924.98770386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75232379 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00487530 eigenvalues EBANDS = -1099.71029595 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1446.76545968 eV energy without entropy = 1446.76058438 energy(sigma->0) = 1446.76383458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1218353E+04 (-0.1143359E+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 = 14401.85630821 -Hartree energ DENC = -19924.98770386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75232379 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05977432 eigenvalues EBANDS = -2318.11788894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.41276571 eV energy without entropy = 228.35299139 energy(sigma->0) = 228.39284094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5888781E+03 (-0.5855734E+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 = 14401.85630821 -Hartree energ DENC = -19924.98770386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75232379 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03385208 eigenvalues EBANDS = -2906.97005892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.46532650 eV energy without entropy = -360.49917859 energy(sigma->0) = -360.47661053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7215857E+02 (-0.7189957E+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 = 14401.85630821 -Hartree energ DENC = -19924.98770386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75232379 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04017076 eigenvalues EBANDS = -2979.13494280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.62389171 eV energy without entropy = -432.66406247 energy(sigma->0) = -432.63728196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1633694E+01 (-0.1630658E+01) number of electron 184.0000263 magnetization augmentation part 8.2662353 magnetization Broyden mixing: rms(total) = 0.42412E+01 rms(broyden)= 0.42387E+01 rms(prec ) = 0.44008E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -19924.98770386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.75232379 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04006855 eigenvalues EBANDS = -2980.76853491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.25758603 eV energy without entropy = -434.29765458 energy(sigma->0) = -434.27094222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4553454E+02 (-0.1468318E+02) number of electron 184.0000221 magnetization augmentation part 6.3786088 magnetization Broyden mixing: rms(total) = 0.20705E+01 rms(broyden)= 0.20697E+01 rms(prec ) = 0.21087E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20351.69790568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.90768195 PAW double counting = 10087.73587548 -9942.21027422 entropy T*S EENTRO = 0.04559810 eigenvalues EBANDS = -2528.60203373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.72304430 eV energy without entropy = -388.76864240 energy(sigma->0) = -388.73824367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3414508E+01 (-0.1320511E+01) number of electron 184.0000216 magnetization augmentation part 6.0914907 magnetization Broyden mixing: rms(total) = 0.10366E+01 rms(broyden)= 0.10363E+01 rms(prec ) = 0.10617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2855 1.2855 1.2855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20493.59131547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.01557604 PAW double counting = 14934.84908533 -14790.02832962 entropy T*S EENTRO = 0.02428174 eigenvalues EBANDS = -2390.67584771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.30853589 eV energy without entropy = -385.33281763 energy(sigma->0) = -385.31662980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1465372E+01 (-0.1893512E+00) number of electron 184.0000219 magnetization augmentation part 6.1824093 magnetization Broyden mixing: rms(total) = 0.42915E+00 rms(broyden)= 0.42909E+00 rms(prec ) = 0.44822E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4831 2.2926 1.0784 1.0784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20567.13746189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.98344090 PAW double counting = 17132.67904516 -16988.07210756 entropy T*S EENTRO = 0.04288320 eigenvalues EBANDS = -2319.43697744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.84316383 eV energy without entropy = -383.88604703 energy(sigma->0) = -383.85745823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5272248E+00 (-0.1524090E+00) number of electron 184.0000218 magnetization augmentation part 6.1532464 magnetization Broyden mixing: rms(total) = 0.14115E+00 rms(broyden)= 0.14096E+00 rms(prec ) = 0.16034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 2.2777 1.1031 0.9141 0.9141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20651.40966391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.22215923 PAW double counting = 18824.55014959 -18680.24812490 entropy T*S EENTRO = 0.02652358 eigenvalues EBANDS = -2238.55499638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31593898 eV energy without entropy = -383.34246256 energy(sigma->0) = -383.32478018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6335827E-01 (-0.4093431E-01) number of electron 184.0000219 magnetization augmentation part 6.1482561 magnetization Broyden mixing: rms(total) = 0.11517E+00 rms(broyden)= 0.11496E+00 rms(prec ) = 0.13284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 2.3053 1.0612 1.0612 0.7264 0.7264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20665.62361593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.53038963 PAW double counting = 18837.10747490 -18692.76839697 entropy T*S EENTRO = 0.03688278 eigenvalues EBANDS = -2224.63332894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25258072 eV energy without entropy = -383.28946350 energy(sigma->0) = -383.26487498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3640080E-01 (-0.2193000E-01) number of electron 184.0000218 magnetization augmentation part 6.1446892 magnetization Broyden mixing: rms(total) = 0.70251E-01 rms(broyden)= 0.70044E-01 rms(prec ) = 0.86852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 2.2362 1.4776 1.0429 1.0429 0.6041 0.6041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20674.19602760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.73201689 PAW double counting = 18867.83747609 -18723.47852015 entropy T*S EENTRO = 0.03844920 eigenvalues EBANDS = -2216.24758815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21617992 eV energy without entropy = -383.25462911 energy(sigma->0) = -383.22899632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2267157E-01 (-0.3950332E-02) number of electron 184.0000218 magnetization augmentation part 6.1448650 magnetization Broyden mixing: rms(total) = 0.68289E-01 rms(broyden)= 0.68184E-01 rms(prec ) = 0.81942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 2.1185 1.8231 1.0564 1.0564 0.7542 0.7542 0.4883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20690.94730965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.01725651 PAW double counting = 18860.56643740 -18716.14827880 entropy T*S EENTRO = 0.04215118 eigenvalues EBANDS = -2199.82177878 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19350834 eV energy without entropy = -383.23565952 energy(sigma->0) = -383.20755874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.8227495E-02 (-0.1712968E-01) number of electron 184.0000219 magnetization augmentation part 6.1398580 magnetization Broyden mixing: rms(total) = 0.70829E-01 rms(broyden)= 0.70534E-01 rms(prec ) = 0.83180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1899 2.3254 2.3254 1.1112 1.1112 0.8658 0.6029 0.6029 0.5739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20701.45186794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20488323 PAW double counting = 18845.65612023 -18701.21744129 entropy T*S EENTRO = 0.03976020 eigenvalues EBANDS = -2189.51474908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18528085 eV energy without entropy = -383.22504105 energy(sigma->0) = -383.19853425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1612808E-01 (-0.7697313E-02) number of electron 184.0000218 magnetization augmentation part 6.1382332 magnetization Broyden mixing: rms(total) = 0.50296E-01 rms(broyden)= 0.50135E-01 rms(prec ) = 0.60156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2158 2.6577 2.6577 1.1067 1.1067 1.0286 0.6149 0.6149 0.5774 0.5774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20719.29711387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48490646 PAW double counting = 18833.21266896 -18688.72965344 entropy T*S EENTRO = 0.03856884 eigenvalues EBANDS = -2171.97654353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16915277 eV energy without entropy = -383.20772161 energy(sigma->0) = -383.18200905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9680812E-03 (-0.6100252E-02) number of electron 184.0000218 magnetization augmentation part 6.1386504 magnetization Broyden mixing: rms(total) = 0.37068E-01 rms(broyden)= 0.36795E-01 rms(prec ) = 0.43523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 3.0494 2.5579 1.1183 1.1183 0.9821 0.9821 0.5882 0.5882 0.5392 0.5392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20731.51262815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65228151 PAW double counting = 18818.71237680 -18674.20698491 entropy T*S EENTRO = 0.04115071 eigenvalues EBANDS = -2159.95239446 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16818469 eV energy without entropy = -383.20933540 energy(sigma->0) = -383.18190159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4053063E-02 (-0.7964594E-03) number of electron 184.0000218 magnetization augmentation part 6.1373353 magnetization Broyden mixing: rms(total) = 0.17437E-01 rms(broyden)= 0.17315E-01 rms(prec ) = 0.23390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 3.6383 2.4883 1.3453 1.1327 1.1327 0.9583 0.9583 0.5926 0.5926 0.5290 0.5290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20739.06497674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72899353 PAW double counting = 18803.23508869 -18658.72213230 entropy T*S EENTRO = 0.03816674 eigenvalues EBANDS = -2152.48539148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17223775 eV energy without entropy = -383.21040450 energy(sigma->0) = -383.18496000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1064786E-01 (-0.5621141E-03) number of electron 184.0000218 magnetization augmentation part 6.1362685 magnetization Broyden mixing: rms(total) = 0.12206E-01 rms(broyden)= 0.12159E-01 rms(prec ) = 0.15729E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 4.6788 2.4463 2.3162 1.0242 1.0242 1.0101 1.0101 0.9074 0.5827 0.5827 0.5344 0.5344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20749.55133563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81859304 PAW double counting = 18787.98730785 -18643.46947004 entropy T*S EENTRO = 0.03909199 eigenvalues EBANDS = -2142.10508661 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18288561 eV energy without entropy = -383.22197759 energy(sigma->0) = -383.19591627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1156834E-01 (-0.3922084E-03) number of electron 184.0000218 magnetization augmentation part 6.1356779 magnetization Broyden mixing: rms(total) = 0.59501E-02 rms(broyden)= 0.59275E-02 rms(prec ) = 0.77262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 5.2823 2.5527 2.4758 1.2248 1.0161 1.0161 0.9718 0.9718 0.7830 0.5835 0.5835 0.5347 0.5347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20757.43141235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85866150 PAW double counting = 18778.95774479 -18634.43892422 entropy T*S EENTRO = 0.03848786 eigenvalues EBANDS = -2134.27702533 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19445395 eV energy without entropy = -383.23294180 energy(sigma->0) = -383.20728323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7706062E-02 (-0.1246576E-03) number of electron 184.0000218 magnetization augmentation part 6.1365065 magnetization Broyden mixing: rms(total) = 0.74579E-02 rms(broyden)= 0.74454E-02 rms(prec ) = 0.85342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 5.5901 2.5942 2.5377 1.2514 1.0798 1.0798 1.0310 1.0310 0.5348 0.5348 0.5850 0.5850 0.6600 0.6600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20759.45374191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85121678 PAW double counting = 18779.54799755 -18635.02814375 entropy T*S EENTRO = 0.03846503 eigenvalues EBANDS = -2132.25596750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20216001 eV energy without entropy = -383.24062503 energy(sigma->0) = -383.21498168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5261661E-02 (-0.3287276E-04) number of electron 184.0000218 magnetization augmentation part 6.1362867 magnetization Broyden mixing: rms(total) = 0.53974E-02 rms(broyden)= 0.53945E-02 rms(prec ) = 0.62139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 6.3181 3.0210 2.4352 1.6863 1.1825 1.1825 0.9262 0.9262 0.8119 0.7832 0.7832 0.5821 0.5821 0.5340 0.5340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20760.40058308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84736318 PAW double counting = 18784.67102613 -18640.15094680 entropy T*S EENTRO = 0.03861250 eigenvalues EBANDS = -2131.31090740 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20742167 eV energy without entropy = -383.24603416 energy(sigma->0) = -383.22029250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5675794E-02 (-0.2885214E-04) number of electron 184.0000218 magnetization augmentation part 6.1363222 magnetization Broyden mixing: rms(total) = 0.22437E-02 rms(broyden)= 0.22278E-02 rms(prec ) = 0.28474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 6.8457 3.3006 2.3113 2.1844 1.3083 1.0026 1.0026 0.9873 0.9873 0.9095 0.7715 0.7715 0.5338 0.5338 0.5824 0.5824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20761.42472459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83884202 PAW double counting = 18789.34877060 -18644.82761577 entropy T*S EENTRO = 0.03871385 eigenvalues EBANDS = -2130.28509737 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21309746 eV energy without entropy = -383.25181132 energy(sigma->0) = -383.22600208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4106555E-02 (-0.2591386E-04) number of electron 184.0000218 magnetization augmentation part 6.1360191 magnetization Broyden mixing: rms(total) = 0.25727E-02 rms(broyden)= 0.25657E-02 rms(prec ) = 0.29229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5839 7.2576 3.6642 2.4307 2.4307 1.2772 1.2772 1.0814 1.0814 0.8090 0.8090 0.8895 0.8895 0.7954 0.5340 0.5340 0.5827 0.5827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.00756617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83620227 PAW double counting = 18793.09034300 -18648.56875652 entropy T*S EENTRO = 0.03868913 eigenvalues EBANDS = -2129.70412952 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21720402 eV energy without entropy = -383.25589315 energy(sigma->0) = -383.23010039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2154477E-02 (-0.1026727E-04) number of electron 184.0000218 magnetization augmentation part 6.1358949 magnetization Broyden mixing: rms(total) = 0.11632E-02 rms(broyden)= 0.11607E-02 rms(prec ) = 0.13660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5748 7.4465 3.7697 2.3942 2.3942 1.2509 1.2509 1.1832 1.1832 0.8272 0.8272 0.9436 0.9125 0.9125 0.8163 0.5340 0.5340 0.5828 0.5828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.19091794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83237915 PAW double counting = 18794.11886582 -18649.59721681 entropy T*S EENTRO = 0.03867893 eigenvalues EBANDS = -2129.51916144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21935849 eV energy without entropy = -383.25803742 energy(sigma->0) = -383.23225147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6845371E-03 (-0.3145617E-05) number of electron 184.0000218 magnetization augmentation part 6.1359178 magnetization Broyden mixing: rms(total) = 0.17779E-02 rms(broyden)= 0.17753E-02 rms(prec ) = 0.20040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6434 7.8962 4.4825 2.5619 2.5619 1.7569 1.0729 1.0729 1.2014 1.2014 0.8291 0.8291 0.9213 0.9213 0.8409 0.8409 0.5340 0.5340 0.5829 0.5829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.25017133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83133822 PAW double counting = 18793.31072323 -18648.78924484 entropy T*S EENTRO = 0.03876755 eigenvalues EBANDS = -2129.45946967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22004303 eV energy without entropy = -383.25881058 energy(sigma->0) = -383.23296555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9391230E-03 (-0.4696434E-05) number of electron 184.0000218 magnetization augmentation part 6.1358862 magnetization Broyden mixing: rms(total) = 0.88313E-03 rms(broyden)= 0.87656E-03 rms(prec ) = 0.97840E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6419 8.0163 4.7240 2.5971 2.5971 1.8892 1.0748 1.0748 1.2669 1.2058 1.0364 1.0364 0.8328 0.8328 0.5340 0.5340 0.5828 0.5828 0.7974 0.8116 0.8116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.33078888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83003252 PAW double counting = 18792.75044232 -18648.22920552 entropy T*S EENTRO = 0.03866486 eigenvalues EBANDS = -2129.37814127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22098215 eV energy without entropy = -383.25964701 energy(sigma->0) = -383.23387044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2309393E-03 (-0.7236263E-06) number of electron 184.0000218 magnetization augmentation part 6.1358841 magnetization Broyden mixing: rms(total) = 0.48718E-03 rms(broyden)= 0.48646E-03 rms(prec ) = 0.57304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6793 8.2961 5.0669 2.6147 2.6147 1.8780 1.8780 1.1145 1.1145 1.1591 1.1591 0.8303 0.8303 0.5340 0.5340 0.5828 0.5828 1.0843 0.9053 0.9053 0.7901 0.7901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.36549474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83014174 PAW double counting = 18792.35064227 -18647.82942115 entropy T*S EENTRO = 0.03868102 eigenvalues EBANDS = -2129.34377603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22121309 eV energy without entropy = -383.25989412 energy(sigma->0) = -383.23410677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2199392E-03 (-0.1455610E-05) number of electron 184.0000218 magnetization augmentation part 6.1359266 magnetization Broyden mixing: rms(total) = 0.84203E-03 rms(broyden)= 0.83959E-03 rms(prec ) = 0.92731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6819 8.3934 5.3928 2.8535 2.5365 2.0576 1.7437 1.1411 1.1411 1.3798 1.1025 1.1025 0.8224 0.8224 0.5340 0.5340 0.5828 0.5828 0.9135 0.9135 0.9052 0.7733 0.7733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.38150232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82954440 PAW double counting = 18792.16238668 -18647.64104145 entropy T*S EENTRO = 0.03862124 eigenvalues EBANDS = -2129.32745539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22143303 eV energy without entropy = -383.26005427 energy(sigma->0) = -383.23430678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9226251E-04 (-0.4073337E-06) number of electron 184.0000218 magnetization augmentation part 6.1359352 magnetization Broyden mixing: rms(total) = 0.28039E-03 rms(broyden)= 0.27735E-03 rms(prec ) = 0.31258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6783 8.4844 5.4569 3.0659 2.5362 2.2263 1.6450 1.3361 1.3361 1.1064 1.1064 1.1101 1.1101 0.8239 0.8239 0.5340 0.5340 0.5828 0.5828 0.8929 0.8929 0.8656 0.7736 0.7736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.39766490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82979407 PAW double counting = 18791.92888954 -18647.40764181 entropy T*S EENTRO = 0.03867070 eigenvalues EBANDS = -2129.31158670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22152530 eV energy without entropy = -383.26019599 energy(sigma->0) = -383.23441553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4788258E-04 (-0.3042968E-06) number of electron 184.0000218 magnetization augmentation part 6.1359218 magnetization Broyden mixing: rms(total) = 0.17229E-03 rms(broyden)= 0.17212E-03 rms(prec ) = 0.19823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6856 8.4957 5.8224 3.3028 2.5579 2.1400 1.7141 1.2653 1.2653 1.2294 1.2294 1.1459 1.1459 0.8245 0.8245 0.5340 0.5340 0.5828 0.5828 0.9341 0.9341 1.0262 0.8651 0.7491 0.7491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.40412554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82977710 PAW double counting = 18791.83338271 -18647.31213708 entropy T*S EENTRO = 0.03867029 eigenvalues EBANDS = -2129.30515447 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22157318 eV energy without entropy = -383.26024347 energy(sigma->0) = -383.23446328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3699903E-04 (-0.1021897E-06) number of electron 184.0000218 magnetization augmentation part 6.1359138 magnetization Broyden mixing: rms(total) = 0.18185E-03 rms(broyden)= 0.18154E-03 rms(prec ) = 0.20431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7177 8.6639 6.1290 3.7469 2.4638 2.4638 1.7728 1.7728 1.1933 1.1933 1.2571 1.1058 1.1058 0.5340 0.5340 0.8259 0.8259 0.5828 0.5828 0.9979 0.9979 0.9161 0.9161 0.8476 0.7564 0.7564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.40899728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82974870 PAW double counting = 18791.86916076 -18647.34788814 entropy T*S EENTRO = 0.03866208 eigenvalues EBANDS = -2129.30031010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22161018 eV energy without entropy = -383.26027226 energy(sigma->0) = -383.23449754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2688848E-04 (-0.1017576E-06) number of electron 184.0000218 magnetization augmentation part 6.1359100 magnetization Broyden mixing: rms(total) = 0.97709E-04 rms(broyden)= 0.97435E-04 rms(prec ) = 0.10803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7235 8.7170 6.3103 3.8752 2.5186 2.5186 1.7864 1.7864 1.2586 1.2586 1.2415 1.2415 1.1155 1.1155 0.5340 0.5340 0.8266 0.8266 0.5828 0.5828 1.0880 0.9367 0.9367 0.8466 0.8466 0.7636 0.7636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.41863873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82983977 PAW double counting = 18791.95787451 -18647.43659490 entropy T*S EENTRO = 0.03866868 eigenvalues EBANDS = -2129.29080021 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22163707 eV energy without entropy = -383.26030575 energy(sigma->0) = -383.23452663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9947742E-05 (-0.3473889E-07) number of electron 184.0000218 magnetization augmentation part 6.1359100 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14401.85630821 -Hartree energ DENC = -20762.42217906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.82983953 PAW double counting = 18791.94900586 -18647.42773850 entropy T*S EENTRO = 0.03866624 eigenvalues EBANDS = -2129.28725488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22164701 eV energy without entropy = -383.26031325 energy(sigma->0) = -383.23453576 -------------------------------------------------------------------------------------------------------- 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 -57.6355 2 -57.4485 3 -57.9748 4 -57.6071 5 -57.5619 6 -57.9933 7 -93.0816 8 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-.200E+01 0.543E+01 -.446E+01 0.486E-04 -.919E-04 0.133E-03 ----------------------------------------------------------------------------------------------- 0.423E+02 -.623E+02 -.302E+02 0.213E-13 -.171E-12 0.568E-13 -.423E+02 0.623E+02 0.302E+02 0.112E-03 -.169E-02 0.177E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.29899 10.55551 4.77560 -0.063438 0.052243 0.009957 7.86276 7.95233 4.03099 0.014412 0.093910 0.013420 3.95211 9.13150 3.28653 0.026237 -0.036406 -0.040045 19.47010 12.76148 7.42438 -0.074413 -0.207720 -0.030124 16.55713 11.60311 7.38707 -0.099695 0.244033 0.000472 18.00973 15.49951 7.42565 -0.079654 0.017641 0.066719 7.90983 9.81395 4.13724 0.309883 0.174735 0.128474 4.90248 10.72702 3.55677 -0.201366 0.040625 -0.098416 10.65789 10.79720 5.27999 0.082409 -0.152834 -0.104117 13.35739 9.51202 5.31632 0.171754 0.107784 0.638405 11.09161 8.45132 7.16633 0.000850 0.330855 -0.466448 18.29187 11.47055 6.67951 -0.001625 0.155839 -0.086604 19.42561 14.49141 6.74689 -0.111656 -0.162297 0.251666 19.22707 8.41906 6.63935 -0.160720 0.394689 0.173607 17.27716 6.40205 5.59482 0.353621 -0.255922 -0.007635 17.13630 7.33114 8.51379 -0.756875 -0.263500 -0.385843 8.31102 10.51223 2.68942 -0.299744 -0.007921 -0.076776 9.11169 10.20757 5.21254 0.067127 0.059106 -0.068868 5.63474 11.24300 2.13764 0.362262 -0.339035 0.505476 3.83155 11.94800 3.94571 0.660425 0.136003 -0.261749 18.28922 11.63378 5.02232 0.081456 0.326862 0.185306 18.88805 9.98397 7.06388 0.077656 -0.242700 -0.058146 19.28594 14.27794 5.09781 0.064482 0.185966 -0.328848 20.85538 15.29992 6.98143 0.248217 0.829201 0.659808 11.70939 9.54173 5.91089 0.129156 -0.032645 -0.010864 10.22539 9.22846 8.42495 -0.207871 -0.242363 -0.095503 14.09159 11.09227 5.47132 0.387989 -0.073860 -1.874214 17.86813 7.38522 6.92480 0.074701 -0.024515 -0.121380 18.17423 7.69424 9.81064 0.930658 0.094308 0.618833 18.33754 5.14262 5.03948 -0.141549 0.446042 -0.255198 5.95036 9.97733 5.65142 0.018311 0.052766 -0.057533 6.53158 11.57693 5.13672 0.008544 -0.116698 -0.024548 7.52976 10.88190 2.21492 0.192185 -0.053219 0.079699 7.71273 7.50427 5.02359 -0.016696 -0.037747 0.012185 8.81737 7.57930 3.63214 0.003693 -0.016143 -0.012307 7.06003 7.61188 3.36557 -0.073717 -0.089171 -0.064482 3.15366 9.24826 2.53231 0.096352 0.011496 0.083911 3.48880 8.77010 4.22045 0.027392 0.021556 -0.054005 4.63513 8.34166 2.93026 -0.074265 0.027059 0.027026 5.09020 11.69779 1.49365 -0.361406 0.294546 -0.407040 2.99163 11.71824 4.34124 -0.559536 -0.184547 0.271139 11.15323 11.19926 3.91482 -0.079078 -0.065118 0.245873 10.63589 11.97573 6.19418 -0.038103 0.009151 -0.019678 14.08080 8.41969 6.11905 -0.293518 0.416125 -0.341133 13.41668 9.21177 3.86671 0.059432 -0.031039 -0.166369 10.15182 7.48030 6.54263 -0.032982 -0.054745 0.016568 12.27587 7.77946 7.73359 0.175649 -0.135694 0.128220 9.27104 9.54303 8.26305 0.084072 0.045793 0.073570 10.71844 9.81306 9.08512 0.020349 0.221470 0.209891 14.71795 11.45282 4.68703 -1.015793 -0.589805 1.422731 14.28630 11.53820 6.35647 -0.071753 0.143152 0.066165 19.37892 12.79423 8.52562 -0.106456 -0.014617 -0.076675 20.47828 12.35813 7.23020 0.098205 0.020965 -0.052292 18.63382 12.51446 4.72922 -0.116963 -0.337895 0.080326 16.56445 11.36935 8.46136 0.030720 0.102987 0.103495 15.84337 10.90086 6.91618 0.516198 0.047792 0.059899 16.14265 12.63253 7.25325 0.232540 -0.403994 0.103777 17.98690 16.50409 6.97764 -0.031152 0.040251 0.029658 18.06486 15.60729 8.52370 0.002530 0.004806 -0.122928 17.05394 15.00629 7.18921 -0.012052 0.045099 0.025362 19.54228 15.02809 4.53046 -0.061682 -0.181595 0.094522 20.87432 16.02323 7.65695 -0.038826 -0.718454 -0.663487 19.57494 8.32758 5.19733 0.024333 -0.016495 -0.129702 20.39945 8.01851 7.46163 0.067196 0.005756 0.051877 16.03468 5.76359 6.08715 -0.148854 -0.051587 0.052514 17.03888 7.25663 4.40606 -0.023884 0.068947 -0.084491 16.01081 8.32335 8.59962 0.131767 -0.098531 0.038943 16.60833 5.93435 8.69425 0.071546 0.172319 -0.004704 18.38716 8.66255 10.05275 -0.124207 -0.082191 -0.054037 18.99819 7.11502 10.01776 -0.387361 0.146712 -0.106193 19.07792 5.37458 4.37441 -0.132041 -0.072122 0.145926 18.62502 4.40030 5.66335 0.094621 -0.195465 0.136963 ----------------------------------------------------------------------------------- total drift: -0.022303 0.007077 0.000549 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2216470132 eV energy without entropy= -383.2603132489 energy(sigma->0) = -383.23453576 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.490 0.013 2.174 2 0.672 1.508 0.017 2.197 3 0.671 1.499 0.017 2.187 4 0.671 1.489 0.013 2.173 5 0.672 1.495 0.017 2.184 6 0.672 1.505 0.017 2.194 7 0.668 0.957 0.330 1.954 8 0.672 0.954 0.315 1.941 9 0.675 0.952 0.260 1.888 10 0.675 0.963 0.228 1.866 11 0.681 0.985 0.236 1.901 12 0.664 0.948 0.328 1.940 13 0.674 0.969 0.326 1.968 14 0.675 0.966 0.271 1.912 15 0.679 0.981 0.234 1.895 16 0.679 0.986 0.244 1.909 17 1.245 2.943 0.010 4.198 18 1.236 2.966 0.005 4.207 19 1.241 2.961 0.010 4.211 20 1.244 2.952 0.011 4.207 21 1.245 2.938 0.010 4.193 22 1.234 2.973 0.004 4.211 23 1.242 2.953 0.010 4.205 24 1.245 2.936 0.010 4.191 25 0.973 2.183 0.006 3.163 26 0.961 2.247 0.014 3.222 27 0.960 2.213 0.012 3.185 28 0.974 2.201 0.006 3.182 29 0.964 2.236 0.014 3.214 30 0.963 2.232 0.014 3.209 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.147 0.006 0.000 0.153 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.158 0.006 0.000 0.164 41 0.159 0.006 0.000 0.165 42 0.149 0.001 0.000 0.150 43 0.152 0.001 0.000 0.153 44 0.147 0.001 0.000 0.147 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.153 0.001 0.000 0.154 48 0.160 0.004 0.000 0.165 49 0.163 0.004 0.000 0.167 50 0.148 0.003 0.000 0.151 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.146 0.006 0.000 0.152 55 0.162 0.002 0.000 0.164 56 0.159 0.002 0.000 0.162 57 0.159 0.002 0.000 0.161 58 0.162 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.149 0.005 0.000 0.154 63 0.153 0.001 0.000 0.153 64 0.153 0.001 0.000 0.154 65 0.153 0.001 0.000 0.153 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.151 68 0.151 0.001 0.000 0.151 69 0.160 0.004 0.000 0.164 70 0.158 0.004 0.000 0.162 71 0.160 0.004 0.000 0.164 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.07 55.69 3.01 91.76 total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 666.509 User time (sec): 597.849 System time (sec): 68.660 Elapsed time (sec): 667.321 Maximum memory used (kb): 1305216. Average memory used (kb): N/A Minor page faults: 368437 Major page faults: 0 Voluntary context switches: 11676