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 2024.09.28 23:17:50 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 1.10 32 1.10 8 1.86 7 1.89 2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.132 0.457 0.219- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.553 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.600 0.775 0.494- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.356 0.540 0.352- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.445 0.476 0.353- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.610 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88 13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.65 28 1.74 15 0.576 0.320 0.373- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.277 0.524 0.179- 33 0.98 7 1.65 18 0.304 0.511 0.347- 9 1.65 7 1.65 19 0.188 0.562 0.143- 40 0.97 8 1.68 20 0.128 0.597 0.264- 41 0.97 8 1.67 21 0.608 0.582 0.337- 54 0.98 12 1.66 22 0.630 0.500 0.471- 14 1.65 12 1.65 23 0.643 0.714 0.339- 61 0.97 13 1.68 24 0.695 0.766 0.465- 62 0.97 13 1.67 25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76 26 0.341 0.461 0.562- 49 1.02 48 1.02 11 1.72 27 0.467 0.555 0.359- 51 1.02 50 1.02 10 1.72 28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76 29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72 30 0.611 0.257 0.335- 72 1.02 71 1.02 15 1.73 31 0.199 0.499 0.377- 1 1.10 32 0.218 0.579 0.342- 1 1.10 33 0.251 0.544 0.148- 17 0.98 34 0.257 0.375 0.335- 2 1.10 35 0.294 0.379 0.243- 2 1.10 36 0.235 0.380 0.225- 2 1.10 37 0.106 0.463 0.169- 3 1.10 38 0.116 0.439 0.282- 3 1.10 39 0.154 0.417 0.196- 3 1.10 40 0.170 0.585 0.100- 19 0.97 41 0.100 0.585 0.290- 20 0.97 42 0.372 0.560 0.263- 9 1.49 43 0.355 0.599 0.413- 9 1.49 44 0.469 0.423 0.406- 10 1.50 45 0.447 0.458 0.256- 10 1.49 46 0.339 0.374 0.437- 11 1.49 47 0.409 0.389 0.516- 11 1.49 48 0.309 0.477 0.551- 26 1.02 49 0.357 0.491 0.606- 26 1.02 50 0.490 0.570 0.313- 27 1.02 51 0.473 0.577 0.419- 27 1.02 52 0.646 0.640 0.568- 4 1.10 53 0.684 0.619 0.482- 4 1.10 54 0.620 0.625 0.315- 21 0.98 55 0.554 0.570 0.568- 5 1.10 56 0.531 0.543 0.464- 5 1.10 57 0.539 0.630 0.485- 5 1.10 58 0.599 0.826 0.465- 6 1.10 59 0.602 0.781 0.567- 6 1.10 60 0.568 0.751 0.479- 6 1.10 61 0.651 0.751 0.301- 23 0.97 62 0.696 0.801 0.510- 24 0.97 63 0.652 0.417 0.346- 14 1.50 64 0.680 0.401 0.498- 14 1.49 65 0.534 0.288 0.405- 15 1.49 66 0.568 0.363 0.293- 15 1.49 67 0.534 0.415 0.574- 16 1.49 68 0.554 0.297 0.579- 16 1.49 69 0.613 0.433 0.669- 29 1.02 70 0.633 0.356 0.668- 29 1.02 71 0.636 0.269 0.291- 30 1.02 72 0.620 0.220 0.377- 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) 0.210255700 0.527755320 0.318220940 0.262219180 0.397604550 0.269353290 0.132024110 0.456551370 0.219481730 0.649941330 0.638037750 0.494459300 0.553449170 0.580322960 0.495876840 0.599998260 0.775177340 0.494320700 0.264182870 0.490774480 0.276387320 0.163559530 0.536278490 0.237220310 0.355642880 0.540007830 0.352455860 0.444742180 0.475515470 0.353119410 0.370003500 0.422861760 0.476898260 0.610488150 0.574214140 0.446641990 0.647601760 0.724719000 0.449642130 0.640752420 0.421574680 0.442962250 0.575854170 0.320191600 0.372555360 0.570757530 0.366124010 0.567569090 0.276796870 0.523935280 0.178606130 0.304161190 0.511054260 0.347367230 0.188059520 0.562073760 0.142928610 0.128213600 0.597393930 0.264117510 0.608127260 0.582485310 0.336877850 0.630140310 0.499519500 0.470835710 0.643271540 0.713946210 0.339148350 0.695177750 0.766053750 0.465286220 0.390410570 0.477066770 0.394067140 0.340893470 0.460690210 0.562274920 0.466608630 0.555139210 0.359165360 0.595423140 0.369425130 0.461060160 0.605961900 0.384869870 0.654522530 0.610910950 0.257499190 0.335272960 0.198649230 0.499153550 0.376693880 0.218087290 0.578585030 0.342399650 0.251251610 0.543983280 0.147868970 0.257071440 0.374633090 0.335218380 0.293949720 0.378585030 0.242581830 0.235456550 0.380490230 0.224668330 0.105507350 0.462717250 0.169416400 0.116491170 0.438781180 0.281652240 0.154436050 0.416739170 0.195844770 0.169580120 0.585173370 0.099724710 0.099840140 0.585051330 0.290193550 0.372038960 0.559943410 0.262559400 0.354517300 0.598815000 0.413496310 0.468856990 0.423127470 0.405835350 0.446943480 0.458185200 0.256456600 0.338527880 0.373703880 0.436606870 0.409479040 0.388623370 0.516170360 0.309270280 0.477158740 0.551345860 0.356896870 0.491055300 0.606282660 0.489670680 0.570179740 0.313424890 0.472512080 0.577409720 0.419104350 0.645802760 0.639598190 0.567558270 0.683994500 0.619264630 0.482025450 0.620482110 0.624881980 0.315080850 0.553544940 0.570432380 0.567802160 0.531495930 0.543400750 0.464000320 0.538943590 0.630356620 0.484793110 0.599244400 0.825584510 0.464951230 0.602055010 0.780675060 0.567276330 0.567923660 0.750989660 0.479134930 0.651303600 0.751346130 0.301191100 0.695544530 0.801101280 0.509899760 0.652303200 0.416545580 0.346193500 0.679945120 0.401220700 0.497735620 0.534102350 0.288190130 0.405406810 0.567701600 0.363062540 0.292946300 0.533568510 0.415496120 0.573753160 0.553548320 0.296682360 0.579254230 0.612544410 0.433452110 0.669449460 0.632982770 0.355757720 0.667607510 0.635529200 0.268568450 0.291003400 0.620453680 0.219738580 0.376503780 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) 0.21025570 0.52775532 0.31822094 0.26221918 0.39760455 0.26935329 0.13202411 0.45655137 0.21948173 0.64994133 0.63803775 0.49445930 0.55344917 0.58032296 0.49587684 0.59999826 0.77517734 0.49432070 0.26418287 0.49077448 0.27638732 0.16355953 0.53627849 0.23722031 0.35564288 0.54000783 0.35245586 0.44474218 0.47551547 0.35311941 0.37000350 0.42286176 0.47689826 0.61048815 0.57421414 0.44664199 0.64760176 0.72471900 0.44964213 0.64075242 0.42157468 0.44296225 0.57585417 0.32019160 0.37255536 0.57075753 0.36612401 0.56756909 0.27679687 0.52393528 0.17860613 0.30416119 0.51105426 0.34736723 0.18805952 0.56207376 0.14292861 0.12821360 0.59739393 0.26411751 0.60812726 0.58248531 0.33687785 0.63014031 0.49951950 0.47083571 0.64327154 0.71394621 0.33914835 0.69517775 0.76605375 0.46528622 0.39041057 0.47706677 0.39406714 0.34089347 0.46069021 0.56227492 0.46660863 0.55513921 0.35916536 0.59542314 0.36942513 0.46106016 0.60596190 0.38486987 0.65452253 0.61091095 0.25749919 0.33527296 0.19864923 0.49915355 0.37669388 0.21808729 0.57858503 0.34239965 0.25125161 0.54398328 0.14786897 0.25707144 0.37463309 0.33521838 0.29394972 0.37858503 0.24258183 0.23545655 0.38049023 0.22466833 0.10550735 0.46271725 0.16941640 0.11649117 0.43878118 0.28165224 0.15443605 0.41673917 0.19584477 0.16958012 0.58517337 0.09972471 0.09984014 0.58505133 0.29019355 0.37203896 0.55994341 0.26255940 0.35451730 0.59881500 0.41349631 0.46885699 0.42312747 0.40583535 0.44694348 0.45818520 0.25645660 0.33852788 0.37370388 0.43660687 0.40947904 0.38862337 0.51617036 0.30927028 0.47715874 0.55134586 0.35689687 0.49105530 0.60628266 0.48967068 0.57017974 0.31342489 0.47251208 0.57740972 0.41910435 0.64580276 0.63959819 0.56755827 0.68399450 0.61926463 0.48202545 0.62048211 0.62488198 0.31508085 0.55354494 0.57043238 0.56780216 0.53149593 0.54340075 0.46400032 0.53894359 0.63035662 0.48479311 0.59924440 0.82558451 0.46495123 0.60205501 0.78067506 0.56727633 0.56792366 0.75098966 0.47913493 0.65130360 0.75134613 0.30119110 0.69554453 0.80110128 0.50989976 0.65230320 0.41654558 0.34619350 0.67994512 0.40122070 0.49773562 0.53410235 0.28819013 0.40540681 0.56770160 0.36306254 0.29294630 0.53356851 0.41549612 0.57375316 0.55354832 0.29668236 0.57925423 0.61254441 0.43345211 0.66944946 0.63298277 0.35575772 0.66760751 0.63552920 0.26856845 0.29100340 0.62045368 0.21973858 0.37650378 position of ions in cartesian coordinates (Angst): 6.30767100 10.55510640 4.77331410 7.86657540 7.95209100 4.04029935 3.96072330 9.13102740 3.29222595 19.49823990 12.76075500 7.41688950 16.60347510 11.60645920 7.43815260 17.99994780 15.50354680 7.41481050 7.92548610 9.81548960 4.14580980 4.90678590 10.72556980 3.55830465 10.66928640 10.80015660 5.28683790 13.34226540 9.51030940 5.29679115 11.10010500 8.45723520 7.15347390 18.31464450 11.48428280 6.69962985 19.42805280 14.49438000 6.74463195 19.22257260 8.43149360 6.64443375 17.27562510 6.40383200 5.58833040 17.12272590 7.32248020 8.51353635 8.30390610 10.47870560 2.67909195 9.12483570 10.22108520 5.21050845 5.64178560 11.24147520 2.14392915 3.84640800 11.94787860 3.96176265 18.24381780 11.64970620 5.05316775 18.90420930 9.99039000 7.06253565 19.29814620 14.27892420 5.08722525 20.85533250 15.32107500 6.97929330 11.71231710 9.54133540 5.91100710 10.22680410 9.21380420 8.43412380 13.99825890 11.10278420 5.38748040 17.86269420 7.38850260 6.91590240 18.17885700 7.69739740 9.81783795 18.32732850 5.14998380 5.02909440 5.95947690 9.98307100 5.65040820 6.54261870 11.57170060 5.13599475 7.53754830 10.87966560 2.21803455 7.71214320 7.49266180 5.02827570 8.81849160 7.57170060 3.63872745 7.06369650 7.60980460 3.37002495 3.16522050 9.25434500 2.54124600 3.49473510 8.77562360 4.22478360 4.63308150 8.33478340 2.93767155 5.08740360 11.70346740 1.49587065 2.99520420 11.70102660 4.35290325 11.16116880 11.19886820 3.93839100 10.63551900 11.97630000 6.20244465 14.06570970 8.46254940 6.08753025 13.40830440 9.16370400 3.84684900 10.15583640 7.47407760 6.54910305 12.28437120 7.77246740 7.74255540 9.27810840 9.54317480 8.27018790 10.70690610 9.82110600 9.09423990 14.69012040 11.40359480 4.70137335 14.17536240 11.54819440 6.28656525 19.37408280 12.79196380 8.51337405 20.51983500 12.38529260 7.23038175 18.61446330 12.49763960 4.72621275 16.60634820 11.40864760 8.51703240 15.94487790 10.86801500 6.96000480 16.16830770 12.60713240 7.27189665 17.97733200 16.51169020 6.97426845 18.06165030 15.61350120 8.50914495 17.03770980 15.01979320 7.18702395 19.53910800 15.02692260 4.51786650 20.86633590 16.02202560 7.64849640 19.56909600 8.33091160 5.19290250 20.39835360 8.02441400 7.46603430 16.02307050 5.76380260 6.08110215 17.03104800 7.26125080 4.39419450 16.00705530 8.30992240 8.60629740 16.60644960 5.93364720 8.68881345 18.37633230 8.66904220 10.04174190 18.98948310 7.11515440 10.01411265 19.06587600 5.37136900 4.36505100 18.61361040 4.39477160 5.64755670 -------------------------------------------------------------------------------------------------------- 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 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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 2384 Maximum index for augmentation-charges 1429 (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) : 0.1449578E+04 (-0.4420017E+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 = 14404.68674830 -Hartree energ DENC = -19922.59215169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94671358 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00987859 eigenvalues EBANDS = -1102.32334903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.57779194 eV energy without entropy = 1449.56791335 energy(sigma->0) = 1449.57449908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224145E+04 (-0.1149589E+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 = 14404.68674830 -Hartree energ DENC = -19922.59215169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94671358 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05486804 eigenvalues EBANDS = -2326.51301415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 225.43311626 eV energy without entropy = 225.37824822 energy(sigma->0) = 225.41482692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5877322E+03 (-0.5843904E+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 = 14404.68674830 -Hartree energ DENC = -19922.59215169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94671358 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02207868 eigenvalues EBANDS = -2914.21242608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.29908502 eV energy without entropy = -362.32116370 energy(sigma->0) = -362.30644458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7099050E+02 (-0.7072934E+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 = 14404.68674830 -Hartree energ DENC = -19922.59215169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94671358 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03933368 eigenvalues EBANDS = -2985.22017710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.28958104 eV energy without entropy = -433.32891472 energy(sigma->0) = -433.30269227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1588354E+01 (-0.1585909E+01) number of electron 184.0000104 magnetization augmentation part 8.2844115 magnetization Broyden mixing: rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01 rms(prec ) = 0.44198E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -19922.59215169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.94671358 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03956152 eigenvalues EBANDS = -2986.80875867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.87793477 eV energy without entropy = -434.91749629 energy(sigma->0) = -434.89112194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586381E+02 (-0.1475516E+02) number of electron 184.0000086 magnetization augmentation part 6.3921518 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01 rms(prec ) = 0.21181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20350.90327382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.22173994 PAW double counting = 10122.54510396 -9977.05181116 entropy T*S EENTRO = 0.04933750 eigenvalues EBANDS = -2532.80367434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.01412401 eV energy without entropy = -389.06346151 energy(sigma->0) = -389.03056984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448333E+01 (-0.1353307E+01) number of electron 184.0000084 magnetization augmentation part 6.1000444 magnetization Broyden mixing: rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2868 1.2868 1.2868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20493.88044783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.41682262 PAW double counting = 15018.83959233 -14874.06812019 entropy T*S EENTRO = 0.02860106 eigenvalues EBANDS = -2393.83069317 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.56579128 eV energy without entropy = -385.59439234 energy(sigma->0) = -385.57532497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1459941E+01 (-0.2246166E+00) number of electron 184.0000085 magnetization augmentation part 6.1958080 magnetization Broyden mixing: rms(total) = 0.43518E+00 rms(broyden)= 0.43510E+00 rms(prec ) = 0.45448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.2715 1.0739 1.0739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20567.21919971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.38222220 PAW double counting = 17231.53652487 -17086.97587115 entropy T*S EENTRO = 0.03567575 eigenvalues EBANDS = -2322.79365570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.10584984 eV energy without entropy = -384.14152559 energy(sigma->0) = -384.11774176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5414101E+00 (-0.1643209E+00) number of electron 184.0000085 magnetization augmentation part 6.1684497 magnetization Broyden mixing: rms(total) = 0.13083E+00 rms(broyden)= 0.13069E+00 rms(prec ) = 0.14908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 2.2882 1.1087 0.9354 0.9354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20649.96057811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56282811 PAW double counting = 18923.42257673 -18779.16970779 entropy T*S EENTRO = 0.01859531 eigenvalues EBANDS = -2243.36660792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.56443977 eV energy without entropy = -383.58303508 energy(sigma->0) = -383.57063820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7946868E-01 (-0.1704428E-01) number of electron 184.0000085 magnetization augmentation part 6.1599131 magnetization Broyden mixing: rms(total) = 0.91746E-01 rms(broyden)= 0.91687E-01 rms(prec ) = 0.10841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 2.2935 1.1685 0.9876 0.9645 0.9645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20667.08266061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00230029 PAW double counting = 18984.76387703 -18840.48084892 entropy T*S EENTRO = 0.03651843 eigenvalues EBANDS = -2226.65261121 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48497109 eV energy without entropy = -383.52148953 energy(sigma->0) = -383.49714390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3313436E-01 (-0.8859381E-02) number of electron 184.0000084 magnetization augmentation part 6.1575638 magnetization Broyden mixing: rms(total) = 0.68078E-01 rms(broyden)= 0.67941E-01 rms(prec ) = 0.83376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 2.1642 1.6688 1.0509 1.0509 0.7661 0.7661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20681.02773251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.27793905 PAW double counting = 19004.66610921 -18860.33972273 entropy T*S EENTRO = 0.04406542 eigenvalues EBANDS = -2213.00094907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45183673 eV energy without entropy = -383.49590215 energy(sigma->0) = -383.46652520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1748637E-01 (-0.2003855E-02) number of electron 184.0000085 magnetization augmentation part 6.1539902 magnetization Broyden mixing: rms(total) = 0.66865E-01 rms(broyden)= 0.66652E-01 rms(prec ) = 0.80706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 2.1875 1.6975 1.0009 1.0009 0.9674 0.9674 0.4046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20695.51141779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52173156 PAW double counting = 18984.82833921 -18840.45568752 entropy T*S EENTRO = 0.04631716 eigenvalues EBANDS = -2198.79208688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43435036 eV energy without entropy = -383.48066753 energy(sigma->0) = -383.44978942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6449996E-02 (-0.1113391E-01) number of electron 184.0000084 magnetization augmentation part 6.1508500 magnetization Broyden mixing: rms(total) = 0.72080E-01 rms(broyden)= 0.71849E-01 rms(prec ) = 0.85361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1851 2.3038 2.3038 1.1401 1.1401 0.9384 0.6946 0.6946 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20703.77980936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67235702 PAW double counting = 18987.80176941 -18843.41458631 entropy T*S EENTRO = 0.04686688 eigenvalues EBANDS = -2190.68295189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42790037 eV energy without entropy = -383.47476724 energy(sigma->0) = -383.44352266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9133773E-02 (-0.9832390E-02) number of electron 184.0000084 magnetization augmentation part 6.1532358 magnetization Broyden mixing: rms(total) = 0.64852E-01 rms(broyden)= 0.64529E-01 rms(prec ) = 0.73907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2115 2.6692 2.6692 1.0886 1.0886 0.9385 0.9020 0.9020 0.3803 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20718.42442957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88552872 PAW double counting = 18969.17108277 -18824.74443650 entropy T*S EENTRO = 0.04866966 eigenvalues EBANDS = -2176.28363557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41876659 eV energy without entropy = -383.46743625 energy(sigma->0) = -383.43498981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5489810E-02 (-0.2024482E-02) number of electron 184.0000085 magnetization augmentation part 6.1510456 magnetization Broyden mixing: rms(total) = 0.26424E-01 rms(broyden)= 0.26251E-01 rms(prec ) = 0.33692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 3.2280 2.5188 0.9308 0.9308 1.0604 1.0604 1.0287 0.7189 0.3360 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20731.78394164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07535968 PAW double counting = 18949.26662894 -18804.81645470 entropy T*S EENTRO = 0.04828834 eigenvalues EBANDS = -2163.13161131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41327678 eV energy without entropy = -383.46156512 energy(sigma->0) = -383.42937290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4767943E-02 (-0.6994122E-03) number of electron 184.0000085 magnetization augmentation part 6.1490631 magnetization Broyden mixing: rms(total) = 0.15031E-01 rms(broyden)= 0.14993E-01 rms(prec ) = 0.20795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2177 3.4294 2.4912 1.2190 1.2190 0.8722 0.8722 0.9529 0.9529 0.7497 0.3401 0.2956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20740.48384767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17531407 PAW double counting = 18936.09809703 -18791.64044141 entropy T*S EENTRO = 0.04934986 eigenvalues EBANDS = -2154.54497051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41804473 eV energy without entropy = -383.46739459 energy(sigma->0) = -383.43449468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9693026E-02 (-0.7881117E-03) number of electron 184.0000084 magnetization augmentation part 6.1478889 magnetization Broyden mixing: rms(total) = 0.25650E-01 rms(broyden)= 0.25561E-01 rms(prec ) = 0.29522E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2436 3.5802 2.4965 1.2706 1.2706 0.9954 0.9954 1.1268 0.8527 0.8527 0.8467 0.3436 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20746.94173894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.21714306 PAW double counting = 18927.70675821 -18783.24802736 entropy T*S EENTRO = 0.05110961 eigenvalues EBANDS = -2148.14143623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42773775 eV energy without entropy = -383.47884736 energy(sigma->0) = -383.44477429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8793986E-02 (-0.7107164E-03) number of electron 184.0000084 magnetization augmentation part 6.1481732 magnetization Broyden mixing: rms(total) = 0.15267E-01 rms(broyden)= 0.15206E-01 rms(prec ) = 0.17344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2550 4.0505 2.4874 2.0113 1.1757 1.0092 1.0092 0.8958 0.8958 0.7220 0.7220 0.7014 0.3418 0.2930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20752.03633784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23926321 PAW double counting = 18924.40292779 -18779.94230913 entropy T*S EENTRO = 0.04977750 eigenvalues EBANDS = -2143.07830717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43653174 eV energy without entropy = -383.48630924 energy(sigma->0) = -383.45312424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3016550E-02 (-0.1645985E-03) number of electron 184.0000084 magnetization augmentation part 6.1482754 magnetization Broyden mixing: rms(total) = 0.13059E-01 rms(broyden)= 0.13051E-01 rms(prec ) = 0.15130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 4.9021 2.4989 2.4989 0.7967 0.7967 1.1711 1.0530 1.0530 0.8572 0.8572 0.7355 0.7355 0.3426 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20754.84216550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25626312 PAW double counting = 18920.29755193 -18775.83574609 entropy T*S EENTRO = 0.05004489 eigenvalues EBANDS = -2140.29395053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43954829 eV energy without entropy = -383.48959318 energy(sigma->0) = -383.45622992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5958493E-02 (-0.1343651E-03) number of electron 184.0000084 magnetization augmentation part 6.1482407 magnetization Broyden mixing: rms(total) = 0.46057E-02 rms(broyden)= 0.45723E-02 rms(prec ) = 0.59370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 5.4254 2.7168 2.4148 1.2110 1.1229 1.1229 0.8149 0.8149 0.8528 0.8528 0.8627 0.8627 0.7122 0.3426 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20758.23176159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27178855 PAW double counting = 18920.75972325 -18776.29795640 entropy T*S EENTRO = 0.05025725 eigenvalues EBANDS = -2136.92601174 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44550678 eV energy without entropy = -383.49576403 energy(sigma->0) = -383.46225920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5498475E-02 (-0.4177191E-04) number of electron 184.0000084 magnetization augmentation part 6.1482263 magnetization Broyden mixing: rms(total) = 0.35397E-02 rms(broyden)= 0.35310E-02 rms(prec ) = 0.45300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 5.9962 2.9455 2.4091 1.6816 0.8439 0.8439 1.1557 1.1557 0.9077 0.9077 0.7804 0.7804 0.7949 0.7949 0.3426 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20759.68372126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27024756 PAW double counting = 18922.18354504 -18777.72095029 entropy T*S EENTRO = 0.05044472 eigenvalues EBANDS = -2135.47902494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45100526 eV energy without entropy = -383.50144998 energy(sigma->0) = -383.46782016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6941826E-02 (-0.5086012E-04) number of electron 184.0000084 magnetization augmentation part 6.1481646 magnetization Broyden mixing: rms(total) = 0.44308E-02 rms(broyden)= 0.44231E-02 rms(prec ) = 0.49920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4876 6.6355 3.3720 2.3681 2.3681 0.8189 0.8189 1.1041 1.1041 0.8488 0.8488 1.0284 0.9593 0.9593 0.7096 0.7096 0.3426 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20760.91332810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26224391 PAW double counting = 18927.30438857 -18782.84061568 entropy T*S EENTRO = 0.05016541 eigenvalues EBANDS = -2134.24925509 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45794708 eV energy without entropy = -383.50811249 energy(sigma->0) = -383.47466889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3559175E-02 (-0.2003953E-04) number of electron 184.0000084 magnetization augmentation part 6.1482255 magnetization Broyden mixing: rms(total) = 0.28418E-02 rms(broyden)= 0.28365E-02 rms(prec ) = 0.32572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4820 7.1315 3.5101 2.3861 2.3861 0.8064 0.8064 1.0372 1.0372 1.0901 1.0901 1.0410 0.8444 0.8444 0.6839 0.6732 0.6732 0.3426 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20761.45833815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25771631 PAW double counting = 18929.50064948 -18785.03614118 entropy T*S EENTRO = 0.05035623 eigenvalues EBANDS = -2133.70420285 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46150626 eV energy without entropy = -383.51186249 energy(sigma->0) = -383.47829167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9904589E-03 (-0.4811047E-05) number of electron 184.0000084 magnetization augmentation part 6.1481849 magnetization Broyden mixing: rms(total) = 0.23853E-02 rms(broyden)= 0.23837E-02 rms(prec ) = 0.26953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 7.2755 3.5877 2.4641 2.4641 0.8183 0.8183 1.1061 1.1061 1.1596 0.8443 0.8443 0.9844 0.9844 0.8488 0.8488 0.7370 0.2925 0.3426 0.5589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20761.70350538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25675368 PAW double counting = 18928.98045531 -18784.51573990 entropy T*S EENTRO = 0.05027157 eigenvalues EBANDS = -2133.45918590 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46249672 eV energy without entropy = -383.51276829 energy(sigma->0) = -383.47925391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1202312E-02 (-0.1013796E-04) number of electron 184.0000084 magnetization augmentation part 6.1479549 magnetization Broyden mixing: rms(total) = 0.15554E-02 rms(broyden)= 0.15411E-02 rms(prec ) = 0.17400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4923 7.5155 3.7835 2.4926 2.4926 1.4748 0.8115 0.8115 1.2393 0.9770 0.9770 0.8871 0.8871 0.9935 0.9935 0.7582 0.7582 0.7804 0.3426 0.2925 0.5770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20761.78732938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25565042 PAW double counting = 18928.14008222 -18783.67557810 entropy T*S EENTRO = 0.05038054 eigenvalues EBANDS = -2133.37535863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46369903 eV energy without entropy = -383.51407956 energy(sigma->0) = -383.48049254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6836608E-03 (-0.2911907E-05) number of electron 184.0000084 magnetization augmentation part 6.1479247 magnetization Broyden mixing: rms(total) = 0.20035E-02 rms(broyden)= 0.20021E-02 rms(prec ) = 0.21908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 7.7309 4.1307 2.4767 2.4767 1.8577 0.8172 0.8172 1.2104 1.0612 1.0612 0.9312 0.9312 0.8965 0.8965 0.8275 0.8275 0.7386 0.7386 0.2925 0.3426 0.5756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20761.87531350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25467581 PAW double counting = 18927.49289370 -18783.02851042 entropy T*S EENTRO = 0.05039023 eigenvalues EBANDS = -2133.28697241 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46438269 eV energy without entropy = -383.51477292 energy(sigma->0) = -383.48117943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.4485474E-03 (-0.1643324E-05) number of electron 184.0000084 magnetization augmentation part 6.1479557 magnetization Broyden mixing: rms(total) = 0.84590E-03 rms(broyden)= 0.84421E-03 rms(prec ) = 0.95463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5715 8.1607 4.7692 2.6208 2.6208 2.0837 1.2688 0.8200 0.8200 1.0215 1.0215 1.0984 1.0984 0.8627 0.8627 0.9367 0.8780 0.8780 0.7716 0.7716 0.2925 0.3426 0.5733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20761.92302533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25413917 PAW double counting = 18927.77453396 -18783.31029742 entropy T*S EENTRO = 0.05036195 eigenvalues EBANDS = -2133.23899747 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46483124 eV energy without entropy = -383.51519319 energy(sigma->0) = -383.48161855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3794200E-03 (-0.2225675E-05) number of electron 184.0000084 magnetization augmentation part 6.1480264 magnetization Broyden mixing: rms(total) = 0.34525E-03 rms(broyden)= 0.34174E-03 rms(prec ) = 0.41015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5748 8.2800 5.1776 2.7122 2.5628 2.0688 1.2966 1.2966 0.9978 0.9978 0.8209 0.8209 1.1137 1.1137 0.8478 0.8478 0.8288 0.8288 0.8471 0.7747 0.7747 0.2925 0.3426 0.5766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20761.96310785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25320846 PAW double counting = 18927.59197223 -18783.12770800 entropy T*S EENTRO = 0.05033618 eigenvalues EBANDS = -2133.19836558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46521066 eV energy without entropy = -383.51554684 energy(sigma->0) = -383.48198938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1099442E-03 (-0.3080784E-06) number of electron 184.0000084 magnetization augmentation part 6.1480178 magnetization Broyden mixing: rms(total) = 0.31694E-03 rms(broyden)= 0.31655E-03 rms(prec ) = 0.36654E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6100 8.5180 5.2694 3.1632 2.6793 2.1988 1.3726 1.3726 1.1055 1.1055 0.8206 0.8206 1.2709 0.8596 0.8596 0.8792 0.8792 0.9225 0.9225 0.8847 0.7651 0.7651 0.2925 0.3426 0.5700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20761.97999886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25332613 PAW double counting = 18927.58520726 -18783.12104052 entropy T*S EENTRO = 0.05035491 eigenvalues EBANDS = -2133.18162342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46532060 eV energy without entropy = -383.51567551 energy(sigma->0) = -383.48210557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1220261E-03 (-0.3791422E-06) number of electron 184.0000084 magnetization augmentation part 6.1480159 magnetization Broyden mixing: rms(total) = 0.19640E-03 rms(broyden)= 0.19609E-03 rms(prec ) = 0.22270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6188 8.5001 5.7089 3.0746 2.6662 2.0664 2.0664 0.8205 0.8205 1.2645 1.2645 1.0068 1.0068 1.1485 1.1485 0.2925 0.3426 0.8506 0.8506 1.0191 0.8142 0.8142 0.7655 0.7655 0.8218 0.5698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20762.00659781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25325192 PAW double counting = 18927.23620721 -18782.77201388 entropy T*S EENTRO = 0.05033893 eigenvalues EBANDS = -2133.15508290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46544263 eV energy without entropy = -383.51578156 energy(sigma->0) = -383.48222227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4155904E-04 (-0.1793132E-06) number of electron 184.0000084 magnetization augmentation part 6.1480112 magnetization Broyden mixing: rms(total) = 0.15234E-03 rms(broyden)= 0.15207E-03 rms(prec ) = 0.17135E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6372 8.6281 5.7747 3.5414 2.5542 2.2790 1.8161 1.8161 1.0823 1.0823 0.8205 0.8205 1.2179 1.2179 1.0032 0.9783 0.9783 0.8502 0.8502 0.8548 0.8548 0.2925 0.3426 0.8297 0.7561 0.7561 0.5696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20762.01006057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25322692 PAW double counting = 18927.43548919 -18782.97131832 entropy T*S EENTRO = 0.05034493 eigenvalues EBANDS = -2133.15162022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46548419 eV energy without entropy = -383.51582911 energy(sigma->0) = -383.48226583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2880763E-04 (-0.1156994E-06) number of electron 184.0000084 magnetization augmentation part 6.1480065 magnetization Broyden mixing: rms(total) = 0.15778E-03 rms(broyden)= 0.15755E-03 rms(prec ) = 0.17434E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6528 8.7649 6.1563 3.7697 2.4728 2.4728 1.8035 1.8035 1.2794 1.2794 0.8204 0.8204 1.2420 1.0303 1.0303 1.0621 1.0621 0.2925 0.3426 0.8490 0.8490 0.8516 0.8516 0.7735 0.7735 0.8013 0.8013 0.5691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20762.02182252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25342095 PAW double counting = 18927.49469903 -18783.03051494 entropy T*S EENTRO = 0.05033975 eigenvalues EBANDS = -2133.14008916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46551299 eV energy without entropy = -383.51585274 energy(sigma->0) = -383.48229291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1213065E-04 (-0.7848115E-07) number of electron 184.0000084 magnetization augmentation part 6.1480132 magnetization Broyden mixing: rms(total) = 0.96034E-04 rms(broyden)= 0.95702E-04 rms(prec ) = 0.10354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6387 8.7667 6.2356 3.8638 2.5783 2.5783 1.8336 1.6038 1.3031 1.3031 1.4194 0.8204 0.8204 1.0266 1.0266 1.0622 1.0622 0.2925 0.3426 0.8516 0.8516 0.8669 0.8669 0.8310 0.8310 0.7526 0.7526 0.7708 0.5694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20762.02113845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25331102 PAW double counting = 18927.55246638 -18783.08827036 entropy T*S EENTRO = 0.05033989 eigenvalues EBANDS = -2133.14068750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46552512 eV energy without entropy = -383.51586501 energy(sigma->0) = -383.48230509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5012496E-05 (-0.3030766E-07) number of electron 184.0000084 magnetization augmentation part 6.1480132 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14404.68674830 -Hartree energ DENC = -20762.02128141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25327192 PAW double counting = 18927.55376548 -18783.08955708 entropy T*S EENTRO = 0.05033672 eigenvalues EBANDS = -2133.14051967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46553014 eV energy without entropy = -383.51586686 energy(sigma->0) = -383.48230904 -------------------------------------------------------------------------------------------------------- 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 -57.5851 2 -57.4245 3 -57.9657 4 -57.6545 5 -57.5637 6 -58.0267 7 -93.0685 8 -93.5225 9 -93.0512 10 -92.7787 11 -92.7669 12 -93.1832 13 -93.5814 14 -93.1337 15 -92.8172 16 -92.7810 17 -79.3692 18 -79.7110 19 -80.4317 20 -80.2474 21 -79.5151 22 -79.8139 23 -80.5044 24 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-64.76918 0.02600 -0.22099 -1.29168 augment 10.94561 10.20048 10.08090 -0.36413 1.46120 -0.05789 Kinetic 2746.20285 2742.20003 2722.19770 -7.51461 20.78730 3.49520 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.6516073 -11.0088789 -11.0663451 0.3475233 0.0392676 0.4000059 in kB -1.8961960 -1.9597973 -1.9700275 0.0618660 0.0069904 0.0712089 external PRESSURE = -1.9420069 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 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-.213E-13 0.995E-13 -.426E-13 -.394E+02 0.589E+02 0.314E+02 0.166E-02 -.760E-03 0.107E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.30767 10.55511 4.77331 0.001067 0.003913 -0.011673 7.86658 7.95209 4.04030 0.011195 -0.006019 0.006396 3.96072 9.13103 3.29223 0.003996 -0.004382 -0.003786 19.49824 12.76076 7.41689 0.007456 0.024104 0.011721 16.60348 11.60646 7.43815 0.039533 0.105884 -0.030536 17.99995 15.50355 7.41481 -0.003131 -0.016301 0.008213 7.92549 9.81549 4.14581 0.005075 0.006185 0.001028 4.90679 10.72557 3.55830 0.002995 -0.008586 0.000975 10.66929 10.80016 5.28684 0.002875 -0.018371 0.000040 13.34227 9.51031 5.29679 -0.006988 -0.073965 -0.002734 11.10011 8.45724 7.15347 0.007896 0.003767 -0.009076 18.31464 11.48428 6.69963 0.004930 0.027071 -0.027854 19.42805 14.49438 6.74463 -0.035759 -0.021837 -0.015842 19.22257 8.43149 6.64443 0.006610 0.030722 0.003071 17.27563 6.40383 5.58833 0.011683 0.009903 -0.009625 17.12273 7.32248 8.51354 0.001303 -0.006656 0.008620 8.30391 10.47871 2.67909 -0.001909 -0.023281 0.001419 9.12484 10.22109 5.21051 -0.006997 0.000463 -0.009067 5.64179 11.24148 2.14393 0.009072 -0.004280 0.007415 3.84641 11.94788 3.96176 0.012927 0.000667 0.001553 18.24382 11.64971 5.05317 -0.008214 0.032103 0.021179 18.90421 9.99039 7.06254 0.030577 -0.052749 0.004641 19.29815 14.27892 5.08723 0.017638 0.005908 0.002580 20.85533 15.32107 6.97929 0.022410 0.021887 0.005867 11.71232 9.54134 5.91101 -0.050363 0.003754 0.017823 10.22680 9.21380 8.43412 -0.015827 -0.007160 -0.007546 13.99826 11.10278 5.38748 0.013210 0.106926 -0.042461 17.86269 7.38850 6.91590 -0.008802 -0.004376 0.001491 18.17886 7.69740 9.81784 -0.001660 -0.014775 -0.003237 18.32733 5.14998 5.02909 -0.004389 0.017307 -0.016682 5.95948 9.98307 5.65041 -0.002681 -0.003296 0.001377 6.54262 11.57170 5.13599 0.004934 0.004130 -0.003054 7.53755 10.87967 2.21803 -0.007899 0.005792 -0.010527 7.71214 7.49266 5.02828 -0.002226 -0.003839 -0.004329 8.81849 7.57170 3.63873 -0.008516 -0.001307 0.005587 7.06370 7.60980 3.37002 -0.006929 -0.000654 -0.003292 3.16522 9.25434 2.54125 0.000495 0.003653 0.000576 3.49474 8.77562 4.22478 -0.002338 0.002843 0.001864 4.63308 8.33478 2.93767 -0.006508 0.004247 0.003193 5.08740 11.70347 1.49587 -0.011838 0.009546 -0.010187 2.99520 11.70103 4.35290 -0.013512 -0.009498 0.008847 11.16117 11.19887 3.93839 0.000209 0.004446 0.003490 10.63552 11.97630 6.20244 -0.000087 0.010242 0.008294 14.06571 8.46255 6.08753 -0.009509 0.022242 -0.018016 13.40830 9.16370 3.84685 -0.005221 -0.018457 -0.023888 10.15584 7.47408 6.54910 0.001593 0.002031 -0.002083 12.28437 7.77247 7.74256 0.001699 -0.001912 -0.003344 9.27811 9.54317 8.27019 0.000739 -0.002123 -0.001147 10.70691 9.82111 9.09424 0.001096 0.008465 0.006633 14.69012 11.40359 4.70137 -0.049098 -0.035692 0.027423 14.17536 11.54819 6.28657 -0.087616 -0.025768 -0.093886 19.37408 12.79196 8.51337 0.004746 -0.001818 -0.009086 20.51983 12.38529 7.23038 0.017033 0.003916 -0.002188 18.61446 12.49764 4.72621 -0.016049 -0.031436 0.012978 16.60635 11.40865 8.51703 0.015934 -0.001176 0.115175 15.94488 10.86802 6.96000 0.071422 -0.045187 0.028972 16.16831 12.60713 7.27190 0.040733 -0.057828 0.024196 17.97733 16.51169 6.97427 -0.000681 0.015230 -0.006896 18.06165 15.61350 8.50914 -0.000877 0.003472 -0.004659 17.03771 15.01979 7.18702 0.009235 0.008401 0.002046 19.53911 15.02692 4.51787 -0.000349 -0.006202 0.001184 20.86634 16.02203 7.64850 0.001912 0.000724 -0.001732 19.56910 8.33091 5.19290 -0.000517 0.003562 0.007480 20.39835 8.02441 7.46603 0.004096 0.002522 0.005343 16.02307 5.76380 6.08110 -0.005334 -0.000512 0.000971 17.03105 7.26125 4.39419 -0.000563 -0.004241 0.004608 16.00706 8.30992 8.60630 -0.005396 -0.001090 0.005649 16.60645 5.93365 8.68881 0.005658 -0.001083 -0.001700 18.37633 8.66904 10.04174 0.003203 0.011306 0.000535 18.98948 7.11515 10.01411 -0.000383 0.005230 0.002713 19.06588 5.37137 4.36505 -0.009252 -0.001310 0.001657 18.61361 4.39477 5.64756 0.000236 -0.015398 0.005308 ----------------------------------------------------------------------------------- total drift: -0.008806 -0.008905 0.010962 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4655301361 eV energy without entropy= -383.5158668608 energy(sigma->0) = -383.48230904 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.672 1.493 0.013 2.178 5 0.673 1.507 0.017 2.198 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.986 0.240 1.904 11 0.679 0.981 0.235 1.895 12 0.666 0.961 0.336 1.962 13 0.672 0.959 0.318 1.950 14 0.673 0.966 0.274 1.913 15 0.679 0.981 0.236 1.895 16 0.679 0.979 0.237 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.194 0.006 3.174 26 0.964 2.235 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.216 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 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 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.165 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563010. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7978. 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): 747.559 User time (sec): 673.647 System time (sec): 73.912 Elapsed time (sec): 748.516 Maximum memory used (kb): 1305928. Average memory used (kb): N/A Minor page faults: 394380 Major page faults: 0 Voluntary context switches: 12945