vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 00:07:29 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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.551 0.581 0.493- 55 1.09 56 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.166 0.536 0.241- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.439- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.573 0.320 0.368- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.74 28 1.75 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.67 20 0.131 0.597 0.268- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.467- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72 27 0.468 0.555 0.362- 51 1.02 50 1.02 10 1.72 28 0.593 0.370 0.457- 14 1.73 16 1.75 15 1.76 29 0.603 0.385 0.650- 70 1.02 69 1.02 16 1.74 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.72 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.543 0.152- 17 0.98 34 0.260 0.374 0.339- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.102 0.585 0.295- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.472 0.423 0.410- 10 1.50 45 0.450 0.458 0.261- 10 1.49 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.570 0.318- 27 1.02 51 0.474 0.577 0.422- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.681 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.551 0.571 0.564- 5 1.09 56 0.530 0.544 0.461- 5 1.10 57 0.537 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.506- 24 0.97 63 0.650 0.417 0.342- 14 1.49 64 0.677 0.402 0.494- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.02 70 0.630 0.356 0.663- 29 1.02 71 0.633 0.269 0.287- 30 1.02 72 0.618 0.220 0.372- 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) 0.212885270 0.527301760 0.322476640 0.264859010 0.397135960 0.273626940 0.134665810 0.456041250 0.223757010 0.647348810 0.638555070 0.490100330 0.551492680 0.581130300 0.492729450 0.597374480 0.775667920 0.490069270 0.266820040 0.490309090 0.280729510 0.166219240 0.535750030 0.241461150 0.358309380 0.539482310 0.356776750 0.446995060 0.474764340 0.356856530 0.372615400 0.422458530 0.481300100 0.608022770 0.574831480 0.442660860 0.644968840 0.725231040 0.445364720 0.638044530 0.422064790 0.438591960 0.573332450 0.320437000 0.368272300 0.567877650 0.366560540 0.562512400 0.279414740 0.523341630 0.182887690 0.306805030 0.510592370 0.351603740 0.190674390 0.561626470 0.147239720 0.130872660 0.596808850 0.268434890 0.605324270 0.583027490 0.332734420 0.627513800 0.499983390 0.466571490 0.640599500 0.714414110 0.334819150 0.692554530 0.766565060 0.460992030 0.393003240 0.476581020 0.398402080 0.343514270 0.460174620 0.566571490 0.468291800 0.554771000 0.361922140 0.592849600 0.370016430 0.457186530 0.603426930 0.385365970 0.650238380 0.608184720 0.258006280 0.330895120 0.201300440 0.498660980 0.380921580 0.220760170 0.578110800 0.346632100 0.253925310 0.543498080 0.152103490 0.259717150 0.374114720 0.339440430 0.296582080 0.378055140 0.246911830 0.238091710 0.380007660 0.228968800 0.108154250 0.462259090 0.173692170 0.119128430 0.438305450 0.285952470 0.157076410 0.416242420 0.200127670 0.172193380 0.584708410 0.103992570 0.102481130 0.584524490 0.294511780 0.374663760 0.559466480 0.266946590 0.357161610 0.598292840 0.417732060 0.471508280 0.422837500 0.409998610 0.449610520 0.457570270 0.260660090 0.341190310 0.373232540 0.440870810 0.412136000 0.388121740 0.520396940 0.311930250 0.476672960 0.555618980 0.359513800 0.490577690 0.610520240 0.492158000 0.569592220 0.317933290 0.474238280 0.576955740 0.421707820 0.643175200 0.640070560 0.563199980 0.681389870 0.619824650 0.477724920 0.617825370 0.625336220 0.310819160 0.551089620 0.571060990 0.564422390 0.530172160 0.543651390 0.460871110 0.536505540 0.630689330 0.480746010 0.596594790 0.826078420 0.460641570 0.599409550 0.781172930 0.563020800 0.565291080 0.751515220 0.474867630 0.648666500 0.751817380 0.296888130 0.692908240 0.801578920 0.505587250 0.649665720 0.417063970 0.341915860 0.677317570 0.401756990 0.493516060 0.531471540 0.288727580 0.401136680 0.565056510 0.363557980 0.288717740 0.530936500 0.415969560 0.569688990 0.550936670 0.297120070 0.575071560 0.609897490 0.433989050 0.665228910 0.630387930 0.356219880 0.663435260 0.632835280 0.269061590 0.286740480 0.617762580 0.220236960 0.372142540 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) 0.21288527 0.52730176 0.32247664 0.26485901 0.39713596 0.27362694 0.13466581 0.45604125 0.22375701 0.64734881 0.63855507 0.49010033 0.55149268 0.58113030 0.49272945 0.59737448 0.77566792 0.49006927 0.26682004 0.49030909 0.28072951 0.16621924 0.53575003 0.24146115 0.35830938 0.53948231 0.35677675 0.44699506 0.47476434 0.35685653 0.37261540 0.42245853 0.48130010 0.60802277 0.57483148 0.44266086 0.64496884 0.72523104 0.44536472 0.63804453 0.42206479 0.43859196 0.57333245 0.32043700 0.36827230 0.56787765 0.36656054 0.56251240 0.27941474 0.52334163 0.18288769 0.30680503 0.51059237 0.35160374 0.19067439 0.56162647 0.14723972 0.13087266 0.59680885 0.26843489 0.60532427 0.58302749 0.33273442 0.62751380 0.49998339 0.46657149 0.64059950 0.71441411 0.33481915 0.69255453 0.76656506 0.46099203 0.39300324 0.47658102 0.39840208 0.34351427 0.46017462 0.56657149 0.46829180 0.55477100 0.36192214 0.59284960 0.37001643 0.45718653 0.60342693 0.38536597 0.65023838 0.60818472 0.25800628 0.33089512 0.20130044 0.49866098 0.38092158 0.22076017 0.57811080 0.34663210 0.25392531 0.54349808 0.15210349 0.25971715 0.37411472 0.33944043 0.29658208 0.37805514 0.24691183 0.23809171 0.38000766 0.22896880 0.10815425 0.46225909 0.17369217 0.11912843 0.43830545 0.28595247 0.15707641 0.41624242 0.20012767 0.17219338 0.58470841 0.10399257 0.10248113 0.58452449 0.29451178 0.37466376 0.55946648 0.26694659 0.35716161 0.59829284 0.41773206 0.47150828 0.42283750 0.40999861 0.44961052 0.45757027 0.26066009 0.34119031 0.37323254 0.44087081 0.41213600 0.38812174 0.52039694 0.31193025 0.47667296 0.55561898 0.35951380 0.49057769 0.61052024 0.49215800 0.56959222 0.31793329 0.47423828 0.57695574 0.42170782 0.64317520 0.64007056 0.56319998 0.68138987 0.61982465 0.47772492 0.61782537 0.62533622 0.31081916 0.55108962 0.57106099 0.56442239 0.53017216 0.54365139 0.46087111 0.53650554 0.63068933 0.48074601 0.59659479 0.82607842 0.46064157 0.59940955 0.78117293 0.56302080 0.56529108 0.75151522 0.47486763 0.64866650 0.75181738 0.29688813 0.69290824 0.80157892 0.50558725 0.64966572 0.41706397 0.34191586 0.67731757 0.40175699 0.49351606 0.53147154 0.28872758 0.40113668 0.56505651 0.36355798 0.28871774 0.53093650 0.41596956 0.56968899 0.55093667 0.29712007 0.57507156 0.60989749 0.43398905 0.66522891 0.63038793 0.35621988 0.66343526 0.63283528 0.26906159 0.28674048 0.61776258 0.22023696 0.37214254 position of ions in cartesian coordinates (Angst): 6.38655810 10.54603520 4.83714960 7.94577030 7.94271920 4.10440410 4.03997430 9.12082500 3.35635515 19.42046430 12.77110140 7.35150495 16.54478040 11.62260600 7.39094175 17.92123440 15.51335840 7.35103905 8.00460120 9.80618180 4.21094265 4.98657720 10.71500060 3.62191725 10.74928140 10.78964620 5.35165125 13.40985180 9.49528680 5.35284795 11.17846200 8.44917060 7.21950150 18.24068310 11.49662960 6.63991290 19.34906520 14.50462080 6.68047080 19.14133590 8.44129580 6.57887940 17.19997350 6.40874000 5.52408450 17.03632950 7.33121080 8.43768600 8.38244220 10.46683260 2.74331535 9.20415090 10.21184740 5.27405610 5.72023170 11.23252940 2.20859580 3.92617980 11.93617700 4.02652335 18.15972810 11.66054980 4.99101630 18.82541400 9.99966780 6.99857235 19.21798500 14.28828220 5.02228725 20.77663590 15.33130120 6.91488045 11.79009720 9.53162040 5.97603120 10.30542810 9.20349240 8.49857235 14.04875400 11.09542000 5.42883210 17.78548800 7.40032860 6.85779795 18.10280790 7.70731940 9.75357570 18.24554160 5.16012560 4.96342680 6.03901320 9.97321960 5.71382370 6.62280510 11.56221600 5.19948150 7.61775930 10.86996160 2.28155235 7.79151450 7.48229440 5.09160645 8.89746240 7.56110280 3.70367745 7.14275130 7.60015320 3.43453200 3.24462750 9.24518180 2.60538255 3.57385290 8.76610900 4.28928705 4.71229230 8.32484840 3.00191505 5.16580140 11.69416820 1.55988855 3.07443390 11.69048980 4.41767670 11.23991280 11.18932960 4.00419885 10.71484830 11.96585680 6.26598090 14.14524840 8.45675000 6.14997915 13.48831560 9.15140540 3.90990135 10.23570930 7.46465080 6.61306215 12.36408000 7.76243480 7.80595410 9.35790750 9.53345920 8.33428470 10.78541400 9.81155380 9.15780360 14.76474000 11.39184440 4.76899935 14.22714840 11.53911480 6.32561730 19.29525600 12.80141120 8.44799970 20.44169610 12.39649300 7.16587380 18.53476110 12.50672440 4.66228740 16.53268860 11.42121980 8.46633585 15.90516480 10.87302780 6.91306665 16.09516620 12.61378660 7.21119015 17.89784370 16.52156840 6.90962355 17.98228650 15.62345860 8.44531200 16.95873240 15.03030440 7.12301445 19.45999500 15.03634760 4.45332195 20.78724720 16.03157840 7.58380875 19.48997160 8.34127940 5.12873790 20.31952710 8.03513980 7.40274090 15.94414620 5.77455160 6.01705020 16.95169530 7.27115960 4.33076610 15.92809500 8.31939120 8.54533485 16.52810010 5.94240140 8.62607340 18.29692470 8.67978100 9.97843365 18.91163790 7.12439760 9.95152890 18.98505840 5.38123180 4.30110720 18.53287740 4.40473920 5.58213810 -------------------------------------------------------------------------------------------------------- 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 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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 1419 (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) : 0.1450843E+04 (-0.4421421E+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 = 14629.80278363 -Hartree energ DENC = -20146.13154080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12520631 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01239556 eigenvalues EBANDS = -1102.81578786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.84300902 eV energy without entropy = 1450.83061346 energy(sigma->0) = 1450.83887717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218122E+04 (-0.1143193E+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 = 14629.80278363 -Hartree energ DENC = -20146.13154080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12520631 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06026092 eigenvalues EBANDS = -2320.98538580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.72127644 eV energy without entropy = 232.66101552 energy(sigma->0) = 232.70118947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5937742E+03 (-0.5905518E+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 = 14629.80278363 -Hartree energ DENC = -20146.13154080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12520631 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02453291 eigenvalues EBANDS = -2914.72388202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.05294779 eV energy without entropy = -361.07748070 energy(sigma->0) = -361.06112542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7213680E+02 (-0.7189506E+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 = 14629.80278363 -Hartree energ DENC = -20146.13154080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12520631 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03971933 eigenvalues EBANDS = -2986.87587006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.18974941 eV energy without entropy = -433.22946874 energy(sigma->0) = -433.20298919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1647251E+01 (-0.1644428E+01) number of electron 184.0000107 magnetization augmentation part 8.2844391 magnetization Broyden mixing: rms(total) = 0.42637E+01 rms(broyden)= 0.42612E+01 rms(prec ) = 0.44234E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20146.13154080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.12520631 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04001061 eigenvalues EBANDS = -2988.52341233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83700039 eV energy without entropy = -434.87701101 energy(sigma->0) = -434.85033726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4589084E+02 (-0.1471609E+02) number of electron 184.0000090 magnetization augmentation part 6.3933458 magnetization Broyden mixing: rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01 rms(prec ) = 0.21196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1527 1.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20574.48163281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.39342525 PAW double counting = 10133.26814897 -9987.77738774 entropy T*S EENTRO = 0.05400794 eigenvalues EBANDS = -2534.44720877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.94615794 eV energy without entropy = -389.00016588 energy(sigma->0) = -388.96416059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3460287E+01 (-0.1327513E+01) number of electron 184.0000090 magnetization augmentation part 6.1022405 magnetization Broyden mixing: rms(total) = 0.10393E+01 rms(broyden)= 0.10390E+01 rms(prec ) = 0.10643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20717.83534564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.59702292 PAW double counting = 15047.45651136 -14902.69506917 entropy T*S EENTRO = 0.03906029 eigenvalues EBANDS = -2395.09253979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.48587081 eV energy without entropy = -385.52493109 energy(sigma->0) = -385.49889090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1434241E+01 (-0.1928000E+00) number of electron 184.0000091 magnetization augmentation part 6.1952165 magnetization Broyden mixing: rms(total) = 0.43857E+00 rms(broyden)= 0.43848E+00 rms(prec ) = 0.45882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 2.2242 1.0674 1.0674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20791.06990861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.57763864 PAW double counting = 17272.29833918 -17127.75083803 entropy T*S EENTRO = 0.04238080 eigenvalues EBANDS = -2324.19373065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.05162944 eV energy without entropy = -384.09401024 energy(sigma->0) = -384.06575638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5515054E+00 (-0.1861803E+00) number of electron 184.0000092 magnetization augmentation part 6.1738826 magnetization Broyden mixing: rms(total) = 0.13244E+00 rms(broyden)= 0.13227E+00 rms(prec ) = 0.15088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 2.3070 1.0260 1.0260 0.8665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20871.61463459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.56610051 PAW double counting = 18894.46385900 -18750.20945127 entropy T*S EENTRO = 0.03692433 eigenvalues EBANDS = -2246.78741122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50012401 eV energy without entropy = -383.53704835 energy(sigma->0) = -383.51243212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7132274E-01 (-0.2117368E-01) number of electron 184.0000092 magnetization augmentation part 6.1599666 magnetization Broyden mixing: rms(total) = 0.93482E-01 rms(broyden)= 0.93385E-01 rms(prec ) = 0.11015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 2.3055 1.1685 0.9599 0.8395 0.8395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20892.10409823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20609298 PAW double counting = 19042.34225181 -18898.07667176 entropy T*S EENTRO = 0.03871810 eigenvalues EBANDS = -2226.87958339 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42880128 eV energy without entropy = -383.46751938 energy(sigma->0) = -383.44170731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2771637E-01 (-0.1033901E-01) number of electron 184.0000091 magnetization augmentation part 6.1575806 magnetization Broyden mixing: rms(total) = 0.75480E-01 rms(broyden)= 0.75366E-01 rms(prec ) = 0.91456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1981 2.2189 1.4872 1.0793 1.0793 0.8465 0.4773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20902.65563360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.40700739 PAW double counting = 19051.25983023 -18906.95806714 entropy T*S EENTRO = 0.04344715 eigenvalues EBANDS = -2216.54215816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40108491 eV energy without entropy = -383.44453206 energy(sigma->0) = -383.41556729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3023797E-01 (-0.3897260E-02) number of electron 184.0000091 magnetization augmentation part 6.1583094 magnetization Broyden mixing: rms(total) = 0.45493E-01 rms(broyden)= 0.45368E-01 rms(prec ) = 0.61225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2185 2.0937 2.0937 1.1325 1.1325 0.8205 0.8205 0.4362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20917.82837183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63809115 PAW double counting = 19027.36060868 -18883.00237903 entropy T*S EENTRO = 0.05167135 eigenvalues EBANDS = -2201.63495649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37084694 eV energy without entropy = -383.42251829 energy(sigma->0) = -383.38807073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1030619E-01 (-0.5432866E-02) number of electron 184.0000091 magnetization augmentation part 6.1549371 magnetization Broyden mixing: rms(total) = 0.80259E-01 rms(broyden)= 0.80063E-01 rms(prec ) = 0.91315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 2.2907 2.2907 1.0677 1.0677 0.9461 0.9461 0.4349 0.4126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20933.54989715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91194015 PAW double counting = 19019.73814773 -18875.34671161 entropy T*S EENTRO = 0.04930311 eigenvalues EBANDS = -2186.20781222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36054075 eV energy without entropy = -383.40984386 energy(sigma->0) = -383.37697512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5081493E-02 (-0.8235061E-02) number of electron 184.0000091 magnetization augmentation part 6.1541964 magnetization Broyden mixing: rms(total) = 0.50395E-01 rms(broyden)= 0.50095E-01 rms(prec ) = 0.60382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1194 2.3537 2.3537 1.0272 1.0272 1.0603 1.0603 0.4649 0.4649 0.2625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20942.12109360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04414831 PAW double counting = 19009.87784480 -18865.47178472 entropy T*S EENTRO = 0.05293239 eigenvalues EBANDS = -2177.78199567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35545926 eV energy without entropy = -383.40839165 energy(sigma->0) = -383.37310339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1066836E-02 (-0.1955271E-02) number of electron 184.0000091 magnetization augmentation part 6.1510932 magnetization Broyden mixing: rms(total) = 0.37073E-01 rms(broyden)= 0.36985E-01 rms(prec ) = 0.45571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1392 2.6063 2.6063 1.0714 1.0714 1.0736 1.0736 0.7814 0.4789 0.3148 0.3148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20948.11934292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13549486 PAW double counting = 19005.70224980 -18861.28921201 entropy T*S EENTRO = 0.05111534 eigenvalues EBANDS = -2171.87918672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35439242 eV energy without entropy = -383.40550776 energy(sigma->0) = -383.37143087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5263460E-03 (-0.8695465E-03) number of electron 184.0000091 magnetization augmentation part 6.1508809 magnetization Broyden mixing: rms(total) = 0.23979E-01 rms(broyden)= 0.23914E-01 rms(prec ) = 0.30286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1827 3.3480 2.4774 1.1662 1.1662 1.1137 0.9363 0.9363 0.6252 0.6252 0.3074 0.3074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20958.79900785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26021826 PAW double counting = 18985.56368629 -18841.13051101 entropy T*S EENTRO = 0.05076258 eigenvalues EBANDS = -2161.34455626 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35491877 eV energy without entropy = -383.40568135 energy(sigma->0) = -383.37183963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5262287E-02 (-0.9995457E-03) number of electron 184.0000091 magnetization augmentation part 6.1501038 magnetization Broyden mixing: rms(total) = 0.23255E-01 rms(broyden)= 0.23118E-01 rms(prec ) = 0.27446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 3.5642 2.4881 1.3341 1.3341 0.9532 0.9532 1.0016 1.0016 0.5532 0.5532 0.3100 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20968.12061951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36395681 PAW double counting = 18974.94600675 -18830.50224643 entropy T*S EENTRO = 0.04862302 eigenvalues EBANDS = -2152.14039092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36018106 eV energy without entropy = -383.40880408 energy(sigma->0) = -383.37638873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1071643E-01 (-0.3167030E-03) number of electron 184.0000091 magnetization augmentation part 6.1502832 magnetization Broyden mixing: rms(total) = 0.68044E-02 rms(broyden)= 0.67407E-02 rms(prec ) = 0.10388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3303 4.7491 2.4857 2.2052 1.2448 1.0846 1.0846 0.8981 0.8981 0.8870 0.5685 0.5685 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20974.92544163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39969582 PAW double counting = 18966.29266738 -18821.84517965 entropy T*S EENTRO = 0.04948012 eigenvalues EBANDS = -2145.38660874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37089748 eV energy without entropy = -383.42037760 energy(sigma->0) = -383.38739086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1052475E-01 (-0.2288084E-03) number of electron 184.0000091 magnetization augmentation part 6.1502359 magnetization Broyden mixing: rms(total) = 0.77470E-02 rms(broyden)= 0.77283E-02 rms(prec ) = 0.91399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 5.5343 2.6463 2.3889 1.2758 1.0987 1.0987 0.9266 0.9266 0.9232 0.9232 0.5791 0.5791 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20982.24791150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43809520 PAW double counting = 18959.69913294 -18815.24849826 entropy T*S EENTRO = 0.04988282 eigenvalues EBANDS = -2138.11661266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38142223 eV energy without entropy = -383.43130506 energy(sigma->0) = -383.39804984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7345555E-02 (-0.1141866E-03) number of electron 184.0000091 magnetization augmentation part 6.1499412 magnetization Broyden mixing: rms(total) = 0.81616E-02 rms(broyden)= 0.81558E-02 rms(prec ) = 0.90559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3672 5.7733 2.6758 2.4660 1.2104 1.2104 1.1902 0.9743 0.9743 0.8651 0.8651 0.5897 0.5897 0.5041 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20984.46002532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44112723 PAW double counting = 18961.34353894 -18816.89394885 entropy T*S EENTRO = 0.04976007 eigenvalues EBANDS = -2135.91370908 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38876779 eV energy without entropy = -383.43852785 energy(sigma->0) = -383.40535448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3597948E-02 (-0.1915889E-04) number of electron 184.0000091 magnetization augmentation part 6.1496850 magnetization Broyden mixing: rms(total) = 0.58173E-02 rms(broyden)= 0.58134E-02 rms(prec ) = 0.65571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 6.2864 3.0352 2.4388 1.5815 1.2911 1.2911 0.9014 0.9014 0.9820 0.9820 0.7910 0.7910 0.5714 0.5714 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20985.08162426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43924790 PAW double counting = 18965.63790352 -18821.18890818 entropy T*S EENTRO = 0.04973407 eigenvalues EBANDS = -2135.29320801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39236574 eV energy without entropy = -383.44209980 energy(sigma->0) = -383.40894376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5449861E-02 (-0.3671841E-04) number of electron 184.0000091 magnetization augmentation part 6.1496671 magnetization Broyden mixing: rms(total) = 0.28227E-02 rms(broyden)= 0.28034E-02 rms(prec ) = 0.33633E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4870 7.0119 3.3916 2.3861 2.0221 1.3313 1.0596 1.0596 0.9548 0.9548 0.8579 0.8579 0.8138 0.8138 0.5721 0.5721 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20985.92165374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43007148 PAW double counting = 18970.06761619 -18825.61844307 entropy T*S EENTRO = 0.04940203 eigenvalues EBANDS = -2134.44929771 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39781560 eV energy without entropy = -383.44721762 energy(sigma->0) = -383.41428294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2611456E-02 (-0.1970780E-04) number of electron 184.0000091 magnetization augmentation part 6.1497542 magnetization Broyden mixing: rms(total) = 0.35928E-02 rms(broyden)= 0.35814E-02 rms(prec ) = 0.39511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 7.2597 3.6652 2.3282 2.3282 1.2398 1.2398 0.9264 0.9264 1.0231 1.0231 0.9581 0.9581 0.7039 0.7039 0.5753 0.5753 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.30045195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42540108 PAW double counting = 18971.63372498 -18827.18411269 entropy T*S EENTRO = 0.04935801 eigenvalues EBANDS = -2134.06883570 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40042705 eV energy without entropy = -383.44978506 energy(sigma->0) = -383.41687972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1495574E-02 (-0.6355649E-05) number of electron 184.0000091 magnetization augmentation part 6.1497844 magnetization Broyden mixing: rms(total) = 0.14518E-02 rms(broyden)= 0.14437E-02 rms(prec ) = 0.16376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 7.5913 3.8884 2.4635 2.4635 1.2054 1.2054 1.2083 1.2083 0.9851 0.9851 0.9314 0.9314 0.8481 0.7490 0.7490 0.5739 0.5739 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.42716576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42223446 PAW double counting = 18971.86005356 -18827.41026744 entropy T*S EENTRO = 0.04952347 eigenvalues EBANDS = -2133.94079013 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40192263 eV energy without entropy = -383.45144610 energy(sigma->0) = -383.41843045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1026041E-02 (-0.4437576E-05) number of electron 184.0000091 magnetization augmentation part 6.1496853 magnetization Broyden mixing: rms(total) = 0.12005E-02 rms(broyden)= 0.12001E-02 rms(prec ) = 0.13551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5852 7.9044 4.5245 2.5861 2.5861 1.5234 1.5234 1.0166 1.0166 1.0658 1.0248 1.0248 0.9111 0.9111 0.8320 0.7421 0.7421 0.5747 0.5747 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.53918299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42164545 PAW double counting = 18971.53420721 -18827.08430547 entropy T*S EENTRO = 0.04950033 eigenvalues EBANDS = -2133.82930242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40294867 eV energy without entropy = -383.45244900 energy(sigma->0) = -383.41944878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6085561E-03 (-0.2335310E-05) number of electron 184.0000091 magnetization augmentation part 6.1496787 magnetization Broyden mixing: rms(total) = 0.59380E-03 rms(broyden)= 0.59052E-03 rms(prec ) = 0.69094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6087 8.1653 4.7380 2.6593 2.6593 1.7860 1.5331 1.1420 1.1420 0.9704 0.9704 1.0275 1.0275 0.9807 0.8584 0.8584 0.7474 0.7474 0.5747 0.5747 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.58905485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42057312 PAW double counting = 18971.34054661 -18826.89068236 entropy T*S EENTRO = 0.04952700 eigenvalues EBANDS = -2133.77895598 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40355722 eV energy without entropy = -383.45308423 energy(sigma->0) = -383.42006622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2551820E-03 (-0.7598896E-06) number of electron 184.0000091 magnetization augmentation part 6.1496917 magnetization Broyden mixing: rms(total) = 0.49082E-03 rms(broyden)= 0.49051E-03 rms(prec ) = 0.57336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6389 8.3026 5.2588 2.7219 2.5586 1.9193 1.9193 1.0354 1.0354 1.1421 1.0983 1.0983 1.0560 1.0560 0.9112 0.9112 0.7789 0.7421 0.7421 0.5746 0.5746 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.62251819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42060120 PAW double counting = 18970.97379437 -18826.52394552 entropy T*S EENTRO = 0.04952656 eigenvalues EBANDS = -2133.74576005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40381241 eV energy without entropy = -383.45333897 energy(sigma->0) = -383.42032126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1465319E-03 (-0.5625103E-06) number of electron 184.0000091 magnetization augmentation part 6.1496766 magnetization Broyden mixing: rms(total) = 0.32426E-03 rms(broyden)= 0.32168E-03 rms(prec ) = 0.37368E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6683 8.4346 5.5765 3.0743 2.6043 2.0917 1.4694 1.3824 1.3824 1.2590 1.2590 1.0390 1.0390 0.9090 0.9090 0.9274 0.9274 0.8049 0.7569 0.7569 0.5746 0.5746 0.3097 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.63714068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42052861 PAW double counting = 18971.05742874 -18826.60768988 entropy T*S EENTRO = 0.04948087 eigenvalues EBANDS = -2133.73105582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40395894 eV energy without entropy = -383.45343980 energy(sigma->0) = -383.42045256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9988197E-04 (-0.3423901E-06) number of electron 184.0000091 magnetization augmentation part 6.1496656 magnetization Broyden mixing: rms(total) = 0.23015E-03 rms(broyden)= 0.22997E-03 rms(prec ) = 0.25929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6691 8.5211 5.7865 3.2955 2.6140 1.9082 1.9082 1.4467 1.4467 1.1961 1.1961 1.0030 1.0030 0.3097 0.3097 0.9039 0.9039 0.9949 0.9371 0.9371 0.5746 0.5746 0.7516 0.7516 0.7848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.65903078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42074173 PAW double counting = 18970.77821626 -18826.32847987 entropy T*S EENTRO = 0.04949206 eigenvalues EBANDS = -2133.70948745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40405882 eV energy without entropy = -383.45355088 energy(sigma->0) = -383.42055617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3124900E-04 (-0.1790288E-06) number of electron 184.0000091 magnetization augmentation part 6.1496579 magnetization Broyden mixing: rms(total) = 0.23143E-03 rms(broyden)= 0.23103E-03 rms(prec ) = 0.24927E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6631 8.5964 5.9543 3.5269 2.5076 2.3297 1.6558 1.3295 1.3295 1.3444 1.1111 1.1111 0.3097 0.3097 1.0010 1.0010 0.9300 0.9300 0.9716 0.9716 0.5746 0.5746 0.9197 0.7562 0.7562 0.7758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.66487640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42071264 PAW double counting = 18970.68628739 -18826.23654114 entropy T*S EENTRO = 0.04950705 eigenvalues EBANDS = -2133.70366884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40409007 eV energy without entropy = -383.45359712 energy(sigma->0) = -383.42059242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1455883E-04 (-0.6730769E-07) number of electron 184.0000091 magnetization augmentation part 6.1496613 magnetization Broyden mixing: rms(total) = 0.19672E-03 rms(broyden)= 0.19669E-03 rms(prec ) = 0.21321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7006 8.6327 6.1867 3.7293 2.6661 2.4906 1.6331 1.6331 1.4713 1.4713 1.2384 1.2384 1.0080 1.0080 0.3097 0.3097 1.0555 1.0555 0.9078 0.9078 0.5746 0.5746 0.9131 0.9131 0.7511 0.7511 0.7857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.66888333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42069021 PAW double counting = 18970.63906686 -18826.18931045 entropy T*S EENTRO = 0.04950660 eigenvalues EBANDS = -2133.69966373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40410463 eV energy without entropy = -383.45361122 energy(sigma->0) = -383.42060683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2217889E-04 (-0.1354111E-06) number of electron 184.0000091 magnetization augmentation part 6.1496935 magnetization Broyden mixing: rms(total) = 0.14314E-03 rms(broyden)= 0.14274E-03 rms(prec ) = 0.15046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7054 8.7710 6.4235 4.1156 2.6359 2.6359 1.8921 1.8921 1.2380 1.2380 1.0213 1.0213 1.1727 1.1727 1.1620 1.1620 0.3097 0.3097 0.9039 0.9039 0.5746 0.5746 0.9712 0.7559 0.7559 0.8175 0.8175 0.7962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.67213976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42052076 PAW double counting = 18970.63932024 -18826.18954887 entropy T*S EENTRO = 0.04949881 eigenvalues EBANDS = -2133.69626721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40412681 eV energy without entropy = -383.45362562 energy(sigma->0) = -383.42062641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6147588E-05 (-0.3910237E-07) number of electron 184.0000091 magnetization augmentation part 6.1496935 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14629.80278363 -Hartree energ DENC = -20986.67759821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42065404 PAW double counting = 18970.70450893 -18826.25475973 entropy T*S EENTRO = 0.04949800 eigenvalues EBANDS = -2133.69092520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40413295 eV energy without entropy = -383.45363096 energy(sigma->0) = -383.42063229 -------------------------------------------------------------------------------------------------------- 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 -57.5763 2 -57.4130 3 -57.9591 4 -57.6513 5 -57.5573 6 -58.0331 7 -93.0570 8 -93.5116 9 -93.0408 10 -92.7651 11 -92.7603 12 -93.1819 13 -93.5894 14 -93.1314 15 -92.8244 16 -92.7954 17 -79.3591 18 -79.7019 19 -80.4274 20 -80.2380 21 -79.5311 22 -79.8153 23 -80.5061 24 -80.3130 25 -71.9730 26 -72.2045 27 -72.2389 28 -71.9369 29 -72.1585 30 -72.3065 31 -41.6961 32 -41.6025 33 -43.4080 34 -41.2106 35 -41.1653 36 -41.2726 37 -41.7560 38 -41.7911 39 -41.7256 40 -44.7504 41 -44.6840 42 -39.7422 43 -39.7311 44 -39.6918 45 -39.7789 46 -39.7004 47 -39.7825 48 -42.9127 49 -42.9274 50 -42.9038 51 -42.9860 52 -41.7780 53 -41.6969 54 -43.5409 55 -41.4621 56 -41.4202 57 -41.5213 58 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-5.8864 2.00001 89 -5.3877 2.05826 90 -5.3681 2.03731 91 -5.3482 2.00212 92 -5.3140 1.90230 93 -0.8349 -0.00000 94 -0.7576 -0.00000 95 -0.3781 -0.00000 96 -0.3003 -0.00000 97 -0.1923 -0.00000 98 -0.1080 -0.00000 99 -0.0428 -0.00000 100 -0.0013 -0.00000 101 0.1545 0.00000 102 0.2563 0.00000 103 0.2865 0.00000 104 0.3478 0.00000 105 0.3896 0.00000 106 0.4095 0.00000 107 0.5236 0.00000 108 0.5432 0.00000 109 0.5700 0.00000 110 0.6213 0.00000 111 0.6593 0.00000 112 0.6745 0.00000 113 0.6812 0.00000 114 0.7095 0.00000 115 0.7538 0.00000 116 0.7859 0.00000 117 0.8094 0.00000 118 0.8232 0.00000 119 0.8452 0.00000 120 0.8610 0.00000 121 0.9127 0.00000 122 0.9220 0.00000 123 0.9441 0.00000 124 1.0571 0.00000 125 1.0743 0.00000 126 1.0854 0.00000 127 1.0964 0.00000 128 1.1215 0.00000 129 1.1679 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639 total augmentation occupancy for first ion, spin component: 1 7.248 -3.071 0.100 0.202 -0.036 0.015 0.031 -0.006 -3.071 1.328 -0.075 -0.160 0.035 -0.008 -0.018 0.004 0.100 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.202 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4971.10977 4138.74466 5519.93554 665.45320 -458.63044 1327.50372 Hartree 6938.26836 6274.06100 7774.35326 566.13261 -386.98306 1280.62920 E(xc) -723.98601 -724.32407 -724.11126 0.28091 -0.29997 -0.00589 Local -13900.12320-12402.08217-15262.29284 -1223.92136 823.94446 -2610.48982 n-local -65.19330 -62.91819 -64.73001 -0.33997 -0.28446 -2.15116 augment 10.91753 10.19732 10.07277 -0.34351 1.45342 0.00223 Kinetic 2746.83122 2743.02348 2723.49486 -6.90497 21.03509 4.56127 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.4128706 -10.5352258 -10.5149549 0.3569066 0.2350379 0.0495446 in kB -1.6756764 -1.8754778 -1.8718691 0.0635364 0.0418414 0.0088199 external PRESSURE = -1.8076745 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.993E+02 -.310E+02 -.107E+03 -.982E+02 0.297E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 0.225E-04 -.484E-04 0.254E-04 0.583E+02 0.183E+03 0.280E+02 -.580E+02 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-.290E+02 -.577E+02 -.556E+02 0.304E+02 0.646E+02 0.573E+02 -.130E+01 -.687E+01 -.167E+01 -.895E-04 -.399E-03 -.651E-04 -.764E+02 0.576E+02 -.451E+02 0.821E+02 -.618E+02 0.466E+02 -.567E+01 0.417E+01 -.149E+01 -.336E-03 0.245E-03 -.684E-04 -.709E+02 0.120E+02 0.649E+02 0.761E+02 -.104E+02 -.697E+02 -.516E+01 -.153E+01 0.477E+01 0.193E-03 0.839E-04 -.140E-03 -.357E+02 0.836E+02 -.329E+02 0.376E+02 -.889E+02 0.372E+02 -.195E+01 0.538E+01 -.431E+01 0.712E-04 -.154E-03 0.182E-03 ----------------------------------------------------------------------------------------------- 0.384E+02 -.590E+02 -.326E+02 0.227E-12 0.995E-13 -.249E-12 -.384E+02 0.590E+02 0.326E+02 -.198E-03 -.139E-02 0.374E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.38656 10.54604 4.83715 0.019121 -0.007917 -0.009720 7.94577 7.94272 4.10440 0.009125 -0.011670 0.009569 4.03997 9.12082 3.35636 0.005109 -0.003482 -0.001294 19.42046 12.77110 7.35150 0.069587 0.061855 0.026668 16.54478 11.62261 7.39094 -0.022331 0.108957 -0.032279 17.92123 15.51336 7.35104 -0.008618 -0.006735 0.001907 8.00460 9.80618 4.21094 -0.000614 -0.004774 -0.017426 4.98658 10.71500 3.62192 -0.007998 -0.018985 0.015208 10.74928 10.78965 5.35165 -0.039640 0.004072 -0.017839 13.40985 9.49529 5.35285 0.120001 -0.055022 0.043243 11.17846 8.44917 7.21950 0.018099 -0.059241 -0.032152 18.24068 11.49663 6.63991 0.102668 0.003732 -0.075668 19.34907 14.50462 6.68047 -0.029734 -0.020903 -0.039075 19.14134 8.44130 6.57888 0.105549 0.048480 0.076748 17.19997 6.40874 5.52408 -0.056062 0.182209 0.051716 17.03633 7.33121 8.43769 0.225476 0.046167 0.416377 8.38244 10.46683 2.74332 0.011424 -0.012185 -0.003950 9.20415 10.21185 5.27406 0.010265 0.006944 0.013478 5.72023 11.23253 2.20860 0.005560 0.010173 -0.021863 3.92618 11.93618 4.02652 -0.010455 0.011585 0.008844 18.15973 11.66055 4.99102 -0.012877 0.046126 0.088164 18.82541 9.99967 6.99857 0.015418 -0.012889 -0.012756 19.21799 14.28828 5.02229 0.008042 0.013896 0.021431 20.77664 15.33130 6.91488 0.024756 -0.007430 -0.021977 11.79010 9.53162 5.97603 -0.128417 -0.029061 0.041867 10.30543 9.20349 8.49857 0.001316 0.008259 0.024331 14.04875 11.09542 5.42883 -0.034140 0.125714 -0.055984 17.78549 7.40033 6.85780 -0.049148 -0.124413 -0.273804 18.10281 7.70732 9.75358 -0.228038 -0.045943 -0.213396 18.24554 5.16013 4.96343 0.067600 -0.095627 -0.011487 6.03901 9.97322 5.71382 -0.006251 -0.000717 0.006914 6.62281 11.56222 5.19948 -0.000179 0.009207 0.000065 7.61776 10.86996 2.28155 -0.007497 0.003152 -0.006617 7.79151 7.48229 5.09161 -0.005528 -0.005362 0.008537 8.89746 7.56110 3.70368 -0.004751 0.003947 -0.000766 7.14275 7.60015 3.43453 -0.008363 0.001564 -0.007720 3.24463 9.24518 2.60538 0.001044 0.000650 0.001097 3.57385 8.76611 4.28929 0.000863 0.003388 -0.004005 4.71229 8.32485 3.00192 -0.005317 -0.004306 0.000194 5.16580 11.69417 1.55989 -0.004347 0.000935 0.002084 3.07443 11.69049 4.41768 -0.000528 -0.009503 0.003760 11.23991 11.18933 4.00420 0.002748 0.002342 -0.011954 10.71485 11.96586 6.26598 0.000761 0.017021 0.020968 14.14525 8.45675 6.14998 -0.027647 0.047896 -0.042078 13.48832 9.15141 3.90990 -0.030707 -0.086385 -0.132212 10.23571 7.46465 6.61306 0.006345 0.009606 0.005532 12.36408 7.76243 7.80595 -0.008507 0.010149 -0.004721 9.35791 9.53346 8.33428 -0.033996 0.006809 -0.008320 10.78541 9.81155 9.15780 0.005835 0.011459 0.014623 14.76474 11.39184 4.76900 -0.004364 -0.057348 -0.129743 14.22715 11.53911 6.32562 -0.174863 0.015706 0.029984 19.29526 12.80141 8.44800 0.005681 -0.001878 -0.012243 20.44170 12.39649 7.16587 0.050233 0.010321 -0.004271 18.53476 12.50672 4.66229 -0.033020 -0.051408 0.025677 16.53269 11.42122 8.46634 0.079525 0.030834 0.200360 15.90516 10.87303 6.91307 0.015400 -0.118283 0.002758 16.09517 12.61379 7.21119 0.048492 -0.036152 0.047038 17.89784 16.52157 6.90962 0.003387 0.004968 0.000830 17.98229 15.62346 8.44531 0.001736 0.005203 -0.003203 16.95873 15.03030 7.12301 0.011310 0.004187 0.002306 19.45999 15.03635 4.45332 -0.001190 -0.008483 0.000729 20.78725 16.03158 7.58381 0.003706 0.027440 0.021870 19.48997 8.34128 5.12874 -0.012766 -0.004017 -0.007172 20.31953 8.03514 7.40274 -0.025846 0.012897 -0.027953 15.94415 5.77455 6.01705 0.005631 -0.002738 0.010951 16.95170 7.27116 4.33077 0.013507 -0.024535 0.044856 15.92810 8.31939 8.54533 -0.058519 0.031019 -0.000761 16.52810 5.94240 8.62607 -0.017259 -0.012525 -0.016734 18.29692 8.67978 9.97843 0.008424 -0.005119 -0.000365 18.91164 7.12440 9.95153 0.025931 -0.006728 -0.001893 18.98506 5.38123 4.30111 0.000346 0.006633 -0.013609 18.53288 4.40474 5.58214 -0.010504 -0.003736 -0.013675 ----------------------------------------------------------------------------------- total drift: -0.025605 -0.008919 0.024307 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4041329534 eV energy without entropy= -383.4536309575 energy(sigma->0) = -383.42063229 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.492 0.013 2.177 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.495 0.013 2.180 5 0.674 1.514 0.017 2.206 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.959 0.318 1.949 9 0.678 0.962 0.266 1.906 10 0.679 0.990 0.242 1.911 11 0.679 0.982 0.235 1.896 12 0.666 0.964 0.337 1.967 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.980 0.235 1.894 16 0.680 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.946 0.010 4.200 22 1.234 2.978 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.198 0.006 3.177 26 0.964 2.236 0.014 3.214 27 0.967 2.236 0.014 3.217 28 0.975 2.198 0.006 3.179 29 0.961 2.235 0.014 3.210 30 0.964 2.235 0.014 3.213 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 0.151 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.162 0.002 0.000 0.164 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 0.153 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 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.80 3.04 91.95 total amount of memory used by VASP MPI-rank0 563009. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. 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): 715.899 User time (sec): 638.701 System time (sec): 77.198 Elapsed time (sec): 718.723 Maximum memory used (kb): 1306868. Average memory used (kb): N/A Minor page faults: 373518 Major page faults: 0 Voluntary context switches: 13369