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 23:17:49 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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.267 0.397 0.278- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.137 0.456 0.228- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.549 0.581 0.488- 55 1.09 56 1.10 57 1.11 12 1.86 6 0.595 0.776 0.486- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.450 0.475 0.361- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.375 0.422 0.485- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.605 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.636 0.422 0.434- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.151- 40 0.97 8 1.68 20 0.133 0.596 0.273- 41 0.97 8 1.67 21 0.603 0.583 0.328- 54 0.98 12 1.66 22 0.625 0.501 0.462- 12 1.65 14 1.65 23 0.638 0.715 0.331- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.396 0.476 0.402- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72 27 0.471 0.554 0.367- 51 1.02 50 1.03 10 1.72 28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76 29 0.601 0.386 0.646- 70 1.02 69 1.02 16 1.73 30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.72 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.256 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.422 0.414- 10 1.50 45 0.452 0.457 0.265- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.314 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.03 51 0.477 0.577 0.427- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.474- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.548 0.571 0.560- 5 1.09 56 0.527 0.544 0.456- 5 1.10 57 0.534 0.631 0.476- 5 1.11 58 0.594 0.827 0.457- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.49 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.563 0.364 0.285- 15 1.49 67 0.528 0.416 0.565- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.283- 30 1.02 72 0.615 0.221 0.368- 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) 0.215442770 0.526806960 0.326621070 0.267418190 0.396645650 0.277770750 0.137208290 0.455587010 0.227871980 0.644762890 0.638983370 0.486016580 0.548730490 0.581285470 0.488197830 0.594807600 0.776125590 0.485914820 0.269391990 0.489828110 0.284808030 0.168748380 0.535294710 0.245622810 0.360871390 0.539000130 0.360882210 0.449694370 0.474515100 0.361228530 0.375151160 0.421996660 0.485417100 0.605344040 0.575209650 0.438441330 0.642410660 0.725662510 0.441226340 0.635514850 0.422460390 0.434428920 0.570758130 0.320930540 0.364058040 0.565358670 0.367030300 0.558546810 0.281993430 0.522989940 0.187015360 0.309359220 0.510128100 0.355760110 0.193255100 0.561145300 0.151361280 0.133399910 0.596423860 0.272524210 0.602899980 0.583426110 0.328448060 0.624943510 0.500505830 0.462437380 0.638085760 0.714879240 0.330717840 0.689975090 0.767002040 0.456892080 0.395636220 0.476106720 0.402467090 0.346090750 0.459708770 0.570675130 0.471131800 0.554092660 0.366762840 0.590279310 0.370471710 0.452994580 0.600872050 0.385849900 0.646168330 0.605672750 0.258498220 0.326855890 0.203840490 0.498200890 0.385104040 0.223280190 0.577629090 0.350808660 0.256446150 0.543027810 0.156278670 0.262265610 0.373681490 0.343633010 0.299144700 0.377633660 0.250994220 0.240646480 0.379536060 0.233079230 0.110696200 0.461763900 0.177824410 0.121683090 0.437828950 0.290059380 0.159628650 0.415786100 0.204253490 0.174771160 0.584218260 0.108135970 0.105029560 0.584095590 0.298606090 0.377226020 0.558998670 0.270969750 0.359708540 0.597866390 0.421906170 0.474063210 0.422234600 0.414236490 0.452158100 0.457204450 0.264859820 0.343722150 0.372744230 0.445015430 0.414677380 0.387665180 0.524568820 0.314473100 0.476203310 0.559749100 0.362084620 0.490095970 0.614671580 0.494831450 0.569251350 0.321827970 0.477185380 0.576541380 0.426759940 0.640603630 0.640548890 0.559136990 0.678811690 0.620228140 0.473616490 0.615295350 0.625850310 0.306670170 0.548442720 0.571453610 0.559581050 0.527041480 0.544273550 0.456254430 0.533809090 0.631319370 0.476442740 0.594048290 0.826536160 0.456545000 0.596861820 0.781628510 0.558870770 0.562730720 0.751947030 0.470730600 0.646111770 0.752301040 0.292782480 0.690350470 0.802057030 0.501492410 0.647112640 0.417508140 0.337794910 0.674753760 0.402193270 0.489350420 0.528909260 0.289164160 0.397031250 0.562508610 0.364040140 0.284561120 0.528406930 0.416446500 0.565470990 0.548366170 0.297643070 0.570932190 0.607348180 0.434450170 0.661113210 0.627822370 0.356674220 0.659259740 0.630320420 0.269524960 0.282629000 0.615251530 0.220716760 0.368066550 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) 0.21544277 0.52680696 0.32662107 0.26741819 0.39664565 0.27777075 0.13720829 0.45558701 0.22787198 0.64476289 0.63898337 0.48601658 0.54873049 0.58128547 0.48819783 0.59480760 0.77612559 0.48591482 0.26939199 0.48982811 0.28480803 0.16874838 0.53529471 0.24562281 0.36087139 0.53900013 0.36088221 0.44969437 0.47451510 0.36122853 0.37515116 0.42199666 0.48541710 0.60534404 0.57520965 0.43844133 0.64241066 0.72566251 0.44122634 0.63551485 0.42246039 0.43442892 0.57075813 0.32093054 0.36405804 0.56535867 0.36703030 0.55854681 0.28199343 0.52298994 0.18701536 0.30935922 0.51012810 0.35576011 0.19325510 0.56114530 0.15136128 0.13339991 0.59642386 0.27252421 0.60289998 0.58342611 0.32844806 0.62494351 0.50050583 0.46243738 0.63808576 0.71487924 0.33071784 0.68997509 0.76700204 0.45689208 0.39563622 0.47610672 0.40246709 0.34609075 0.45970877 0.57067513 0.47113180 0.55409266 0.36676284 0.59027931 0.37047171 0.45299458 0.60087205 0.38584990 0.64616833 0.60567275 0.25849822 0.32685589 0.20384049 0.49820089 0.38510404 0.22328019 0.57762909 0.35080866 0.25644615 0.54302781 0.15627867 0.26226561 0.37368149 0.34363301 0.29914470 0.37763366 0.25099422 0.24064648 0.37953606 0.23307923 0.11069620 0.46176390 0.17782441 0.12168309 0.43782895 0.29005938 0.15962865 0.41578610 0.20425349 0.17477116 0.58421826 0.10813597 0.10502956 0.58409559 0.29860609 0.37722602 0.55899867 0.27096975 0.35970854 0.59786639 0.42190617 0.47406321 0.42223460 0.41423649 0.45215810 0.45720445 0.26485982 0.34372215 0.37274423 0.44501543 0.41467738 0.38766518 0.52456882 0.31447310 0.47620331 0.55974910 0.36208462 0.49009597 0.61467158 0.49483145 0.56925135 0.32182797 0.47718538 0.57654138 0.42675994 0.64060363 0.64054889 0.55913699 0.67881169 0.62022814 0.47361649 0.61529535 0.62585031 0.30667017 0.54844272 0.57145361 0.55958105 0.52704148 0.54427355 0.45625443 0.53380909 0.63131937 0.47644274 0.59404829 0.82653616 0.45654500 0.59686182 0.78162851 0.55887077 0.56273072 0.75194703 0.47073060 0.64611177 0.75230104 0.29278248 0.69035047 0.80205703 0.50149241 0.64711264 0.41750814 0.33779491 0.67475376 0.40219327 0.48935042 0.52890926 0.28916416 0.39703125 0.56250861 0.36404014 0.28456112 0.52840693 0.41644650 0.56547099 0.54836617 0.29764307 0.57093219 0.60734818 0.43445017 0.66111321 0.62782237 0.35667422 0.65925974 0.63032042 0.26952496 0.28262900 0.61525153 0.22071676 0.36806655 position of ions in cartesian coordinates (Angst): 6.46328310 10.53613920 4.89931605 8.02254570 7.93291300 4.16656125 4.11624870 9.11174020 3.41807970 19.34288670 12.77966740 7.29024870 16.46191470 11.62570940 7.32296745 17.84422800 15.52251180 7.28872230 8.08175970 9.79656220 4.27212045 5.06245140 10.70589420 3.68434215 10.82614170 10.78000260 5.41323315 13.49083110 9.49030200 5.41842795 11.25453480 8.43993320 7.28125650 18.16032120 11.50419300 6.57661995 19.27231980 14.51325020 6.61839510 19.06544550 8.44920780 6.51643380 17.12274390 6.41861080 5.46087060 16.96076010 7.34060600 8.37820215 8.45980290 10.45979880 2.80523040 9.28077660 10.20256200 5.33640165 5.79765300 11.22290600 2.27041920 4.00199730 11.92847720 4.08786315 18.08699940 11.66852220 4.92672090 18.74830530 10.01011660 6.93656070 19.14257280 14.29758480 4.96076760 20.69925270 15.34004080 6.85338120 11.86908660 9.52213440 6.03700635 10.38272250 9.19417540 8.56012695 14.13395400 11.08185320 5.50144260 17.70837930 7.40943420 6.79491870 18.02616150 7.71699800 9.69252495 18.17018250 5.16996440 4.90283835 6.11521470 9.96401780 5.77656060 6.69840570 11.55258180 5.26212990 7.69338450 10.86055620 2.34418005 7.86796830 7.47362980 5.15449515 8.97434100 7.55267320 3.76491330 7.21939440 7.59072120 3.49618845 3.32088600 9.23527800 2.66736615 3.65049270 8.75657900 4.35089070 4.78885950 8.31572200 3.06380235 5.24313480 11.68436520 1.62203955 3.15088680 11.68191180 4.47909135 11.31678060 11.17997340 4.06454625 10.79125620 11.95732780 6.32859255 14.22189630 8.44469200 6.21354735 13.56474300 9.14408900 3.97289730 10.31166450 7.45488460 6.67523145 12.44032140 7.75330360 7.86853230 9.43419300 9.52406620 8.39623650 10.86253860 9.80191940 9.22007370 14.84494350 11.38502700 4.82741955 14.31556140 11.53082760 6.40139910 19.21810890 12.81097780 8.38705485 20.36435070 12.40456280 7.10424735 18.45886050 12.51700620 4.60005255 16.45328160 11.42907220 8.39371575 15.81124440 10.88547100 6.84381645 16.01427270 12.62638740 7.14664110 17.82144870 16.53072320 6.84817500 17.90585460 15.63257020 8.38306155 16.88192160 15.03894060 7.06095900 19.38335310 15.04602080 4.39173720 20.71051410 16.04114060 7.52238615 19.41337920 8.35016280 5.06692365 20.24261280 8.04386540 7.34025630 15.86727780 5.78328320 5.95546875 16.87525830 7.28080280 4.26841680 15.85220790 8.32893000 8.48206485 16.45098510 5.95286140 8.56398285 18.22044540 8.68900340 9.91669815 18.83467110 7.13348440 9.88889610 18.90961260 5.39049920 4.23943500 18.45754590 4.41433520 5.52099825 -------------------------------------------------------------------------------------------------------- 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 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2391 Maximum index for augmentation-charges 1426 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1451040E+04 (-0.4422177E+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 = 14856.82471358 -Hartree energ DENC = -20373.29442121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26003381 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00704003 eigenvalues EBANDS = -1102.59329852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.03993981 eV energy without entropy = 1451.04697984 energy(sigma->0) = 1451.04228649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223159E+04 (-0.1147202E+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 = 14856.82471358 -Hartree energ DENC = -20373.29442121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26003381 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05388971 eigenvalues EBANDS = -2325.81304763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.88112045 eV energy without entropy = 227.82723074 energy(sigma->0) = 227.86315721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5930746E+03 (-0.5897599E+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 = 14856.82471358 -Hartree energ DENC = -20373.29442121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26003381 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03395030 eigenvalues EBANDS = -2918.86767774 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.19344908 eV energy without entropy = -365.22739938 energy(sigma->0) = -365.20476585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6786991E+02 (-0.6762122E+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 = 14856.82471358 -Hartree energ DENC = -20373.29442121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26003381 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03987677 eigenvalues EBANDS = -2986.74351604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.06336090 eV energy without entropy = -433.10323768 energy(sigma->0) = -433.07665316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1492344E+01 (-0.1489730E+01) number of electron 184.0000051 magnetization augmentation part 8.2855525 magnetization Broyden mixing: rms(total) = 0.42623E+01 rms(broyden)= 0.42598E+01 rms(prec ) = 0.44219E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -20373.29442121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26003381 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04017319 eigenvalues EBANDS = -2988.23615688 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.55570533 eV energy without entropy = -434.59587852 energy(sigma->0) = -434.56909640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4577580E+02 (-0.1481427E+02) number of electron 184.0000036 magnetization augmentation part 6.3892556 magnetization Broyden mixing: rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01 rms(prec ) = 0.21184E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -20801.27079455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.48850475 PAW double counting = 10127.39032444 -9981.89948683 entropy T*S EENTRO = 0.05361341 eigenvalues EBANDS = -2534.60848993 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.77990952 eV energy without entropy = -388.83352293 energy(sigma->0) = -388.79778066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3436611E+01 (-0.1329978E+01) number of electron 184.0000036 magnetization augmentation part 6.1002748 magnetization Broyden mixing: rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01 rms(prec ) = 0.10669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 1.2859 1.2859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -20944.04636364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.63467462 PAW double counting = 15024.65483776 -14879.88352311 entropy T*S EENTRO = 0.03978495 eigenvalues EBANDS = -2395.80912805 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.34329829 eV energy without entropy = -385.38308324 energy(sigma->0) = -385.35655994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1437058E+01 (-0.2554201E+00) number of electron 184.0000037 magnetization augmentation part 6.1951082 magnetization Broyden mixing: rms(total) = 0.43911E+00 rms(broyden)= 0.43904E+00 rms(prec ) = 0.45839E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4568 2.2374 1.0664 1.0664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21017.91120201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.61241859 PAW double counting = 17252.67981716 -17108.12376789 entropy T*S EENTRO = 0.03836906 eigenvalues EBANDS = -2324.26829424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.90624014 eV energy without entropy = -383.94460920 energy(sigma->0) = -383.91902983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5602974E+00 (-0.9323487E-01) number of electron 184.0000037 magnetization augmentation part 6.1689302 magnetization Broyden mixing: rms(total) = 0.13704E+00 rms(broyden)= 0.13688E+00 rms(prec ) = 0.15743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 2.2704 1.1391 0.9432 0.9432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21099.36821036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65581403 PAW double counting = 18913.05939293 -18768.80383609 entropy T*S EENTRO = 0.03746102 eigenvalues EBANDS = -2245.99298349 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34594278 eV energy without entropy = -383.38340380 energy(sigma->0) = -383.35842978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5744995E-01 (-0.6639062E-01) number of electron 184.0000037 magnetization augmentation part 6.1602179 magnetization Broyden mixing: rms(total) = 0.86710E-01 rms(broyden)= 0.86555E-01 rms(prec ) = 0.10329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2230 2.2798 1.2354 0.9253 0.9253 0.7491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21118.99554193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.18605939 PAW double counting = 19002.93546526 -18858.65367857 entropy T*S EENTRO = 0.03229191 eigenvalues EBANDS = -2226.85950806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28849282 eV energy without entropy = -383.32078474 energy(sigma->0) = -383.29925679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3192592E-01 (-0.8549741E-02) number of electron 184.0000037 magnetization augmentation part 6.1558908 magnetization Broyden mixing: rms(total) = 0.79842E-01 rms(broyden)= 0.79717E-01 rms(prec ) = 0.95557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1302 2.2960 1.2137 0.8515 0.8515 0.8996 0.6689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21131.32454123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45850794 PAW double counting = 19027.17767718 -18882.86354419 entropy T*S EENTRO = 0.04503267 eigenvalues EBANDS = -2214.81611845 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25656690 eV energy without entropy = -383.30159957 energy(sigma->0) = -383.27157779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1520430E-01 (-0.1234106E-01) number of electron 184.0000037 magnetization augmentation part 6.1550114 magnetization Broyden mixing: rms(total) = 0.70209E-01 rms(broyden)= 0.70042E-01 rms(prec ) = 0.84762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 2.1203 1.7789 1.1331 1.1331 0.8788 0.8788 0.3413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21137.35726147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57638074 PAW double counting = 19033.07157707 -18888.74355367 entropy T*S EENTRO = 0.05025142 eigenvalues EBANDS = -2208.90517588 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24136260 eV energy without entropy = -383.29161403 energy(sigma->0) = -383.25811308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3138744E-02 (-0.2675186E-01) number of electron 184.0000036 magnetization augmentation part 6.1524828 magnetization Broyden mixing: rms(total) = 0.11199E+00 rms(broyden)= 0.11178E+00 rms(prec ) = 0.12561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 2.2329 2.2329 1.1330 1.1330 0.8853 0.6177 0.6177 0.3283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21156.62324524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88647818 PAW double counting = 19005.52029717 -18861.13129076 entropy T*S EENTRO = 0.05070168 eigenvalues EBANDS = -2190.00758407 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23822386 eV energy without entropy = -383.28892554 energy(sigma->0) = -383.25512442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3042786E-01 (-0.1171162E-01) number of electron 184.0000037 magnetization augmentation part 6.1542341 magnetization Broyden mixing: rms(total) = 0.58019E-01 rms(broyden)= 0.57715E-01 rms(prec ) = 0.66868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 2.3806 2.3806 1.0783 1.0783 0.8047 0.8047 0.5061 0.5061 0.3471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21165.76281722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01324714 PAW double counting = 18990.93216238 -18846.51699432 entropy T*S EENTRO = 0.04941249 eigenvalues EBANDS = -2180.98922566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20779600 eV energy without entropy = -383.25720850 energy(sigma->0) = -383.22426683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6443406E-03 (-0.2382907E-02) number of electron 184.0000037 magnetization augmentation part 6.1512902 magnetization Broyden mixing: rms(total) = 0.34139E-01 rms(broyden)= 0.33930E-01 rms(prec ) = 0.43521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1466 2.6763 2.6763 1.1001 1.1001 0.9642 0.8460 0.8460 0.4661 0.4661 0.3252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21171.45785733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.10347907 PAW double counting = 18987.01311040 -18842.58950354 entropy T*S EENTRO = 0.05137667 eigenvalues EBANDS = -2175.39417611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20715166 eV energy without entropy = -383.25852834 energy(sigma->0) = -383.22427722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5344339E-03 (-0.8621686E-03) number of electron 184.0000037 magnetization augmentation part 6.1499727 magnetization Broyden mixing: rms(total) = 0.19876E-01 rms(broyden)= 0.19806E-01 rms(prec ) = 0.26597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 3.0381 2.5304 1.2073 1.2073 1.0002 1.0002 0.7780 0.7780 0.4774 0.4774 0.3248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21185.53706404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30014658 PAW double counting = 18975.90199785 -18831.45874607 entropy T*S EENTRO = 0.05026836 eigenvalues EBANDS = -2161.53070796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20768610 eV energy without entropy = -383.25795445 energy(sigma->0) = -383.22444221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7199592E-02 (-0.6607566E-03) number of electron 184.0000037 magnetization augmentation part 6.1477038 magnetization Broyden mixing: rms(total) = 0.17237E-01 rms(broyden)= 0.17180E-01 rms(prec ) = 0.22439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1294 3.2287 2.5230 1.2671 1.2671 0.9611 0.9611 0.7536 0.7536 0.4676 0.4676 0.5782 0.3245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21193.26602542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.38241041 PAW double counting = 18968.15749060 -18823.71147470 entropy T*S EENTRO = 0.04935700 eigenvalues EBANDS = -2153.89306276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21488569 eV energy without entropy = -383.26424269 energy(sigma->0) = -383.23133802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5347410E-02 (-0.2349148E-03) number of electron 184.0000037 magnetization augmentation part 6.1483913 magnetization Broyden mixing: rms(total) = 0.10962E-01 rms(broyden)= 0.10927E-01 rms(prec ) = 0.15219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1964 3.7087 2.4719 1.3591 1.3591 0.9970 0.9970 1.0523 1.0127 0.6643 0.6643 0.4712 0.4712 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21197.39216428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40419647 PAW double counting = 18958.49149143 -18814.04008350 entropy T*S EENTRO = 0.05031504 eigenvalues EBANDS = -2149.80040744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22023310 eV energy without entropy = -383.27054814 energy(sigma->0) = -383.23700478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1090662E-01 (-0.2281282E-03) number of electron 184.0000037 magnetization augmentation part 6.1484294 magnetization Broyden mixing: rms(total) = 0.79583E-02 rms(broyden)= 0.79559E-02 rms(prec ) = 0.10344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3093 4.9340 2.5108 2.1584 1.3502 1.0564 1.0564 0.9982 0.8476 0.8476 0.6544 0.6544 0.4685 0.4685 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21204.97655382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45034369 PAW double counting = 18951.30014899 -18806.84372299 entropy T*S EENTRO = 0.05011383 eigenvalues EBANDS = -2142.27788859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23113972 eV energy without entropy = -383.28125355 energy(sigma->0) = -383.24784433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8275441E-02 (-0.1402868E-03) number of electron 184.0000037 magnetization augmentation part 6.1484957 magnetization Broyden mixing: rms(total) = 0.92222E-02 rms(broyden)= 0.92127E-02 rms(prec ) = 0.10567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 5.7810 2.6052 2.3822 1.3910 1.1638 1.1638 1.0443 1.0443 0.8185 0.8185 0.7100 0.7100 0.4697 0.4697 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21210.07232149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47170002 PAW double counting = 18944.79456520 -18800.33583504 entropy T*S EENTRO = 0.05060890 eigenvalues EBANDS = -2137.21455194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23941516 eV energy without entropy = -383.29002407 energy(sigma->0) = -383.25628480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.7355624E-02 (-0.1386563E-03) number of electron 184.0000037 magnetization augmentation part 6.1480792 magnetization Broyden mixing: rms(total) = 0.51627E-02 rms(broyden)= 0.51527E-02 rms(prec ) = 0.59594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 5.8857 2.6235 2.4383 1.3200 1.3200 1.2407 1.0075 1.0075 0.8290 0.8290 0.4697 0.4697 0.6647 0.6647 0.6610 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21212.22134189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47239340 PAW double counting = 18946.26432555 -18801.80678616 entropy T*S EENTRO = 0.05035285 eigenvalues EBANDS = -2135.07213372 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24677079 eV energy without entropy = -383.29712364 energy(sigma->0) = -383.26355507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2844295E-02 (-0.2875283E-04) number of electron 184.0000037 magnetization augmentation part 6.1478053 magnetization Broyden mixing: rms(total) = 0.41447E-02 rms(broyden)= 0.41348E-02 rms(prec ) = 0.46584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 6.1548 2.7856 2.5294 1.5617 1.5617 0.9044 0.9044 1.1059 1.0193 1.0193 0.7176 0.7176 0.7169 0.7169 0.4696 0.4696 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21212.61839385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47093240 PAW double counting = 18949.17321051 -18804.71622691 entropy T*S EENTRO = 0.05011887 eigenvalues EBANDS = -2134.67567527 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24961508 eV energy without entropy = -383.29973395 energy(sigma->0) = -383.26632137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3248880E-02 (-0.1843694E-04) number of electron 184.0000037 magnetization augmentation part 6.1476763 magnetization Broyden mixing: rms(total) = 0.22802E-02 rms(broyden)= 0.22791E-02 rms(prec ) = 0.27188E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 7.0046 3.2858 2.3223 1.7458 1.7458 1.1757 0.9567 0.9567 0.9612 0.9612 0.9224 0.8244 0.8244 0.6800 0.6800 0.4696 0.4696 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.20062676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46938915 PAW double counting = 18953.46743470 -18809.01093218 entropy T*S EENTRO = 0.05011458 eigenvalues EBANDS = -2134.09466263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25286396 eV energy without entropy = -383.30297855 energy(sigma->0) = -383.26956882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3024150E-02 (-0.1760423E-04) number of electron 184.0000037 magnetization augmentation part 6.1478636 magnetization Broyden mixing: rms(total) = 0.27607E-02 rms(broyden)= 0.27574E-02 rms(prec ) = 0.31284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 7.3195 3.5725 2.2526 2.2526 1.4433 0.9553 0.9553 1.1102 1.1102 0.4696 0.4696 0.9977 0.9279 0.9279 0.7633 0.7633 0.7012 0.7012 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.58086812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46067793 PAW double counting = 18955.04310204 -18810.58573647 entropy T*S EENTRO = 0.04999959 eigenvalues EBANDS = -2133.70948226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25588811 eV energy without entropy = -383.30588770 energy(sigma->0) = -383.27255464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1163149E-02 (-0.3813381E-05) number of electron 184.0000037 magnetization augmentation part 6.1478387 magnetization Broyden mixing: rms(total) = 0.16353E-02 rms(broyden)= 0.16341E-02 rms(prec ) = 0.18440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5372 7.6834 3.9758 2.3529 2.3529 1.5137 1.5137 1.0462 1.0462 1.1574 1.1574 0.4696 0.4696 0.9337 0.9337 0.8952 0.7790 0.7790 0.6799 0.6799 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.70695880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45904208 PAW double counting = 18955.68942216 -18811.23195954 entropy T*S EENTRO = 0.05007797 eigenvalues EBANDS = -2133.58309432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25705126 eV energy without entropy = -383.30712923 energy(sigma->0) = -383.27374392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1111639E-02 (-0.6506906E-05) number of electron 184.0000037 magnetization augmentation part 6.1477954 magnetization Broyden mixing: rms(total) = 0.11806E-02 rms(broyden)= 0.11799E-02 rms(prec ) = 0.13117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 7.8378 4.4216 2.5227 2.5227 1.6278 1.6278 1.0256 1.0256 1.0998 1.0725 1.0725 0.9525 0.9525 0.4696 0.4696 0.8111 0.7596 0.7596 0.6879 0.6879 0.3244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.77823008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45638339 PAW double counting = 18955.17509782 -18810.71747857 entropy T*S EENTRO = 0.05009704 eigenvalues EBANDS = -2133.51045168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25816290 eV energy without entropy = -383.30825994 energy(sigma->0) = -383.27486191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4265578E-03 (-0.1148598E-05) number of electron 184.0000037 magnetization augmentation part 6.1477938 magnetization Broyden mixing: rms(total) = 0.52032E-03 rms(broyden)= 0.51781E-03 rms(prec ) = 0.59949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5815 8.1716 4.6224 2.5935 2.5935 1.7542 1.7542 1.0926 1.0926 1.0952 1.0952 1.0039 1.0039 0.9474 0.9474 0.4696 0.4696 0.3244 0.8731 0.7599 0.7599 0.6840 0.6840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.80853178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45579488 PAW double counting = 18955.16666851 -18810.70909715 entropy T*S EENTRO = 0.05013357 eigenvalues EBANDS = -2133.47997667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25858946 eV energy without entropy = -383.30872303 energy(sigma->0) = -383.27530065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.2286702E-03 (-0.1829857E-05) number of electron 184.0000037 magnetization augmentation part 6.1478924 magnetization Broyden mixing: rms(total) = 0.60213E-03 rms(broyden)= 0.60032E-03 rms(prec ) = 0.66117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5792 8.2170 5.0261 2.5759 2.5759 1.7455 1.7455 1.0841 1.0841 1.1982 1.1982 0.9377 0.9377 1.0125 0.9993 0.9993 0.4696 0.4696 0.3244 0.8165 0.7671 0.7671 0.6850 0.6850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.84594640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45567011 PAW double counting = 18955.09559735 -18810.63805525 entropy T*S EENTRO = 0.05015589 eigenvalues EBANDS = -2133.44265901 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25881813 eV energy without entropy = -383.30897402 energy(sigma->0) = -383.27553676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9292849E-04 (-0.2620379E-06) number of electron 184.0000037 magnetization augmentation part 6.1478414 magnetization Broyden mixing: rms(total) = 0.26433E-03 rms(broyden)= 0.26398E-03 rms(prec ) = 0.30942E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6059 8.4698 5.1905 2.7507 2.4626 2.0450 2.0450 1.0768 1.0768 1.2861 1.2861 0.4696 0.4696 0.3244 0.9592 0.9592 0.9964 0.9964 0.9805 0.9805 0.8238 0.7627 0.7627 0.6839 0.6839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.86058899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45598403 PAW double counting = 18955.22429489 -18810.76699879 entropy T*S EENTRO = 0.05013691 eigenvalues EBANDS = -2133.42815828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25891106 eV energy without entropy = -383.30904797 energy(sigma->0) = -383.27562336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1045976E-03 (-0.3718733E-06) number of electron 184.0000037 magnetization augmentation part 6.1478007 magnetization Broyden mixing: rms(total) = 0.24709E-03 rms(broyden)= 0.24676E-03 rms(prec ) = 0.27957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6335 8.4536 5.8485 3.1832 2.3935 2.3935 1.6258 1.6258 1.0390 1.0390 1.1923 1.1923 0.9442 0.9442 0.4696 0.4696 0.3244 1.0437 1.0437 0.9229 0.9229 0.8684 0.7650 0.7650 0.6839 0.6839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.88431785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45610057 PAW double counting = 18954.97795781 -18810.52069575 entropy T*S EENTRO = 0.05014123 eigenvalues EBANDS = -2133.40462083 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25901565 eV energy without entropy = -383.30915688 energy(sigma->0) = -383.27572940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5873477E-04 (-0.1906658E-06) number of electron 184.0000037 magnetization augmentation part 6.1478054 magnetization Broyden mixing: rms(total) = 0.26863E-03 rms(broyden)= 0.26820E-03 rms(prec ) = 0.30344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6522 8.6023 5.9732 3.4507 2.3661 2.3661 1.8611 1.8611 1.0639 1.0639 1.1993 1.1993 0.9998 0.9998 1.0412 1.0412 0.9972 0.9972 0.4696 0.4696 0.3244 0.8720 0.8378 0.7672 0.7672 0.6831 0.6831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.88786917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45600948 PAW double counting = 18954.88278508 -18810.42549008 entropy T*S EENTRO = 0.05015388 eigenvalues EBANDS = -2133.40108274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25907439 eV energy without entropy = -383.30922827 energy(sigma->0) = -383.27579235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2372133E-04 (-0.1173160E-06) number of electron 184.0000037 magnetization augmentation part 6.1478327 magnetization Broyden mixing: rms(total) = 0.19073E-03 rms(broyden)= 0.19055E-03 rms(prec ) = 0.20711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6588 8.6559 6.2017 3.5522 2.4553 2.4553 1.9611 1.9611 1.0425 1.0425 1.2038 1.2038 1.2108 1.2108 0.9717 0.9717 0.4696 0.4696 0.3244 0.9394 0.9394 0.9243 0.8589 0.8589 0.7676 0.7676 0.6835 0.6835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.89020144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45583253 PAW double counting = 18954.84182854 -18810.38443795 entropy T*S EENTRO = 0.05014452 eigenvalues EBANDS = -2133.39868348 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25909811 eV energy without entropy = -383.30924263 energy(sigma->0) = -383.27581295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1464171E-04 (-0.4727236E-07) number of electron 184.0000037 magnetization augmentation part 6.1478319 magnetization Broyden mixing: rms(total) = 0.13317E-03 rms(broyden)= 0.13306E-03 rms(prec ) = 0.14251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6706 8.6753 6.4409 3.8364 2.6783 2.3821 2.0025 2.0025 1.0327 1.0327 1.2549 1.2549 1.0430 1.0430 0.4696 0.4696 0.3244 1.1766 1.1019 1.1019 0.9828 0.9828 0.6833 0.6833 0.7675 0.7675 0.8895 0.8895 0.8076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.89484381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45584444 PAW double counting = 18954.83568844 -18810.37830894 entropy T*S EENTRO = 0.05014148 eigenvalues EBANDS = -2133.39405353 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25911275 eV energy without entropy = -383.30925423 energy(sigma->0) = -383.27582658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8983672E-05 (-0.3949062E-07) number of electron 184.0000037 magnetization augmentation part 6.1478319 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14856.82471358 -Hartree energ DENC = -21213.89886043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45588611 PAW double counting = 18954.81298792 -18810.35561593 entropy T*S EENTRO = 0.05014113 eigenvalues EBANDS = -2133.39007971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25912173 eV energy without entropy = -383.30926287 energy(sigma->0) = -383.27583545 -------------------------------------------------------------------------------------------------------- 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 -57.5775 2 -57.4170 3 -57.9609 4 -57.6519 5 -57.5480 6 -58.0307 7 -93.0609 8 -93.5157 9 -93.0469 10 -92.7710 11 -92.7512 12 -93.1901 13 -93.5851 14 -93.1271 15 -92.8132 16 -92.7756 17 -79.3602 18 -79.7038 19 -80.4248 20 -80.2395 21 -79.5430 22 -79.8062 23 -80.5097 24 -80.3109 25 -71.9681 26 -72.1834 27 -72.2817 28 -71.9189 29 -72.1372 30 -72.2932 31 -41.6933 32 -41.6005 33 -43.4066 34 -41.2117 35 -41.1673 36 -41.2736 37 -41.7596 38 -41.7933 39 -41.7269 40 -44.7507 41 -44.6874 42 -39.7442 43 -39.7279 44 -39.6981 45 -39.7665 46 -39.6967 47 -39.7675 48 -42.8880 49 -42.9095 50 -42.8834 51 -43.0222 52 -41.7707 53 -41.6889 54 -43.5487 55 -41.5141 56 -41.4813 57 -41.5093 58 -41.8279 59 -41.8532 60 -41.8018 61 -44.8275 62 -44.7512 63 -39.9276 64 -39.8126 65 -39.8293 66 -39.8099 67 -39.7373 68 -39.7969 69 -42.8897 70 -42.8958 71 -43.0103 72 -43.0278 E-fermi : -5.1605 XC(G=0): -1.0251 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0731 2.00000 2 -25.0021 2.00000 3 -24.5282 2.00000 4 -24.4459 2.00000 5 -24.1638 2.00000 6 -24.0544 2.00000 7 -23.6513 2.00000 8 -23.5221 2.00000 9 -20.5805 2.00000 10 -20.4973 2.00000 11 -20.3330 2.00000 12 -20.2932 2.00000 13 -19.5521 2.00000 14 -19.5410 2.00000 15 -17.3133 2.00000 16 -17.2214 2.00000 17 -16.8604 2.00000 18 -16.6928 2.00000 19 -16.4582 2.00000 20 -16.2680 2.00000 21 -13.7243 2.00000 22 -13.5886 2.00000 23 -13.3779 2.00000 24 -13.2249 2.00000 25 -12.8220 2.00000 26 -12.7472 2.00000 27 -12.5763 2.00000 28 -12.5074 2.00000 29 -12.2721 2.00000 30 -12.1412 2.00000 31 -11.7015 2.00000 32 -11.6399 2.00000 33 -11.4198 2.00000 34 -11.3542 2.00000 35 -11.2915 2.00000 36 -11.2888 2.00000 37 -10.5644 2.00000 38 -10.5177 2.00000 39 -10.2530 2.00000 40 -10.1709 2.00000 41 -10.0361 2.00000 42 -9.9172 2.00000 43 -9.8674 2.00000 44 -9.7782 2.00000 45 -9.6818 2.00000 46 -9.6516 2.00000 47 -9.6004 2.00000 48 -9.5456 2.00000 49 -9.4396 2.00000 50 -9.4025 2.00000 51 -9.3118 2.00000 52 -9.2129 2.00000 53 -9.1666 2.00000 54 -9.0929 2.00000 55 -9.0669 2.00000 56 -8.9292 2.00000 57 -8.8214 2.00000 58 -8.7028 2.00000 59 -8.6349 2.00000 60 -8.6261 2.00000 61 -8.4741 2.00000 62 -8.4483 2.00000 63 -8.2159 2.00000 64 -8.1593 2.00000 65 -8.1135 2.00000 66 -8.0602 2.00000 67 -7.9194 2.00000 68 -7.9136 2.00000 69 -7.8641 2.00000 70 -7.7828 2.00000 71 -7.5422 2.00000 72 -7.4529 2.00000 73 -7.4420 2.00000 74 -7.3425 2.00000 75 -7.1973 2.00000 76 -7.1189 2.00000 77 -7.0429 2.00000 78 -7.0276 2.00000 79 -6.8813 2.00000 80 -6.8439 2.00000 81 -6.7897 2.00000 82 -6.7226 2.00000 83 -6.7169 2.00000 84 -6.5564 2.00000 85 -6.1152 2.00000 86 -6.0457 2.00000 87 -5.9429 2.00000 88 -5.8853 2.00000 89 -5.3737 2.06137 90 -5.3545 2.04339 91 -5.3306 2.00362 92 -5.2929 1.89162 93 -0.8348 -0.00000 94 -0.7573 -0.00000 95 -0.3776 -0.00000 96 -0.2893 -0.00000 97 -0.1865 -0.00000 98 -0.1076 -0.00000 99 -0.0404 -0.00000 100 0.0076 -0.00000 101 0.1563 -0.00000 102 0.2623 0.00000 103 0.2861 0.00000 104 0.3475 0.00000 105 0.3877 0.00000 106 0.4139 0.00000 107 0.5286 0.00000 108 0.5536 0.00000 109 0.5795 0.00000 110 0.6200 0.00000 111 0.6689 0.00000 112 0.6786 0.00000 113 0.6875 0.00000 114 0.7117 0.00000 115 0.7507 0.00000 116 0.7895 0.00000 117 0.8119 0.00000 118 0.8265 0.00000 119 0.8514 0.00000 120 0.8648 0.00000 121 0.9161 0.00000 122 0.9244 0.00000 123 0.9501 0.00000 124 1.0590 0.00000 125 1.0801 0.00000 126 1.0848 0.00000 127 1.0979 0.00000 128 1.1282 0.00000 129 1.1563 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 8.446 -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 8.446 -0.003 0.005 -18.661 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.240 -3.066 0.102 0.204 -0.040 0.015 0.032 -0.006 -3.066 1.326 -0.077 -0.160 0.038 -0.008 -0.018 0.004 0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -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 4948.46547 4290.93237 5617.41411 689.01495 -459.40848 1310.65352 Hartree 6904.89595 6430.09301 7878.91319 587.52928 -388.38132 1258.31931 E(xc) -723.93745 -724.35080 -724.10090 0.27937 -0.29567 0.03838 Local -13844.01340-12710.44955-15464.59441 -1269.01728 825.95751 -2570.92352 n-local -65.05069 -62.74233 -64.80350 -0.28237 -0.29316 -2.07719 augment 10.91116 10.18652 10.08366 -0.33897 1.45728 -0.00745 Kinetic 2746.88195 2742.79774 2723.74597 -6.73172 21.16702 4.75817 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.0842538 -10.7703048 -10.5791265 0.4532728 0.2031696 0.7612141 in kB -1.6171762 -1.9173265 -1.8832930 0.0806915 0.0361682 0.1355111 external PRESSURE = -1.8059319 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 ----------------------------------------------------------------------------------------------- 0.101E+03 -.309E+02 -.107E+03 -.996E+02 0.295E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 0.898E-04 -.365E-04 0.851E-04 0.599E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.302E+00 -.302E+01 -.266E+00 0.123E-03 -.300E-05 0.564E-04 0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.249E+00 0.675E-04 0.202E-04 0.215E-04 -.134E+03 -.322E+02 -.105E+03 0.131E+03 0.324E+02 0.102E+03 0.270E+01 -.139E+00 0.259E+01 -.801E-04 0.992E-04 -.322E-04 0.567E+02 -.689E+02 -.102E+03 -.539E+02 0.681E+02 0.101E+03 -.271E+01 0.110E+01 0.131E+01 -.347E-03 0.131E-03 -.110E-03 0.510E+02 -.153E+03 -.632E+02 -.488E+02 0.151E+03 0.620E+02 -.222E+01 0.165E+01 0.125E+01 -.754E-04 -.119E-03 0.648E-04 0.867E+02 0.550E+02 -.822E+00 -.889E+02 -.568E+02 -.764E+00 0.216E+01 0.182E+01 0.158E+01 0.129E-03 -.393E-04 0.737E-04 0.119E+03 0.231E+02 -.217E+02 -.119E+03 -.259E+02 0.234E+02 0.149E+00 0.286E+01 -.163E+01 0.992E-04 -.526E-04 0.446E-04 -.175E+02 -.159E+03 0.267E+02 0.191E+02 0.162E+03 -.279E+02 -.165E+01 -.245E+01 0.122E+01 0.359E-03 -.208E-03 0.199E-03 -.365E+02 0.992E+02 0.786E+02 0.379E+02 -.999E+02 -.796E+02 -.141E+01 0.461E+00 0.991E+00 -.320E-03 0.306E-03 0.948E-04 0.222E+02 0.164E+03 -.776E+02 -.224E+02 -.166E+03 0.791E+02 0.291E+00 0.213E+01 -.153E+01 -.366E-04 0.341E-03 -.597E-04 -.439E+02 -.536E+02 -.457E+02 0.423E+02 0.563E+02 0.465E+02 0.178E+01 -.267E+01 -.865E+00 -.233E-03 0.289E-03 -.179E-03 -.445E+02 -.908E+02 -.560E+02 0.424E+02 0.904E+02 0.586E+02 0.202E+01 0.358E+00 -.265E+01 -.139E-03 -.115E-03 -.273E-04 -.215E+03 0.103E+03 0.511E+02 0.217E+03 -.105E+03 -.525E+02 -.187E+01 0.245E+01 0.150E+01 0.319E-03 0.117E-03 -.287E-03 0.487E+02 0.104E+03 0.898E+02 -.505E+02 -.105E+03 -.915E+02 0.173E+01 0.729E+00 0.184E+01 -.306E-03 -.597E-04 -.270E-03 0.682E+02 0.115E+03 -.105E+03 -.697E+02 -.115E+03 0.107E+03 0.166E+01 0.232E+00 -.134E+01 -.494E-03 -.303E-04 -.778E-04 -.818E+02 -.654E+02 0.262E+03 0.118E+03 0.628E+02 -.272E+03 -.360E+02 0.257E+01 0.104E+02 0.152E-03 -.832E-04 0.931E-04 0.814E+02 -.558E+02 -.103E+03 -.883E+02 0.529E+02 0.121E+03 0.693E+01 0.283E+01 -.177E+02 0.390E-03 -.130E-03 0.249E-03 0.677E+02 -.111E+03 0.243E+03 -.339E+02 0.102E+03 -.241E+03 -.338E+02 0.871E+01 -.171E+01 0.118E-03 -.126E-03 0.208E-04 0.237E+03 -.228E+03 -.517E+02 -.221E+03 0.261E+03 0.431E+02 -.159E+02 -.332E+02 0.862E+01 0.962E-04 -.163E-03 0.134E-03 -.444E+02 0.177E+02 0.298E+03 0.295E+02 -.465E+02 -.316E+03 0.149E+02 0.288E+02 0.185E+02 -.247E-03 0.777E-04 -.230E-03 -.218E+03 0.467E+02 -.841E+02 0.223E+03 -.453E+02 0.988E+02 -.538E+01 -.148E+01 -.148E+02 -.296E-05 0.338E-03 -.283E-03 -.894E+02 -.122E+03 0.252E+03 0.787E+02 0.892E+02 -.257E+03 0.107E+02 0.327E+02 0.557E+01 -.103E-03 -.137E-03 -.102E-03 -.313E+03 -.173E+03 -.279E+02 0.339E+03 0.159E+03 0.455E+01 -.264E+02 0.139E+02 0.233E+02 -.214E-03 -.143E-03 0.495E-04 0.458E+01 0.512E+02 -.746E+01 -.486E+01 -.528E+02 0.805E+01 0.122E+00 0.164E+01 -.538E+00 0.100E-03 0.155E-03 0.149E-03 0.102E+03 0.416E+02 -.205E+03 -.101E+03 -.568E+02 0.208E+03 -.110E+01 0.153E+02 -.319E+01 0.456E-04 0.885E-05 -.128E-03 0.359E+02 -.120E+03 0.784E+02 -.494E+02 0.121E+03 -.832E+02 0.135E+02 -.174E+00 0.452E+01 -.523E-03 0.339E-04 -.943E-04 -.483E+02 0.134E+03 0.560E+00 0.472E+02 -.135E+03 -.387E+00 0.973E+00 0.717E+00 -.414E+00 -.160E-03 0.957E-04 -.324E-03 -.729E+02 0.811E+02 -.213E+03 0.594E+02 -.864E+02 0.219E+03 0.133E+02 0.530E+01 -.581E+01 0.921E-04 0.112E-03 -.449E-04 -.763E+02 0.186E+03 0.102E+03 0.625E+02 -.187E+03 -.108E+03 0.138E+02 0.127E+01 0.600E+01 -.323E-04 0.229E-04 -.428E-04 0.445E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.188E-04 -.943E-06 0.324E-04 0.978E+01 -.738E+02 -.428E+02 -.864E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.213E-04 -.156E-04 0.286E-04 0.461E+02 -.462E+02 0.775E+02 -.522E+02 0.496E+02 -.815E+02 0.615E+01 -.334E+01 0.395E+01 0.227E-04 -.127E-04 -.201E-05 0.272E+02 0.632E+02 -.495E+02 -.279E+02 -.655E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.376E-04 0.394E-05 0.181E-04 -.355E+02 0.600E+02 0.340E+02 0.402E+02 -.619E+02 -.360E+02 -.465E+01 0.189E+01 0.197E+01 0.307E-04 0.421E-06 0.207E-04 0.499E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.302E-04 -.483E-05 0.521E-05 0.722E+02 0.144E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.389E+01 -.549E+00 0.367E+01 0.563E-05 0.444E-05 -.115E-04 0.571E+02 0.406E+02 -.475E+02 -.593E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.710E-05 0.517E-05 0.319E-04 0.343E+01 0.677E+02 0.277E+02 -.178E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.289E-04 -.569E-05 -.580E-05 0.648E+02 -.602E+02 0.934E+02 -.693E+02 0.642E+02 -.990E+02 0.458E+01 -.401E+01 0.567E+01 0.152E-04 -.151E-04 -.175E-04 0.114E+03 0.254E+00 -.450E+02 -.121E+03 -.213E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 -.263E-04 -.249E-04 0.466E-04 -.107E+02 -.345E+02 0.492E+02 0.117E+02 0.354E+02 -.520E+02 -.102E+01 -.866E+00 0.286E+01 0.541E-04 -.291E-04 0.605E-04 0.971E+01 -.630E+02 -.273E+02 -.977E+01 0.654E+02 0.292E+02 0.650E-01 -.245E+01 -.189E+01 0.491E-04 -.648E-04 0.126E-04 -.893E+01 0.414E+02 -.877E+01 0.104E+02 -.434E+02 0.103E+02 -.147E+01 0.210E+01 -.159E+01 -.129E-03 0.785E-04 -.383E-04 -.436E+01 0.231E+02 0.583E+02 0.450E+01 -.239E+02 -.614E+02 -.147E+00 0.729E+00 0.302E+01 -.432E-04 0.574E-04 0.656E-04 0.273E+02 0.602E+02 -.182E+01 -.292E+02 -.622E+02 0.582E+00 0.193E+01 0.205E+01 0.125E+01 0.337E-04 0.640E-04 0.171E-04 -.147E+02 0.445E+02 -.327E+02 0.172E+02 -.459E+02 0.339E+02 -.246E+01 0.146E+01 -.123E+01 -.719E-04 0.758E-04 -.524E-04 0.871E+02 -.191E+02 -.265E+02 -.938E+02 0.214E+02 0.254E+02 0.674E+01 -.224E+01 0.112E+01 0.126E-03 -.289E-04 0.359E-05 -.176E+02 -.432E+02 -.794E+02 0.210E+02 0.474E+02 0.841E+02 -.338E+01 -.421E+01 -.474E+01 -.527E-04 -.538E-04 -.109E-03 -.362E+02 -.384E+02 0.713E+02 0.408E+02 0.404E+02 -.759E+02 -.482E+01 -.214E+01 0.468E+01 -.159E-03 -.390E-04 0.780E-04 0.838E+01 -.549E+02 -.586E+02 -.753E+01 0.580E+02 0.646E+02 -.121E+01 -.321E+01 -.626E+01 -.936E-04 -.719E-04 -.135E-03 -.218E+02 -.110E+02 -.861E+02 0.213E+02 0.111E+02 0.913E+02 0.552E+00 -.105E+00 -.522E+01 -.244E-04 0.293E-04 0.719E-05 -.951E+02 0.158E+02 -.784E+01 0.100E+03 -.176E+02 0.700E+01 -.490E+01 0.182E+01 0.843E+00 -.186E-04 0.218E-04 -.121E-04 -.378E+02 -.633E+02 0.751E+02 0.408E+02 0.701E+02 -.780E+02 -.297E+01 -.683E+01 0.286E+01 -.461E-04 -.355E-04 -.202E-04 0.118E+02 -.552E+01 -.844E+02 -.118E+02 0.447E+01 0.902E+02 0.104E+00 0.104E+01 -.544E+01 -.734E-04 0.531E-04 -.245E-04 0.315E+02 0.242E+02 0.199E+00 -.345E+02 -.281E+02 -.249E+01 0.325E+01 0.377E+01 0.242E+01 -.118E-03 0.578E-04 -.499E-04 0.370E+02 -.693E+02 -.117E+02 -.389E+02 0.737E+02 0.110E+02 0.209E+01 -.467E+01 0.799E+00 -.606E-04 -.323E-04 -.139E-04 0.105E+02 -.825E+02 0.140E+02 -.107E+02 0.875E+02 -.161E+02 0.168E+00 -.494E+01 0.214E+01 -.176E-04 -.287E-04 0.105E-04 0.352E+01 -.361E+02 -.737E+02 -.329E+01 0.366E+02 0.790E+02 -.230E+00 -.556E+00 -.532E+01 -.179E-04 -.205E-04 0.495E-04 0.613E+02 -.161E+02 -.396E+00 -.660E+02 0.138E+02 -.704E+00 0.474E+01 0.232E+01 0.110E+01 -.380E-04 -.385E-04 0.599E-05 -.363E+02 -.894E+02 0.869E+02 0.384E+02 0.956E+02 -.920E+02 -.205E+01 -.627E+01 0.503E+01 -.164E-04 -.322E-04 -.312E-04 -.380E+02 -.905E+02 -.710E+02 0.384E+02 0.966E+02 0.767E+02 -.346E+00 -.605E+01 -.568E+01 -.197E-04 0.306E-04 0.740E-04 -.481E+02 0.154E+02 0.517E+02 0.489E+02 -.155E+02 -.547E+02 -.735E+00 0.154E+00 0.299E+01 0.405E-04 0.295E-04 -.547E-04 -.727E+02 0.258E+02 -.192E+02 0.751E+02 -.266E+02 0.209E+02 -.243E+01 0.835E+00 -.171E+01 0.812E-04 0.210E-05 -.389E-04 0.361E+02 0.459E+02 0.609E+00 -.388E+02 -.472E+02 0.375E+00 0.263E+01 0.133E+01 -.984E+00 -.100E-03 -.120E-04 -.265E-04 0.551E+01 0.263E+01 0.537E+02 -.604E+01 -.865E+00 -.562E+02 0.543E+00 -.178E+01 0.247E+01 -.597E-04 0.383E-04 -.503E-04 0.338E+02 -.122E+01 -.304E+02 -.362E+02 0.329E+01 0.306E+02 0.233E+01 -.203E+01 -.216E+00 -.142E-03 0.604E-04 -.305E-04 0.170E+02 0.586E+02 -.258E+02 -.181E+02 -.615E+02 0.262E+02 0.109E+01 0.287E+01 -.418E+00 -.857E-04 -.569E-04 -.212E-04 -.297E+02 -.577E+02 -.559E+02 0.310E+02 0.646E+02 0.576E+02 -.130E+01 -.689E+01 -.167E+01 0.274E-04 0.218E-03 0.568E-04 -.769E+02 0.578E+02 -.452E+02 0.826E+02 -.620E+02 0.467E+02 -.568E+01 0.417E+01 -.148E+01 0.166E-03 -.105E-03 0.379E-04 -.712E+02 0.122E+02 0.651E+02 0.763E+02 -.107E+02 -.698E+02 -.515E+01 -.152E+01 0.477E+01 0.391E-04 0.268E-04 -.353E-04 -.360E+02 0.838E+02 -.328E+02 0.379E+02 -.892E+02 0.371E+02 -.196E+01 0.538E+01 -.431E+01 0.652E-05 -.305E-04 0.226E-04 ----------------------------------------------------------------------------------------------- 0.393E+02 -.599E+02 -.317E+02 0.114E-12 0.199E-12 -.639E-13 -.393E+02 0.599E+02 0.317E+02 -.170E-02 0.801E-03 -.105E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46328 10.53614 4.89932 0.006894 -0.002727 -0.009971 8.02255 7.93291 4.16656 0.010020 -0.001855 0.004139 4.11625 9.11174 3.41808 0.005479 -0.008228 -0.000728 19.34289 12.77967 7.29025 0.034643 0.047870 0.022229 16.46191 11.62571 7.32297 0.031793 0.353872 -0.103513 17.84423 15.52251 7.28872 -0.003342 -0.016047 0.007245 8.08176 9.79656 4.27212 -0.007894 0.004420 -0.006442 5.06245 10.70589 3.68434 -0.001752 -0.002511 -0.002034 10.82614 10.78000 5.41323 -0.018815 0.014610 -0.014120 13.49083 9.49030 5.41843 -0.003378 -0.246258 -0.031133 11.25453 8.43993 7.28126 0.047065 -0.049251 -0.028217 18.16032 11.50419 6.57662 0.153753 0.026199 -0.082415 19.27232 14.51325 6.61840 -0.035296 -0.028235 -0.019796 19.06545 8.44921 6.51643 0.056332 0.094481 0.095252 17.12274 6.41861 5.46087 -0.050979 0.153259 0.084667 16.96076 7.34061 8.37820 0.217930 0.059454 0.366876 8.45980 10.45980 2.80523 0.003632 -0.024001 0.005856 9.28078 10.20256 5.33640 0.017295 0.008125 0.000327 5.79765 11.22291 2.27042 0.010424 0.001882 0.012118 4.00200 11.92848 4.08786 0.018658 -0.008738 -0.001885 18.08700 11.66852 4.92672 -0.031397 0.049604 0.087322 18.74831 10.01012 6.93656 0.041007 -0.096989 -0.022982 19.14257 14.29758 4.96077 0.021804 0.006344 -0.000191 20.69925 15.34004 6.85338 0.020470 0.022225 0.007707 11.86909 9.52213 6.03701 -0.157421 -0.016036 0.057559 10.38272 9.19418 8.56013 -0.042474 0.026933 0.028066 14.13395 11.08185 5.50144 0.032165 0.394238 -0.206937 17.70838 7.40943 6.79492 -0.047354 -0.114693 -0.240776 18.02616 7.71700 9.69252 -0.225172 -0.067511 -0.204162 18.17018 5.16996 4.90284 0.083600 -0.083183 -0.039236 6.11521 9.96402 5.77656 -0.002260 -0.001324 -0.000924 6.69841 11.55258 5.26213 0.003552 0.005727 -0.003956 7.69338 10.86056 2.34418 -0.008706 0.006443 -0.010728 7.86797 7.47363 5.15450 -0.000941 -0.004572 -0.001394 8.97434 7.55267 3.76491 -0.004342 -0.003213 0.004957 7.21939 7.59072 3.49619 -0.002649 0.002101 0.000951 3.32089 9.23528 2.66737 -0.005418 0.003773 -0.004430 3.65049 8.75658 4.35089 -0.002485 0.003320 -0.000357 4.78886 8.31572 3.06380 -0.006365 0.001404 0.001065 5.24313 11.68437 1.62204 -0.011622 0.008436 -0.008329 3.15089 11.68191 4.47909 -0.019425 -0.011568 0.011665 11.31678 11.17997 4.06455 -0.001928 0.001283 0.006557 10.79126 11.95733 6.32859 0.004159 -0.001194 0.004502 14.22190 8.44469 6.21355 -0.031182 0.081784 -0.055628 13.56474 9.14409 3.97290 -0.014353 -0.060405 -0.087227 10.31166 7.45488 6.67523 0.008955 0.016558 0.002876 12.44032 7.75330 7.86853 -0.013506 0.011388 -0.010300 9.43419 9.52407 8.39624 0.001173 -0.003360 -0.001527 10.86254 9.80192 9.22007 0.000920 0.006000 0.006409 14.84494 11.38503 4.82742 -0.224013 -0.125094 0.102749 14.31556 11.53083 6.40140 -0.361602 -0.066845 -0.307047 19.21811 12.81098 8.38705 0.004225 -0.003243 -0.022432 20.36435 12.40456 7.10425 0.031507 0.007925 -0.003108 18.45886 12.51701 4.60005 -0.029239 -0.052999 0.026596 16.45328 11.42907 8.39372 0.086795 -0.008384 0.387181 15.81124 10.88547 6.84382 0.300132 -0.133351 0.126575 16.01427 12.62639 7.14664 0.151538 -0.201115 0.080168 17.82145 16.53072 6.84817 -0.001811 0.012888 -0.006291 17.90585 15.63257 8.38306 -0.000815 0.002697 -0.004630 16.88192 15.03894 7.06096 0.008080 0.008842 0.002861 19.38335 15.04602 4.39174 -0.001100 -0.009321 0.002075 20.71051 16.04114 7.52239 0.000204 0.001346 -0.001397 19.41338 8.35016 5.06692 -0.007913 -0.001692 -0.018902 20.24261 8.04387 7.34026 -0.012827 0.012563 -0.018865 15.86728 5.78328 5.95547 0.014504 0.003045 0.000405 16.87526 7.28080 4.26842 0.009660 -0.018226 0.030217 15.85221 8.32893 8.48206 -0.051086 0.029887 0.011103 16.45099 5.95286 8.56398 -0.018123 -0.025226 -0.010961 18.22045 8.68900 9.91670 0.015189 0.014309 0.004271 18.83467 7.13348 9.88890 0.035252 -0.006613 0.006320 18.90961 5.39050 4.23944 -0.018159 0.002221 0.001387 18.45755 4.41434 5.52100 -0.011662 -0.003445 -0.007283 ----------------------------------------------------------------------------------- total drift: 0.008368 -0.044057 -0.004771 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2591217347 eV energy without entropy= -383.3092628662 energy(sigma->0) = -383.27583545 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.494 0.013 2.179 5 0.675 1.515 0.017 2.208 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.948 9 0.677 0.961 0.266 1.904 10 0.679 0.991 0.243 1.914 11 0.679 0.981 0.235 1.896 12 0.666 0.963 0.337 1.966 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.274 1.913 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 2.970 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 2.946 0.010 4.200 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.197 0.006 3.177 26 0.963 2.236 0.014 3.213 27 0.967 2.234 0.014 3.214 28 0.975 2.197 0.006 3.178 29 0.961 2.236 0.014 3.211 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 0.152 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 0.158 0.004 0.000 0.162 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.164 0.002 0.000 0.166 56 0.162 0.002 0.000 0.164 57 0.161 0.002 0.000 0.163 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 55.79 3.03 91.93 total amount of memory used by VASP MPI-rank0 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 747.100 User time (sec): 673.173 System time (sec): 73.928 Elapsed time (sec): 748.885 Maximum memory used (kb): 1307076. Average memory used (kb): N/A Minor page faults: 384565 Major page faults: 0 Voluntary context switches: 13101