vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 06:15:09 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 0.219 0.527 0.328- 31 1.10 32 1.11 8 1.83 7 1.86 2 0.270 0.395 0.285- 34 1.09 36 1.10 35 1.10 7 1.86 3 0.141 0.454 0.233- 39 1.10 37 1.11 38 1.11 8 1.86 4 0.661 0.649 0.479- 53 1.07 52 1.16 12 1.67 13 1.88 5 0.592 0.596 0.579- 55 1.18 12 2.02 6 0.593 0.778 0.481- 60 1.10 59 1.11 58 1.11 13 1.92 7 0.272 0.488 0.291- 18 1.64 17 1.68 1 1.86 2 1.86 8 0.173 0.533 0.249- 20 1.65 19 1.66 1 1.83 3 1.86 9 0.362 0.540 0.368- 42 1.43 51 1.45 43 1.46 18 1.65 25 1.73 10 0.430 0.459 0.315- 45 1.54 25 1.83 11 0.376 0.419 0.495- 47 1.50 46 1.50 26 1.73 25 1.74 12 0.624 0.587 0.462- 4 1.67 22 1.71 5 2.02 21 2.05 13 0.643 0.731 0.432- 24 1.67 23 1.68 4 1.88 6 1.92 14 0.634 0.423 0.434- 64 1.48 63 1.56 22 1.63 28 1.75 15 0.570 0.321 0.363- 65 1.50 66 1.54 28 1.69 30 1.70 16 0.559 0.367 0.548- 67 1.48 68 1.53 28 1.76 29 1.91 17 0.283 0.509 0.185- 33 1.00 7 1.68 18 0.310 0.514 0.361- 7 1.64 9 1.65 19 0.195 0.564 0.156- 40 1.00 8 1.66 20 0.137 0.589 0.286- 41 0.98 8 1.65 21 0.582 0.593 0.356- 54 1.16 12 2.05 22 0.632 0.503 0.458- 14 1.63 12 1.71 23 0.636 0.716 0.323- 61 0.96 13 1.68 24 0.689 0.777 0.446- 62 0.94 13 1.67 25 0.390 0.470 0.405- 9 1.73 11 1.74 10 1.83 26 0.347 0.457 0.580- 48 1.00 49 1.04 11 1.73 27 0.399 0.576 0.239- 42 0.97 51 1.25 28 0.588 0.371 0.446- 15 1.69 14 1.75 16 1.76 29 0.603 0.387 0.635- 70 0.89 69 0.97 16 1.91 30 0.598 0.257 0.312- 71 1.02 72 1.08 15 1.70 31 0.208 0.499 0.386- 1 1.10 32 0.229 0.578 0.350- 1 1.11 33 0.262 0.542 0.157- 17 1.00 34 0.264 0.368 0.348- 2 1.09 35 0.301 0.373 0.260- 2 1.10 36 0.243 0.380 0.240- 2 1.10 37 0.115 0.463 0.183- 3 1.11 38 0.125 0.439 0.296- 3 1.11 39 0.162 0.412 0.210- 3 1.10 40 0.174 0.586 0.114- 19 1.00 41 0.108 0.576 0.310- 20 0.98 42 0.378 0.559 0.281- 27 0.97 9 1.43 43 0.363 0.597 0.430- 9 1.46 44 0.477 0.447 0.398- 45 0.446 0.415 0.237- 10 1.54 46 0.346 0.368 0.453- 11 1.50 47 0.419 0.386 0.527- 11 1.50 48 0.317 0.476 0.564- 26 1.00 49 0.363 0.492 0.620- 26 1.04 50 0.481 0.545 0.304- 51 0.382 0.592 0.312- 27 1.25 9 1.45 52 0.645 0.643 0.548- 4 1.16 53 0.696 0.638 0.470- 4 1.07 54 0.606 0.620 0.307- 21 1.16 55 0.581 0.605 0.654- 5 1.18 56 0.614 0.508 0.554- 57 0.549 0.616 0.509- 58 0.591 0.829 0.449- 6 1.11 59 0.594 0.785 0.554- 6 1.11 60 0.560 0.755 0.466- 6 1.10 61 0.643 0.752 0.282- 23 0.96 62 0.689 0.806 0.494- 24 0.94 63 0.644 0.420 0.332- 14 1.56 64 0.674 0.405 0.487- 14 1.48 65 0.526 0.293 0.394- 15 1.50 66 0.559 0.366 0.282- 15 1.54 67 0.523 0.414 0.573- 16 1.48 68 0.546 0.294 0.567- 16 1.53 69 0.601 0.433 0.656- 29 0.97 70 0.623 0.359 0.656- 29 0.89 71 0.624 0.270 0.273- 30 1.02 72 0.608 0.216 0.354- 30 1.08 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) 0.219205980 0.527351260 0.328282940 0.270205710 0.394586280 0.285391590 0.140992310 0.453546040 0.232761170 0.661232550 0.648875460 0.478906440 0.591514630 0.596443650 0.579002030 0.592718220 0.778387670 0.480537150 0.271867300 0.487621930 0.290737010 0.172964190 0.532634940 0.248539580 0.361903590 0.540320270 0.367664260 0.430291880 0.459039530 0.315046740 0.376401570 0.418785020 0.495442600 0.624407100 0.587221310 0.462132740 0.642766510 0.731497620 0.431796710 0.634185440 0.423440700 0.433899610 0.569580520 0.320919880 0.362552490 0.558750340 0.366778790 0.547825440 0.283318170 0.509437340 0.185194910 0.310041230 0.513736130 0.361145730 0.195228060 0.563884500 0.156227600 0.137294190 0.588679110 0.285832280 0.581722960 0.593164160 0.355660640 0.631905280 0.502684140 0.458183160 0.635598600 0.716156260 0.322607950 0.689174000 0.776702830 0.445703690 0.389558770 0.469689930 0.404952970 0.346795360 0.456860410 0.580141300 0.399486590 0.575867920 0.239273640 0.587806670 0.370819020 0.445847610 0.602845680 0.387283680 0.635344790 0.597561650 0.257286510 0.312143750 0.207900290 0.498523970 0.386495400 0.228999560 0.577955220 0.350480090 0.262230510 0.541665090 0.157199090 0.264399050 0.368359180 0.348148640 0.301392460 0.373012930 0.259712390 0.243289200 0.379866470 0.239784300 0.114623700 0.463303250 0.182940130 0.124611540 0.438729050 0.296079310 0.161807620 0.411544430 0.209712750 0.174416860 0.586138480 0.113578430 0.108082980 0.575992590 0.309520220 0.377765140 0.558760470 0.281170150 0.363189540 0.596537950 0.429685750 0.477305350 0.447017170 0.398055710 0.446487980 0.415320110 0.236794660 0.346068680 0.368446270 0.452537500 0.418690670 0.386296310 0.526651380 0.316885460 0.475632370 0.564467860 0.362679620 0.492239940 0.619738990 0.480842050 0.544885180 0.303650490 0.382067650 0.591551000 0.311985170 0.644726660 0.642866830 0.548403920 0.695929940 0.637579990 0.469993470 0.605574520 0.620301260 0.306554060 0.581115820 0.604546280 0.654285610 0.613667260 0.507561500 0.554300980 0.549400870 0.615546380 0.508955710 0.590926950 0.828564070 0.449371910 0.594175430 0.784731170 0.553824010 0.560080310 0.755445960 0.466104560 0.643331280 0.751610650 0.281820690 0.688539660 0.806014670 0.494279660 0.643830430 0.420233260 0.332030920 0.673826310 0.405249200 0.487188670 0.526082960 0.292781560 0.394489710 0.559365770 0.366125910 0.282160720 0.523142710 0.414289580 0.573335060 0.546475260 0.294100260 0.566837800 0.601234330 0.433434840 0.655817220 0.623377410 0.358899460 0.655979140 0.623891810 0.269880160 0.272810900 0.607921000 0.216060100 0.354097160 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) 0.21920598 0.52735126 0.32828294 0.27020571 0.39458628 0.28539159 0.14099231 0.45354604 0.23276117 0.66123255 0.64887546 0.47890644 0.59151463 0.59644365 0.57900203 0.59271822 0.77838767 0.48053715 0.27186730 0.48762193 0.29073701 0.17296419 0.53263494 0.24853958 0.36190359 0.54032027 0.36766426 0.43029188 0.45903953 0.31504674 0.37640157 0.41878502 0.49544260 0.62440710 0.58722131 0.46213274 0.64276651 0.73149762 0.43179671 0.63418544 0.42344070 0.43389961 0.56958052 0.32091988 0.36255249 0.55875034 0.36677879 0.54782544 0.28331817 0.50943734 0.18519491 0.31004123 0.51373613 0.36114573 0.19522806 0.56388450 0.15622760 0.13729419 0.58867911 0.28583228 0.58172296 0.59316416 0.35566064 0.63190528 0.50268414 0.45818316 0.63559860 0.71615626 0.32260795 0.68917400 0.77670283 0.44570369 0.38955877 0.46968993 0.40495297 0.34679536 0.45686041 0.58014130 0.39948659 0.57586792 0.23927364 0.58780667 0.37081902 0.44584761 0.60284568 0.38728368 0.63534479 0.59756165 0.25728651 0.31214375 0.20790029 0.49852397 0.38649540 0.22899956 0.57795522 0.35048009 0.26223051 0.54166509 0.15719909 0.26439905 0.36835918 0.34814864 0.30139246 0.37301293 0.25971239 0.24328920 0.37986647 0.23978430 0.11462370 0.46330325 0.18294013 0.12461154 0.43872905 0.29607931 0.16180762 0.41154443 0.20971275 0.17441686 0.58613848 0.11357843 0.10808298 0.57599259 0.30952022 0.37776514 0.55876047 0.28117015 0.36318954 0.59653795 0.42968575 0.47730535 0.44701717 0.39805571 0.44648798 0.41532011 0.23679466 0.34606868 0.36844627 0.45253750 0.41869067 0.38629631 0.52665138 0.31688546 0.47563237 0.56446786 0.36267962 0.49223994 0.61973899 0.48084205 0.54488518 0.30365049 0.38206765 0.59155100 0.31198517 0.64472666 0.64286683 0.54840392 0.69592994 0.63757999 0.46999347 0.60557452 0.62030126 0.30655406 0.58111582 0.60454628 0.65428561 0.61366726 0.50756150 0.55430098 0.54940087 0.61554638 0.50895571 0.59092695 0.82856407 0.44937191 0.59417543 0.78473117 0.55382401 0.56008031 0.75544596 0.46610456 0.64333128 0.75161065 0.28182069 0.68853966 0.80601467 0.49427966 0.64383043 0.42023326 0.33203092 0.67382631 0.40524920 0.48718867 0.52608296 0.29278156 0.39448971 0.55936577 0.36612591 0.28216072 0.52314271 0.41428958 0.57333506 0.54647526 0.29410026 0.56683780 0.60123433 0.43343484 0.65581722 0.62337741 0.35889946 0.65597914 0.62389181 0.26988016 0.27281090 0.60792100 0.21606010 0.35409716 position of ions in cartesian coordinates (Angst): 6.57617940 10.54702520 4.92424410 8.10617130 7.89172560 4.28087385 4.22976930 9.07092080 3.49141755 19.83697650 12.97750920 7.18359660 17.74543890 11.92887300 8.68503045 17.78154660 15.56775340 7.20805725 8.15601900 9.75243860 4.36105515 5.18892570 10.65269880 3.72809370 10.85710770 10.80640540 5.51496390 12.90875640 9.18079060 4.72570110 11.29204710 8.37570040 7.43163900 18.73221300 11.74442620 6.93199110 19.28299530 14.62995240 6.47695065 19.02556320 8.46881400 6.50849415 17.08741560 6.41839760 5.43828735 16.76251020 7.33557580 8.21738160 8.49954510 10.18874680 2.77792365 9.30123690 10.27472260 5.41718595 5.85684180 11.27769000 2.34341400 4.11882570 11.77358220 4.28748420 17.45168880 11.86328320 5.33490960 18.95715840 10.05368280 6.87274740 19.06795800 14.32312520 4.83911925 20.67522000 15.53405660 6.68555535 11.68676310 9.39379860 6.07429455 10.40386080 9.13720820 8.70211950 11.98459770 11.51735840 3.58910460 17.63420010 7.41638040 6.68771415 18.08537040 7.74567360 9.53017185 17.92684950 5.14573020 4.68215625 6.23700870 9.97047940 5.79743100 6.86998680 11.55910440 5.25720135 7.86691530 10.83330180 2.35798635 7.93197150 7.36718360 5.22222960 9.04177380 7.46025860 3.89568585 7.29867600 7.59732940 3.59676450 3.43871100 9.26606500 2.74410195 3.73834620 8.77458100 4.44118965 4.85422860 8.23088860 3.14569125 5.23250580 11.72276960 1.70367645 3.24248940 11.51985180 4.64280330 11.33295420 11.17520940 4.21755225 10.89568620 11.93075900 6.44528625 14.31916050 8.94034340 5.97083565 13.39463940 8.30640220 3.55191990 10.38206040 7.36892540 6.78806250 12.56072010 7.72592620 7.89977070 9.50656380 9.51264740 8.46701790 10.88038860 9.84479880 9.29608485 14.42526150 10.89770360 4.55475735 11.46202950 11.83102000 4.67977755 19.34179980 12.85733660 8.22605880 20.87789820 12.75159980 7.04990205 18.16723560 12.40602520 4.59831090 17.43347460 12.09092560 9.81428415 18.41001780 10.15123000 8.31451470 16.48202610 12.31092760 7.63433565 17.72780850 16.57128140 6.74057865 17.82526290 15.69462340 8.30736015 16.80240930 15.10891920 6.99156840 19.29993840 15.03221300 4.22731035 20.65618980 16.12029340 7.41419490 19.31491290 8.40466520 4.98046380 20.21478930 8.10498400 7.30783005 15.78248880 5.85563120 5.91734565 16.78097310 7.32251820 4.23241080 15.69428130 8.28579160 8.60002590 16.39425780 5.88200520 8.50256700 18.03702990 8.66869680 9.83725830 18.70132230 7.17798920 9.83968710 18.71675430 5.39760320 4.09216350 18.23763000 4.32120200 5.31145740 -------------------------------------------------------------------------------------------------------- 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 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 2385 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) : 0.1429344E+04 (-0.4402704E+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 = 14275.65205113 -Hartree energ DENC = -19827.91417524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.60420603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02143542 eigenvalues EBANDS = -1085.82694638 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1429.34365230 eV energy without entropy = 1429.36508772 energy(sigma->0) = 1429.35079744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1183629E+04 (-0.1110963E+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 = 14275.65205113 -Hartree energ DENC = -19827.91417524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.60420603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02595836 eigenvalues EBANDS = -2269.45191992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 245.71415582 eV energy without entropy = 245.74011418 energy(sigma->0) = 245.72280860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.5783298E+03 (-0.5713585E+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 = 14275.65205113 -Hartree energ DENC = -19827.91417524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.60420603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159612 eigenvalues EBANDS = -2847.81931198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -332.61568176 eV energy without entropy = -332.62727788 energy(sigma->0) = -332.61954713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7139397E+02 (-0.7063586E+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 = 14275.65205113 -Hartree energ DENC = -19827.91417524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.60420603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04834832 eigenvalues EBANDS = -2919.25003136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -404.00964894 eV energy without entropy = -404.05799726 energy(sigma->0) = -404.02576504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1852463E+01 (-0.1844643E+01) number of electron 183.9999953 magnetization augmentation part 8.0753745 magnetization Broyden mixing: rms(total) = 0.41623E+01 rms(broyden)= 0.41598E+01 rms(prec ) = 0.43245E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -19827.91417524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 421.60420603 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04298483 eigenvalues EBANDS = -2921.09713089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.86211195 eV energy without entropy = -405.90509678 energy(sigma->0) = -405.87644023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4262726E+02 (-0.1654647E+02) number of electron 183.9999966 magnetization augmentation part 5.9917865 magnetization Broyden mixing: rms(total) = 0.21128E+01 rms(broyden)= 0.21114E+01 rms(prec ) = 0.21577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0400 1.0400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20238.86879443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 445.85759133 PAW double counting = 9840.00948406 -9694.12429701 entropy T*S EENTRO = 0.02039359 eigenvalues EBANDS = -2487.02298745 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -363.23485318 eV energy without entropy = -363.25524678 energy(sigma->0) = -363.24165105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3488754E+01 (-0.1793563E+01) number of electron 183.9999960 magnetization augmentation part 5.8984187 magnetization Broyden mixing: rms(total) = 0.10988E+01 rms(broyden)= 0.10983E+01 rms(prec ) = 0.11291E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 0.9775 1.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20334.75260636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 451.35057546 PAW double counting = 13796.55441411 -13650.89306640 entropy T*S EENTRO = 0.04108449 eigenvalues EBANDS = -2392.94025767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -359.74609965 eV energy without entropy = -359.78718415 energy(sigma->0) = -359.75979448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1450613E+01 (-0.4701928E+00) number of electron 183.9999962 magnetization augmentation part 5.8540950 magnetization Broyden mixing: rms(total) = 0.57892E+00 rms(broyden)= 0.57853E+00 rms(prec ) = 0.60227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 1.9366 1.1860 0.7320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20409.13464340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 455.35184982 PAW double counting = 15962.50768804 -15817.14563896 entropy T*S EENTRO = 0.02579226 eigenvalues EBANDS = -2320.79429139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.29548691 eV energy without entropy = -358.32127917 energy(sigma->0) = -358.30408433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6771300E+00 (-0.2111824E+00) number of electron 183.9999961 magnetization augmentation part 5.8987214 magnetization Broyden mixing: rms(total) = 0.21063E+00 rms(broyden)= 0.20961E+00 rms(prec ) = 0.22849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 2.2150 1.0510 1.0510 0.6260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20472.78569335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 458.50319541 PAW double counting = 17503.73889286 -17358.48929163 entropy T*S EENTRO = 0.05865737 eigenvalues EBANDS = -2259.53787435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.61835695 eV energy without entropy = -357.67701432 energy(sigma->0) = -357.63790941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1341984E+00 (-0.6171062E-01) number of electron 183.9999962 magnetization augmentation part 5.8774063 magnetization Broyden mixing: rms(total) = 0.10835E+00 rms(broyden)= 0.10786E+00 rms(prec ) = 0.12456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1807 2.2106 1.1768 0.9817 0.9305 0.6040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20505.54027399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 459.72037061 PAW double counting = 17834.88170211 -17689.69215697 entropy T*S EENTRO = 0.03285436 eigenvalues EBANDS = -2227.78041143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.48415859 eV energy without entropy = -357.51701295 energy(sigma->0) = -357.49511004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4009456E-01 (-0.1027082E-01) number of electron 183.9999962 magnetization augmentation part 5.8603292 magnetization Broyden mixing: rms(total) = 0.71667E-01 rms(broyden)= 0.71633E-01 rms(prec ) = 0.86719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2249 1.9942 1.9942 1.0196 1.0196 0.7383 0.5832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20521.57170167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.11119086 PAW double counting = 17830.56093911 -17685.34478783 entropy T*S EENTRO = 0.04462184 eigenvalues EBANDS = -2212.13808306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.44406403 eV energy without entropy = -357.48868587 energy(sigma->0) = -357.45893798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2879101E-01 (-0.2088645E-02) number of electron 183.9999962 magnetization augmentation part 5.8628401 magnetization Broyden mixing: rms(total) = 0.41987E-01 rms(broyden)= 0.41962E-01 rms(prec ) = 0.56830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 2.4373 2.4373 1.0773 1.0773 0.7471 0.7471 0.6154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20538.57949350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.37126207 PAW double counting = 17770.44022767 -17625.17021921 entropy T*S EENTRO = 0.04983813 eigenvalues EBANDS = -2195.42064492 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.41527303 eV energy without entropy = -357.46511115 energy(sigma->0) = -357.43188574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1734423E-01 (-0.2334818E-02) number of electron 183.9999962 magnetization augmentation part 5.8629436 magnetization Broyden mixing: rms(total) = 0.27841E-01 rms(broyden)= 0.27814E-01 rms(prec ) = 0.39098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2648 2.5617 2.5617 1.0744 1.0744 0.8374 0.8374 0.6444 0.5274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20557.88840424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.67713183 PAW double counting = 17726.94629765 -17581.63196341 entropy T*S EENTRO = 0.05334896 eigenvalues EBANDS = -2176.44809630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.39792880 eV energy without entropy = -357.45127775 energy(sigma->0) = -357.41571178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6226410E-03 (-0.9194064E-03) number of electron 183.9999962 magnetization augmentation part 5.8619682 magnetization Broyden mixing: rms(total) = 0.17914E-01 rms(broyden)= 0.17906E-01 rms(prec ) = 0.27786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 2.6243 2.6243 1.2098 1.2098 0.9817 0.9817 0.6900 0.5810 0.6092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20567.26105208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.80648734 PAW double counting = 17718.09924140 -17572.77422848 entropy T*S EENTRO = 0.05393051 eigenvalues EBANDS = -2167.21544156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.39730615 eV energy without entropy = -357.45123666 energy(sigma->0) = -357.41528299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1090010E-01 (-0.5243874E-03) number of electron 183.9999962 magnetization augmentation part 5.8603457 magnetization Broyden mixing: rms(total) = 0.11322E-01 rms(broyden)= 0.11316E-01 rms(prec ) = 0.18491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 3.5180 2.5148 2.1011 1.0556 1.0556 0.9175 0.9175 0.7644 0.6471 0.5526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20579.05901857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.90518788 PAW double counting = 17702.23048280 -17556.89500941 entropy T*S EENTRO = 0.05533140 eigenvalues EBANDS = -2155.53893707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.40820625 eV energy without entropy = -357.46353766 energy(sigma->0) = -357.42665005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1208414E-01 (-0.6515864E-03) number of electron 183.9999962 magnetization augmentation part 5.8585801 magnetization Broyden mixing: rms(total) = 0.76376E-02 rms(broyden)= 0.76282E-02 rms(prec ) = 0.10784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5254 4.8104 2.5969 2.2408 1.2983 1.0161 1.0161 0.9124 0.9124 0.7500 0.5548 0.6709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20592.67195640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.03044660 PAW double counting = 17694.12457975 -17548.77840348 entropy T*S EENTRO = 0.05544264 eigenvalues EBANDS = -2142.07415623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.42029040 eV energy without entropy = -357.47573304 energy(sigma->0) = -357.43877128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8756830E-02 (-0.4136886E-03) number of electron 183.9999962 magnetization augmentation part 5.8595227 magnetization Broyden mixing: rms(total) = 0.52024E-02 rms(broyden)= 0.51834E-02 rms(prec ) = 0.68013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 5.2331 2.4666 2.4154 1.1644 1.0795 1.0795 0.8489 0.8489 0.9362 0.7692 0.5541 0.6637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20598.96699973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.05752988 PAW double counting = 17687.04092934 -17541.68886891 entropy T*S EENTRO = 0.05661085 eigenvalues EBANDS = -2135.82200537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.42904723 eV energy without entropy = -357.48565807 energy(sigma->0) = -357.44791751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5657263E-02 (-0.4757059E-04) number of electron 183.9999962 magnetization augmentation part 5.8598931 magnetization Broyden mixing: rms(total) = 0.40461E-02 rms(broyden)= 0.40443E-02 rms(prec ) = 0.52617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5559 5.6380 2.6820 2.4426 1.0408 1.0408 1.2176 1.2176 0.9949 0.9949 0.9913 0.5548 0.7234 0.6876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20600.57715540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.06230729 PAW double counting = 17691.40131158 -17546.04858885 entropy T*S EENTRO = 0.05617281 eigenvalues EBANDS = -2134.22250864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.43470449 eV energy without entropy = -357.49087729 energy(sigma->0) = -357.45342876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6560277E-02 (-0.3914440E-04) number of electron 183.9999962 magnetization augmentation part 5.8595752 magnetization Broyden mixing: rms(total) = 0.22991E-02 rms(broyden)= 0.22972E-02 rms(prec ) = 0.32624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 6.5068 2.8833 2.3284 1.6531 1.3077 1.3077 1.0009 1.0009 0.9421 0.9421 0.5548 0.7843 0.7006 0.7006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20602.07581650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.06258129 PAW double counting = 17697.87988094 -17552.52775476 entropy T*S EENTRO = 0.05628930 eigenvalues EBANDS = -2132.73020176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.44126477 eV energy without entropy = -357.49755407 energy(sigma->0) = -357.46002787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4523846E-02 (-0.1890594E-04) number of electron 183.9999962 magnetization augmentation part 5.8595077 magnetization Broyden mixing: rms(total) = 0.16008E-02 rms(broyden)= 0.16002E-02 rms(prec ) = 0.22264E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6836 6.9968 3.3338 2.3731 2.3731 1.0829 1.0829 1.0886 1.0886 1.0583 1.0020 1.0020 0.8239 0.6969 0.6969 0.5548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20602.98672511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.05721051 PAW double counting = 17698.92886927 -17553.57585285 entropy T*S EENTRO = 0.05607467 eigenvalues EBANDS = -2131.81912181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.44578861 eV energy without entropy = -357.50186328 energy(sigma->0) = -357.46448017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3732882E-02 (-0.2468701E-04) number of electron 183.9999962 magnetization augmentation part 5.8594397 magnetization Broyden mixing: rms(total) = 0.10450E-02 rms(broyden)= 0.10439E-02 rms(prec ) = 0.13810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6959 7.2581 3.7215 2.3930 2.3930 1.2813 1.2813 1.1447 0.9731 0.9731 1.0424 1.0424 0.5548 0.8330 0.8330 0.7046 0.7046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.51434591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.05193767 PAW double counting = 17699.68671695 -17554.33359416 entropy T*S EENTRO = 0.05593624 eigenvalues EBANDS = -2131.28992900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.44952149 eV energy without entropy = -357.50545773 energy(sigma->0) = -357.46816691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1288432E-02 (-0.4709708E-05) number of electron 183.9999962 magnetization augmentation part 5.8593022 magnetization Broyden mixing: rms(total) = 0.71729E-03 rms(broyden)= 0.71690E-03 rms(prec ) = 0.95644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7322 7.5651 4.0978 2.4637 2.4637 1.4019 1.4019 1.2453 1.2453 1.0032 1.0032 0.9583 0.9583 0.5548 0.6988 0.6988 0.8601 0.8278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.70078790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.05037034 PAW double counting = 17699.51543906 -17554.16265867 entropy T*S EENTRO = 0.05593278 eigenvalues EBANDS = -2131.10286226 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.45080992 eV energy without entropy = -357.50674271 energy(sigma->0) = -357.46945419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.9308312E-03 (-0.3917619E-05) number of electron 183.9999962 magnetization augmentation part 5.8593386 magnetization Broyden mixing: rms(total) = 0.42053E-03 rms(broyden)= 0.42015E-03 rms(prec ) = 0.58030E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7814 7.8943 4.8441 2.5232 2.5232 1.8680 1.2134 1.2134 1.2441 1.2441 0.9735 0.9735 0.9567 0.9567 0.5548 0.7013 0.7013 0.8398 0.8398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.80754942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.04821134 PAW double counting = 17698.82806466 -17553.47498701 entropy T*S EENTRO = 0.05592209 eigenvalues EBANDS = -2130.99515913 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.45174076 eV energy without entropy = -357.50766284 energy(sigma->0) = -357.47038145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4605733E-03 (-0.1498862E-05) number of electron 183.9999962 magnetization augmentation part 5.8593394 magnetization Broyden mixing: rms(total) = 0.35242E-03 rms(broyden)= 0.35191E-03 rms(prec ) = 0.44254E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8097 8.1552 5.1858 2.6442 2.6442 2.1224 1.2755 1.2755 1.2558 1.2558 0.9822 0.9822 0.9694 0.9694 1.0524 0.5548 0.8276 0.8276 0.7025 0.7025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.89282947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.04820025 PAW double counting = 17698.68280106 -17553.32983521 entropy T*S EENTRO = 0.05596511 eigenvalues EBANDS = -2130.91025980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.45220133 eV energy without entropy = -357.50816644 energy(sigma->0) = -357.47085637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2304558E-03 (-0.8497689E-06) number of electron 183.9999962 magnetization augmentation part 5.8593090 magnetization Broyden mixing: rms(total) = 0.19850E-03 rms(broyden)= 0.19795E-03 rms(prec ) = 0.26441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8266 8.2398 5.6001 3.0176 2.5135 2.1579 1.5314 1.2657 1.2657 1.2069 1.2069 0.9850 0.9850 0.9476 0.9476 0.5548 1.0254 0.7014 0.7014 0.8390 0.8390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.93875823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.04826636 PAW double counting = 17698.26868751 -17552.91575884 entropy T*S EENTRO = 0.05595287 eigenvalues EBANDS = -2130.86457818 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.45243179 eV energy without entropy = -357.50838465 energy(sigma->0) = -357.47108274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1326344E-03 (-0.5268615E-06) number of electron 183.9999962 magnetization augmentation part 5.8592975 magnetization Broyden mixing: rms(total) = 0.22154E-03 rms(broyden)= 0.22141E-03 rms(prec ) = 0.25229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8390 8.3442 5.8784 3.2905 2.5203 2.0683 2.0683 1.2060 1.2060 1.2713 1.2713 0.9803 0.9803 0.9713 0.9713 1.0025 1.0025 0.5548 0.7017 0.7017 0.8139 0.8139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.95932293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.04822274 PAW double counting = 17698.28985008 -17552.93689019 entropy T*S EENTRO = 0.05596732 eigenvalues EBANDS = -2130.84414817 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.45256442 eV energy without entropy = -357.50853174 energy(sigma->0) = -357.47122019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6012597E-04 (-0.2527390E-06) number of electron 183.9999962 magnetization augmentation part 5.8592923 magnetization Broyden mixing: rms(total) = 0.10863E-03 rms(broyden)= 0.10837E-03 rms(prec ) = 0.13251E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8668 8.5602 6.1166 3.7431 2.5691 2.3405 2.0261 1.2948 1.2948 1.3435 1.1133 1.1133 0.9669 0.9669 1.0826 1.0826 0.9431 0.9431 0.5548 0.7016 0.7016 0.8054 0.8054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.97402639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.04816954 PAW double counting = 17698.41188245 -17553.05886737 entropy T*S EENTRO = 0.05595625 eigenvalues EBANDS = -2130.82949575 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.45262455 eV energy without entropy = -357.50858079 energy(sigma->0) = -357.47127663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3732477E-04 (-0.2631212E-06) number of electron 183.9999962 magnetization augmentation part 5.8593018 magnetization Broyden mixing: rms(total) = 0.16052E-03 rms(broyden)= 0.16043E-03 rms(prec ) = 0.17082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8600 8.6035 6.3055 3.8590 2.5208 2.5208 2.0166 1.2325 1.2325 1.2968 1.2968 1.4081 0.9681 0.9681 1.0583 1.0583 0.9455 0.9455 0.5548 0.9769 0.7014 0.7014 0.8043 0.8043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.98653755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.04813874 PAW double counting = 17698.43389379 -17553.08083532 entropy T*S EENTRO = 0.05596119 eigenvalues EBANDS = -2130.81703943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.45266187 eV energy without entropy = -357.50862306 energy(sigma->0) = -357.47131560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1146517E-04 (-0.7812401E-07) number of electron 183.9999962 magnetization augmentation part 5.8593037 magnetization Broyden mixing: rms(total) = 0.52184E-04 rms(broyden)= 0.52147E-04 rms(prec ) = 0.63396E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8774 8.6251 6.6897 4.2704 2.5770 2.5770 2.0549 1.2561 1.2561 1.3189 1.3189 1.4266 1.1718 1.1718 0.9667 0.9667 0.5548 0.9375 0.9375 0.9848 0.9848 0.7014 0.7014 0.8037 0.8037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.98901427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.04812776 PAW double counting = 17698.38046680 -17553.02745416 entropy T*S EENTRO = 0.05596136 eigenvalues EBANDS = -2130.81451755 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.45267334 eV energy without entropy = -357.50863469 energy(sigma->0) = -357.47132712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1164405E-04 (-0.7744026E-07) number of electron 183.9999962 magnetization augmentation part 5.8593009 magnetization Broyden mixing: rms(total) = 0.73495E-04 rms(broyden)= 0.73422E-04 rms(prec ) = 0.79009E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8686 8.6733 6.9058 4.4864 2.6213 2.4072 2.4072 1.7709 1.1377 1.1377 1.2220 1.2220 1.2954 1.2954 0.9804 0.9804 0.9540 0.9540 0.5548 0.9513 0.9513 0.7014 0.7014 0.8072 0.8072 0.7880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.99302877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.04813033 PAW double counting = 17698.35740626 -17553.00439768 entropy T*S EENTRO = 0.05596284 eigenvalues EBANDS = -2130.81051469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.45268498 eV energy without entropy = -357.50864782 energy(sigma->0) = -357.47133926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5207745E-05 (-0.2128659E-07) number of electron 183.9999962 magnetization augmentation part 5.8593009 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14275.65205113 -Hartree energ DENC = -20603.99424452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.04810272 PAW double counting = 17698.35553998 -17553.00250659 entropy T*S EENTRO = 0.05596246 eigenvalues EBANDS = -2130.80930096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.45269019 eV energy without entropy = -357.50865265 energy(sigma->0) = -357.47134434 -------------------------------------------------------------------------------------------------------- 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 -57.8139 2 -57.7344 3 -58.1652 4 -57.8053 5 -58.0015 6 -57.8938 7 -93.4979 8 -93.5814 9 -95.0177 10 -94.1931 11 -93.4184 12 -94.1793 13 -93.7191 14 -93.5006 15 -92.6685 16 -93.2804 17 -79.6111 18 -80.7499 19 -80.6124 20 -80.2912 21 -78.4869 22 -80.6657 23 -80.2257 24 -80.1228 25 -72.9328 26 -72.9699 27 -73.0903 28 -72.3600 29 -71.8011 30 -72.4764 31 -42.0700 32 -41.9374 33 -43.5262 34 -41.5569 35 -41.5138 36 -41.6039 37 -41.9464 38 -41.9500 39 -41.8852 40 -44.6323 41 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----------------------------------------------------------------------------------- 6.57618 10.54703 4.92424 0.439469 -0.236039 0.173608 8.10617 7.89173 4.28087 0.122478 -0.217472 0.173940 4.22977 9.07092 3.49142 -0.034710 -0.109134 -0.044704 19.83698 12.97751 7.18360 1.458266 2.397370 0.637843 17.74544 11.92887 8.68503 -1.845167 -1.626817 -2.858895 17.78155 15.56775 7.20806 0.176116 -0.218581 -0.076134 8.15602 9.75244 4.36106 -0.489792 -0.324199 -1.557120 5.18893 10.65270 3.72809 -0.330036 -0.037753 0.306011 10.85711 10.80641 5.51496 -3.013995 -5.063996 5.815497 12.90876 9.18079 4.72570 5.375066 2.126807 3.090707 11.29205 8.37570 7.43164 -0.214905 -0.878223 -0.301002 18.73221 11.74443 6.93199 -7.539289 -3.600858 -0.910275 19.28300 14.62995 6.47695 0.139085 0.097770 -0.128732 19.02556 8.46881 6.50849 0.540307 -1.104869 -1.696024 17.08742 6.41840 5.43829 -2.019310 0.665143 -2.362789 16.76251 7.33558 8.21738 2.859316 -0.441762 2.655487 8.49955 10.18875 2.77792 -0.433765 0.553550 0.317862 9.30124 10.27472 5.41719 0.724483 0.981073 -0.230381 5.85684 11.27769 2.34341 -0.679929 0.581504 -1.078075 4.11883 11.77358 4.28748 -0.936006 0.488479 0.270376 17.45169 11.86328 5.33491 5.328342 1.960810 0.038937 18.95716 10.05368 6.87275 0.236657 1.515841 0.137281 19.06796 14.32313 4.83912 0.199327 0.066606 0.545558 20.67522 15.53406 6.68556 -0.277671 -0.896877 -1.665464 11.68676 9.39380 6.07429 0.886062 1.236399 -2.483879 10.40386 9.13721 8.70212 1.306793 0.535902 0.504934 11.98460 11.51736 3.58910 2.480764 1.483041 -0.401312 17.63420 7.41638 6.68771 0.424834 1.165844 1.625143 18.08537 7.74567 9.53017 -7.790751 2.902702 -5.595611 17.92685 5.14573 4.68216 1.292722 -2.261024 1.529918 6.23701 9.97048 5.79743 -0.106852 0.123389 0.209876 6.86999 11.55910 5.25720 -0.239043 -0.044660 0.032543 7.86692 10.83330 2.35799 0.488345 -0.559720 0.426495 7.93197 7.36718 5.22223 -0.136786 0.047767 0.380983 9.04177 7.46026 3.89569 0.044486 0.162347 -0.189136 7.29868 7.59733 3.59676 -0.007963 -0.012419 -0.120496 3.43871 9.26607 2.74410 0.067454 -0.196981 0.060772 3.73835 8.77458 4.44119 0.132357 0.035098 -0.240060 4.85423 8.23089 3.14569 -0.135898 0.047638 -0.010839 5.23251 11.72277 1.70368 0.799470 -0.555809 0.793377 3.24249 11.51985 4.64280 0.541663 0.065812 -0.260273 11.33295 11.17521 4.21755 -4.736482 -6.839803 -4.362687 10.89569 11.93076 6.44529 0.049412 0.512714 0.254726 14.31916 8.94034 5.97084 -1.844237 -0.337370 -1.782198 13.39464 8.30640 3.55192 -1.212243 0.206423 0.437735 10.38206 7.36893 6.78806 0.010632 -0.077319 0.403637 12.56072 7.72593 7.89977 -0.195816 0.253957 0.087141 9.50656 9.51265 8.46702 -0.906413 0.151406 -0.234116 10.88039 9.84480 9.29608 -0.184977 -0.637169 -0.341528 14.42526 10.89770 4.55476 -1.386678 -1.625355 0.014768 11.46203 11.83102 4.67978 3.787899 8.139289 -0.098902 19.34180 12.85734 8.22606 1.528013 0.917321 -0.148114 20.87790 12.75160 7.04990 0.880047 0.315975 -0.042559 18.16724 12.40603 4.59831 -2.947926 -1.920679 2.922840 17.43347 12.09093 9.81428 0.653916 -0.209659 -2.418008 18.41002 10.15123 8.31451 -1.542464 2.263403 0.949468 16.48203 12.31093 7.63434 2.138891 -1.277934 2.566398 17.72781 16.57128 6.74058 0.218230 -0.120115 0.109664 17.82526 15.69462 8.30736 0.150329 -0.014033 -0.226620 16.80241 15.10892 6.99157 0.227025 -0.260958 -0.060799 19.29994 15.03221 4.22731 0.029331 0.253642 -0.222327 20.65619 16.12029 7.41419 0.067420 1.362007 1.474041 19.31491 8.40467 4.98046 -0.081918 -0.102665 0.876330 20.21479 8.10498 7.30783 0.016076 -0.479708 0.021259 15.78249 5.85563 5.91735 0.190704 -0.086654 0.150590 16.78097 7.32252 4.23241 0.176258 -0.351395 0.492850 15.69428 8.28579 8.60003 -0.118640 0.110852 -0.467072 16.39426 5.88201 8.50257 -0.062428 0.583702 -0.304089 18.03703 8.66870 9.83726 0.199537 1.778699 1.056082 18.70132 7.17799 9.83969 5.556700 -4.865593 2.800303 18.71675 5.39760 4.09216 0.094070 0.019760 -0.148915 18.23763 4.32120 5.31146 -0.586260 1.483560 -1.275846 ----------------------------------------------------------------------------------- total drift: -0.009635 -0.057114 -0.000490 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -357.4526901872 eV energy without entropy= -357.5086526468 energy(sigma->0) = -357.47134434 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.511 0.013 2.198 2 0.673 1.511 0.017 2.201 3 0.671 1.500 0.017 2.188 4 0.690 1.543 0.015 2.248 5 0.690 1.183 0.005 1.878 6 0.669 1.483 0.017 2.168 7 0.670 0.966 0.331 1.967 8 0.675 0.983 0.339 1.997 9 0.686 0.976 0.337 2.000 10 0.674 0.779 0.102 1.555 11 0.682 0.975 0.231 1.888 12 0.677 0.836 0.272 1.785 13 0.666 0.928 0.304 1.899 14 0.671 0.947 0.271 1.889 15 0.682 1.006 0.263 1.951 16 0.678 0.912 0.187 1.777 17 1.244 2.930 0.010 4.183 18 1.245 2.961 0.005 4.211 19 1.243 2.938 0.010 4.191 20 1.242 2.953 0.010 4.205 21 1.281 2.718 0.005 4.004 22 1.247 2.956 0.005 4.207 23 1.245 2.944 0.010 4.200 24 1.247 2.961 0.012 4.219 25 0.984 2.153 0.007 3.144 26 0.970 2.219 0.015 3.204 27 1.121 1.838 0.019 2.978 28 0.977 2.205 0.006 3.189 29 0.963 2.291 0.017 3.271 30 0.978 2.190 0.014 3.182 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.144 0.005 0.000 0.150 34 0.164 0.002 0.000 0.166 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.160 0.002 0.000 0.163 38 0.160 0.002 0.000 0.162 39 0.161 0.002 0.000 0.163 40 0.146 0.005 0.000 0.151 41 0.151 0.005 0.000 0.157 42 0.201 0.010 0.000 0.211 43 0.150 0.001 0.000 0.150 44 0.120 0.000 0.000 0.120 45 0.135 0.001 0.000 0.135 46 0.151 0.001 0.000 0.152 47 0.148 0.001 0.000 0.149 48 0.166 0.004 0.000 0.170 49 0.155 0.004 0.000 0.159 50 0.105 0.000 0.000 0.105 51 0.159 0.005 0.000 0.164 52 0.142 0.003 0.000 0.145 53 0.162 0.002 0.000 0.165 54 0.117 0.002 0.000 0.120 55 0.138 0.002 0.000 0.140 56 0.098 0.001 0.000 0.099 57 0.106 0.000 0.000 0.106 58 0.160 0.002 0.000 0.162 59 0.160 0.002 0.000 0.162 60 0.160 0.002 0.000 0.162 61 0.156 0.006 0.000 0.162 62 0.166 0.007 0.001 0.174 63 0.145 0.001 0.000 0.146 64 0.153 0.001 0.000 0.154 65 0.151 0.001 0.000 0.152 66 0.147 0.001 0.000 0.148 67 0.149 0.001 0.000 0.150 68 0.147 0.001 0.000 0.147 69 0.172 0.005 0.000 0.177 70 0.201 0.007 0.000 0.208 71 0.161 0.004 0.000 0.165 72 0.147 0.003 0.000 0.150 -------------------------------------------------- tot 33.17 54.41 2.87 90.45 total amount of memory used by VASP MPI-rank0 563007. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 721.810 User time (sec): 654.955 System time (sec): 66.855 Elapsed time (sec): 723.014 Maximum memory used (kb): 1293088. Average memory used (kb): N/A Minor page faults: 367225 Major page faults: 0 Voluntary context switches: 12440