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 03:28:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 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 0.364 0.561 0.413- 31 1.10 32 1.10 8 1.86 7 1.87 2 0.359 0.449 0.558- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.456 0.491 0.394- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.627 0.632 0.350- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.595 0.537 0.502- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.640 0.737 0.504- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.340 0.535 0.524- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.425 0.572 0.409- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.235 0.537 0.558- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.193 0.451 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.216 0.392 0.517- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.584 0.569 0.388- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.622 0.720 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.578 0.444 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.547 0.310 0.314- 66 1.49 65 1.49 30 1.72 28 1.77 16 0.645 0.341 0.316- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.354 0.591 0.599- 33 0.98 7 1.66 18 0.286 0.533 0.516- 9 1.64 7 1.65 19 0.438 0.607 0.508- 40 0.97 8 1.69 20 0.438 0.623 0.326- 41 0.98 8 1.66 21 0.535 0.607 0.382- 54 0.99 12 1.67 22 0.584 0.505 0.320- 12 1.64 14 1.64 23 0.567 0.735 0.375- 61 0.97 13 1.68 24 0.649 0.770 0.317- 62 0.97 13 1.66 25 0.216 0.459 0.592- 9 1.75 10 1.75 11 1.76 26 0.210 0.413 0.406- 48 1.02 49 1.02 11 1.72 27 0.143 0.490 0.720- 50 1.02 51 1.02 10 1.73 28 0.591 0.366 0.291- 14 1.73 16 1.75 15 1.77 29 0.686 0.387 0.265- 69 1.02 70 1.02 16 1.72 30 0.523 0.267 0.227- 72 1.02 71 1.02 15 1.72 31 0.354 0.525 0.360- 1 1.10 32 0.348 0.610 0.396- 1 1.10 33 0.384 0.610 0.590- 17 0.98 34 0.351 0.411 0.509- 2 1.10 35 0.344 0.436 0.622- 2 1.10 36 0.396 0.448 0.568- 2 1.10 37 0.492 0.500 0.391- 3 1.10 38 0.447 0.467 0.331- 3 1.10 39 0.450 0.455 0.448- 3 1.10 40 0.469 0.620 0.514- 19 0.97 41 0.470 0.623 0.313- 20 0.98 42 0.234 0.582 0.638- 9 1.49 43 0.206 0.566 0.486- 9 1.49 44 0.186 0.378 0.714- 10 1.49 45 0.225 0.480 0.765- 10 1.49 46 0.259 0.355 0.523- 11 1.49 47 0.178 0.347 0.544- 11 1.49 48 0.237 0.428 0.370- 26 1.02 49 0.182 0.436 0.384- 26 1.02 50 0.142 0.540 0.735- 27 1.02 51 0.115 0.476 0.686- 27 1.02 52 0.661 0.613 0.369- 4 1.10 53 0.626 0.632 0.276- 4 1.11 54 0.538 0.656 0.378- 21 0.99 55 0.627 0.510 0.506- 5 1.10 56 0.569 0.502 0.523- 5 1.10 57 0.596 0.578 0.552- 5 1.10 58 0.634 0.790 0.522- 6 1.10 59 0.675 0.726 0.513- 6 1.10 60 0.620 0.706 0.552- 6 1.10 61 0.556 0.781 0.372- 23 0.97 62 0.667 0.805 0.342- 24 0.97 63 0.531 0.442 0.219- 14 1.49 64 0.607 0.460 0.170- 14 1.49 65 0.567 0.259 0.375- 15 1.49 66 0.510 0.348 0.357- 15 1.49 67 0.655 0.347 0.413- 16 1.49 68 0.649 0.269 0.288- 16 1.49 69 0.700 0.428 0.295- 29 1.02 70 0.689 0.390 0.197- 29 1.02 71 0.501 0.290 0.186- 30 1.02 72 0.541 0.231 0.193- 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) 0.363671360 0.561105330 0.412993010 0.359456660 0.449341440 0.558225830 0.456031270 0.490881230 0.393923700 0.627377930 0.631510190 0.350085500 0.594880920 0.537086730 0.502473500 0.639511310 0.737002950 0.503866540 0.340494020 0.534524360 0.523500670 0.425322410 0.571513150 0.408732040 0.235174280 0.537465540 0.557687920 0.193113410 0.451045410 0.699366110 0.216040910 0.391660370 0.516846780 0.584258590 0.569284150 0.387614480 0.621538510 0.719987530 0.386598860 0.578134610 0.444142370 0.247618170 0.547091580 0.309669880 0.314050530 0.645291070 0.340770030 0.315787120 0.353702590 0.591364190 0.599428740 0.285617180 0.532766490 0.516320370 0.438326270 0.606596130 0.507657560 0.437970750 0.623260520 0.325751480 0.534722740 0.607201260 0.382302420 0.584368330 0.504878810 0.320302230 0.566650460 0.734865330 0.375312730 0.649004380 0.769542190 0.316606930 0.215516660 0.459369410 0.591881840 0.209960180 0.412684820 0.406317350 0.142652420 0.490015380 0.719701970 0.590751990 0.366177270 0.290664350 0.686294750 0.387018060 0.264594510 0.523257170 0.266597720 0.227017740 0.353862440 0.525378980 0.360470250 0.348294910 0.609605840 0.395822550 0.383610800 0.609654410 0.589882600 0.350758360 0.410768330 0.508846500 0.343703970 0.435541570 0.621876350 0.395774070 0.448093300 0.568238430 0.492039810 0.500439800 0.391018130 0.446522040 0.466575690 0.330915300 0.449739680 0.455458320 0.448491890 0.469303220 0.620250070 0.513505030 0.469859470 0.623108810 0.312915330 0.233562670 0.581696850 0.637884150 0.206328500 0.565575890 0.486039850 0.186457680 0.377965460 0.713638540 0.224653020 0.480256070 0.765390390 0.259311690 0.355065510 0.522687150 0.178420900 0.347113700 0.543526560 0.236985430 0.427521010 0.370496430 0.182013670 0.436328070 0.384320740 0.141895630 0.539662080 0.734513500 0.114627070 0.476273880 0.686087010 0.660824660 0.613269720 0.368574960 0.626311950 0.632235280 0.276435010 0.538182900 0.656265800 0.377999300 0.626929470 0.510386870 0.505565680 0.568665450 0.501687970 0.522587600 0.595736450 0.577610010 0.552051850 0.634209470 0.789765710 0.522031470 0.675086010 0.725564350 0.513287880 0.620479260 0.706415500 0.551513780 0.555919690 0.780549120 0.372166400 0.666999110 0.805118680 0.341689100 0.530539200 0.442097090 0.218730650 0.607382400 0.460192280 0.170120550 0.567047540 0.258957890 0.375225350 0.510278980 0.347638580 0.357263840 0.654589810 0.346836110 0.413317340 0.649172050 0.269366320 0.287652490 0.699732640 0.427683090 0.294921660 0.689314430 0.389858200 0.197235740 0.500947200 0.289686680 0.186234130 0.540663930 0.231089120 0.193149180 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) 0.36367136 0.56110533 0.41299301 0.35945666 0.44934144 0.55822583 0.45603127 0.49088123 0.39392370 0.62737793 0.63151019 0.35008550 0.59488092 0.53708673 0.50247350 0.63951131 0.73700295 0.50386654 0.34049402 0.53452436 0.52350067 0.42532241 0.57151315 0.40873204 0.23517428 0.53746554 0.55768792 0.19311341 0.45104541 0.69936611 0.21604091 0.39166037 0.51684678 0.58425859 0.56928415 0.38761448 0.62153851 0.71998753 0.38659886 0.57813461 0.44414237 0.24761817 0.54709158 0.30966988 0.31405053 0.64529107 0.34077003 0.31578712 0.35370259 0.59136419 0.59942874 0.28561718 0.53276649 0.51632037 0.43832627 0.60659613 0.50765756 0.43797075 0.62326052 0.32575148 0.53472274 0.60720126 0.38230242 0.58436833 0.50487881 0.32030223 0.56665046 0.73486533 0.37531273 0.64900438 0.76954219 0.31660693 0.21551666 0.45936941 0.59188184 0.20996018 0.41268482 0.40631735 0.14265242 0.49001538 0.71970197 0.59075199 0.36617727 0.29066435 0.68629475 0.38701806 0.26459451 0.52325717 0.26659772 0.22701774 0.35386244 0.52537898 0.36047025 0.34829491 0.60960584 0.39582255 0.38361080 0.60965441 0.58988260 0.35075836 0.41076833 0.50884650 0.34370397 0.43554157 0.62187635 0.39577407 0.44809330 0.56823843 0.49203981 0.50043980 0.39101813 0.44652204 0.46657569 0.33091530 0.44973968 0.45545832 0.44849189 0.46930322 0.62025007 0.51350503 0.46985947 0.62310881 0.31291533 0.23356267 0.58169685 0.63788415 0.20632850 0.56557589 0.48603985 0.18645768 0.37796546 0.71363854 0.22465302 0.48025607 0.76539039 0.25931169 0.35506551 0.52268715 0.17842090 0.34711370 0.54352656 0.23698543 0.42752101 0.37049643 0.18201367 0.43632807 0.38432074 0.14189563 0.53966208 0.73451350 0.11462707 0.47627388 0.68608701 0.66082466 0.61326972 0.36857496 0.62631195 0.63223528 0.27643501 0.53818290 0.65626580 0.37799930 0.62692947 0.51038687 0.50556568 0.56866545 0.50168797 0.52258760 0.59573645 0.57761001 0.55205185 0.63420947 0.78976571 0.52203147 0.67508601 0.72556435 0.51328788 0.62047926 0.70641550 0.55151378 0.55591969 0.78054912 0.37216640 0.66699911 0.80511868 0.34168910 0.53053920 0.44209709 0.21873065 0.60738240 0.46019228 0.17012055 0.56704754 0.25895789 0.37522535 0.51027898 0.34763858 0.35726384 0.65458981 0.34683611 0.41331734 0.64917205 0.26936632 0.28765249 0.69973264 0.42768309 0.29492166 0.68931443 0.38985820 0.19723574 0.50094720 0.28968668 0.18623413 0.54066393 0.23108912 0.19314918 position of ions in cartesian coordinates (Angst): 10.91014080 11.22210660 6.19489515 10.78369980 8.98682880 8.37338745 13.68093810 9.81762460 5.90885550 18.82133790 12.63020380 5.25128250 17.84642760 10.74173460 7.53710250 19.18533930 14.74005900 7.55799810 10.21482060 10.69048720 7.85251005 12.75967230 11.43026300 6.13098060 7.05522840 10.74931080 8.36531880 5.79340230 9.02090820 10.49049165 6.48122730 7.83320740 7.75270170 17.52775770 11.38568300 5.81421720 18.64615530 14.39975060 5.79898290 17.34403830 8.88284740 3.71427255 16.41274740 6.19339760 4.71075795 19.35873210 6.81540060 4.73680680 10.61107770 11.82728380 8.99143110 8.56851540 10.65532980 7.74480555 13.14978810 12.13192260 7.61486340 13.13912250 12.46521040 4.88627220 16.04168220 12.14402520 5.73453630 17.53104990 10.09757620 4.80453345 16.99951380 14.69730660 5.62969095 19.47013140 15.39084380 4.74910395 6.46549980 9.18738820 8.87822760 6.29880540 8.25369640 6.09476025 4.27957260 9.80030760 10.79552955 17.72255970 7.32354540 4.35996525 20.58884250 7.74036120 3.96891765 15.69771510 5.33195440 3.40526610 10.61587320 10.50757960 5.40705375 10.44884730 12.19211680 5.93733825 11.50832400 12.19308820 8.84823900 10.52275080 8.21536660 7.63269750 10.31111910 8.71083140 9.32814525 11.87322210 8.96186600 8.52357645 14.76119430 10.00879600 5.86527195 13.39566120 9.33151380 4.96372950 13.49219040 9.10916640 6.72737835 14.07909660 12.40500140 7.70257545 14.09578410 12.46217620 4.69372995 7.00688010 11.63393700 9.56826225 6.18985500 11.31151780 7.29059775 5.59373040 7.55930920 10.70457810 6.73959060 9.60512140 11.48085585 7.77935070 7.10131020 7.84030725 5.35262700 6.94227400 8.15289840 7.10956290 8.55042020 5.55744645 5.46041010 8.72656140 5.76481110 4.25686890 10.79324160 11.01770250 3.43881210 9.52547760 10.29130515 19.82473980 12.26539440 5.52862440 18.78935850 12.64470560 4.14652515 16.14548700 13.12531600 5.66998950 18.80788410 10.20773740 7.58348520 17.05996350 10.03375940 7.83881400 17.87209350 11.55220020 8.28077775 19.02628410 15.79531420 7.83047205 20.25258030 14.51128700 7.69931820 18.61437780 14.12831000 8.27270670 16.67759070 15.61098240 5.58249600 20.00997330 16.10237360 5.12533650 15.91617600 8.84194180 3.28095975 18.22147200 9.20384560 2.55180825 17.01142620 5.17915780 5.62838025 15.30836940 6.95277160 5.35895760 19.63769430 6.93672220 6.19976010 19.47516150 5.38732640 4.31478735 20.99197920 8.55366180 4.42382490 20.67943290 7.79716400 2.95853610 15.02841600 5.79373360 2.79351195 16.21991790 4.62178240 2.89723770 -------------------------------------------------------------------------------------------------------- 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 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2382 Maximum index for augmentation-charges 4252 (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 : 322 total energy-change (2. order) : 0.1511168E+04 (-0.4353347E+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 = 15958.90879746 -Hartree energ DENC = -21476.32963406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03729694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04668474 eigenvalues EBANDS = -1041.34533915 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1511.16775811 eV energy without entropy = 1511.12107337 energy(sigma->0) = 1511.15219653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256804E+04 (-0.1180051E+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 = 15958.90879746 -Hartree energ DENC = -21476.32963406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03729694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05086154 eigenvalues EBANDS = -2298.15347381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 254.36380025 eV energy without entropy = 254.31293871 energy(sigma->0) = 254.34684640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6085919E+03 (-0.6049228E+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 = 15958.90879746 -Hartree energ DENC = -21476.32963406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03729694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02616525 eigenvalues EBANDS = -2906.72069252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -354.22811475 eV energy without entropy = -354.25428000 energy(sigma->0) = -354.23683650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7887365E+02 (-0.7853100E+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 = 15958.90879746 -Hartree energ DENC = -21476.32963406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03729694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03377134 eigenvalues EBANDS = -2985.60194838 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.10176452 eV energy without entropy = -433.13553586 energy(sigma->0) = -433.11302163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1860138E+01 (-0.1856795E+01) number of electron 183.9999998 magnetization augmentation part 8.2844190 magnetization Broyden mixing: rms(total) = 0.42588E+01 rms(broyden)= 0.42563E+01 rms(prec ) = 0.44182E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -21476.32963406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.03729694 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03412079 eigenvalues EBANDS = -2987.46243587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.96190256 eV energy without entropy = -434.99602335 energy(sigma->0) = -434.97327615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4579211E+02 (-0.1484139E+02) number of electron 184.0000001 magnetization augmentation part 6.4056539 magnetization Broyden mixing: rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 1.1532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -21901.51732816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.30413629 PAW double counting = 10127.98975116 -9982.49174500 entropy T*S EENTRO = 0.04311235 eigenvalues EBANDS = -2536.64821935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.16978965 eV energy without entropy = -389.21290200 energy(sigma->0) = -389.18416044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3456534E+01 (-0.1261850E+01) number of electron 184.0000001 magnetization augmentation part 6.1069278 magnetization Broyden mixing: rms(total) = 0.10369E+01 rms(broyden)= 0.10366E+01 rms(prec ) = 0.10618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 1.2903 1.2903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22042.17150610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52446782 PAW double counting = 15057.39246567 -14912.63331406 entropy T*S EENTRO = 0.04893743 eigenvalues EBANDS = -2400.02480935 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.71325553 eV energy without entropy = -385.76219295 energy(sigma->0) = -385.72956800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1407503E+01 (-0.2501701E+00) number of electron 184.0000002 magnetization augmentation part 6.2070492 magnetization Broyden mixing: rms(total) = 0.42378E+00 rms(broyden)= 0.42374E+00 rms(prec ) = 0.44241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 2.2945 1.0780 1.0780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22112.74252177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.44754700 PAW double counting = 17257.26703309 -17112.72160821 entropy T*S EENTRO = 0.02254265 eigenvalues EBANDS = -2331.72924798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.30575216 eV energy without entropy = -384.32829481 energy(sigma->0) = -384.31326638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5739362E+00 (-0.6544628E-01) number of electron 184.0000001 magnetization augmentation part 6.1756170 magnetization Broyden mixing: rms(total) = 0.91013E-01 rms(broyden)= 0.90939E-01 rms(prec ) = 0.11074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.2912 1.0252 1.0252 1.2337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22196.50799026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.72563230 PAW double counting = 18962.79001137 -18818.56390630 entropy T*S EENTRO = 0.03257823 eigenvalues EBANDS = -2251.35864434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.73181595 eV energy without entropy = -383.76439418 energy(sigma->0) = -383.74267536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5111419E-01 (-0.1001940E-01) number of electron 184.0000001 magnetization augmentation part 6.1631463 magnetization Broyden mixing: rms(total) = 0.67730E-01 rms(broyden)= 0.67703E-01 rms(prec ) = 0.84253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 2.1529 1.7058 1.0910 1.0910 0.8407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22217.35383080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24068147 PAW double counting = 19011.98544153 -18867.70938193 entropy T*S EENTRO = 0.03775367 eigenvalues EBANDS = -2231.03186876 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68070175 eV energy without entropy = -383.71845542 energy(sigma->0) = -383.69328631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3238627E-01 (-0.1507569E-02) number of electron 184.0000001 magnetization augmentation part 6.1648006 magnetization Broyden mixing: rms(total) = 0.36822E-01 rms(broyden)= 0.36817E-01 rms(prec ) = 0.53531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 2.4160 2.4160 1.1077 1.1077 1.1340 0.8578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22234.97859026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.50527848 PAW double counting = 18987.27446376 -18842.91773494 entropy T*S EENTRO = 0.03986718 eigenvalues EBANDS = -2213.72210276 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64831548 eV energy without entropy = -383.68818266 energy(sigma->0) = -383.66160454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1897609E-01 (-0.4901621E-02) number of electron 184.0000001 magnetization augmentation part 6.1626561 magnetization Broyden mixing: rms(total) = 0.58617E-01 rms(broyden)= 0.58486E-01 rms(prec ) = 0.69155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3007 2.4044 2.4044 1.1127 1.1127 1.1411 0.8434 0.0865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22260.91010569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.97849376 PAW double counting = 18991.84573644 -18847.43589186 entropy T*S EENTRO = 0.04110779 eigenvalues EBANDS = -2188.29918290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62933939 eV energy without entropy = -383.67044718 energy(sigma->0) = -383.64304199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2646272E-02 (-0.1611329E-02) number of electron 184.0000001 magnetization augmentation part 6.1613925 magnetization Broyden mixing: rms(total) = 0.33398E-01 rms(broyden)= 0.33366E-01 rms(prec ) = 0.43061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2391 2.5169 2.5169 1.1020 1.1020 1.0794 0.9161 0.3396 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22261.32855155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98218198 PAW double counting = 18991.14550435 -18846.73609908 entropy T*S EENTRO = 0.04089490 eigenvalues EBANDS = -2187.88112679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62669312 eV energy without entropy = -383.66758802 energy(sigma->0) = -383.64032475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2526346E-02 (-0.7209942E-03) number of electron 184.0000001 magnetization augmentation part 6.1604559 magnetization Broyden mixing: rms(total) = 0.32571E-01 rms(broyden)= 0.32540E-01 rms(prec ) = 0.40870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 2.6083 2.6083 1.1296 1.1296 1.1124 0.7771 0.7771 0.6777 0.2259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22268.40567074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06346713 PAW double counting = 18976.69620510 -18832.27170076 entropy T*S EENTRO = 0.04070660 eigenvalues EBANDS = -2180.90272985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.62921947 eV energy without entropy = -383.66992607 energy(sigma->0) = -383.64278833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5375865E-02 (-0.1135557E-02) number of electron 184.0000001 magnetization augmentation part 6.1598380 magnetization Broyden mixing: rms(total) = 0.24801E-01 rms(broyden)= 0.24603E-01 rms(prec ) = 0.30620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 3.0175 2.6110 1.2812 1.2812 1.0811 1.0811 0.8718 0.5382 0.4276 0.2294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22276.62360947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14943306 PAW double counting = 18963.77371179 -18819.33746744 entropy T*S EENTRO = 0.04351311 eigenvalues EBANDS = -2172.79067944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.63459533 eV energy without entropy = -383.67810844 energy(sigma->0) = -383.64909970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5829673E-02 (-0.6237134E-03) number of electron 184.0000001 magnetization augmentation part 6.1582980 magnetization Broyden mixing: rms(total) = 0.19266E-01 rms(broyden)= 0.19244E-01 rms(prec ) = 0.23699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 3.4486 2.5082 1.4545 1.4545 1.0978 1.0978 0.9532 0.8277 0.8277 0.3659 0.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22284.14693462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23038797 PAW double counting = 18953.11014064 -18808.66856980 entropy T*S EENTRO = 0.04379911 eigenvalues EBANDS = -2165.35975137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.64042500 eV energy without entropy = -383.68422412 energy(sigma->0) = -383.65502471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.1104278E-01 (-0.5585130E-03) number of electron 184.0000002 magnetization augmentation part 6.1572759 magnetization Broyden mixing: rms(total) = 0.18499E-01 rms(broyden)= 0.18488E-01 rms(prec ) = 0.21706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 3.9857 2.4806 1.6419 1.6419 1.1050 1.1050 1.0162 1.0162 0.7445 0.7445 0.3681 0.2304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22292.07886881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29521243 PAW double counting = 18945.70524771 -18801.26435384 entropy T*S EENTRO = 0.04593634 eigenvalues EBANDS = -2157.50514466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65146778 eV energy without entropy = -383.69740412 energy(sigma->0) = -383.66677989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.7926571E-02 (-0.3333162E-03) number of electron 184.0000002 magnetization augmentation part 6.1572078 magnetization Broyden mixing: rms(total) = 0.13283E-01 rms(broyden)= 0.13275E-01 rms(prec ) = 0.15480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 4.5826 2.3933 1.9979 1.3360 1.3360 1.0775 1.0775 1.1892 0.9909 0.7419 0.7419 0.3653 0.2305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22297.35415612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32611202 PAW double counting = 18940.09796005 -18795.65635013 entropy T*S EENTRO = 0.04764074 eigenvalues EBANDS = -2152.27110397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.65939435 eV energy without entropy = -383.70703509 energy(sigma->0) = -383.67527460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5533157E-02 (-0.8314731E-04) number of electron 184.0000001 magnetization augmentation part 6.1573750 magnetization Broyden mixing: rms(total) = 0.87690E-02 rms(broyden)= 0.87595E-02 rms(prec ) = 0.10452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 5.1542 2.4463 2.4463 1.3910 1.3910 0.9824 0.9824 1.0919 1.0919 0.9856 0.7217 0.7217 0.3654 0.2305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22300.21302919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33694734 PAW double counting = 18941.59852962 -18797.15525926 entropy T*S EENTRO = 0.04957146 eigenvalues EBANDS = -2149.43219055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66492751 eV energy without entropy = -383.71449897 energy(sigma->0) = -383.68145133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.4672275E-02 (-0.7411264E-04) number of electron 184.0000001 magnetization augmentation part 6.1574184 magnetization Broyden mixing: rms(total) = 0.65121E-02 rms(broyden)= 0.64945E-02 rms(prec ) = 0.79511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 5.1514 2.4543 2.4543 1.4111 1.4111 1.0970 1.0970 0.9841 0.9841 0.9779 0.7240 0.7240 0.3653 0.2305 0.2953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22302.05355148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33929528 PAW double counting = 18942.30298599 -18797.86038156 entropy T*S EENTRO = 0.05180395 eigenvalues EBANDS = -2147.60025502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66959978 eV energy without entropy = -383.72140374 energy(sigma->0) = -383.68686777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.2465660E-03 (-0.2508915E-04) number of electron 184.0000001 magnetization augmentation part 6.1572061 magnetization Broyden mixing: rms(total) = 0.70363E-02 rms(broyden)= 0.70351E-02 rms(prec ) = 0.83314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 5.1533 2.4445 2.4445 1.3810 1.3810 1.0177 1.0177 1.1011 1.1011 0.9894 0.7193 0.7193 0.5736 0.3654 0.2305 0.2427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22301.97825188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33973612 PAW double counting = 18942.18043560 -18797.73794811 entropy T*S EENTRO = 0.05136118 eigenvalues EBANDS = -2147.67518919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66935322 eV energy without entropy = -383.72071440 energy(sigma->0) = -383.68647361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) : 0.5468165E-04 (-0.1337497E-05) number of electron 184.0000001 magnetization augmentation part 6.1572317 magnetization Broyden mixing: rms(total) = 0.67489E-02 rms(broyden)= 0.67487E-02 rms(prec ) = 0.80325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3787 5.3066 1.6412 2.4472 2.4472 1.4066 1.4066 1.0959 1.0959 1.1003 1.1003 1.0096 0.7052 0.7052 0.6875 0.6875 0.3653 0.2305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22301.96988983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33962508 PAW double counting = 18942.00453513 -18797.56173617 entropy T*S EENTRO = 0.05112608 eigenvalues EBANDS = -2147.68346189 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66929854 eV energy without entropy = -383.72042462 energy(sigma->0) = -383.68634056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.3836716E-03 (-0.6831603E-04) number of electron 184.0000001 magnetization augmentation part 6.1575101 magnetization Broyden mixing: rms(total) = 0.54233E-02 rms(broyden)= 0.54167E-02 rms(prec ) = 0.65752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 5.7357 2.3994 2.5549 2.5549 1.4668 1.4668 1.1248 1.1248 1.1021 1.1021 1.0181 0.8045 0.8045 0.7314 0.7314 0.2305 0.3652 0.5465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22301.92219433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33688818 PAW double counting = 18941.50129740 -18797.05505523 entropy T*S EENTRO = 0.04872954 eigenvalues EBANDS = -2147.72985082 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66968221 eV energy without entropy = -383.71841175 energy(sigma->0) = -383.68592539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.2064156E-02 (-0.8915246E-04) number of electron 184.0000001 magnetization augmentation part 6.1576666 magnetization Broyden mixing: rms(total) = 0.82850E-02 rms(broyden)= 0.82800E-02 rms(prec ) = 0.89951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4299 5.7507 2.9072 2.5584 2.5584 1.3517 1.3517 1.2140 1.2140 1.0881 1.0881 1.0511 0.9157 0.9157 0.7248 0.7248 0.2305 0.3653 0.5786 0.5786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22302.18296356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33286180 PAW double counting = 18941.37718554 -18796.92920141 entropy T*S EENTRO = 0.04638797 eigenvalues EBANDS = -2147.46651977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67174636 eV energy without entropy = -383.71813433 energy(sigma->0) = -383.68720902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.6136720E-03 (-0.2642577E-04) number of electron 184.0000001 magnetization augmentation part 6.1576632 magnetization Broyden mixing: rms(total) = 0.89669E-02 rms(broyden)= 0.89646E-02 rms(prec ) = 0.96023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4600 5.7512 3.6707 2.5506 2.5506 1.4176 1.4176 1.3527 1.3527 1.0981 1.0981 1.0331 0.9544 0.9544 0.7285 0.7285 0.6764 0.6764 0.5918 0.3653 0.2305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22301.91840223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32956413 PAW double counting = 18941.00197769 -18796.55384557 entropy T*S EENTRO = 0.04472938 eigenvalues EBANDS = -2147.72688650 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67236004 eV energy without entropy = -383.71708942 energy(sigma->0) = -383.68726983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.7110333E-03 (-0.4975816E-04) number of electron 184.0000001 magnetization augmentation part 6.1577557 magnetization Broyden mixing: rms(total) = 0.10889E-01 rms(broyden)= 0.10888E-01 rms(prec ) = 0.11503E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3906 5.7539 3.6139 2.5497 2.5497 1.4140 1.4140 1.3495 1.3495 1.0993 1.0993 1.0309 0.9527 0.9527 0.7285 0.7285 0.6815 0.6815 0.5915 0.3653 0.2305 0.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22301.57430900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32681160 PAW double counting = 18940.89377322 -18796.44430840 entropy T*S EENTRO = 0.04273446 eigenvalues EBANDS = -2148.06827601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67307107 eV energy without entropy = -383.71580553 energy(sigma->0) = -383.68731589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.8547384E-05 (-0.2604482E-04) number of electron 184.0000001 magnetization augmentation part 6.1578685 magnetization Broyden mixing: rms(total) = 0.12352E-01 rms(broyden)= 0.12352E-01 rms(prec ) = 0.12948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 5.7667 3.4866 2.5635 2.5635 1.4113 1.4113 1.3331 1.3331 1.0875 1.0875 1.0601 0.9706 0.9706 0.7233 0.7233 0.6469 0.6469 0.6142 0.3653 0.2305 0.4196 0.2574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22301.63592929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32727931 PAW double counting = 18940.97723030 -18796.52790824 entropy T*S EENTRO = 0.04299459 eigenvalues EBANDS = -2148.00723225 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67306252 eV energy without entropy = -383.71605711 energy(sigma->0) = -383.68739405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) : 0.7329165E-04 (-0.1044331E-05) number of electron 184.0000001 magnetization augmentation part 6.1578346 magnetization Broyden mixing: rms(total) = 0.12014E-01 rms(broyden)= 0.12014E-01 rms(prec ) = 0.12613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3022 5.7681 3.4611 2.5635 2.5635 1.4074 1.4074 1.3310 1.3310 1.0867 1.0867 1.0606 0.9735 0.9735 0.5531 0.7233 0.7233 0.6451 0.6451 0.6098 0.3653 0.2305 0.2201 0.2201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22301.66095455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32760823 PAW double counting = 18941.11184591 -18796.66275690 entropy T*S EENTRO = 0.04312520 eigenvalues EBANDS = -2147.98236017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67298923 eV energy without entropy = -383.71611443 energy(sigma->0) = -383.68736430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.1283461E-03 (-0.5926079E-06) number of electron 184.0000001 magnetization augmentation part 6.1578077 magnetization Broyden mixing: rms(total) = 0.12386E-01 rms(broyden)= 0.12386E-01 rms(prec ) = 0.12976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 5.8616 5.1625 2.6648 2.4709 1.6172 1.6172 1.4841 1.4841 1.4073 1.4073 1.0983 1.0505 1.0505 0.9934 0.9934 0.7139 0.7139 0.6997 0.6997 0.6465 0.6465 0.2305 0.3653 0.4478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22301.62724601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32729790 PAW double counting = 18940.81877816 -18796.36942398 entropy T*S EENTRO = 0.04291219 eigenvalues EBANDS = -2148.01593889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67311758 eV energy without entropy = -383.71602976 energy(sigma->0) = -383.68742164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.1423669E-02 (-0.3009853E-03) number of electron 184.0000001 magnetization augmentation part 6.1583655 magnetization Broyden mixing: rms(total) = 0.23688E-01 rms(broyden)= 0.23686E-01 rms(prec ) = 0.24532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 6.2013 3.0163 3.0163 2.7462 2.4788 1.1881 1.1881 1.3892 1.3892 1.1726 1.1726 1.0688 1.0546 1.0546 0.9782 0.9782 0.7336 0.7336 0.7293 0.7293 0.6903 0.6903 0.2305 0.3653 0.4194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22301.04940760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31995856 PAW double counting = 18934.30272648 -18789.84767862 entropy T*S EENTRO = 0.04040168 eigenvalues EBANDS = -2148.59104480 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67454124 eV energy without entropy = -383.71494292 energy(sigma->0) = -383.68800847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.4523616E-04 (-0.4747234E-03) number of electron 184.0000001 magnetization augmentation part 6.1578274 magnetization Broyden mixing: rms(total) = 0.11878E-01 rms(broyden)= 0.11870E-01 rms(prec ) = 0.12544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 6.2753 3.5572 3.5572 2.7688 2.4623 1.2696 1.2696 1.2883 1.2883 1.3752 1.3752 1.1039 1.0203 1.0203 0.9954 0.9954 0.7257 0.7257 0.7502 0.7502 0.7065 0.7065 0.2305 0.3653 0.4353 0.2595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22302.49405655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32739728 PAW double counting = 18945.80387173 -18801.35553280 entropy T*S EENTRO = 0.04563688 eigenvalues EBANDS = -2147.15231560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67449601 eV energy without entropy = -383.72013289 energy(sigma->0) = -383.68970830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.2104344E-03 (-0.6242431E-03) number of electron 184.0000001 magnetization augmentation part 6.1574246 magnetization Broyden mixing: rms(total) = 0.72407E-02 rms(broyden)= 0.72165E-02 rms(prec ) = 0.80920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 6.5642 4.6683 4.6683 2.8626 2.4293 1.6335 1.6335 1.2898 1.2898 1.2590 1.1326 1.1326 1.1268 1.1268 0.9290 0.9290 0.7199 0.7199 0.7656 0.7656 0.7319 0.7319 0.2305 0.3653 0.4919 0.4301 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22303.08150520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33048327 PAW double counting = 18950.09341865 -18805.64869408 entropy T*S EENTRO = 0.05059997 eigenvalues EBANDS = -2146.56951211 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67470644 eV energy without entropy = -383.72530641 energy(sigma->0) = -383.69157310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) : 0.1572056E-02 (-0.1214746E-02) number of electron 184.0000001 magnetization augmentation part 6.1571383 magnetization Broyden mixing: rms(total) = 0.20598E-01 rms(broyden)= 0.20568E-01 rms(prec ) = 0.21223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 6.5763 4.7429 4.7429 2.8852 2.4203 1.6309 1.6309 1.2870 1.2870 1.2829 1.1054 1.1054 1.1304 1.1304 0.9445 0.9445 0.7319 0.7319 0.7548 0.7548 0.7160 0.7160 0.2305 0.3653 0.4227 0.4227 0.3903 0.1094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.83914972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33830311 PAW double counting = 18965.02257869 -18820.58474193 entropy T*S EENTRO = 0.06138409 eigenvalues EBANDS = -2144.82201168 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67313439 eV energy without entropy = -383.73451847 energy(sigma->0) = -383.69359575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5159768E-03 (-0.6853703E-03) number of electron 184.0000001 magnetization augmentation part 6.1563288 magnetization Broyden mixing: rms(total) = 0.29303E-01 rms(broyden)= 0.29300E-01 rms(prec ) = 0.29980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4295 6.6577 4.6880 4.6880 2.8913 2.3740 1.6182 1.6182 1.2867 1.2867 1.3182 1.1527 1.1527 1.1179 1.1179 0.9065 0.9065 0.7217 0.7217 0.7878 0.7878 0.7147 0.7147 0.5387 0.2305 0.3653 0.4322 0.1830 0.1830 0.2932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.91822713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33874157 PAW double counting = 18965.66465846 -18821.22722566 entropy T*S EENTRO = 0.06158714 eigenvalues EBANDS = -2144.74368780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67365036 eV energy without entropy = -383.73523751 energy(sigma->0) = -383.69417941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1035849E-03 (-0.1646538E-04) number of electron 184.0000001 magnetization augmentation part 6.1564023 magnetization Broyden mixing: rms(total) = 0.27853E-01 rms(broyden)= 0.27853E-01 rms(prec ) = 0.28519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4009 6.6567 4.6718 4.6718 2.8929 2.3557 1.5919 1.5919 1.2443 1.2443 1.3116 1.1820 1.1820 1.0845 1.0845 0.9597 0.8511 0.8511 0.8365 0.7323 0.7323 0.6930 0.6930 0.3431 0.3431 0.2305 0.3653 0.4749 0.4749 0.4333 0.2480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.88366267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33676292 PAW double counting = 18963.53515067 -18819.09709202 entropy T*S EENTRO = 0.06156419 eigenvalues EBANDS = -2144.77698010 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67375395 eV energy without entropy = -383.73531814 energy(sigma->0) = -383.69427535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1874559E-03 (-0.5634558E-05) number of electron 184.0000001 magnetization augmentation part 6.1566388 magnetization Broyden mixing: rms(total) = 0.26825E-01 rms(broyden)= 0.26824E-01 rms(prec ) = 0.27481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 6.6960 4.6367 4.6367 2.9215 2.3553 1.5561 1.5561 1.1278 1.1278 1.3519 1.1761 1.1761 1.0993 1.0993 0.6251 0.6251 0.9224 0.9224 0.8249 0.8249 0.7314 0.7314 0.6989 0.6989 0.5054 0.5054 0.5440 0.2305 0.3653 0.4290 0.2662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.86880798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33477355 PAW double counting = 18963.79760136 -18819.35910489 entropy T*S EENTRO = 0.06166135 eigenvalues EBANDS = -2144.79056785 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67394140 eV energy without entropy = -383.73560275 energy(sigma->0) = -383.69449519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.8148180E-04 (-0.4128772E-05) number of electron 184.0000001 magnetization augmentation part 6.1567820 magnetization Broyden mixing: rms(total) = 0.26062E-01 rms(broyden)= 0.26062E-01 rms(prec ) = 0.26726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 6.6881 4.3802 4.3802 2.9191 2.3586 1.5410 1.5410 0.8919 0.8919 1.0774 1.0774 1.3348 1.1525 1.1525 1.1728 1.1728 0.9253 0.9253 0.7643 0.7643 0.7325 0.7325 0.7350 0.7350 0.5072 0.5072 0.2305 0.3653 0.5043 0.4357 0.4357 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.95552738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33346134 PAW double counting = 18963.58750336 -18819.14950963 entropy T*S EENTRO = 0.06200185 eigenvalues EBANDS = -2144.70245549 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67402289 eV energy without entropy = -383.73602474 energy(sigma->0) = -383.69469017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.9333351E-03 (-0.5487372E-03) number of electron 184.0000001 magnetization augmentation part 6.1576051 magnetization Broyden mixing: rms(total) = 0.17429E-01 rms(broyden)= 0.17421E-01 rms(prec ) = 0.18476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 6.7252 4.4022 4.4022 2.9295 2.3543 1.5909 1.5909 1.0274 1.0274 1.1135 1.1135 1.3996 1.1966 1.1966 1.1381 1.1381 0.8994 0.8994 0.7500 0.7500 0.7491 0.7491 0.7033 0.7033 0.5166 0.5166 0.2305 0.5088 0.5088 0.3653 0.4354 0.3745 0.2644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.38319036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32553042 PAW double counting = 18954.39295068 -18809.95101474 entropy T*S EENTRO = 0.06026241 eigenvalues EBANDS = -2145.26999770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67495622 eV energy without entropy = -383.73521864 energy(sigma->0) = -383.69504369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1210550E-03 (-0.1022374E-03) number of electron 184.0000001 magnetization augmentation part 6.1578847 magnetization Broyden mixing: rms(total) = 0.16083E-01 rms(broyden)= 0.16081E-01 rms(prec ) = 0.17299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3078 6.7262 4.4101 4.4101 2.9310 2.3556 1.5947 1.5947 1.0462 1.0462 1.1191 1.1191 1.3985 1.1961 1.1961 1.1396 1.1396 0.8963 0.8963 0.7509 0.7509 0.7487 0.7487 0.6995 0.6995 0.5132 0.5132 0.5061 0.5061 0.2305 0.3653 0.4414 0.4044 0.1060 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.60857078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32474905 PAW double counting = 18953.62787347 -18809.18581755 entropy T*S EENTRO = 0.06148776 eigenvalues EBANDS = -2145.04506017 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67483517 eV energy without entropy = -383.73632293 energy(sigma->0) = -383.69533109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.9100226E-04 (-0.7493724E-05) number of electron 184.0000001 magnetization augmentation part 6.1577795 magnetization Broyden mixing: rms(total) = 0.16137E-01 rms(broyden)= 0.16137E-01 rms(prec ) = 0.17323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2889 6.7298 4.4165 4.4165 2.9293 2.3525 1.5971 1.5971 1.0442 1.0442 1.1295 1.1295 1.4179 1.2012 1.2012 1.1274 1.1274 0.9006 0.9006 0.7667 0.7667 0.7489 0.7489 0.6805 0.6805 0.2978 0.5425 0.5425 0.5301 0.5301 0.2305 0.3653 0.4747 0.4197 0.2513 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.65515241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32482744 PAW double counting = 18953.58850233 -18809.14635636 entropy T*S EENTRO = 0.06172755 eigenvalues EBANDS = -2144.99879577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67474416 eV energy without entropy = -383.73647171 energy(sigma->0) = -383.69532001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.3085398E-04 (-0.7515716E-06) number of electron 184.0000001 magnetization augmentation part 6.1577583 magnetization Broyden mixing: rms(total) = 0.16116E-01 rms(broyden)= 0.16115E-01 rms(prec ) = 0.17279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2929 6.7304 4.4675 4.4675 2.9366 2.3509 1.6015 1.6015 1.0819 1.0819 1.1151 1.1151 1.4074 1.1956 1.1956 1.1281 1.1281 0.6800 0.6800 0.9125 0.9125 0.7648 0.7648 0.7494 0.7494 0.6863 0.6863 0.5836 0.5836 0.5496 0.5496 0.2305 0.3653 0.4988 0.4200 0.2614 0.3124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.69018535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32493124 PAW double counting = 18953.66236642 -18809.22020741 entropy T*S EENTRO = 0.06181825 eigenvalues EBANDS = -2144.96393951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67471331 eV energy without entropy = -383.73653156 energy(sigma->0) = -383.69531939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) : 0.4987025E-04 (-0.6963700E-06) number of electron 184.0000001 magnetization augmentation part 6.1577203 magnetization Broyden mixing: rms(total) = 0.16240E-01 rms(broyden)= 0.16240E-01 rms(prec ) = 0.17384E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 6.7395 4.4777 4.4777 2.9555 2.3435 1.1235 1.1235 1.5921 1.5921 0.8660 1.1025 1.1025 1.4114 1.2063 1.2063 1.1173 1.1173 0.6329 0.6329 0.9227 0.9227 0.7648 0.7648 0.7461 0.7461 0.7015 0.7015 0.6320 0.6320 0.5350 0.5350 0.2305 0.5188 0.3653 0.4187 0.3257 0.2618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.70719260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32510510 PAW double counting = 18953.80077546 -18809.35872334 entropy T*S EENTRO = 0.06191773 eigenvalues EBANDS = -2144.94704884 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67466344 eV energy without entropy = -383.73658117 energy(sigma->0) = -383.69530268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) : 0.3327683E-05 (-0.3690347E-05) number of electron 184.0000001 magnetization augmentation part 6.1577203 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15958.90879746 -Hartree energ DENC = -22304.75386077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32572463 PAW double counting = 18954.77159054 -18810.33012920 entropy T*S EENTRO = 0.06188942 eigenvalues EBANDS = -2144.90037777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67466011 eV energy without entropy = -383.73654953 energy(sigma->0) = -383.69528992 -------------------------------------------------------------------------------------------------------- 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 -57.1099 2 -57.1586 3 -57.2797 4 -57.9736 5 -57.8720 6 -58.3025 7 -92.7933 8 -92.8551 9 -93.1728 10 -93.0132 11 -92.9814 12 -93.5846 13 -93.8902 14 -93.3928 15 -93.0468 16 -93.1133 17 -79.0504 18 -79.6710 19 -79.8141 20 -79.4428 21 -80.0457 22 -80.1344 23 -80.8723 24 -80.5626 25 -72.2090 26 -72.3884 27 -72.5602 28 -72.1696 29 -72.5779 30 -72.4678 31 -41.2487 32 -41.1647 33 -43.1813 34 -41.0060 35 -40.9774 36 -41.0338 37 -41.1082 38 -41.1129 39 -41.1184 40 -44.1273 41 -43.6657 42 -39.9404 43 -39.8555 44 -40.0272 45 -40.0137 46 -39.9370 47 -40.0022 48 -43.0740 49 -43.0936 50 -43.2164 51 -43.2329 52 -42.0748 53 -42.0023 54 -43.8951 55 -41.6722 56 -41.6219 57 -41.7132 58 -42.1180 59 -42.0893 60 -42.0679 61 -45.1713 62 -44.9855 63 -40.1457 64 -40.1007 65 -40.1147 66 -40.0722 67 -40.0573 68 -40.0529 69 -43.3457 70 -43.3096 71 -43.1533 72 -43.1732 E-fermi : -5.3996 XC(G=0): -1.1107 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3934 2.00000 2 -24.8448 2.00000 3 -24.5604 2.00000 4 -24.3167 2.00000 5 -24.0319 2.00000 6 -23.9132 2.00000 7 -23.7229 2.00000 8 -23.3366 2.00000 9 -20.7792 2.00000 10 -20.7108 2.00000 11 -20.5786 2.00000 12 -20.5271 2.00000 13 -19.8083 2.00000 14 -19.7421 2.00000 15 -17.5932 2.00000 16 -17.1120 2.00000 17 -16.7245 2.00000 18 -16.7065 2.00000 19 -16.2453 2.00000 20 -15.9152 2.00000 21 -14.1522 2.00000 22 -13.7648 2.00000 23 -13.5003 2.00000 24 -13.0054 2.00000 25 -12.9466 2.00000 26 -12.9455 2.00000 27 -12.6627 2.00000 28 -12.5824 2.00000 29 -12.2319 2.00000 30 -12.0591 2.00000 31 -11.7479 2.00000 32 -11.6471 2.00000 33 -11.6277 2.00000 34 -11.5833 2.00000 35 -11.4891 2.00000 36 -11.4337 2.00000 37 -10.9117 2.00000 38 -10.5437 2.00000 39 -10.4777 2.00000 40 -10.3698 2.00000 41 -10.1604 2.00000 42 -10.0502 2.00000 43 -9.8590 2.00000 44 -9.7911 2.00000 45 -9.7587 2.00000 46 -9.7313 2.00000 47 -9.6353 2.00000 48 -9.5488 2.00000 49 -9.4761 2.00000 50 -9.4602 2.00000 51 -9.3327 2.00000 52 -9.2258 2.00000 53 -9.1451 2.00000 54 -9.0815 2.00000 55 -8.9905 2.00000 56 -8.8907 2.00000 57 -8.8116 2.00000 58 -8.7894 2.00000 59 -8.6901 2.00000 60 -8.5629 2.00000 61 -8.5249 2.00000 62 -8.4991 2.00000 63 -8.3901 2.00000 64 -8.2884 2.00000 65 -8.2171 2.00000 66 -8.2012 2.00000 67 -8.0441 2.00000 68 -7.8550 2.00000 69 -7.8204 2.00000 70 -7.6946 2.00000 71 -7.5665 2.00000 72 -7.4969 2.00000 73 -7.4706 2.00000 74 -7.4113 2.00000 75 -7.2942 2.00000 76 -7.2706 2.00000 77 -7.2017 2.00000 78 -7.1718 2.00000 79 -7.0100 2.00000 80 -6.8641 2.00000 81 -6.7512 2.00000 82 -6.5479 2.00000 83 -6.4266 2.00000 84 -6.3993 2.00000 85 -6.2671 2.00000 86 -6.2572 2.00000 87 -6.1926 2.00000 88 -5.7360 2.03870 89 -5.6466 2.07088 90 -5.5972 2.04760 91 -5.5685 2.00108 92 -5.5200 1.84174 93 -1.0428 -0.00000 94 -0.5634 -0.00000 95 -0.4295 -0.00000 96 -0.3563 -0.00000 97 -0.3258 -0.00000 98 -0.2005 -0.00000 99 -0.1142 -0.00000 100 0.1139 0.00000 101 0.1226 0.00000 102 0.1720 0.00000 103 0.2242 0.00000 104 0.2542 0.00000 105 0.3253 0.00000 106 0.3368 0.00000 107 0.3916 0.00000 108 0.4474 0.00000 109 0.4802 0.00000 110 0.5153 0.00000 111 0.5385 0.00000 112 0.5654 0.00000 113 0.5685 0.00000 114 0.6064 0.00000 115 0.6556 0.00000 116 0.6829 0.00000 117 0.6929 0.00000 118 0.7322 0.00000 119 0.7835 0.00000 120 0.8239 0.00000 121 0.8376 0.00000 122 0.8594 0.00000 123 0.9218 0.00000 124 0.9332 0.00000 125 0.9450 0.00000 126 0.9744 0.00000 127 0.9906 0.00000 128 1.0275 0.00000 129 1.0445 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 10.151 13.498 0.001 -0.003 -0.001 -0.002 0.010 0.004 13.498 17.947 0.001 -0.004 -0.002 -0.003 0.013 0.006 0.001 0.001 -4.291 -0.002 0.001 8.397 0.004 -0.002 -0.003 -0.004 -0.002 -4.287 -0.002 0.004 8.389 0.004 -0.001 -0.002 0.001 -0.002 -4.285 -0.002 0.004 8.385 -0.002 -0.003 8.397 0.004 -0.002 -18.565 -0.008 0.004 0.010 0.013 0.004 8.389 0.004 -0.008 -18.549 -0.007 0.004 0.006 -0.002 0.004 8.385 0.004 -0.007 -18.543 total augmentation occupancy for first ion, spin component: 1 7.287 -3.092 0.057 -0.171 -0.105 0.008 -0.026 -0.016 -3.092 1.338 -0.042 0.139 0.079 -0.004 0.015 0.009 0.057 -0.042 1.591 -0.005 0.003 0.139 0.004 -0.002 -0.171 0.139 -0.005 1.604 -0.014 0.004 0.130 0.003 -0.105 0.079 0.003 -0.014 1.601 -0.003 0.003 0.126 0.008 -0.004 0.139 0.004 -0.003 0.012 0.001 -0.000 -0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000 -0.016 0.009 -0.002 0.003 0.126 -0.000 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 4748.67989 5457.12336 5753.09314 1831.91341 955.32217 -2179.53973 Hartree 6501.48693 7531.74272 8274.73196 1565.07033 783.13629 -1998.66241 E(xc) -723.10017 -723.86687 -725.08514 0.70242 0.41216 -0.19898 Local -13184.10136-14966.42922-16063.98169 -3370.90781 -1710.72662 4182.55163 n-local -65.23186 -62.80189 -66.41424 0.63718 0.54725 0.58252 augment 8.17080 9.79578 13.54057 -1.37106 -1.11883 -0.13326 Kinetic 2690.83813 2730.39870 2789.85984 -25.34152 -27.53447 -4.53301 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.4948968 -11.2746808 -11.4928236 0.7029454 0.0379537 0.0667712 in kB -1.8682984 -2.0071153 -2.0459490 0.1251381 0.0067565 0.0118866 external PRESSURE = -1.9737876 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 ----------------------------------------------------------------------------------------------- 0.115E+03 -.305E+02 0.114E+03 -.113E+03 0.299E+02 -.110E+03 -.140E+01 0.667E+00 -.314E+01 -.124E-01 -.108E-01 -.119E+00 -.187E+01 0.156E+03 -.754E+02 0.755E+00 -.153E+03 0.744E+02 0.109E+01 -.307E+01 0.915E+00 -.396E-01 -.136E+00 0.179E-01 0.224E+02 0.131E+03 0.268E+02 -.238E+02 -.129E+03 -.263E+02 0.143E+01 -.263E+01 -.491E+00 0.378E-01 -.345E-01 -.355E-01 -.184E+03 -.199E+02 0.541E+02 0.181E+03 0.200E+02 -.519E+02 0.293E+01 -.170E+00 -.220E+01 -.271E-02 0.182E-01 0.982E-03 -.109E+03 0.510E+02 -.175E+03 0.108E+03 -.501E+02 0.172E+03 0.682E+00 -.859E+00 0.276E+01 -.205E-02 0.203E-02 0.776E-02 -.124E+03 -.963E+02 -.137E+03 0.123E+03 0.956E+02 0.135E+03 0.916E+00 0.659E+00 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----------------------------------------------------------------------------------------------- -.103E+03 -.570E+02 0.604E+01 -.483E-12 -.995E-13 0.405E-12 0.104E+03 0.578E+02 -.565E+01 -.108E+01 -.813E+00 -.371E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.91014 11.22211 6.19490 -0.007551 -0.017131 0.014686 10.78370 8.98683 8.37339 -0.059641 0.044718 -0.043977 13.68094 9.81762 5.90886 -0.000818 -0.031073 0.003021 18.82134 12.63020 5.25128 0.024999 0.010075 -0.005404 17.84643 10.74173 7.53710 0.002526 0.002549 0.001464 19.18534 14.74006 7.55800 0.005921 0.001255 -0.010060 10.21482 10.69049 7.85251 0.226774 0.045921 0.038635 12.75967 11.43026 6.13098 -0.104466 0.000260 0.039678 7.05523 10.74931 8.36532 0.164179 0.074483 -0.075988 5.79340 9.02091 10.49049 0.028505 -0.031285 0.053241 6.48123 7.83321 7.75270 0.021866 -0.052355 -0.001314 17.52776 11.38568 5.81422 0.010677 -0.003431 -0.011397 18.64616 14.39975 5.79898 0.019598 0.010343 0.002182 17.34404 8.88285 3.71427 0.012431 0.025764 -0.003073 16.41275 6.19340 4.71076 0.067917 0.091089 0.053264 19.35873 6.81540 4.73681 0.075491 0.045351 -0.036177 10.61108 11.82728 8.99143 -0.005630 -0.019831 -0.027899 8.56852 10.65533 7.74481 -0.283743 -0.022888 0.046815 13.14979 12.13192 7.61486 0.035906 -0.034638 -0.026520 13.13912 12.46521 4.88627 0.035388 -0.029355 -0.027611 16.04168 12.14403 5.73454 0.013671 0.035188 0.005811 17.53105 10.09758 4.80453 -0.021768 0.022047 0.003375 16.99951 14.69731 5.62969 0.009431 0.003315 0.001446 19.47013 15.39084 4.74910 0.006784 0.010784 -0.002631 6.46550 9.18739 8.87823 -0.020860 -0.009279 0.000368 6.29881 8.25370 6.09476 -0.027129 0.019404 0.009769 4.27957 9.80031 10.79553 -0.013297 0.007096 -0.032340 17.72256 7.32355 4.35997 -0.085896 -0.061666 0.014312 20.58884 7.74036 3.96892 -0.002256 -0.006615 0.021414 15.69772 5.33195 3.40527 -0.004688 -0.014186 -0.041875 10.61587 10.50758 5.40705 -0.002436 0.017428 0.004212 10.44885 12.19212 5.93734 0.002508 -0.019132 -0.001106 11.50832 12.19309 8.84824 -0.041226 -0.024596 -0.002866 10.52275 8.21537 7.63270 0.009653 -0.014872 0.013855 10.31112 8.71083 9.32815 -0.001174 -0.020343 0.013012 11.87322 8.96187 8.52358 0.008840 -0.006011 0.005741 14.76119 10.00880 5.86527 -0.005940 -0.037547 0.003717 13.39566 9.33151 4.96373 -0.025274 -0.009725 0.001542 13.49219 9.10917 6.72738 -0.029942 -0.016990 0.010635 14.07910 12.40500 7.70258 -0.014142 -0.034252 0.002811 14.09578 12.46218 4.69373 0.001982 -0.026203 -0.016860 7.00688 11.63394 9.56826 -0.010360 0.002376 0.009656 6.18985 11.31152 7.29060 -0.020897 -0.002441 -0.002817 5.59373 7.55931 10.70458 0.000766 0.002489 -0.001528 6.73959 9.60512 11.48086 0.008940 0.005116 -0.013034 7.77935 7.10131 7.84031 -0.004916 0.008523 0.009846 5.35263 6.94227 8.15290 -0.008236 0.007379 -0.003301 7.10956 8.55042 5.55745 0.021216 0.002681 -0.016578 5.46041 8.72656 5.76481 -0.004551 0.004300 -0.005301 4.25687 10.79324 11.01770 0.001936 0.011699 0.006046 3.43881 9.52548 10.29131 0.000864 -0.001797 0.003280 19.82474 12.26539 5.52862 0.013448 0.010436 -0.010106 18.78936 12.64471 4.14653 0.014155 0.002059 0.002716 16.14549 13.12532 5.66999 0.009826 0.005051 0.001966 18.80788 10.20774 7.58349 0.000356 -0.002094 0.003780 17.05996 10.03376 7.83881 -0.015387 0.002878 -0.004804 17.87209 11.55220 8.28078 -0.002676 0.011847 0.008411 19.02628 15.79531 7.83047 0.002878 0.002640 0.002358 20.25258 14.51129 7.69932 0.008532 0.002154 0.011284 18.61438 14.12831 8.27271 0.000295 -0.000931 -0.004776 16.67759 15.61098 5.58250 0.006738 0.001943 -0.001860 20.00997 16.10237 5.12534 0.006626 0.013939 -0.005078 15.91618 8.84194 3.28096 -0.010151 -0.001929 0.000437 18.22147 9.20385 2.55181 -0.005437 0.006339 0.007431 17.01143 5.17916 5.62838 -0.001077 -0.004840 0.000938 15.30837 6.95277 5.35896 -0.008458 -0.006496 -0.002260 19.63769 6.93672 6.19976 0.001520 0.001968 0.001045 19.47516 5.38733 4.31479 -0.009612 0.003406 0.001950 20.99198 8.55366 4.42382 -0.014515 -0.011296 -0.013335 20.67943 7.79716 2.95854 -0.003711 0.006931 0.019200 15.02842 5.79373 2.79351 -0.008052 -0.002374 -0.000302 16.21992 4.62178 2.89724 0.002768 -0.005621 -0.003176 ----------------------------------------------------------------------------------- total drift: 0.008307 -0.025445 0.015059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.6746601114 eV energy without entropy= -383.7365495292 energy(sigma->0) = -383.69528992 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.670 1.497 0.013 2.181 2 0.672 1.506 0.017 2.195 3 0.672 1.507 0.017 2.197 4 0.671 1.494 0.013 2.178 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.667 0.961 0.335 1.963 8 0.673 0.961 0.315 1.950 9 0.673 0.965 0.274 1.913 10 0.679 0.981 0.235 1.895 11 0.680 0.980 0.235 1.895 12 0.664 0.957 0.335 1.956 13 0.672 0.959 0.317 1.948 14 0.671 0.965 0.277 1.913 15 0.678 0.981 0.236 1.896 16 0.679 0.979 0.240 1.897 17 1.244 2.953 0.011 4.207 18 1.233 2.979 0.004 4.216 19 1.244 2.944 0.010 4.198 20 1.247 2.940 0.011 4.198 21 1.244 2.948 0.010 4.202 22 1.230 2.989 0.004 4.223 23 1.240 2.958 0.010 4.207 24 1.245 2.944 0.010 4.200 25 0.977 2.185 0.006 3.168 26 0.962 2.236 0.014 3.212 27 0.965 2.227 0.014 3.206 28 0.974 2.197 0.006 3.177 29 0.959 2.248 0.014 3.221 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.153 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.145 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 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 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.79 3.04 91.92 total amount of memory used by VASP MPI-rank0 1508452. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 353.593 User time (sec): 347.019 System time (sec): 6.574 Elapsed time (sec): 353.683 Maximum memory used (kb): 2911732. Average memory used (kb): N/A Minor page faults: 317420 Major page faults: 0 Voluntary context switches: 4174