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 01:12:14 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 0.368 0.571 0.412- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.363 0.459 0.557- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.459 0.500 0.393- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.624 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.591 0.527 0.503- 55 1.10 57 1.10 56 1.10 12 1.86 6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.344 0.544 0.523- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.239 0.547 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.220 0.401 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.581 0.560 0.388- 22 1.64 21 1.66 5 1.86 4 1.87 13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.574 0.435 0.248- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.642 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.75 17 0.357 0.601 0.599- 33 0.98 7 1.66 18 0.289 0.542 0.516- 9 1.64 7 1.65 19 0.442 0.617 0.506- 40 0.97 8 1.69 20 0.442 0.634 0.325- 41 0.97 8 1.67 21 0.532 0.598 0.383- 54 0.99 12 1.66 22 0.581 0.495 0.321- 12 1.64 14 1.64 23 0.563 0.725 0.376- 61 0.97 13 1.68 24 0.645 0.760 0.318- 62 0.97 13 1.66 25 0.219 0.469 0.591- 9 1.75 10 1.75 11 1.76 26 0.214 0.422 0.406- 48 1.02 49 1.02 11 1.72 27 0.146 0.500 0.719- 50 1.02 51 1.02 10 1.73 28 0.587 0.356 0.291- 14 1.73 16 1.75 15 1.76 29 0.683 0.377 0.265- 69 1.02 70 1.02 16 1.72 30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72 31 0.358 0.535 0.360- 1 1.10 32 0.352 0.619 0.395- 1 1.10 33 0.387 0.619 0.589- 17 0.98 34 0.355 0.420 0.508- 2 1.10 35 0.348 0.445 0.621- 2 1.10 36 0.400 0.458 0.567- 2 1.10 37 0.495 0.510 0.390- 3 1.09 38 0.450 0.476 0.329- 3 1.10 39 0.454 0.465 0.448- 3 1.10 40 0.473 0.631 0.513- 19 0.97 41 0.473 0.634 0.312- 20 0.97 42 0.237 0.591 0.637- 9 1.49 43 0.210 0.575 0.485- 9 1.49 44 0.190 0.387 0.713- 10 1.49 45 0.228 0.490 0.765- 10 1.49 46 0.263 0.365 0.522- 11 1.49 47 0.182 0.356 0.543- 11 1.49 48 0.241 0.437 0.370- 26 1.02 49 0.186 0.446 0.384- 26 1.02 50 0.146 0.549 0.734- 27 1.02 51 0.118 0.486 0.685- 27 1.02 52 0.657 0.604 0.370- 4 1.10 53 0.622 0.623 0.277- 4 1.10 54 0.534 0.647 0.379- 21 0.99 55 0.623 0.501 0.506- 5 1.10 56 0.565 0.492 0.523- 5 1.10 57 0.592 0.568 0.553- 5 1.10 58 0.630 0.780 0.523- 6 1.10 59 0.671 0.716 0.514- 6 1.10 60 0.617 0.697 0.552- 6 1.10 61 0.552 0.771 0.373- 23 0.97 62 0.663 0.795 0.343- 24 0.97 63 0.527 0.433 0.220- 14 1.49 64 0.604 0.451 0.171- 14 1.49 65 0.563 0.249 0.376- 15 1.49 66 0.506 0.338 0.358- 15 1.49 67 0.651 0.337 0.414- 16 1.49 68 0.645 0.260 0.288- 16 1.49 69 0.696 0.418 0.296- 29 1.02 70 0.686 0.380 0.198- 29 1.02 71 0.497 0.280 0.187- 30 1.02 72 0.537 0.222 0.194- 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) 0.367719440 0.570793890 0.412125240 0.363254810 0.458946050 0.557471320 0.459347780 0.499791390 0.393148490 0.623588520 0.622030140 0.350802370 0.591200910 0.527380030 0.503342460 0.635679340 0.727412660 0.504631470 0.344366420 0.544180230 0.522634970 0.429311210 0.581095910 0.407638540 0.238967100 0.546915630 0.556988120 0.196824330 0.460532400 0.698684840 0.219819090 0.401130620 0.516098360 0.581141210 0.559519210 0.388386840 0.617611770 0.710356250 0.387448410 0.574431110 0.434529100 0.248281770 0.543298010 0.300133930 0.314810050 0.641502930 0.331069260 0.316598040 0.357462080 0.600923210 0.598743650 0.289392400 0.542321250 0.515766700 0.442045840 0.616674050 0.506415000 0.441585530 0.633631870 0.324992850 0.532002890 0.597922040 0.383032940 0.580841860 0.495078390 0.321087580 0.562704050 0.725293050 0.375935950 0.645343260 0.759702480 0.317603830 0.219275610 0.468810280 0.591212220 0.213744890 0.422343740 0.405663730 0.146374910 0.499554140 0.718837240 0.586975200 0.356460660 0.291286240 0.682546050 0.377292480 0.265427930 0.519436030 0.257023800 0.227833430 0.357669120 0.535063030 0.359820620 0.352064930 0.619111770 0.395076320 0.387346960 0.619267070 0.589093580 0.354574950 0.420365820 0.508137110 0.347542660 0.445119020 0.621158700 0.399584950 0.457712210 0.567384220 0.495188320 0.509572940 0.390037810 0.450273920 0.476108630 0.329472260 0.453512370 0.464587520 0.448253670 0.472916890 0.630537340 0.513004740 0.473392220 0.634183960 0.311822230 0.237231700 0.591120760 0.637243650 0.210071840 0.575060260 0.485356810 0.190127670 0.387453910 0.712925400 0.228366170 0.489727490 0.764695390 0.263098810 0.364590890 0.521934770 0.182243160 0.356485230 0.542718250 0.240756410 0.436991940 0.369659910 0.185747170 0.445737050 0.383512280 0.145618360 0.549177740 0.733794440 0.118349550 0.485805470 0.685244470 0.656844590 0.603640720 0.369580820 0.622464360 0.622654950 0.277203770 0.534117440 0.647038620 0.378522600 0.623268630 0.500822490 0.506079530 0.564983030 0.491950130 0.523443440 0.592046390 0.567965160 0.552839600 0.630426100 0.780186980 0.522796200 0.671271720 0.716008500 0.513982810 0.616715400 0.696861810 0.552405090 0.552216970 0.771101480 0.372981200 0.663211220 0.795443860 0.342630910 0.526785270 0.432587250 0.219535650 0.603682480 0.450607930 0.170852520 0.563295410 0.249388930 0.375988350 0.506498740 0.338179210 0.358118610 0.650801790 0.337170900 0.414113770 0.645325570 0.259631690 0.288451560 0.695847140 0.418075980 0.295757100 0.685553800 0.380219170 0.198041180 0.497248880 0.280218340 0.186969950 0.536844640 0.221553960 0.193979690 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) 0.36771944 0.57079389 0.41212524 0.36325481 0.45894605 0.55747132 0.45934778 0.49979139 0.39314849 0.62358852 0.62203014 0.35080237 0.59120091 0.52738003 0.50334246 0.63567934 0.72741266 0.50463147 0.34436642 0.54418023 0.52263497 0.42931121 0.58109591 0.40763854 0.23896710 0.54691563 0.55698812 0.19682433 0.46053240 0.69868484 0.21981909 0.40113062 0.51609836 0.58114121 0.55951921 0.38838684 0.61761177 0.71035625 0.38744841 0.57443111 0.43452910 0.24828177 0.54329801 0.30013393 0.31481005 0.64150293 0.33106926 0.31659804 0.35746208 0.60092321 0.59874365 0.28939240 0.54232125 0.51576670 0.44204584 0.61667405 0.50641500 0.44158553 0.63363187 0.32499285 0.53200289 0.59792204 0.38303294 0.58084186 0.49507839 0.32108758 0.56270405 0.72529305 0.37593595 0.64534326 0.75970248 0.31760383 0.21927561 0.46881028 0.59121222 0.21374489 0.42234374 0.40566373 0.14637491 0.49955414 0.71883724 0.58697520 0.35646066 0.29128624 0.68254605 0.37729248 0.26542793 0.51943603 0.25702380 0.22783343 0.35766912 0.53506303 0.35982062 0.35206493 0.61911177 0.39507632 0.38734696 0.61926707 0.58909358 0.35457495 0.42036582 0.50813711 0.34754266 0.44511902 0.62115870 0.39958495 0.45771221 0.56738422 0.49518832 0.50957294 0.39003781 0.45027392 0.47610863 0.32947226 0.45351237 0.46458752 0.44825367 0.47291689 0.63053734 0.51300474 0.47339222 0.63418396 0.31182223 0.23723170 0.59112076 0.63724365 0.21007184 0.57506026 0.48535681 0.19012767 0.38745391 0.71292540 0.22836617 0.48972749 0.76469539 0.26309881 0.36459089 0.52193477 0.18224316 0.35648523 0.54271825 0.24075641 0.43699194 0.36965991 0.18574717 0.44573705 0.38351228 0.14561836 0.54917774 0.73379444 0.11834955 0.48580547 0.68524447 0.65684459 0.60364072 0.36958082 0.62246436 0.62265495 0.27720377 0.53411744 0.64703862 0.37852260 0.62326863 0.50082249 0.50607953 0.56498303 0.49195013 0.52344344 0.59204639 0.56796516 0.55283960 0.63042610 0.78018698 0.52279620 0.67127172 0.71600850 0.51398281 0.61671540 0.69686181 0.55240509 0.55221697 0.77110148 0.37298120 0.66321122 0.79544386 0.34263091 0.52678527 0.43258725 0.21953565 0.60368248 0.45060793 0.17085252 0.56329541 0.24938893 0.37598835 0.50649874 0.33817921 0.35811861 0.65080179 0.33717090 0.41411377 0.64532557 0.25963169 0.28845156 0.69584714 0.41807598 0.29575710 0.68555380 0.38021917 0.19804118 0.49724888 0.28021834 0.18696995 0.53684464 0.22155396 0.19397969 position of ions in cartesian coordinates (Angst): 11.03158320 11.41587780 6.18187860 10.89764430 9.17892100 8.36206980 13.78043340 9.99582780 5.89722735 18.70765560 12.44060280 5.26203555 17.73602730 10.54760060 7.55013690 19.07038020 14.54825320 7.56947205 10.33099260 10.88360460 7.83952455 12.87933630 11.62191820 6.11457810 7.16901300 10.93831260 8.35482180 5.90472990 9.21064800 10.48027260 6.59457270 8.02261240 7.74147540 17.43423630 11.19038420 5.82580260 18.52835310 14.20712500 5.81172615 17.23293330 8.69058200 3.72422655 16.29894030 6.00267860 4.72215075 19.24508790 6.62138520 4.74897060 10.72386240 12.01846420 8.98115475 8.68177200 10.84642500 7.73650050 13.26137520 12.33348100 7.59622500 13.24756590 12.67263740 4.87489275 15.96008670 11.95844080 5.74549410 17.42525580 9.90156780 4.81631370 16.88112150 14.50586100 5.63903925 19.36029780 15.19404960 4.76405745 6.57826830 9.37620560 8.86818330 6.41234670 8.44687480 6.08495595 4.39124730 9.99108280 10.78255860 17.60925600 7.12921320 4.36929360 20.47638150 7.54584960 3.98141895 15.58308090 5.14047600 3.41750145 10.73007360 10.70126060 5.39730930 10.56194790 12.38223540 5.92614480 11.62040880 12.38534140 8.83640370 10.63724850 8.40731640 7.62205665 10.42627980 8.90238040 9.31738050 11.98754850 9.15424420 8.51076330 14.85564960 10.19145880 5.85056715 13.50821760 9.52217260 4.94208390 13.60537110 9.29175040 6.72380505 14.18750670 12.61074680 7.69507110 14.20176660 12.68367920 4.67733345 7.11695100 11.82241520 9.55865475 6.30215520 11.50120520 7.28035215 5.70383010 7.74907820 10.69388100 6.85098510 9.79454980 11.47043085 7.89296430 7.29181780 7.82902155 5.46729480 7.12970460 8.14077375 7.22269230 8.73983880 5.54489865 5.57241510 8.91474100 5.75268420 4.36855080 10.98355480 11.00691660 3.55048650 9.71610940 10.27866705 19.70533770 12.07281440 5.54371230 18.67393080 12.45309900 4.15805655 16.02352320 12.94077240 5.67783900 18.69805890 10.01644980 7.59119295 16.94949090 9.83900260 7.85165160 17.76139170 11.35930320 8.29259400 18.91278300 15.60373960 7.84194300 20.13815160 14.32017000 7.70974215 18.50146200 13.93723620 8.28607635 16.56650910 15.42202960 5.59471800 19.89633660 15.90887720 5.13946365 15.80355810 8.65174500 3.29303475 18.11047440 9.01215860 2.56278780 16.89886230 4.98777860 5.63982525 15.19496220 6.76358420 5.37177915 19.52405370 6.74341800 6.21170655 19.35976710 5.19263380 4.32677340 20.87541420 8.36151960 4.43635650 20.56661400 7.60438340 2.97061770 14.91746640 5.60436680 2.80454925 16.10533920 4.43107920 2.90969535 -------------------------------------------------------------------------------------------------------- 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 1508453. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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 4244 (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 : 306 total energy-change (2. order) : 0.1628115E+04 (-0.4228089E+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 = 16329.93869529 -Hartree energ DENC = -21845.75381080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28483818 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01399091 eigenvalues EBANDS = -926.21878903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1628.11487675 eV energy without entropy = 1628.10088583 energy(sigma->0) = 1628.11021311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1324853E+04 (-0.1246463E+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 = 16329.93869529 -Hartree energ DENC = -21845.75381080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28483818 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02405562 eigenvalues EBANDS = -2251.03330906 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.26231018 eV energy without entropy = 303.28636581 energy(sigma->0) = 303.27032872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6553868E+03 (-0.6497955E+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 = 16329.93869529 -Hartree energ DENC = -21845.75381080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28483818 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01935649 eigenvalues EBANDS = -2906.46351161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -352.12448026 eV energy without entropy = -352.14383675 energy(sigma->0) = -352.13093242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8077128E+02 (-0.8042425E+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 = 16329.93869529 -Hartree energ DENC = -21845.75381080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28483818 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03372759 eigenvalues EBANDS = -2987.24915806 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.89575561 eV energy without entropy = -432.92948320 energy(sigma->0) = -432.90699814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1912043E+01 (-0.1908319E+01) number of electron 183.9999984 magnetization augmentation part 8.2879369 magnetization Broyden mixing: rms(total) = 0.42602E+01 rms(broyden)= 0.42576E+01 rms(prec ) = 0.44196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -21845.75381080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28483818 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03394240 eigenvalues EBANDS = -2989.16141594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.80779868 eV energy without entropy = -434.84174108 energy(sigma->0) = -434.81911281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4582400E+02 (-0.1484495E+02) number of electron 183.9999991 magnetization augmentation part 6.4101517 magnetization Broyden mixing: rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01 rms(prec ) = 0.21169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22270.36006122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.51119576 PAW double counting = 10130.34813337 -9984.85313225 entropy T*S EENTRO = 0.04342122 eigenvalues EBANDS = -2538.85375725 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.98379948 eV energy without entropy = -389.02722070 energy(sigma->0) = -388.99827322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3487999E+01 (-0.1254879E+01) number of electron 183.9999991 magnetization augmentation part 6.1141623 magnetization Broyden mixing: rms(total) = 0.10349E+01 rms(broyden)= 0.10346E+01 rms(prec ) = 0.10599E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2920 1.2920 1.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22411.65935701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.74557441 PAW double counting = 15061.95864362 -14917.21104034 entropy T*S EENTRO = 0.04839302 eigenvalues EBANDS = -2401.55841473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.49580013 eV energy without entropy = -385.54419316 energy(sigma->0) = -385.51193114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1407853E+01 (-0.2492839E+00) number of electron 183.9999991 magnetization augmentation part 6.2108614 magnetization Broyden mixing: rms(total) = 0.42311E+00 rms(broyden)= 0.42306E+00 rms(prec ) = 0.44172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4842 2.2969 1.0778 1.0778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22483.00065525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.68723311 PAW double counting = 17271.58855157 -17127.06270451 entropy T*S EENTRO = 0.01870966 eigenvalues EBANDS = -2332.49948255 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.08794708 eV energy without entropy = -384.10665674 energy(sigma->0) = -384.09418364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5721977E+00 (-0.6376489E-01) number of electron 183.9999991 magnetization augmentation part 6.1782476 magnetization Broyden mixing: rms(total) = 0.96539E-01 rms(broyden)= 0.96444E-01 rms(prec ) = 0.11632E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 2.2730 1.0282 1.0282 1.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22566.62711315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.93941465 PAW double counting = 18979.17368593 -18834.96345589 entropy T*S EENTRO = 0.03099273 eigenvalues EBANDS = -2252.24967449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51574934 eV energy without entropy = -383.54674207 energy(sigma->0) = -383.52608025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) : 0.4757920E-01 (-0.2197726E-01) number of electron 183.9999990 magnetization augmentation part 6.1689636 magnetization Broyden mixing: rms(total) = 0.96207E-01 rms(broyden)= 0.95964E-01 rms(prec ) = 0.11174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 2.2784 1.3066 1.0044 1.0044 0.4892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22587.46573993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42391733 PAW double counting = 19010.56479326 -18866.29606302 entropy T*S EENTRO = 0.03367001 eigenvalues EBANDS = -2231.90914867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46817015 eV energy without entropy = -383.50184015 energy(sigma->0) = -383.47939348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1800249E-01 (-0.1453032E-01) number of electron 183.9999990 magnetization augmentation part 6.1671245 magnetization Broyden mixing: rms(total) = 0.62442E-01 rms(broyden)= 0.62161E-01 rms(prec ) = 0.78131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 2.1633 1.7568 1.1064 1.1064 0.8485 0.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22593.66251221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.54531408 PAW double counting = 19020.43868766 -18876.14798483 entropy T*S EENTRO = 0.03498573 eigenvalues EBANDS = -2225.83905899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45016765 eV energy without entropy = -383.48515339 energy(sigma->0) = -383.46182956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2655723E-01 (-0.1872081E-02) number of electron 183.9999990 magnetization augmentation part 6.1689270 magnetization Broyden mixing: rms(total) = 0.33287E-01 rms(broyden)= 0.33275E-01 rms(prec ) = 0.49061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 2.5423 2.5423 1.0792 1.0792 0.9164 0.9164 0.3836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22611.38504374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83604622 PAW double counting = 19010.24944623 -18865.89231262 entropy T*S EENTRO = 0.03683478 eigenvalues EBANDS = -2208.44898218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42361042 eV energy without entropy = -383.46044520 energy(sigma->0) = -383.43588868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1858966E-01 (-0.3261194E-02) number of electron 183.9999990 magnetization augmentation part 6.1655688 magnetization Broyden mixing: rms(total) = 0.29902E-01 rms(broyden)= 0.29810E-01 rms(prec ) = 0.39077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 2.6746 2.6746 1.0965 1.0965 1.0488 0.8423 0.8423 0.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22634.53797581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.22859591 PAW double counting = 18999.78087615 -18855.37299397 entropy T*S EENTRO = 0.03937849 eigenvalues EBANDS = -2185.72330242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40502076 eV energy without entropy = -383.44439926 energy(sigma->0) = -383.41814693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3510340E-02 (-0.3116126E-02) number of electron 183.9999990 magnetization augmentation part 6.1619464 magnetization Broyden mixing: rms(total) = 0.22361E-01 rms(broyden)= 0.22247E-01 rms(prec ) = 0.28934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 3.1058 2.5249 0.9739 0.9739 1.1132 1.1132 1.0254 0.8268 0.4007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22645.19377855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.36674096 PAW double counting = 18987.26282882 -18842.84737557 entropy T*S EENTRO = 0.04145498 eigenvalues EBANDS = -2175.21880264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40853110 eV energy without entropy = -383.44998608 energy(sigma->0) = -383.42234943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.6959788E-02 (-0.2139260E-02) number of electron 183.9999990 magnetization augmentation part 6.1637877 magnetization Broyden mixing: rms(total) = 0.23454E-01 rms(broyden)= 0.23381E-01 rms(prec ) = 0.28855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3413 3.4379 2.5327 1.3204 1.3204 1.0758 1.0758 0.7538 0.7538 0.7404 0.4022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22651.71835730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41203490 PAW double counting = 18971.21343844 -18826.78381486 entropy T*S EENTRO = 0.04230341 eigenvalues EBANDS = -2168.76149636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41549089 eV energy without entropy = -383.45779430 energy(sigma->0) = -383.42959203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.9119987E-02 (-0.2444746E-02) number of electron 183.9999990 magnetization augmentation part 6.1616653 magnetization Broyden mixing: rms(total) = 0.27000E-01 rms(broyden)= 0.26886E-01 rms(prec ) = 0.31210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 3.5687 2.5635 2.1192 1.1464 1.1464 0.9202 0.9202 0.9960 0.7387 0.4034 0.3685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22660.34669559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48874701 PAW double counting = 18956.56250730 -18812.13340769 entropy T*S EENTRO = 0.04278220 eigenvalues EBANDS = -2160.21894500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42461088 eV energy without entropy = -383.46739308 energy(sigma->0) = -383.43887161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7918813E-02 (-0.2889258E-03) number of electron 183.9999990 magnetization augmentation part 6.1605261 magnetization Broyden mixing: rms(total) = 0.12242E-01 rms(broyden)= 0.12144E-01 rms(prec ) = 0.14608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 4.6199 2.5249 2.3126 1.0259 1.0259 1.0300 1.0300 1.1142 0.9478 0.5700 0.4118 0.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22665.00091366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51973619 PAW double counting = 18956.01257904 -18811.58588317 entropy T*S EENTRO = 0.04532997 eigenvalues EBANDS = -2155.60377895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43252969 eV energy without entropy = -383.47785966 energy(sigma->0) = -383.44763968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6328989E-02 (-0.1599216E-03) number of electron 183.9999990 magnetization augmentation part 6.1606132 magnetization Broyden mixing: rms(total) = 0.19158E-01 rms(broyden)= 0.19129E-01 rms(prec ) = 0.21859E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4232 5.0282 2.5490 2.3852 1.1901 1.1901 1.1828 0.9423 0.9423 0.8761 0.7501 0.7501 0.4036 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22669.66767818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54155359 PAW double counting = 18949.06767025 -18804.63689888 entropy T*S EENTRO = 0.04667054 eigenvalues EBANDS = -2150.97057689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43885868 eV energy without entropy = -383.48552922 energy(sigma->0) = -383.45441553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.6051640E-02 (-0.1945811E-03) number of electron 183.9999990 magnetization augmentation part 6.1620769 magnetization Broyden mixing: rms(total) = 0.67096E-02 rms(broyden)= 0.66294E-02 rms(prec ) = 0.82882E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 5.0494 2.5411 2.4004 1.1806 1.1806 1.1601 0.9629 0.9629 0.8939 0.7129 0.7129 0.4030 0.2986 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22671.62324217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53494333 PAW double counting = 18950.61161000 -18806.17821419 entropy T*S EENTRO = 0.04983609 eigenvalues EBANDS = -2149.02024427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44491032 eV energy without entropy = -383.49474641 energy(sigma->0) = -383.46152235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9693915E-03 (-0.5206180E-04) number of electron 183.9999990 magnetization augmentation part 6.1617372 magnetization Broyden mixing: rms(total) = 0.67317E-02 rms(broyden)= 0.67265E-02 rms(prec ) = 0.83722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2517 5.0488 2.5414 2.4014 1.1809 1.1809 1.1571 0.9638 0.9638 0.8957 0.7125 0.7125 0.4029 0.2836 0.2836 0.0464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22671.89570805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53656056 PAW double counting = 18951.48794258 -18807.05501113 entropy T*S EENTRO = 0.05045226 eigenvalues EBANDS = -2148.75051683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44587971 eV energy without entropy = -383.49633198 energy(sigma->0) = -383.46269714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8664020E-04 (-0.2023027E-05) number of electron 183.9999990 magnetization augmentation part 6.1617376 magnetization Broyden mixing: rms(total) = 0.66354E-02 rms(broyden)= 0.66350E-02 rms(prec ) = 0.82926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2080 5.0517 2.5316 2.4086 1.1801 1.1801 1.1590 0.9709 0.9709 0.8856 0.7087 0.7087 0.2969 0.4031 0.3067 0.2827 0.2827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22671.91810519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53637170 PAW double counting = 18951.65560073 -18807.22255767 entropy T*S EENTRO = 0.05050876 eigenvalues EBANDS = -2148.72818557 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44596635 eV energy without entropy = -383.49647511 energy(sigma->0) = -383.46280261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1310320E-03 (-0.1278226E-06) number of electron 183.9999990 magnetization augmentation part 6.1617399 magnetization Broyden mixing: rms(total) = 0.65878E-02 rms(broyden)= 0.65878E-02 rms(prec ) = 0.82505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 5.0547 2.5173 2.4308 1.3164 1.1833 1.1833 1.1389 0.9595 0.9595 0.9293 0.6962 0.6962 0.5579 0.5579 0.4052 0.4603 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22671.94617598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53615577 PAW double counting = 18951.54542899 -18807.11235249 entropy T*S EENTRO = 0.05058985 eigenvalues EBANDS = -2148.70014442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44609739 eV energy without entropy = -383.49668723 energy(sigma->0) = -383.46296067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.3433306E-04 (-0.6593418E-07) number of electron 183.9999990 magnetization augmentation part 6.1617271 magnetization Broyden mixing: rms(total) = 0.65956E-02 rms(broyden)= 0.65956E-02 rms(prec ) = 0.82472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 5.2439 2.5127 2.4698 2.4698 1.1478 1.1478 1.2123 0.6488 0.6488 0.9739 0.9739 0.9122 0.7421 0.7421 0.4041 0.5478 0.5478 0.3159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22671.93404213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53618043 PAW double counting = 18951.58938573 -18807.15633335 entropy T*S EENTRO = 0.05054342 eigenvalues EBANDS = -2148.71219804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44606305 eV energy without entropy = -383.49660648 energy(sigma->0) = -383.46291086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5607415E-03 (-0.2226527E-04) number of electron 183.9999990 magnetization augmentation part 6.1617900 magnetization Broyden mixing: rms(total) = 0.65012E-02 rms(broyden)= 0.64939E-02 rms(prec ) = 0.78799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 5.8148 3.2606 2.6406 2.3741 1.6327 1.0487 1.0487 1.1572 1.1572 0.9754 0.9754 0.9123 0.9123 0.6806 0.6546 0.6546 0.4042 0.4863 0.3160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22671.76804846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53548670 PAW double counting = 18948.91138393 -18804.47749071 entropy T*S EENTRO = 0.04881016 eigenvalues EBANDS = -2148.87604483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44550231 eV energy without entropy = -383.49431247 energy(sigma->0) = -383.46177236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.5340294E-02 (-0.2792600E-03) number of electron 183.9999990 magnetization augmentation part 6.1624606 magnetization Broyden mixing: rms(total) = 0.11362E-01 rms(broyden)= 0.11354E-01 rms(prec ) = 0.12233E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 6.0025 3.5684 2.7890 2.3794 1.5275 1.0819 1.0819 1.1644 1.1644 1.0191 1.0191 0.8969 0.8969 0.6903 0.6471 0.6471 0.4971 0.4042 0.3161 0.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22672.56777874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52614768 PAW double counting = 18939.67512694 -18795.23672982 entropy T*S EENTRO = 0.04607855 eigenvalues EBANDS = -2148.07408809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45084261 eV energy without entropy = -383.49692115 energy(sigma->0) = -383.46620212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1719268E-02 (-0.6489648E-04) number of electron 183.9999990 magnetization augmentation part 6.1620119 magnetization Broyden mixing: rms(total) = 0.12510E-01 rms(broyden)= 0.12508E-01 rms(prec ) = 0.13236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 6.0624 3.9020 2.8276 2.3932 1.5718 1.0700 1.0700 1.1649 1.1649 1.0036 1.0036 0.8926 0.8926 0.6805 0.6271 0.6271 0.4042 0.4895 0.3160 0.4632 0.4632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22672.66861579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52420453 PAW double counting = 18938.40339519 -18793.96556492 entropy T*S EENTRO = 0.04495705 eigenvalues EBANDS = -2147.97133883 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45256187 eV energy without entropy = -383.49751892 energy(sigma->0) = -383.46754756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.9896579E-03 (-0.1272215E-04) number of electron 183.9999990 magnetization augmentation part 6.1619925 magnetization Broyden mixing: rms(total) = 0.11448E-01 rms(broyden)= 0.11447E-01 rms(prec ) = 0.12112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4875 6.2038 5.5484 2.9019 2.3966 1.6583 1.0257 1.0257 1.1096 1.1096 1.1606 1.1606 0.9023 0.9023 0.9487 0.9487 0.6594 0.6594 0.6073 0.6073 0.4043 0.4696 0.3160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22672.46419575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52125130 PAW double counting = 18939.95482904 -18795.51698142 entropy T*S EENTRO = 0.04359158 eigenvalues EBANDS = -2148.17244717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45355153 eV energy without entropy = -383.49714311 energy(sigma->0) = -383.46808206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.2049888E-02 (-0.1302647E-03) number of electron 183.9999990 magnetization augmentation part 6.1619350 magnetization Broyden mixing: rms(total) = 0.11468E-01 rms(broyden)= 0.11464E-01 rms(prec ) = 0.12324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 6.4773 2.3928 2.3928 2.9697 2.4399 1.7299 1.0060 1.0060 1.1614 1.1614 1.0460 1.0460 0.9701 0.9701 0.8899 0.8899 0.6659 0.6659 0.6414 0.6414 0.4042 0.4764 0.3160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22671.55740810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51372475 PAW double counting = 18942.71727555 -18798.27872757 entropy T*S EENTRO = 0.04050015 eigenvalues EBANDS = -2149.07136708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45560142 eV energy without entropy = -383.49610157 energy(sigma->0) = -383.46910147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.3215558E-03 (-0.2286733E-03) number of electron 183.9999990 magnetization augmentation part 6.1621214 magnetization Broyden mixing: rms(total) = 0.12572E-01 rms(broyden)= 0.12564E-01 rms(prec ) = 0.13303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 6.5009 2.9302 2.9302 3.0116 2.4653 1.7506 1.0391 1.0391 1.1107 1.1107 1.1250 1.1250 0.9943 0.9943 0.8826 0.8826 0.6789 0.6789 0.5961 0.5961 0.3160 0.4042 0.4683 0.4683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22673.35407814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52167046 PAW double counting = 18946.05847907 -18801.62102040 entropy T*S EENTRO = 0.04601650 eigenvalues EBANDS = -2147.28739136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45592298 eV energy without entropy = -383.50193948 energy(sigma->0) = -383.47126181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.3109262E-04 (-0.2090335E-03) number of electron 183.9999990 magnetization augmentation part 6.1617632 magnetization Broyden mixing: rms(total) = 0.10121E-01 rms(broyden)= 0.10115E-01 rms(prec ) = 0.10963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 6.6482 3.3344 3.3344 3.0943 2.4259 1.0520 1.0520 1.3621 1.2834 1.2834 1.1804 1.1804 0.9592 0.9592 0.8654 0.8654 0.7168 0.7168 0.5990 0.5611 0.5611 0.3160 0.4043 0.4734 0.4734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22673.65773877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52375459 PAW double counting = 18950.77985235 -18806.34379239 entropy T*S EENTRO = 0.04826474 eigenvalues EBANDS = -2146.98663328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45589188 eV energy without entropy = -383.50415662 energy(sigma->0) = -383.47198013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.1955105E-03 (-0.7510406E-04) number of electron 183.9999990 magnetization augmentation part 6.1615233 magnetization Broyden mixing: rms(total) = 0.87899E-02 rms(broyden)= 0.87837E-02 rms(prec ) = 0.97490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 6.7662 4.0554 4.0554 3.1930 2.3984 1.8780 1.0541 1.0541 1.2361 1.2361 1.1342 1.1342 0.8149 0.8149 0.9044 0.9044 0.7681 0.7681 0.6327 0.6327 0.6014 0.6014 0.3160 0.4042 0.4534 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22673.99978075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52398259 PAW double counting = 18953.37230092 -18808.93736167 entropy T*S EENTRO = 0.05014051 eigenvalues EBANDS = -2146.64576989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45608739 eV energy without entropy = -383.50622790 energy(sigma->0) = -383.47280090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.1094076E-02 (-0.3525068E-03) number of electron 183.9999990 magnetization augmentation part 6.1613925 magnetization Broyden mixing: rms(total) = 0.11001E-01 rms(broyden)= 0.10970E-01 rms(prec ) = 0.12226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 6.7973 3.7943 3.7943 3.2119 2.3973 1.8303 1.0482 1.0482 1.2374 1.2374 1.1490 1.1490 0.8274 0.8274 0.8925 0.8925 0.7774 0.7774 0.6445 0.6445 0.5916 0.5916 0.3160 0.4042 0.4715 0.4715 0.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22675.41397048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52743286 PAW double counting = 18957.65728655 -18813.22425855 entropy T*S EENTRO = 0.05628035 eigenvalues EBANDS = -2145.23816494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45499332 eV energy without entropy = -383.51127367 energy(sigma->0) = -383.47375343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5681579E-03 (-0.1342754E-03) number of electron 183.9999990 magnetization augmentation part 6.1612370 magnetization Broyden mixing: rms(total) = 0.10360E-01 rms(broyden)= 0.10359E-01 rms(prec ) = 0.11691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 6.8212 3.7374 3.7374 3.2097 2.4069 1.8066 1.0420 1.0420 1.2476 1.2476 0.4245 1.1428 1.1428 0.8045 0.8045 0.9146 0.9146 0.7711 0.7711 0.6370 0.6370 0.5626 0.5626 0.3160 0.4042 0.4907 0.4907 0.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22675.13000840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52621166 PAW double counting = 18956.41081791 -18811.97718558 entropy T*S EENTRO = 0.05545302 eigenvalues EBANDS = -2145.52125099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45556147 eV energy without entropy = -383.51101450 energy(sigma->0) = -383.47404582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1344655E-03 (-0.1642183E-04) number of electron 183.9999990 magnetization augmentation part 6.1614664 magnetization Broyden mixing: rms(total) = 0.10868E-01 rms(broyden)= 0.10868E-01 rms(prec ) = 0.12185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 6.8432 3.5899 3.5899 3.2324 2.3910 1.8538 1.0341 1.0341 1.2399 1.2399 1.1390 1.1390 0.9167 0.9167 0.8158 0.8158 0.7874 0.7874 0.4592 0.4592 0.6579 0.6579 0.5549 0.5549 0.4042 0.4896 0.4896 0.3160 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22675.10999641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52612257 PAW double counting = 18955.47417683 -18811.04020846 entropy T*S EENTRO = 0.05520818 eigenvalues EBANDS = -2145.54139953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45569594 eV energy without entropy = -383.51090412 energy(sigma->0) = -383.47409867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4878576E-03 (-0.2547762E-04) number of electron 183.9999990 magnetization augmentation part 6.1615266 magnetization Broyden mixing: rms(total) = 0.10564E-01 rms(broyden)= 0.10563E-01 rms(prec ) = 0.11810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3780 6.9578 3.9614 3.9614 3.2722 2.3769 2.0016 0.8587 0.8587 1.0218 1.0218 1.2338 1.2338 1.1343 1.1343 0.8556 0.8556 0.9193 0.9193 0.8063 0.8063 0.6905 0.6905 0.5971 0.5971 0.3160 0.4725 0.4725 0.4042 0.4641 0.4432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22674.84614739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52395628 PAW double counting = 18953.81551422 -18809.38071399 entropy T*S EENTRO = 0.05401277 eigenvalues EBANDS = -2145.80320657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45618380 eV energy without entropy = -383.51019657 energy(sigma->0) = -383.47418806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.8278922E-04 (-0.7380069E-04) number of electron 183.9999990 magnetization augmentation part 6.1615822 magnetization Broyden mixing: rms(total) = 0.10738E-01 rms(broyden)= 0.10736E-01 rms(prec ) = 0.12027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4199 7.0549 4.5340 4.5340 3.3264 2.2665 2.1976 1.1486 1.1486 0.8987 0.8987 1.2919 1.2919 0.9219 0.9219 1.1155 1.1155 0.8478 0.8478 0.8140 0.8140 0.7615 0.7615 0.6710 0.6710 0.3160 0.5262 0.5262 0.4042 0.5073 0.5073 0.3755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22675.18063115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52224974 PAW double counting = 18957.32412548 -18812.89002096 entropy T*S EENTRO = 0.05599592 eigenvalues EBANDS = -2145.46838651 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45626659 eV energy without entropy = -383.51226251 energy(sigma->0) = -383.47493189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1706353E-03 (-0.2939691E-03) number of electron 183.9999990 magnetization augmentation part 6.1612508 magnetization Broyden mixing: rms(total) = 0.12372E-01 rms(broyden)= 0.12368E-01 rms(prec ) = 0.13052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 7.1161 4.3535 4.3535 3.3623 2.3260 2.0423 1.1957 1.1957 1.3236 1.3236 0.8915 0.8915 1.1295 1.1295 0.7347 0.7347 0.7332 0.7332 0.8263 0.8263 0.8152 0.8152 0.6781 0.6781 0.5626 0.5626 0.5878 0.3160 0.4042 0.4747 0.4018 0.4018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22675.39186720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52207373 PAW double counting = 18962.62735744 -18818.19475897 entropy T*S EENTRO = 0.05727120 eigenvalues EBANDS = -2145.25691430 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45643722 eV energy without entropy = -383.51370842 energy(sigma->0) = -383.47552762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1653533E-03 (-0.6543837E-04) number of electron 183.9999990 magnetization augmentation part 6.1613078 magnetization Broyden mixing: rms(total) = 0.11880E-01 rms(broyden)= 0.11879E-01 rms(prec ) = 0.12808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 7.1084 4.3862 4.3862 3.3513 2.3127 1.9731 1.2426 1.2426 1.4008 1.4008 0.9176 0.9176 1.1144 1.1144 0.6347 0.6347 0.7635 0.7635 0.8380 0.8380 0.8308 0.8308 0.6353 0.6353 0.6321 0.5445 0.5445 0.4804 0.4042 0.3160 0.4179 0.4179 0.3330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22675.27741195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52218339 PAW double counting = 18960.78855281 -18816.35527499 entropy T*S EENTRO = 0.05701922 eigenvalues EBANDS = -2145.37207195 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45660258 eV energy without entropy = -383.51362180 energy(sigma->0) = -383.47560898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2929489E-04 (-0.8031369E-05) number of electron 183.9999990 magnetization augmentation part 6.1613898 magnetization Broyden mixing: rms(total) = 0.10948E-01 rms(broyden)= 0.10948E-01 rms(prec ) = 0.11910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 7.1099 4.4774 4.4774 3.3618 2.3146 1.9417 1.2939 1.2939 1.3953 1.3953 0.9535 0.9535 1.1096 1.1096 0.6009 0.6009 0.7892 0.7892 0.8295 0.8295 0.8364 0.8364 0.6353 0.6354 0.6354 0.5488 0.5488 0.5054 0.5054 0.4794 0.4042 0.3160 0.3950 0.3950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22675.30415219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52209122 PAW double counting = 18959.93346614 -18815.50001062 entropy T*S EENTRO = 0.05709256 eigenvalues EBANDS = -2145.34546129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45657328 eV energy without entropy = -383.51366584 energy(sigma->0) = -383.47560413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) : 0.2832720E-04 (-0.6493210E-06) number of electron 183.9999990 magnetization augmentation part 6.1613704 magnetization Broyden mixing: rms(total) = 0.10804E-01 rms(broyden)= 0.10804E-01 rms(prec ) = 0.11732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 7.1129 4.5514 4.5514 3.3698 2.3106 1.9602 1.3559 1.3559 1.3725 1.3725 0.9764 0.9764 0.6654 0.6654 1.1135 1.1135 0.7822 0.7822 0.8451 0.8451 0.8148 0.8148 0.6406 0.6401 0.6401 0.5937 0.5937 0.5192 0.5192 0.4841 0.4042 0.3160 0.4347 0.4347 0.3700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22675.33410881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52222727 PAW double counting = 18959.79022162 -18815.35688957 entropy T*S EENTRO = 0.05720675 eigenvalues EBANDS = -2145.31560311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45654495 eV energy without entropy = -383.51375171 energy(sigma->0) = -383.47561387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.3110121E-05 (-0.4400768E-06) number of electron 183.9999990 magnetization augmentation part 6.1613704 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16329.93869529 -Hartree energ DENC = -22675.33934504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52226740 PAW double counting = 18959.78032134 -18815.34701497 entropy T*S EENTRO = 0.05724943 eigenvalues EBANDS = -2145.31042711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45654806 eV energy without entropy = -383.51379749 energy(sigma->0) = -383.47563121 -------------------------------------------------------------------------------------------------------- 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 -57.0607 2 -57.1193 3 -57.1153 4 -58.0040 5 -57.9073 6 -58.3512 7 -92.7661 8 -92.8348 9 -93.1364 10 -92.9855 11 -92.9532 12 -93.6119 13 -93.9423 14 -93.4109 15 -93.0366 16 -93.1435 17 -79.0130 18 -79.6526 19 -79.7957 20 -79.4671 21 -80.0843 22 -80.1654 23 -80.9471 24 -80.6082 25 -72.1831 26 -72.3697 27 -72.5341 28 -72.1786 29 -72.6317 30 -72.4174 31 -41.2138 32 -41.1285 33 -43.1603 34 -40.9731 35 -40.9461 36 -40.9988 37 -40.9790 38 -41.0143 39 -41.0177 40 -44.1572 41 -43.7878 42 -39.9008 43 -39.8126 44 -39.9977 45 -39.9871 46 -39.9079 47 -39.9751 48 -43.0408 49 -43.0660 50 -43.1851 51 -43.2034 52 -42.1395 53 -42.0616 54 -44.0427 55 -41.7135 56 -41.6436 57 -41.7478 58 -42.1605 59 -42.1303 60 -42.1126 61 -45.2307 62 -45.0209 63 -40.1541 64 -40.1277 65 -40.1011 66 -40.0635 67 -40.0867 68 -40.0767 69 -43.3866 70 -43.3467 71 -43.1239 72 -43.1425 E-fermi : -5.3691 XC(G=0): -1.0906 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4608 2.00000 2 -24.8987 2.00000 3 -24.6466 2.00000 4 -24.3123 2.00000 5 -24.0776 2.00000 6 -23.8860 2.00000 7 -23.7355 2.00000 8 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0.5477 0.00000 112 0.5733 0.00000 113 0.5784 0.00000 114 0.6175 0.00000 115 0.6707 0.00000 116 0.6918 0.00000 117 0.7051 0.00000 118 0.7458 0.00000 119 0.7983 0.00000 120 0.8385 0.00000 121 0.8451 0.00000 122 0.8631 0.00000 123 0.9209 0.00000 124 0.9450 0.00000 125 0.9647 0.00000 126 0.9862 0.00000 127 1.0062 0.00000 128 1.0451 0.00000 129 1.0529 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 10.148 13.494 0.001 -0.003 -0.002 -0.002 0.010 0.005 13.494 17.942 0.001 -0.004 -0.002 -0.003 0.013 0.007 0.001 0.001 -4.289 -0.002 0.001 8.392 0.004 -0.002 -0.003 -0.004 -0.002 -4.284 -0.002 0.004 8.383 0.004 -0.002 -0.002 0.001 -0.002 -4.282 -0.002 0.004 8.380 -0.002 -0.003 8.392 0.004 -0.002 -18.555 -0.008 0.004 0.010 0.013 0.004 8.383 0.004 -0.008 -18.538 -0.007 0.005 0.007 -0.002 0.004 8.380 0.004 -0.007 -18.533 total augmentation occupancy for first ion, spin component: 1 7.299 -3.100 0.056 -0.172 -0.110 0.008 -0.027 -0.017 -3.100 1.342 -0.041 0.140 0.086 -0.004 0.015 0.010 0.056 -0.041 1.589 -0.004 0.002 0.139 0.004 -0.003 -0.172 0.140 -0.004 1.601 -0.012 0.004 0.130 0.003 -0.110 0.086 0.002 -0.012 1.604 -0.003 0.003 0.127 0.008 -0.004 0.139 0.004 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.004 0.130 0.003 0.001 0.011 0.000 -0.017 0.010 -0.003 0.003 0.127 -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 4637.45426 5743.81304 5948.65898 1644.13063 977.92145 -2194.87107 Hartree 6378.11757 7817.32939 8483.03071 1381.97788 806.09648 -2014.12142 E(xc) -723.23039 -724.00960 -725.27436 0.72509 0.39682 -0.19876 Local -12949.80744-15538.38567-16467.53890 -3000.66253 -1756.39398 4213.62867 n-local -65.76386 -62.67595 -66.53803 0.58018 0.56428 0.54452 augment 8.22746 9.73900 13.53355 -1.34482 -1.12415 -0.13476 Kinetic 2693.65406 2730.64010 2789.78949 -23.92699 -27.38465 -4.73898 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.5855888 -10.7869473 -11.5758140 1.4794418 0.0762432 0.1081921 in kB -1.5284040 -1.9202892 -2.0607230 0.2633698 0.0135728 0.0192603 external PRESSURE = -1.8364720 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 ----------------------------------------------------------------------------------------------- 0.119E+03 -.325E+02 0.113E+03 -.117E+03 0.319E+02 -.110E+03 -.169E+01 0.637E+00 -.308E+01 0.120E-01 -.119E-01 -.681E-01 0.184E+01 0.155E+03 -.771E+02 -.297E+01 -.152E+03 0.761E+02 0.111E+01 -.308E+01 0.930E+00 -.307E-01 -.983E-01 0.603E-02 0.397E+02 0.135E+03 0.273E+02 -.408E+02 -.133E+03 -.267E+02 0.103E+01 -.266E+01 -.507E+00 0.287E-01 -.129E-01 -.223E-01 -.191E+03 -.192E+02 0.561E+02 0.188E+03 0.194E+02 -.539E+02 0.300E+01 -.272E+00 -.217E+01 0.100E-01 0.697E-02 -.260E-03 -.113E+03 0.574E+02 -.177E+03 0.112E+03 -.566E+02 0.175E+03 0.800E+00 -.809E+00 0.265E+01 0.100E-01 -.138E-02 0.478E-02 -.129E+03 -.974E+02 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0.195E-02 0.186E-02 ----------------------------------------------------------------------------------------------- -.103E+03 -.582E+02 0.655E+01 -.924E-13 -.242E-12 -.497E-12 0.103E+03 0.588E+02 -.626E+01 -.666E+00 -.574E+00 -.287E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.03158 11.41588 6.18188 -0.128311 -0.010339 0.036250 10.89764 9.17892 8.36207 -0.046982 0.050706 -0.031180 13.78043 9.99583 5.89723 0.014084 -0.073707 0.004762 18.70766 12.44060 5.26204 0.088438 0.003416 -0.008956 17.73603 10.54760 7.55014 0.019415 0.004426 -0.013351 19.07038 14.54825 7.56947 -0.000231 0.001580 0.002381 10.33099 10.88360 7.83952 0.164705 0.011330 0.042044 12.87934 11.62192 6.11458 -0.103078 -0.058648 0.042854 7.16901 10.93831 8.35482 0.112322 0.083255 -0.058984 5.90473 9.21065 10.48027 0.037449 -0.023245 0.034268 6.59457 8.02261 7.74148 0.021134 -0.031654 -0.004099 17.43424 11.19038 5.82580 -0.019818 0.016572 -0.017551 18.52835 14.20712 5.81173 0.064656 0.015559 0.002347 17.23293 8.69058 3.72423 -0.003918 -0.022114 -0.005972 16.29894 6.00268 4.72215 0.007670 0.022425 0.006534 19.24509 6.62139 4.74897 0.010863 0.013898 -0.008237 10.72386 12.01846 8.98115 -0.003311 -0.000143 -0.013054 8.68177 10.84643 7.73650 -0.189611 -0.017446 0.017977 13.26138 12.33348 7.59622 0.019963 -0.028257 0.013198 13.24757 12.67264 4.87489 0.000124 -0.023762 -0.011441 15.96009 11.95844 5.74549 -0.012282 0.296631 0.002365 17.42526 9.90157 4.81631 0.010798 0.093281 0.047342 16.88112 14.50586 5.63904 0.032381 0.033566 0.003225 19.36030 15.19405 4.76406 -0.008389 0.014469 0.000548 6.57827 9.37621 8.86818 -0.011581 -0.015386 -0.003689 6.41235 8.44687 6.08496 -0.015553 0.006995 0.004905 4.39125 9.99108 10.78256 -0.008517 0.010636 -0.019977 17.60926 7.12921 4.36929 -0.034529 0.004422 0.009018 20.47638 7.54585 3.98142 -0.000230 0.006374 -0.003465 15.58308 5.14048 3.41750 0.001066 0.001049 0.010194 10.73007 10.70126 5.39731 0.015246 -0.003127 -0.010854 10.56195 12.38224 5.92614 0.012812 0.003035 -0.001534 11.62041 12.38534 8.83640 -0.034183 -0.015677 -0.004644 10.63725 8.40732 7.62206 0.005507 -0.026409 0.000345 10.42628 8.90238 9.31738 -0.004134 -0.014003 0.011937 11.98755 9.15424 8.51076 0.005830 -0.006873 0.005507 14.85565 10.19146 5.85057 -0.140375 -0.116311 0.021750 13.50822 9.52217 4.94208 -0.130923 -0.096946 0.054496 13.60537 9.29175 6.72381 -0.153106 -0.038699 -0.073965 14.18751 12.61075 7.69507 -0.005000 -0.070395 0.007732 14.20177 12.68368 4.67733 -0.087507 -0.120588 -0.097448 7.11695 11.82242 9.55865 -0.005187 -0.000800 0.004357 6.30216 11.50121 7.28035 -0.009495 -0.009106 0.004822 5.70383 7.74908 10.69388 0.000944 0.004003 -0.000897 6.85099 9.79455 11.47043 0.008399 0.005347 -0.008488 7.89296 7.29182 7.82902 -0.001230 0.005526 0.006902 5.46729 7.12970 8.14077 -0.010152 0.008780 -0.002553 7.22269 8.73984 5.54490 0.007794 -0.000372 -0.006542 5.57242 8.91474 5.75268 0.000285 0.005569 -0.003468 4.36855 10.98355 11.00692 0.001446 0.004236 0.001507 3.55049 9.71611 10.27867 0.002303 0.000433 0.003626 19.70534 12.07281 5.54371 0.150167 0.031808 -0.025876 18.67393 12.45310 4.15806 0.030807 0.000672 -0.012214 16.02352 12.94077 5.67784 0.297256 0.033026 0.037142 18.69806 10.01645 7.59119 0.030454 -0.033993 0.051924 16.94949 9.83900 7.85165 0.003189 0.020030 -0.029470 17.76139 11.35930 8.29259 0.004727 0.003105 0.004100 18.91278 15.60374 7.84194 -0.001014 -0.001020 0.001202 20.13815 14.32017 7.70974 -0.003096 -0.001037 -0.000094 18.50146 13.93724 8.28608 -0.001326 -0.000861 0.002139 16.56651 15.42203 5.59472 -0.011456 0.023335 -0.005589 19.89634 15.90888 5.13946 -0.001504 0.007242 -0.004909 15.80356 8.65174 3.29303 0.011016 0.002740 0.003217 18.11047 9.01216 2.56279 0.000124 0.005765 -0.002396 16.89886 4.98778 5.63983 -0.006699 0.008471 -0.003016 15.19496 6.76358 5.37178 0.007108 -0.005903 -0.008286 19.52405 6.74342 6.21171 0.001256 0.002462 0.000540 19.35977 5.19263 4.32677 0.003403 0.011519 0.004439 20.87541 8.36152 4.43636 0.001031 -0.007035 -0.006372 20.56661 7.60438 2.97062 -0.005459 0.002664 0.016294 14.91747 5.60437 2.80455 -0.020260 0.005773 -0.009838 16.10534 4.43108 2.90970 0.012273 -0.012276 -0.005781 ----------------------------------------------------------------------------------- total drift: -0.017351 0.003481 0.004225 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4565480636 eV energy without entropy= -383.5137974932 energy(sigma->0) = -383.47563121 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.496 0.013 2.180 2 0.672 1.505 0.017 2.194 3 0.673 1.509 0.017 2.199 4 0.672 1.499 0.013 2.184 5 0.672 1.507 0.017 2.196 6 0.671 1.505 0.017 2.194 7 0.667 0.959 0.333 1.959 8 0.674 0.958 0.313 1.945 9 0.673 0.965 0.275 1.913 10 0.679 0.981 0.235 1.895 11 0.680 0.981 0.236 1.896 12 0.665 0.962 0.339 1.966 13 0.672 0.959 0.317 1.948 14 0.672 0.964 0.277 1.913 15 0.678 0.981 0.236 1.896 16 0.679 0.979 0.239 1.896 17 1.244 2.951 0.011 4.205 18 1.233 2.980 0.004 4.217 19 1.244 2.943 0.010 4.197 20 1.248 2.938 0.011 4.196 21 1.244 2.957 0.010 4.211 22 1.230 2.989 0.004 4.223 23 1.240 2.958 0.010 4.207 24 1.245 2.945 0.010 4.201 25 0.977 2.186 0.006 3.169 26 0.962 2.238 0.014 3.214 27 0.965 2.228 0.014 3.207 28 0.974 2.197 0.006 3.177 29 0.959 2.244 0.014 3.217 30 0.963 2.238 0.014 3.215 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.150 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 0.163 0.002 0.000 0.165 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 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 0.160 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 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.162 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 0.163 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 0.151 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 33.09 55.81 3.04 91.94 total amount of memory used by VASP MPI-rank0 1508453. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7975. 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): 327.285 User time (sec): 320.739 System time (sec): 6.546 Elapsed time (sec): 327.371 Maximum memory used (kb): 2967216. Average memory used (kb): N/A Minor page faults: 299698 Major page faults: 0 Voluntary context switches: 3739