vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 06:43:36 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.325 0.509 0.505- 31 1.12 32 1.28 8 1.60 7 1.64 2 0.384 0.368 0.478- 36 1.07 34 1.07 35 1.09 7 1.98 3 0.255 0.437 0.413- 37 1.10 39 1.14 38 1.16 8 1.87 4 0.889 0.765 0.308- 5 0.166 0.789 0.654- 6 0.492 0.778 0.284- 59 1.25 60 1.28 58 1.29 7 0.365 0.462 0.465- 1 1.64 17 1.92 2 1.98 9 2.16 8 2.60 8 0.289 0.516 0.428- 1 1.60 20 1.66 19 1.83 3 1.87 7 2.60 9 0.426 0.519 0.489- 42 1.11 7 2.16 10 0.180 0.192 0.709- 11 0.447 0.360 0.714- 26 2.15 12 0.908 0.744 0.639- 13 0.601 0.802 0.218- 44 1.49 14 0.552 0.411 0.279- 64 1.28 15 0.460 0.341 0.209- 28 1.02 65 1.57 66 1.70 16 0.469 0.371 0.437- 29 1.43 69 1.57 17 0.385 0.447 0.344- 7 1.92 18 0.357 0.563 0.582- 32 0.91 19 0.315 0.579 0.357- 8 1.83 20 0.251 0.551 0.495- 41 1.10 8 1.66 21 0.343 0.698 0.665- 22 0.682 0.511 0.258- 23 0.559 0.736 0.123- 24 0.614 0.945 0.199- 25 0.332 0.301 0.489- 26 0.438 0.422 0.829- 49 1.27 48 1.28 11 2.15 27 0.398 0.840 0.558- 28 0.472 0.383 0.239- 15 1.02 29 0.514 0.386 0.417- 16 1.43 30 0.475 0.249 0.095- 72 0.72 71 1.09 31 0.321 0.479 0.568- 1 1.12 32 0.352 0.556 0.523- 18 0.91 1 1.28 33 0.375 0.523 0.322- 34 0.375 0.335 0.532- 2 1.07 35 0.413 0.340 0.455- 2 1.09 36 0.358 0.362 0.431- 2 1.07 37 0.229 0.452 0.366- 3 1.10 38 0.237 0.432 0.481- 3 1.16 39 0.270 0.386 0.397- 3 1.14 40 0.280 0.572 0.300- 41 0.218 0.529 0.510- 20 1.10 42 0.416 0.517 0.418- 9 1.11 43 0.494 0.563 0.611- 44 0.567 0.856 0.215- 13 1.49 45 0.422 0.790 0.926- 46 0.422 0.257 0.711- 47 0.529 0.368 0.696- 48 0.427 0.465 0.770- 26 1.28 49 0.456 0.478 0.817- 26 1.27 50 0.062 0.392 0.037- 51 0.782 0.898 0.613- 52 0.650 0.685 0.304- 53 0.948 0.894 0.412- 54 0.392 0.569 0.214- 55 0.062 0.104 0.823- 56 0.857 0.001 0.958- 57 0.731 0.267 0.836- 58 0.482 0.836 0.251- 6 1.29 59 0.485 0.804 0.358- 6 1.25 60 0.450 0.776 0.272- 6 1.28 61 0.521 0.769 0.053- 62 0.587 0.896 0.331- 63 0.530 0.418 0.127- 64 0.586 0.387 0.320- 14 1.28 65 0.413 0.306 0.221- 15 1.57 66 0.442 0.389 0.122- 15 1.70 67 0.446 0.435 0.586- 68 0.430 0.290 0.392- 69 0.484 0.434 0.491- 16 1.57 70 0.545 0.373 0.516- 71 0.498 0.288 0.078- 30 1.09 72 0.482 0.224 0.127- 30 0.72 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.325006370 0.508553100 0.505273580 0.384216810 0.367707540 0.478016320 0.255382880 0.437208620 0.412689800 0.888580230 0.765224610 0.307598010 0.166016540 0.788856490 0.653791610 0.492379680 0.778406430 0.283852440 0.365457110 0.462245870 0.464630420 0.288571280 0.515654650 0.427906490 0.425774770 0.518513380 0.488825360 0.180313540 0.191561640 0.709105860 0.447233870 0.359561000 0.713688280 0.908180700 0.743866740 0.639357630 0.601121680 0.802193590 0.218371270 0.552017840 0.411298120 0.279363850 0.459743700 0.340788440 0.208640340 0.468631920 0.370586120 0.436903430 0.384848850 0.446789320 0.344469350 0.356839370 0.563417800 0.582265180 0.315343160 0.578519600 0.357386710 0.251307940 0.551015410 0.495059640 0.343106320 0.698394930 0.665328270 0.681860090 0.510999050 0.258165250 0.558681510 0.736479600 0.123080090 0.613556270 0.945258820 0.199011680 0.331850100 0.300661140 0.488737090 0.437519250 0.421726180 0.829164510 0.397776870 0.840226490 0.557762450 0.472095850 0.382742320 0.238704390 0.514075080 0.386311420 0.417130120 0.475151090 0.248527080 0.095088370 0.321424640 0.478821670 0.568059310 0.351982580 0.556390490 0.522921450 0.374814560 0.522816190 0.322285310 0.375060460 0.335401400 0.532222860 0.413366680 0.339922180 0.455358050 0.357732560 0.361683580 0.430598310 0.228979490 0.452488900 0.366183020 0.236994060 0.431592530 0.480635980 0.269823440 0.385521810 0.397104520 0.279839310 0.571947460 0.299672800 0.218380280 0.529065440 0.510106540 0.415752260 0.516811040 0.417631570 0.494097490 0.562862170 0.611384010 0.566832200 0.856239940 0.215384240 0.422325170 0.790051380 0.925664990 0.421535310 0.256842460 0.710634800 0.529360950 0.367991870 0.696383670 0.426816430 0.465211380 0.769982290 0.456492760 0.477690310 0.817014260 0.061956370 0.391758360 0.037208310 0.781641680 0.898164140 0.612853940 0.649839530 0.684721620 0.303741500 0.947811340 0.893522470 0.411772320 0.391813520 0.568761990 0.214243950 0.061847360 0.104485650 0.823433880 0.857142470 0.000576050 0.958471460 0.730869690 0.267085280 0.836108210 0.482052090 0.835718090 0.250824050 0.484574610 0.804463890 0.357790430 0.450233670 0.775847300 0.271624580 0.521207490 0.769348110 0.052607280 0.587209960 0.896287720 0.330913960 0.530185650 0.418334940 0.126725890 0.585934220 0.386519010 0.319682580 0.413210150 0.305898580 0.221390740 0.441816340 0.388964220 0.122303450 0.445531940 0.434956990 0.585784080 0.429864840 0.290397940 0.392102700 0.483500120 0.434035700 0.491339970 0.544975410 0.372806600 0.515805380 0.498451090 0.288484430 0.077556240 0.481756880 0.223515930 0.126926200 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) 0.32500637 0.50855310 0.50527358 0.38421681 0.36770754 0.47801632 0.25538288 0.43720862 0.41268980 0.88858023 0.76522461 0.30759801 0.16601654 0.78885649 0.65379161 0.49237968 0.77840643 0.28385244 0.36545711 0.46224587 0.46463042 0.28857128 0.51565465 0.42790649 0.42577477 0.51851338 0.48882536 0.18031354 0.19156164 0.70910586 0.44723387 0.35956100 0.71368828 0.90818070 0.74386674 0.63935763 0.60112168 0.80219359 0.21837127 0.55201784 0.41129812 0.27936385 0.45974370 0.34078844 0.20864034 0.46863192 0.37058612 0.43690343 0.38484885 0.44678932 0.34446935 0.35683937 0.56341780 0.58226518 0.31534316 0.57851960 0.35738671 0.25130794 0.55101541 0.49505964 0.34310632 0.69839493 0.66532827 0.68186009 0.51099905 0.25816525 0.55868151 0.73647960 0.12308009 0.61355627 0.94525882 0.19901168 0.33185010 0.30066114 0.48873709 0.43751925 0.42172618 0.82916451 0.39777687 0.84022649 0.55776245 0.47209585 0.38274232 0.23870439 0.51407508 0.38631142 0.41713012 0.47515109 0.24852708 0.09508837 0.32142464 0.47882167 0.56805931 0.35198258 0.55639049 0.52292145 0.37481456 0.52281619 0.32228531 0.37506046 0.33540140 0.53222286 0.41336668 0.33992218 0.45535805 0.35773256 0.36168358 0.43059831 0.22897949 0.45248890 0.36618302 0.23699406 0.43159253 0.48063598 0.26982344 0.38552181 0.39710452 0.27983931 0.57194746 0.29967280 0.21838028 0.52906544 0.51010654 0.41575226 0.51681104 0.41763157 0.49409749 0.56286217 0.61138401 0.56683220 0.85623994 0.21538424 0.42232517 0.79005138 0.92566499 0.42153531 0.25684246 0.71063480 0.52936095 0.36799187 0.69638367 0.42681643 0.46521138 0.76998229 0.45649276 0.47769031 0.81701426 0.06195637 0.39175836 0.03720831 0.78164168 0.89816414 0.61285394 0.64983953 0.68472162 0.30374150 0.94781134 0.89352247 0.41177232 0.39181352 0.56876199 0.21424395 0.06184736 0.10448565 0.82343388 0.85714247 0.00057605 0.95847146 0.73086969 0.26708528 0.83610821 0.48205209 0.83571809 0.25082405 0.48457461 0.80446389 0.35779043 0.45023367 0.77584730 0.27162458 0.52120749 0.76934811 0.05260728 0.58720996 0.89628772 0.33091396 0.53018565 0.41833494 0.12672589 0.58593422 0.38651901 0.31968258 0.41321015 0.30589858 0.22139074 0.44181634 0.38896422 0.12230345 0.44553194 0.43495699 0.58578408 0.42986484 0.29039794 0.39210270 0.48350012 0.43403570 0.49133997 0.54497541 0.37280660 0.51580538 0.49845109 0.28848443 0.07755624 0.48175688 0.22351593 0.12692620 position of ions in cartesian coordinates (Angst): 9.75019110 10.17106200 7.57910370 11.52650430 7.35415080 7.17024480 7.66148640 8.74417240 6.19034700 26.65740690 15.30449220 4.61397015 4.98049620 15.77712980 9.80687415 14.77139040 15.56812860 4.25778660 10.96371330 9.24491740 6.96945630 8.65713840 10.31309300 6.41859735 12.77324310 10.37026760 7.33238040 5.40940620 3.83123280 10.63658790 13.41701610 7.19122000 10.70532420 27.24542100 14.87733480 9.59036445 18.03365040 16.04387180 3.27556905 16.56053520 8.22596240 4.19045775 13.79231100 6.81576880 3.12960510 14.05895760 7.41172240 6.55355145 11.54546550 8.93578640 5.16704025 10.70518110 11.26835600 8.73397770 9.46029480 11.57039200 5.36080065 7.53923820 11.02030820 7.42589460 10.29318960 13.96789860 9.97992405 20.45580270 10.21998100 3.87247875 16.76044530 14.72959200 1.84620135 18.40668810 18.90517640 2.98517520 9.95550300 6.01322280 7.33105635 13.12557750 8.43452360 12.43746765 11.93330610 16.80452980 8.36643675 14.16287550 7.65484640 3.58056585 15.42225240 7.72622840 6.25695180 14.25453270 4.97054160 1.42632555 9.64273920 9.57643340 8.52088965 10.55947740 11.12780980 7.84382175 11.24443680 10.45632380 4.83427965 11.25181380 6.70802800 7.98334290 12.40100040 6.79844360 6.83037075 10.73197680 7.23367160 6.45897465 6.86938470 9.04977800 5.49274530 7.10982180 8.63185060 7.20953970 8.09470320 7.71043620 5.95656780 8.39517930 11.43894920 4.49509200 6.55140840 10.58130880 7.65159810 12.47256780 10.33622080 6.26447355 14.82292470 11.25724340 9.17076015 17.00496600 17.12479880 3.23076360 12.66975510 15.80102760 13.88497485 12.64605930 5.13684920 10.65952200 15.88082850 7.35983740 10.44575505 12.80449290 9.30422760 11.54973435 13.69478280 9.55380620 12.25521390 1.85869110 7.83516720 0.55812465 23.44925040 17.96328280 9.19280910 19.49518590 13.69443240 4.55612250 28.43434020 17.87044940 6.17658480 11.75440560 11.37523980 3.21365925 1.85542080 2.08971300 12.35150820 25.71427410 0.01152100 14.37707190 21.92609070 5.34170560 12.54162315 14.46156270 16.71436180 3.76236075 14.53723830 16.08927780 5.36685645 13.50701010 15.51694600 4.07436870 15.63622470 15.38696220 0.78910920 17.61629880 17.92575440 4.96370940 15.90556950 8.36669880 1.90088835 17.57802660 7.73038020 4.79523870 12.39630450 6.11797160 3.32086110 13.25449020 7.77928440 1.83455175 13.36595820 8.69913980 8.78676120 12.89594520 5.80795880 5.88154050 14.50500360 8.68071400 7.37009955 16.34926230 7.45613200 7.73708070 14.95353270 5.76968860 1.16334360 14.45270640 4.47031860 1.90389300 -------------------------------------------------------------------------------------------------------- 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 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1425 (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 : 312 total energy-change (2. order) : 0.1331150E+04 (-0.4112585E+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 = 11127.24866885 -Hartree energ DENC = -16944.84207732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 392.26254646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06399491 eigenvalues EBANDS = -889.30557520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1331.14952007 eV energy without entropy = 1331.21351498 energy(sigma->0) = 1331.17085171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1021451E+04 (-0.9778455E+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 = 11127.24866885 -Hartree energ DENC = -16944.84207732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 392.26254646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.06573579 eigenvalues EBANDS = -1910.75480522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 309.69854917 eV energy without entropy = 309.76428495 energy(sigma->0) = 309.72046110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.4877177E+03 (-0.4518412E+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 = 11127.24866885 -Hartree energ DENC = -16944.84207732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 392.26254646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02247408 eigenvalues EBANDS = -2398.51578414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.01916805 eV energy without entropy = -177.99669397 energy(sigma->0) = -178.01167669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7916591E+02 (-0.6890335E+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 = 11127.24866885 -Hartree energ DENC = -16944.84207732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 392.26254646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.25973610 eigenvalues EBANDS = -2477.44443122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -257.18507714 eV energy without entropy = -256.92534104 energy(sigma->0) = -257.09849844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.6152744E+01 (-0.5682151E+01) number of electron 183.9999908 magnetization augmentation part 7.4538379 magnetization Broyden mixing: rms(total) = 0.56125E+01 rms(broyden)= 0.56095E+01 rms(prec ) = 0.60773E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -16944.84207732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 392.26254646 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.22490940 eigenvalues EBANDS = -2483.63200146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -263.33782069 eV energy without entropy = -263.11291129 energy(sigma->0) = -263.26285089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1162060E+03 (-0.5352343E+02) number of electron 183.9999897 magnetization augmentation part 0.0145795 magnetization Broyden mixing: rms(total) = 0.79216E+01 rms(broyden)= 0.79162E+01 rms(prec ) = 0.88853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3937 0.3937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17654.75749084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 418.92456617 PAW double counting = 9072.10435541 -8926.85969378 entropy T*S EENTRO = 0.01853247 eigenvalues EBANDS = -1911.46444235 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -379.54379847 eV energy without entropy = -379.56233095 energy(sigma->0) = -379.54997596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 279 total energy-change (2. order) : 0.1574003E+03 (-0.1097341E+02) number of electron 183.9999952 magnetization augmentation part 4.7859556 magnetization Broyden mixing: rms(total) = 0.36784E+01 rms(broyden)= 0.36723E+01 rms(prec ) = 0.40704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4443 0.5802 0.3084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17311.80383894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 410.05089749 PAW double counting = 9586.43502634 -9439.30957292 entropy T*S EENTRO = -0.06175917 eigenvalues EBANDS = -2089.94460541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -222.14347817 eV energy without entropy = -222.08171900 energy(sigma->0) = -222.12289178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.2494414E+02 (-0.4108496E+01) number of electron 183.9999868 magnetization augmentation part 2.9036420 magnetization Broyden mixing: rms(total) = 0.50198E+01 rms(broyden)= 0.50162E+01 rms(prec ) = 0.56054E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3824 0.5013 0.5013 0.1447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17300.37427329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.29353143 PAW double counting = 10342.91471037 -10195.88119143 entropy T*S EENTRO = -0.04966719 eigenvalues EBANDS = -2077.59282181 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -197.19933748 eV energy without entropy = -197.14967029 energy(sigma->0) = -197.18278175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1561927E+01 (-0.5612077E+01) number of electron 183.9999921 magnetization augmentation part 4.2672736 magnetization Broyden mixing: rms(total) = 0.37759E+01 rms(broyden)= 0.37710E+01 rms(prec ) = 0.42238E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4378 0.9691 0.4531 0.2229 0.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17313.88156736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 411.80608281 PAW double counting = 10603.91989401 -10456.86061056 entropy T*S EENTRO = -0.25530060 eigenvalues EBANDS = -2062.85628300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -195.63741026 eV energy without entropy = -195.38210965 energy(sigma->0) = -195.55231006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1591163E+02 (-0.1229608E+02) number of electron 183.9999860 magnetization augmentation part 2.3828670 magnetization Broyden mixing: rms(total) = 0.50666E+01 rms(broyden)= 0.50626E+01 rms(prec ) = 0.57172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4237 1.1737 0.4411 0.2031 0.2031 0.0973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17357.64267002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 413.16704124 PAW double counting = 11480.33317412 -11333.31347692 entropy T*S EENTRO = -0.00395169 eigenvalues EBANDS = -2036.57953380 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -211.54904262 eV energy without entropy = -211.54509093 energy(sigma->0) = -211.54772539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) : 0.1714371E+02 (-0.4299413E+01) number of electron 183.9999945 magnetization augmentation part 5.2447389 magnetization Broyden mixing: rms(total) = 0.29696E+01 rms(broyden)= 0.29658E+01 rms(prec ) = 0.33553E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3983 1.2308 0.3413 0.3413 0.1921 0.1921 0.0922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17323.51663094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 412.79579140 PAW double counting = 11990.20710256 -11842.99864138 entropy T*S EENTRO = -0.32083576 eigenvalues EBANDS = -2053.06249056 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -194.40533022 eV energy without entropy = -194.08449446 energy(sigma->0) = -194.29838497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3306239E+01 (-0.2787427E+01) number of electron 183.9999948 magnetization augmentation part 4.3867266 magnetization Broyden mixing: rms(total) = 0.27513E+01 rms(broyden)= 0.27491E+01 rms(prec ) = 0.31526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4002 1.3257 0.4345 0.4345 0.1921 0.1921 0.1266 0.0962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17342.95741023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 413.57521314 PAW double counting = 12219.65676035 -12072.63475432 entropy T*S EENTRO = -0.30472210 eigenvalues EBANDS = -2030.92455229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -191.09909099 eV energy without entropy = -190.79436889 energy(sigma->0) = -190.99751696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.4708764E+00 (-0.1599036E+01) number of electron 183.9999956 magnetization augmentation part 4.8152063 magnetization Broyden mixing: rms(total) = 0.27095E+01 rms(broyden)= 0.27077E+01 rms(prec ) = 0.31004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4053 1.4210 0.4968 0.4968 0.2417 0.2417 0.1271 0.1271 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17354.70632679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 413.79427260 PAW double counting = 12520.23132006 -12373.33003894 entropy T*S EENTRO = -0.23342004 eigenvalues EBANDS = -2018.87439594 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -190.62821461 eV energy without entropy = -190.39479457 energy(sigma->0) = -190.55040793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1632201E+01 (-0.8491725E+00) number of electron 183.9999909 magnetization augmentation part 3.4051248 magnetization Broyden mixing: rms(total) = 0.34434E+01 rms(broyden)= 0.34405E+01 rms(prec ) = 0.38789E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3973 1.5694 0.6512 0.4043 0.2522 0.2522 0.1294 0.1294 0.0937 0.0937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17360.03090999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.54378231 PAW double counting = 12810.82295496 -12664.02419511 entropy T*S EENTRO = -0.13721194 eigenvalues EBANDS = -2012.66080800 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -188.99601331 eV energy without entropy = -188.85880137 energy(sigma->0) = -188.95027599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1156847E+01 (-0.2494936E+01) number of electron 183.9999828 magnetization augmentation part 3.7492555 magnetization Broyden mixing: rms(total) = 0.39114E+01 rms(broyden)= 0.39086E+01 rms(prec ) = 0.43453E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3865 1.6864 0.7249 0.3879 0.3345 0.1836 0.1438 0.1438 0.1128 0.0874 0.0604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17371.26933541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.86772378 PAW double counting = 13079.60160520 -12932.81902043 entropy T*S EENTRO = -0.06399029 eigenvalues EBANDS = -2002.96021763 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -190.15286034 eV energy without entropy = -190.08887005 energy(sigma->0) = -190.13153024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.5437053E+01 (-0.8867455E+00) number of electron 183.9999894 magnetization augmentation part 3.3087396 magnetization Broyden mixing: rms(total) = 0.25736E+01 rms(broyden)= 0.25702E+01 rms(prec ) = 0.30179E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3917 1.8407 0.8731 0.3717 0.3717 0.1828 0.1828 0.1250 0.1250 0.0959 0.0702 0.0702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17379.17295369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.34628749 PAW double counting = 13255.68811583 -13108.92914095 entropy T*S EENTRO = -0.51746072 eigenvalues EBANDS = -1989.62103001 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -184.71580761 eV energy without entropy = -184.19834688 energy(sigma->0) = -184.54332070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4316249E+01 (-0.2096518E+01) number of electron 183.9999987 magnetization augmentation part 4.0083105 magnetization Broyden mixing: rms(total) = 0.38673E+01 rms(broyden)= 0.38639E+01 rms(prec ) = 0.44652E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3764 1.8676 0.8916 0.3938 0.3938 0.2107 0.2107 0.1361 0.1361 0.0964 0.0870 0.0462 0.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.65592921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.34655801 PAW double counting = 13428.16610270 -13281.35214316 entropy T*S EENTRO = 0.11292283 eigenvalues EBANDS = -2005.13994233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.03205672 eV energy without entropy = -189.14497955 energy(sigma->0) = -189.06969766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.4792855E+01 (-0.1441968E+00) number of electron 183.9999905 magnetization augmentation part 4.0094306 magnetization Broyden mixing: rms(total) = 0.22691E+01 rms(broyden)= 0.22676E+01 rms(prec ) = 0.26142E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3674 1.8997 0.8929 0.4245 0.4245 0.2298 0.2298 0.1443 0.1443 0.1077 0.0938 0.0938 0.0454 0.0454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.70107197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.39725587 PAW double counting = 13476.11215091 -13329.25625221 entropy T*S EENTRO = -0.45885510 eigenvalues EBANDS = -1999.82280393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -184.23920198 eV energy without entropy = -183.78034688 energy(sigma->0) = -184.08625028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.6315327E+00 (-0.4778570E+00) number of electron 183.9999964 magnetization augmentation part 4.2556705 magnetization Broyden mixing: rms(total) = 0.20223E+01 rms(broyden)= 0.20212E+01 rms(prec ) = 0.23443E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3617 1.8974 0.9431 0.4655 0.4655 0.2235 0.2235 0.2183 0.1412 0.1412 0.0875 0.0875 0.0786 0.0456 0.0456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17370.68427225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.22590926 PAW double counting = 13535.36115467 -13388.45423505 entropy T*S EENTRO = -0.57702058 eigenvalues EBANDS = -1996.96957982 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -183.60766932 eV energy without entropy = -183.03064874 energy(sigma->0) = -183.41532913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1063750E+00 (-0.3847753E+00) number of electron 183.9999952 magnetization augmentation part 4.0444991 magnetization Broyden mixing: rms(total) = 0.16966E+01 rms(broyden)= 0.16952E+01 rms(prec ) = 0.19696E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3561 1.9208 0.9542 0.4805 0.4805 0.3476 0.2168 0.2168 0.1391 0.1391 0.1040 0.1040 0.0925 0.0521 0.0464 0.0464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.39905720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.10001052 PAW double counting = 13561.12471876 -13414.17972972 entropy T*S EENTRO = -0.48516834 eigenvalues EBANDS = -1999.15244281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -183.50129434 eV energy without entropy = -183.01612600 energy(sigma->0) = -183.33957156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4667546E+00 (-0.2798063E+00) number of electron 183.9999954 magnetization augmentation part 3.8086774 magnetization Broyden mixing: rms(total) = 0.15486E+01 rms(broyden)= 0.15481E+01 rms(prec ) = 0.17618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3719 1.8832 1.1158 0.7032 0.4478 0.4478 0.2405 0.2405 0.1718 0.1423 0.1423 0.0947 0.0947 0.0842 0.0469 0.0469 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17371.96285747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 415.03359504 PAW double counting = 13596.34426481 -13449.37504168 entropy T*S EENTRO = -0.80996065 eigenvalues EBANDS = -1994.75491422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -183.03453972 eV energy without entropy = -182.22457907 energy(sigma->0) = -182.76455284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.9179470E-01 (-0.2584996E+00) number of electron 183.9999887 magnetization augmentation part 3.6037684 magnetization Broyden mixing: rms(total) = 0.19078E+01 rms(broyden)= 0.19061E+01 rms(prec ) = 0.21216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3800 1.9610 1.2930 0.8568 0.4053 0.4053 0.2855 0.2290 0.2290 0.1445 0.1445 0.0984 0.0984 0.0913 0.0780 0.0469 0.0469 0.0470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17370.60346746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.91110247 PAW double counting = 13622.31179712 -13475.30241319 entropy T*S EENTRO = -0.82324647 eigenvalues EBANDS = -1995.92689194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.94274502 eV energy without entropy = -182.11949856 energy(sigma->0) = -182.66832953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1187311E+00 (-0.3138999E+00) number of electron 183.9999908 magnetization augmentation part 3.6913950 magnetization Broyden mixing: rms(total) = 0.19360E+01 rms(broyden)= 0.19337E+01 rms(prec ) = 0.22185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3719 1.9779 1.4331 0.8331 0.4023 0.4023 0.3308 0.2297 0.2297 0.1431 0.1431 0.0997 0.0997 0.0961 0.0828 0.0469 0.0469 0.0493 0.0472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17370.82531001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.93412745 PAW double counting = 13670.07553693 -13523.03731657 entropy T*S EENTRO = -0.61889613 eigenvalues EBANDS = -1996.07999222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -183.06147610 eV energy without entropy = -182.44257997 energy(sigma->0) = -182.85517739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3592276E+00 (-0.3558684E+00) number of electron 183.9999915 magnetization augmentation part 4.2182773 magnetization Broyden mixing: rms(total) = 0.13899E+01 rms(broyden)= 0.13877E+01 rms(prec ) = 0.15906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3720 2.2054 1.3547 0.8452 0.4025 0.4025 0.3881 0.2328 0.2328 0.1650 0.1443 0.1443 0.1000 0.1000 0.0901 0.0768 0.0468 0.0468 0.0485 0.0405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.31115025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.82431701 PAW double counting = 13677.24084136 -13530.17859090 entropy T*S EENTRO = -0.53529888 eigenvalues EBANDS = -1998.23274131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.70224852 eV energy without entropy = -182.16694964 energy(sigma->0) = -182.52381556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1061526E+00 (-0.1200804E+00) number of electron 183.9999905 magnetization augmentation part 3.8073634 magnetization Broyden mixing: rms(total) = 0.12255E+01 rms(broyden)= 0.12249E+01 rms(prec ) = 0.13788E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3597 2.2125 1.3259 0.8481 0.4130 0.4130 0.3961 0.2339 0.2339 0.1921 0.1462 0.1462 0.1024 0.1024 0.0999 0.0836 0.0670 0.0468 0.0468 0.0468 0.0374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17369.08046618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.82982088 PAW double counting = 13730.23889152 -13583.16678623 entropy T*S EENTRO = -0.74357455 eigenvalues EBANDS = -1997.16435576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.59609588 eV energy without entropy = -181.85252132 energy(sigma->0) = -182.34823769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.9804263E-01 (-0.3634603E-01) number of electron 183.9999907 magnetization augmentation part 3.8451396 magnetization Broyden mixing: rms(total) = 0.96142E+00 rms(broyden)= 0.96108E+00 rms(prec ) = 0.10909E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3522 2.1693 1.3717 0.7954 0.4597 0.4597 0.3791 0.2363 0.2363 0.2375 0.1488 0.1488 0.1534 0.0996 0.0996 0.0885 0.0762 0.0468 0.0468 0.0553 0.0482 0.0392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17369.56615538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.82863920 PAW double counting = 13734.26842619 -13587.19763568 entropy T*S EENTRO = -0.82906470 eigenvalues EBANDS = -1996.49263732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.49805324 eV energy without entropy = -181.66898855 energy(sigma->0) = -182.22169834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.2838514E-01 (-0.6860728E-01) number of electron 183.9999918 magnetization augmentation part 3.8890154 magnetization Broyden mixing: rms(total) = 0.10946E+01 rms(broyden)= 0.10940E+01 rms(prec ) = 0.12392E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3408 2.1647 1.3671 0.7436 0.4741 0.4741 0.3307 0.3307 0.2245 0.2245 0.1944 0.1456 0.1456 0.1002 0.1002 0.0910 0.0910 0.0686 0.0468 0.0468 0.0503 0.0451 0.0378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.66126719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.82268622 PAW double counting = 13726.23664783 -13579.16846964 entropy T*S EENTRO = -0.74169359 eigenvalues EBANDS = -1997.50471646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.52643838 eV energy without entropy = -181.78474480 energy(sigma->0) = -182.27920719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.9801978E-01 (-0.1750845E-01) number of electron 183.9999913 magnetization augmentation part 3.7704812 magnetization Broyden mixing: rms(total) = 0.59073E+00 rms(broyden)= 0.59036E+00 rms(prec ) = 0.66537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3477 2.1855 1.3207 0.7351 0.6054 0.6054 0.3497 0.3497 0.2728 0.2245 0.2245 0.1453 0.1453 0.1335 0.1151 0.0970 0.0970 0.0869 0.0723 0.0468 0.0468 0.0510 0.0472 0.0385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.92484529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.82194068 PAW double counting = 13724.08509200 -13577.01727814 entropy T*S EENTRO = -0.90197596 eigenvalues EBANDS = -1996.98172634 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.42841860 eV energy without entropy = -181.52644264 energy(sigma->0) = -182.12775995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.6317921E-01 (-0.2343175E-01) number of electron 183.9999931 magnetization augmentation part 3.9519125 magnetization Broyden mixing: rms(total) = 0.57779E+00 rms(broyden)= 0.57692E+00 rms(prec ) = 0.67188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3693 2.2850 1.2423 1.2423 0.6655 0.6655 0.3676 0.3406 0.3406 0.2296 0.2296 0.1778 0.1452 0.1452 0.1254 0.0989 0.0989 0.0897 0.0757 0.0678 0.0468 0.0468 0.0506 0.0470 0.0385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.50042797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.74484330 PAW double counting = 13729.25586067 -13582.17717803 entropy T*S EENTRO = -0.79414437 eigenvalues EBANDS = -1997.51092587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.49159782 eV energy without entropy = -181.69745344 energy(sigma->0) = -182.22688302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.1159348E+00 (-0.5163225E-01) number of electron 183.9999941 magnetization augmentation part 3.9922695 magnetization Broyden mixing: rms(total) = 0.11921E+01 rms(broyden)= 0.11915E+01 rms(prec ) = 0.13309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3726 2.2920 1.4092 1.4092 0.7465 0.4507 0.4507 0.3774 0.3774 0.2278 0.2278 0.1900 0.1462 0.1462 0.1367 0.0989 0.0989 0.0931 0.0821 0.0704 0.0468 0.0468 0.0535 0.0504 0.0469 0.0385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17369.59879006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.72853153 PAW double counting = 13746.97835370 -13599.89249840 entropy T*S EENTRO = -0.72339208 eigenvalues EBANDS = -1996.59011175 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.60753261 eV energy without entropy = -181.88414053 energy(sigma->0) = -182.36640192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1392871E+00 (-0.5575829E-01) number of electron 183.9999929 magnetization augmentation part 4.1657736 magnetization Broyden mixing: rms(total) = 0.66704E+00 rms(broyden)= 0.66585E+00 rms(prec ) = 0.75033E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3577 2.2953 1.4001 1.3124 0.6484 0.5164 0.5164 0.3674 0.3674 0.2278 0.2278 0.1464 0.1464 0.1632 0.1632 0.0999 0.0999 0.0937 0.0739 0.0722 0.0722 0.0468 0.0468 0.0593 0.0503 0.0470 0.0385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.09560734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.68351645 PAW double counting = 13739.96654593 -13592.86854352 entropy T*S EENTRO = -0.84781768 eigenvalues EBANDS = -1997.79671384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.46824556 eV energy without entropy = -181.62042787 energy(sigma->0) = -182.18563966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.2368551E-01 (-0.1068432E-01) number of electron 183.9999928 magnetization augmentation part 4.1179316 magnetization Broyden mixing: rms(total) = 0.46350E+00 rms(broyden)= 0.46336E+00 rms(prec ) = 0.52414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3502 2.2831 1.5244 1.1405 0.5529 0.5529 0.5074 0.3880 0.3880 0.2306 0.2306 0.2071 0.2071 0.1455 0.1455 0.1164 0.1164 0.0983 0.0983 0.0887 0.0823 0.0693 0.0468 0.0468 0.0537 0.0501 0.0470 0.0385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.06278149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.67127043 PAW double counting = 13738.48784801 -13591.38997473 entropy T*S EENTRO = -0.82873137 eigenvalues EBANDS = -1997.81256534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.44456005 eV energy without entropy = -181.61582868 energy(sigma->0) = -182.16831626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1083905E-01 (-0.1006580E-01) number of electron 183.9999921 magnetization augmentation part 3.8591716 magnetization Broyden mixing: rms(total) = 0.35283E+00 rms(broyden)= 0.35214E+00 rms(prec ) = 0.39988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3482 2.2143 1.4760 0.9852 0.9852 0.5060 0.5060 0.3510 0.3510 0.2841 0.2841 0.2242 0.2242 0.1460 0.1460 0.1384 0.1384 0.0978 0.0978 0.0895 0.0831 0.0720 0.0675 0.0468 0.0468 0.0530 0.0501 0.0470 0.0385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.90224227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.67794339 PAW double counting = 13738.20622603 -13591.11067636 entropy T*S EENTRO = -0.94338928 eigenvalues EBANDS = -1996.87363506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.45539910 eV energy without entropy = -181.51200982 energy(sigma->0) = -182.14093601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5166757E-01 (-0.2506567E-01) number of electron 183.9999928 magnetization augmentation part 4.1531749 magnetization Broyden mixing: rms(total) = 0.72563E+00 rms(broyden)= 0.72510E+00 rms(prec ) = 0.82719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3619 2.2863 1.4732 1.4732 0.7559 0.5509 0.5509 0.3682 0.3682 0.3478 0.3478 0.2293 0.2293 0.2022 0.1458 0.1458 0.1296 0.1169 0.0974 0.0974 0.0863 0.0751 0.0681 0.0681 0.0468 0.0468 0.0528 0.0501 0.0470 0.0385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17367.31685552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.64597088 PAW double counting = 13729.69740453 -13582.59396766 entropy T*S EENTRO = -0.82796063 eigenvalues EBANDS = -1998.60203273 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.50706667 eV energy without entropy = -181.67910604 energy(sigma->0) = -182.23107979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2576953E-01 (-0.2296717E-01) number of electron 183.9999924 magnetization augmentation part 3.8961215 magnetization Broyden mixing: rms(total) = 0.52783E+00 rms(broyden)= 0.52731E+00 rms(prec ) = 0.61269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3556 2.2646 1.4198 1.4198 0.8516 0.5949 0.5949 0.3894 0.3894 0.3490 0.3490 0.2269 0.2269 0.1985 0.1459 0.1459 0.1327 0.1181 0.0974 0.0974 0.0867 0.0786 0.0786 0.0701 0.0468 0.0468 0.0603 0.0385 0.0470 0.0502 0.0524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.94587260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.65693949 PAW double counting = 13735.95760990 -13588.85811887 entropy T*S EENTRO = -0.97067152 eigenvalues EBANDS = -1996.81155798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.48129714 eV energy without entropy = -181.51062562 energy(sigma->0) = -182.15773997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2034502E-01 (-0.9072150E-02) number of electron 183.9999926 magnetization augmentation part 3.9029182 magnetization Broyden mixing: rms(total) = 0.31760E+00 rms(broyden)= 0.31738E+00 rms(prec ) = 0.37292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3602 2.2556 1.4133 1.4133 0.6808 0.6808 0.6873 0.6873 0.3893 0.3578 0.3578 0.2278 0.2278 0.2017 0.2017 0.1459 0.1459 0.1301 0.1146 0.0975 0.0975 0.0867 0.0468 0.0468 0.0766 0.0728 0.0674 0.0674 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.47740324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.64563143 PAW double counting = 13732.91191934 -13585.81378865 entropy T*S EENTRO = -0.94605567 eigenvalues EBANDS = -1997.27162977 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.46095212 eV energy without entropy = -181.51489645 energy(sigma->0) = -182.14560023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1625495E-01 (-0.5630531E-02) number of electron 183.9999926 magnetization augmentation part 3.8653589 magnetization Broyden mixing: rms(total) = 0.32439E+00 rms(broyden)= 0.32401E+00 rms(prec ) = 0.36893E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3679 2.3543 1.5919 1.5919 0.7051 0.7051 0.6326 0.6326 0.3790 0.3790 0.3538 0.2268 0.2268 0.2199 0.2199 0.1697 0.1459 0.1459 0.1244 0.1244 0.0973 0.0973 0.0870 0.0468 0.0468 0.0718 0.0718 0.0714 0.0657 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.48634886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.62673326 PAW double counting = 13730.34070129 -13583.23752052 entropy T*S EENTRO = -0.92119435 eigenvalues EBANDS = -1997.28995234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.47720708 eV energy without entropy = -181.55601272 energy(sigma->0) = -182.17014229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7211127E-02 (-0.6368811E-02) number of electron 183.9999922 magnetization augmentation part 3.8479378 magnetization Broyden mixing: rms(total) = 0.27366E+00 rms(broyden)= 0.27333E+00 rms(prec ) = 0.30905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3691 2.3660 1.8981 1.2795 0.8016 0.8016 0.6364 0.6364 0.3825 0.3825 0.3222 0.2491 0.2491 0.2284 0.2284 0.1914 0.1458 0.1458 0.1384 0.1384 0.1111 0.0975 0.0975 0.0868 0.0468 0.0468 0.0759 0.0732 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.63050277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.61382806 PAW double counting = 13731.46081429 -13584.35585693 entropy T*S EENTRO = -0.96146945 eigenvalues EBANDS = -1997.10160586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.48441820 eV energy without entropy = -181.52294876 energy(sigma->0) = -182.16392839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1441393E-01 (-0.8500342E-02) number of electron 183.9999925 magnetization augmentation part 3.8623110 magnetization Broyden mixing: rms(total) = 0.41036E+00 rms(broyden)= 0.41011E+00 rms(prec ) = 0.47027E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3739 2.3924 1.9542 1.3039 0.8196 0.8196 0.5475 0.5475 0.5013 0.5013 0.3396 0.3396 0.3112 0.2276 0.2276 0.1921 0.1921 0.1459 0.1459 0.1335 0.1125 0.1125 0.0975 0.0975 0.0867 0.0468 0.0468 0.0755 0.0722 0.0671 0.0671 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.51311384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.60341549 PAW double counting = 13729.16956148 -13582.06226022 entropy T*S EENTRO = -0.92533389 eigenvalues EBANDS = -1997.26147559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.49883213 eV energy without entropy = -181.57349824 energy(sigma->0) = -182.19038750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4089367E-02 (-0.7364219E-02) number of electron 183.9999921 magnetization augmentation part 3.8855754 magnetization Broyden mixing: rms(total) = 0.28584E+00 rms(broyden)= 0.28555E+00 rms(prec ) = 0.32782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4083 2.4855 1.7901 1.6702 1.1664 1.1664 0.7160 0.7160 0.4653 0.4653 0.3649 0.3649 0.3800 0.2272 0.2272 0.1965 0.1965 0.1902 0.1459 0.1459 0.1348 0.1161 0.1116 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0727 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.34711686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.59183552 PAW double counting = 13726.88462565 -13579.77401562 entropy T*S EENTRO = -0.95916313 eigenvalues EBANDS = -1997.38128277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.49474276 eV energy without entropy = -181.53557963 energy(sigma->0) = -182.17502172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2100556E-01 (-0.7735924E-02) number of electron 183.9999921 magnetization augmentation part 3.8197200 magnetization Broyden mixing: rms(total) = 0.42296E+00 rms(broyden)= 0.42278E+00 rms(prec ) = 0.48594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4259 2.4561 2.4561 1.9700 1.1364 0.8565 0.7657 0.7657 0.4714 0.4714 0.4441 0.3728 0.3728 0.2276 0.2276 0.2511 0.2002 0.2002 0.1889 0.1459 0.1459 0.1321 0.1173 0.1094 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.51828133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.59819405 PAW double counting = 13726.92087468 -13579.81290413 entropy T*S EENTRO = -0.94794644 eigenvalues EBANDS = -1997.24605960 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.51574833 eV energy without entropy = -181.56780189 energy(sigma->0) = -182.19976618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.1741599E-01 (-0.5903446E-02) number of electron 183.9999923 magnetization augmentation part 3.8811555 magnetization Broyden mixing: rms(total) = 0.10903E+00 rms(broyden)= 0.10842E+00 rms(prec ) = 0.12116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4409 3.1107 2.5351 1.7144 1.2154 0.7743 0.7743 0.7358 0.7358 0.4366 0.4366 0.3741 0.3741 0.3576 0.2274 0.2274 0.2147 0.2047 0.2047 0.1459 0.1459 0.1632 0.1330 0.1173 0.1098 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.18271100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.58968394 PAW double counting = 13723.50155622 -13576.39120074 entropy T*S EENTRO = -0.93414778 eigenvalues EBANDS = -1997.57188743 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.49833234 eV energy without entropy = -181.56418456 energy(sigma->0) = -182.18694975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1822234E-01 (-0.7557969E-03) number of electron 183.9999927 magnetization augmentation part 3.9466504 magnetization Broyden mixing: rms(total) = 0.14328E+00 rms(broyden)= 0.14300E+00 rms(prec ) = 0.16500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4469 3.5076 2.3933 1.4477 1.4477 0.7799 0.7799 0.7171 0.7171 0.4678 0.4678 0.3805 0.3805 0.3623 0.3623 0.2275 0.2275 0.2310 0.2079 0.2079 0.1459 0.1459 0.1704 0.1329 0.1174 0.1097 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17367.82714566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.56895790 PAW double counting = 13720.98176586 -13573.86719281 entropy T*S EENTRO = -0.90612390 eigenvalues EBANDS = -1997.95719051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.51655468 eV energy without entropy = -181.61043078 energy(sigma->0) = -182.21451338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4381654E-02 (-0.4553740E-03) number of electron 183.9999924 magnetization augmentation part 3.9193976 magnetization Broyden mixing: rms(total) = 0.12784E+00 rms(broyden)= 0.12777E+00 rms(prec ) = 0.14568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4626 3.6112 2.3994 1.5046 1.5046 0.8508 0.8508 0.7579 0.7579 0.5525 0.5525 0.4126 0.4126 0.3863 0.3863 0.3536 0.2275 0.2275 0.2154 0.2055 0.2055 0.1459 0.1459 0.1676 0.1329 0.1174 0.1097 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17367.93891945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.56337211 PAW double counting = 13720.98028733 -13573.86488436 entropy T*S EENTRO = -0.92508112 eigenvalues EBANDS = -1997.82608530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.52093634 eV energy without entropy = -181.59585521 energy(sigma->0) = -182.21257596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3533413E-02 (-0.2118616E-03) number of electron 183.9999924 magnetization augmentation part 3.9251289 magnetization Broyden mixing: rms(total) = 0.72118E-01 rms(broyden)= 0.72093E-01 rms(prec ) = 0.82928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4810 3.7830 2.4490 1.5917 1.5917 1.0183 1.0183 0.7332 0.7332 0.6589 0.5960 0.4397 0.4397 0.3840 0.3840 0.3347 0.3347 0.2275 0.2275 0.2152 0.2064 0.2064 0.1459 0.1459 0.1683 0.1329 0.1174 0.1097 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17367.92166200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.56057447 PAW double counting = 13721.19836260 -13574.08216160 entropy T*S EENTRO = -0.92299447 eigenvalues EBANDS = -1997.84696320 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.52446975 eV energy without entropy = -181.60147528 energy(sigma->0) = -182.21680493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3857610E-02 (-0.3323859E-04) number of electron 183.9999924 magnetization augmentation part 3.9211794 magnetization Broyden mixing: rms(total) = 0.74710E-01 rms(broyden)= 0.74703E-01 rms(prec ) = 0.84992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5207 4.5606 2.4593 1.9894 1.5874 1.1167 1.1167 0.7303 0.7303 0.7539 0.7539 0.4627 0.4627 0.3823 0.3823 0.3935 0.3935 0.3248 0.2275 0.2275 0.2156 0.2061 0.2061 0.1459 0.1459 0.1681 0.1329 0.1174 0.1097 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17367.96050021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55881989 PAW double counting = 13721.19053805 -13574.07408367 entropy T*S EENTRO = -0.92423480 eigenvalues EBANDS = -1997.80924107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.52832736 eV energy without entropy = -181.60409256 energy(sigma->0) = -182.22024909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.5493745E-02 (-0.9004009E-04) number of electron 183.9999925 magnetization augmentation part 3.9332016 magnetization Broyden mixing: rms(total) = 0.59229E-01 rms(broyden)= 0.59200E-01 rms(prec ) = 0.67857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5385 5.1005 2.3779 2.3779 1.5132 1.1085 1.1085 0.8059 0.8059 0.7374 0.7374 0.4584 0.4584 0.4486 0.4486 0.3834 0.3834 0.3190 0.2939 0.2275 0.2275 0.2154 0.2061 0.2061 0.1459 0.1459 0.1681 0.1329 0.1174 0.1097 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17367.94146293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55353799 PAW double counting = 13721.56209262 -13574.44387029 entropy T*S EENTRO = -0.92561545 eigenvalues EBANDS = -1997.82887750 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53382110 eV energy without entropy = -181.60820565 energy(sigma->0) = -182.22528262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1854338E-02 (-0.1775897E-03) number of electron 183.9999925 magnetization augmentation part 3.9291273 magnetization Broyden mixing: rms(total) = 0.45022E-01 rms(broyden)= 0.44934E-01 rms(prec ) = 0.50146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5678 5.6432 2.8243 2.3252 1.5148 1.5148 0.9080 0.9080 0.8593 0.7398 0.7398 0.5169 0.5169 0.4495 0.4495 0.3834 0.3834 0.3462 0.3462 0.2995 0.2275 0.2275 0.2155 0.2061 0.2061 0.1459 0.1459 0.1681 0.1329 0.1174 0.1097 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17367.98605442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55395575 PAW double counting = 13722.21444787 -13575.09657453 entropy T*S EENTRO = -0.92108704 eigenvalues EBANDS = -1997.79073752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53567544 eV energy without entropy = -181.61458840 energy(sigma->0) = -182.22864643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1964885E-02 (-0.6081224E-04) number of electron 183.9999925 magnetization augmentation part 3.9222432 magnetization Broyden mixing: rms(total) = 0.23919E-01 rms(broyden)= 0.23875E-01 rms(prec ) = 0.27236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5809 5.9961 2.9268 2.2700 1.4395 1.4395 1.0022 1.0022 0.9488 0.7466 0.7466 0.6212 0.6212 0.4458 0.4458 0.4361 0.3834 0.3834 0.3363 0.3363 0.2829 0.2275 0.2275 0.2155 0.2061 0.2061 0.1459 0.1459 0.1681 0.1329 0.1174 0.1097 0.0975 0.0975 0.0867 0.0468 0.0468 0.0758 0.0726 0.0669 0.0669 0.0385 0.0470 0.0501 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.04158021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55336124 PAW double counting = 13722.28175079 -13575.16379463 entropy T*S EENTRO = -0.92652243 eigenvalues EBANDS = -1997.73122953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53764033 eV energy without entropy = -181.61111789 energy(sigma->0) = -182.22879952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5853618E-03 (-0.9129184E-05) number of electron 183.9999925 magnetization augmentation part 3.9214314 magnetization Broyden mixing: rms(total) = 0.10951E-01 rms(broyden)= 0.10921E-01 rms(prec ) = 0.12194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6053 6.4968 3.0200 2.3155 1.6353 1.3439 1.3439 0.8175 0.8175 0.6487 0.6487 0.5002 0.5002 0.4144 0.4144 0.3012 0.3012 0.2739 0.2739 0.2022 0.2022 0.1765 0.1765 0.1544 0.1544 0.1350 0.0176 0.0227 0.1135 0.1056 0.0946 0.0946 0.0438 0.0438 0.0427 0.0493 0.0511 0.0550 0.0728 0.0714 0.0666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.06815257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55295971 PAW double counting = 13722.24459260 -13575.12660392 entropy T*S EENTRO = -0.92647560 eigenvalues EBANDS = -1997.70492035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53822569 eV energy without entropy = -181.61175009 energy(sigma->0) = -182.22940049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5711770E-03 (-0.5162976E-05) number of electron 183.9999925 magnetization augmentation part 3.9170425 magnetization Broyden mixing: rms(total) = 0.11259E-01 rms(broyden)= 0.11242E-01 rms(prec ) = 0.12607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6112 6.7329 3.0379 2.1536 1.6886 1.4526 1.4526 0.7961 0.7961 0.7072 0.7072 0.4886 0.4886 0.4582 0.4582 0.3406 0.2937 0.2937 0.2805 0.2805 0.2074 0.2074 0.1863 0.1540 0.1540 0.1654 0.1351 0.0176 0.0217 0.1132 0.1044 0.0942 0.0942 0.0431 0.0431 0.0427 0.0493 0.0513 0.0550 0.0681 0.0728 0.0715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.07789144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55340051 PAW double counting = 13722.37967166 -13575.26181557 entropy T*S EENTRO = -0.92812556 eigenvalues EBANDS = -1997.69441092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53879687 eV energy without entropy = -181.61067131 energy(sigma->0) = -182.22942168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3061581E-03 (-0.1839960E-05) number of electron 183.9999924 magnetization augmentation part 3.9176868 magnetization Broyden mixing: rms(total) = 0.52510E-02 rms(broyden)= 0.52425E-02 rms(prec ) = 0.58569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6292 6.9191 3.1722 2.2392 1.7623 1.5171 1.5171 0.7910 0.7910 0.8091 0.8091 0.5796 0.4964 0.4964 0.4515 0.4515 0.3348 0.3182 0.2767 0.2767 0.2631 0.2090 0.2090 0.1593 0.1593 0.1800 0.1583 0.1351 0.0180 0.0226 0.1111 0.1081 0.0934 0.0934 0.0428 0.0428 0.0427 0.0493 0.0515 0.0550 0.0730 0.0710 0.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.08367433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55335474 PAW double counting = 13722.27168738 -13575.15386534 entropy T*S EENTRO = -0.92691259 eigenvalues EBANDS = -1997.69006733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53910303 eV energy without entropy = -181.61219043 energy(sigma->0) = -182.23013216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3992519E-03 (-0.2676953E-05) number of electron 183.9999925 magnetization augmentation part 3.9180262 magnetization Broyden mixing: rms(total) = 0.45066E-02 rms(broyden)= 0.45042E-02 rms(prec ) = 0.50133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6570 7.1918 3.4157 2.5753 1.7984 1.7984 1.1498 1.1498 0.8240 0.8240 0.7884 0.7884 0.4978 0.4978 0.4577 0.4577 0.4060 0.2942 0.2942 0.3333 0.3043 0.2555 0.2036 0.2036 0.1945 0.1556 0.1556 0.1583 0.1351 0.0176 0.0229 0.1116 0.1077 0.0929 0.0929 0.0425 0.0425 0.0427 0.0494 0.0520 0.0550 0.0733 0.0710 0.0673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.09870527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55335005 PAW double counting = 13722.27001597 -13575.15216755 entropy T*S EENTRO = -0.92709269 eigenvalues EBANDS = -1997.67527723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53950228 eV energy without entropy = -181.61240958 energy(sigma->0) = -182.23047138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2381946E-03 (-0.2067960E-05) number of electron 183.9999925 magnetization augmentation part 3.9198445 magnetization Broyden mixing: rms(total) = 0.49687E-02 rms(broyden)= 0.49613E-02 rms(prec ) = 0.56183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6799 7.4861 3.7898 2.5113 2.0790 1.4758 1.4222 1.4222 0.7932 0.7932 0.8114 0.8114 0.6065 0.4950 0.4950 0.4413 0.4413 0.4160 0.2941 0.2941 0.3315 0.3067 0.2520 0.2016 0.2016 0.1948 0.1669 0.1669 0.1451 0.1350 0.0175 0.0228 0.1119 0.1008 0.0929 0.0929 0.0428 0.0428 0.0434 0.0493 0.0517 0.0551 0.0737 0.0706 0.0685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.09179425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55302982 PAW double counting = 13722.32616974 -13575.20819803 entropy T*S EENTRO = -0.92644498 eigenvalues EBANDS = -1997.68287722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53974047 eV energy without entropy = -181.61329549 energy(sigma->0) = -182.23092548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.1108273E-03 (-0.9365112E-06) number of electron 183.9999925 magnetization augmentation part 3.9194493 magnetization Broyden mixing: rms(total) = 0.20926E-02 rms(broyden)= 0.20874E-02 rms(prec ) = 0.23399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6825 7.5359 3.7772 2.5071 1.9990 1.4406 1.4406 0.8908 0.7303 0.6688 0.6688 0.5641 0.5195 0.5195 0.4514 0.3835 0.3835 0.3186 0.3186 0.2820 0.2820 0.2203 0.1773 0.1773 0.1393 0.1232 0.0132 0.0965 0.0173 0.0351 0.0351 0.0327 0.0767 0.0715 0.0715 0.0605 0.0562 0.0562 0.0520 0.0520 0.0539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.09309999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55280317 PAW double counting = 13722.24040598 -13575.12239722 entropy T*S EENTRO = -0.92642774 eigenvalues EBANDS = -1997.68150995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53985130 eV energy without entropy = -181.61342356 energy(sigma->0) = -182.23104205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.6574887E-04 (-0.3086599E-06) number of electron 183.9999925 magnetization augmentation part 3.9194349 magnetization Broyden mixing: rms(total) = 0.15736E-02 rms(broyden)= 0.15724E-02 rms(prec ) = 0.17833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7002 7.5928 4.2587 2.3268 2.3268 1.4012 1.4012 1.1350 0.7197 0.7197 0.7302 0.6057 0.5289 0.5289 0.4639 0.4279 0.3729 0.3729 0.3139 0.3139 0.2770 0.2770 0.2205 0.1771 0.1771 0.1397 0.1232 0.0133 0.0954 0.0170 0.0358 0.0358 0.0327 0.0767 0.0717 0.0717 0.0515 0.0515 0.0565 0.0565 0.0550 0.0544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.09419846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55273610 PAW double counting = 13722.22191194 -13575.10392073 entropy T*S EENTRO = -0.92636032 eigenvalues EBANDS = -1997.68046003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53991705 eV energy without entropy = -181.61355673 energy(sigma->0) = -182.23113028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 147 total energy-change (2. order) :-0.4274975E-04 (-0.2360972E-06) number of electron 183.9999925 magnetization augmentation part 3.9193021 magnetization Broyden mixing: rms(total) = 0.12373E-02 rms(broyden)= 0.12369E-02 rms(prec ) = 0.14132E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7256 7.8961 4.3409 2.7571 2.0247 2.0247 1.3101 1.3101 0.7462 0.7462 0.6947 0.6947 0.5890 0.5301 0.5301 0.4328 0.3726 0.3572 0.3572 0.3348 0.2682 0.2682 0.2796 0.2202 0.1786 0.1786 0.1313 0.1193 0.0131 0.0955 0.0184 0.0344 0.0344 0.0327 0.0767 0.0713 0.0713 0.0659 0.0559 0.0559 0.0503 0.0510 0.0538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.09320346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55268879 PAW double counting = 13722.19831008 -13575.08031405 entropy T*S EENTRO = -0.92638813 eigenvalues EBANDS = -1997.68142748 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53995980 eV energy without entropy = -181.61357167 energy(sigma->0) = -182.23116375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 138 total energy-change (2. order) :-0.2843938E-04 (-0.1628983E-06) number of electron 183.9999925 magnetization augmentation part 3.9192236 magnetization Broyden mixing: rms(total) = 0.58233E-03 rms(broyden)= 0.58139E-03 rms(prec ) = 0.66139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7464 7.9804 4.9833 2.7488 2.0327 2.0327 1.2902 1.2902 1.0576 0.7921 0.7921 0.6195 0.6195 0.5969 0.5266 0.5266 0.4081 0.3624 0.3624 0.3687 0.3438 0.2730 0.2730 0.2344 0.2085 0.1783 0.1783 0.1301 0.1201 0.0133 0.0173 0.0901 0.0327 0.0348 0.0348 0.0776 0.0720 0.0720 0.0533 0.0533 0.0525 0.0525 0.0516 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.09364795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55260968 PAW double counting = 13722.20157852 -13575.08357965 entropy T*S EENTRO = -0.92644278 eigenvalues EBANDS = -1997.68088050 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.53998824 eV energy without entropy = -181.61354546 energy(sigma->0) = -182.23117398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 147 total energy-change (2. order) :-0.1831183E-04 (-0.1294175E-06) number of electron 183.9999925 magnetization augmentation part 3.9189655 magnetization Broyden mixing: rms(total) = 0.62138E-03 rms(broyden)= 0.62095E-03 rms(prec ) = 0.73322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7611 8.1758 5.1052 3.0802 1.9416 1.9416 1.3468 1.3468 1.1746 0.8684 0.8064 0.8064 0.6031 0.6031 0.5314 0.4996 0.4996 0.4080 0.3717 0.3505 0.3505 0.3425 0.2705 0.2705 0.2338 0.1997 0.1768 0.1768 0.1301 0.1178 0.0133 0.0888 0.0180 0.0757 0.0723 0.0723 0.0347 0.0347 0.0314 0.0546 0.0546 0.0497 0.0497 0.0552 0.0517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.09490376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55265038 PAW double counting = 13722.19606019 -13575.07807261 entropy T*S EENTRO = -0.92650630 eigenvalues EBANDS = -1997.67960889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.54000655 eV energy without entropy = -181.61350024 energy(sigma->0) = -182.23117111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 138 total energy-change (2. order) :-0.1118283E-04 (-0.7803163E-07) number of electron 183.9999925 magnetization augmentation part 3.9189796 magnetization Broyden mixing: rms(total) = 0.32953E-03 rms(broyden)= 0.32897E-03 rms(prec ) = 0.37321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7389 8.1044 5.3793 2.7249 1.6123 1.4961 1.0555 1.0555 0.9729 0.9729 0.6265 0.4386 0.4386 0.4617 0.4617 0.4317 0.3945 0.3627 0.3377 0.3238 0.2505 0.2261 0.1978 0.1846 0.1503 0.1399 0.0954 0.0122 0.0159 0.0159 0.0224 0.0330 0.0838 0.0788 0.0756 0.0619 0.0517 0.0517 0.0522 0.0522 0.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.09589488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55264023 PAW double counting = 13722.19173982 -13575.07375237 entropy T*S EENTRO = -0.92654053 eigenvalues EBANDS = -1997.67858445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.54001773 eV energy without entropy = -181.61347720 energy(sigma->0) = -182.23117089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 132 total energy-change (2. order) :-0.6172409E-05 (-0.4301501E-07) number of electron 183.9999925 magnetization augmentation part 3.9189796 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 11127.24866885 -Hartree energ DENC = -17368.09505063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 414.55264049 PAW double counting = 13722.18665390 -13575.06866651 entropy T*S EENTRO = -0.92656092 eigenvalues EBANDS = -1997.67941469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.54002390 eV energy without entropy = -181.61346298 energy(sigma->0) = -182.23117026 -------------------------------------------------------------------------------------------------------- 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 -60.2674 2 -60.1856 3 -59.3913 4 -62.4523 5 -62.3587 6 -58.5665 7 -94.9722 8 -94.6983 9 -95.1691 10 -96.6490 11 -95.8392 12 -96.7272 13 -95.3835 14 -96.1384 15 -94.9522 16 -95.3754 17 -80.6227 18 -81.0124 19 -81.5088 20 -80.3727 21 -79.7234 22 -79.5276 23 -80.1221 24 -79.8417 25 -74.3867 26 -74.0032 27 -74.6755 28 -74.5026 29 -74.4669 30 -72.5146 31 -43.9610 32 -47.3472 33 -42.2483 34 -44.0456 35 -44.5761 36 -44.3488 37 -43.0163 38 -42.5508 39 -42.2881 40 -43.8591 41 -43.8843 42 -46.5793 43 -41.6028 44 -41.8431 45 -41.2131 46 -41.4610 47 -40.3566 48 -43.2446 49 -43.3005 50 -40.9117 51 -41.0375 52 -41.6366 53 -40.9226 54 -40.6923 55 -40.8355 56 -41.1242 57 -41.1934 58 -40.0602 59 -40.4419 60 -40.3219 61 -42.3980 62 -42.3810 63 -41.4487 64 -44.0366 65 -40.0920 66 -41.5407 67 -41.6698 68 -41.1147 69 -43.7434 70 -43.3467 71 -42.0713 72 -52.2387 E-fermi : -5.4198 XC(G=0): -1.6207 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.8506 2.00000 2 -24.4591 2.00000 3 -23.9128 2.00000 4 -22.9805 2.00000 5 -21.5496 2.00000 6 -21.2557 2.00000 7 -21.1960 2.00000 8 -20.5761 2.00000 9 -20.4029 2.00000 10 -20.3355 2.00000 11 -20.2604 2.00000 12 -19.9582 2.00000 13 -19.5627 2.00000 14 -19.3954 2.00000 15 -17.8534 2.00000 16 -16.9175 2.00000 17 -16.8889 2.00000 18 -15.8351 2.00000 19 -15.0021 2.00000 20 -14.2638 2.00000 21 -13.9774 2.00000 22 -13.8868 2.00000 23 -13.8547 2.00000 24 -13.6650 2.00000 25 -12.9554 2.00000 26 -12.4877 2.00000 27 -12.3833 2.00000 28 -12.3465 2.00000 29 -12.3106 2.00000 30 -12.2702 2.00000 31 -12.0921 2.00000 32 -11.9022 2.00000 33 -11.7616 2.00000 34 -11.4536 2.00000 35 -11.0192 2.00000 36 -10.9958 2.00000 37 -10.7401 2.00000 38 -10.5386 2.00000 39 -10.4491 2.00000 40 -10.1771 2.00000 41 -10.0372 2.00000 42 -10.0232 2.00000 43 -9.8140 2.00000 44 -9.7189 2.00000 45 -9.5790 2.00000 46 -9.4358 2.00000 47 -9.3961 2.00000 48 -8.9190 2.00000 49 -8.6294 2.00000 50 -8.3728 2.00000 51 -8.2407 2.00000 52 -8.1861 2.00000 53 -8.0633 2.00000 54 -7.9627 2.00000 55 -7.7832 2.00000 56 -7.5951 2.00000 57 -7.5614 2.00000 58 -7.4236 2.00000 59 -7.4070 2.00000 60 -7.3151 2.00000 61 -7.1878 2.00000 62 -6.9361 2.00000 63 -6.8676 2.00000 64 -6.5717 2.00000 65 -6.5113 2.00000 66 -6.4906 2.00000 67 -6.3830 2.00000 68 -6.2834 2.00000 69 -6.2625 2.00000 70 -6.1878 2.00000 71 -5.9184 2.00239 72 -5.7308 2.05030 73 -5.7205 2.05501 74 -5.6814 2.06902 75 -5.6607 2.07078 76 -5.6586 2.07061 77 -5.6272 2.05712 78 -5.5840 1.99044 79 -5.5791 1.97827 80 -5.5369 1.82648 81 -5.4993 1.61731 82 -5.4963 1.59747 83 -5.4883 1.54376 84 -5.4806 1.48921 85 -5.4729 1.43190 86 -5.4675 1.39078 87 -5.4446 1.20758 88 -5.4362 1.13785 89 -5.4323 1.10553 90 -5.4319 1.10164 91 -5.4253 1.04644 92 -5.4219 1.01750 93 -5.4189 0.99244 94 -5.4137 0.94812 95 -5.4035 0.86268 96 -5.3891 0.74328 97 -5.3793 0.66462 98 -5.3769 0.64602 99 -5.3719 0.60735 100 -5.3680 0.57702 101 -5.3610 0.52553 102 -5.3589 0.50977 103 -5.3455 0.41637 104 -5.3436 0.40389 105 -5.3219 0.27135 106 -5.2990 0.15620 107 -5.2723 0.05550 108 -5.2489 -0.00547 109 -5.2175 -0.05257 110 -5.1849 -0.07009 111 -5.1587 -0.06912 112 -5.0637 -0.03036 113 -4.9909 -0.00975 114 -4.8175 -0.00017 115 -4.6658 -0.00000 116 -4.2229 -0.00000 117 -4.0920 -0.00000 118 -3.9363 -0.00000 119 -3.6332 -0.00000 120 -3.5464 -0.00000 121 -3.2191 -0.00000 122 -3.0806 -0.00000 123 -2.8732 -0.00000 124 -2.8181 -0.00000 125 -2.4657 -0.00000 126 -2.1541 -0.00000 127 -2.0240 -0.00000 128 -1.7577 -0.00000 129 -1.6956 -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 10.358 13.778 -0.002 0.001 0.009 0.007 0.001 -0.028 13.778 18.325 -0.003 0.001 0.012 0.009 0.001 -0.036 -0.002 -0.003 -4.453 -0.004 -0.005 8.703 0.008 0.011 0.001 0.001 -0.004 -4.455 -0.006 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0.583871 18.253345 5.40941 3.83123 10.63659 -0.330057 -0.177156 0.171383 13.41702 7.19122 10.70532 1.415310 1.283987 0.534053 27.24542 14.87733 9.59036 -0.117783 0.204068 -0.276149 18.03365 16.04387 3.27557 -1.061657 -1.457894 -1.383534 16.56054 8.22596 4.19046 -7.941660 2.839696 -3.612406 13.79231 6.81577 3.12961 -48.030350 -100.470491 -56.279699 14.05896 7.41172 6.55355 -12.731600 -4.441578 1.253909 11.54547 8.93579 5.16704 -2.235789 3.683258 2.516409 10.70518 11.26836 8.73398 1.398186 1.339633 5.584723 9.46029 11.57039 5.36080 -5.749865 -3.110628 -2.322640 7.53924 11.02031 7.42589 -5.119337 -0.166859 0.693990 10.29319 13.96790 9.97992 0.249470 0.036458 -0.283238 20.45580 10.21998 3.87248 -0.195440 0.095333 0.072641 16.76045 14.72959 1.84620 -1.325608 2.811491 -1.058370 18.40669 18.90518 2.98518 -0.766758 -2.127466 1.598029 9.95550 6.01322 7.33106 1.332840 0.939780 -0.230081 13.12558 8.43452 12.43747 0.429467 3.934643 -5.007152 11.93331 16.80453 8.36644 -0.155279 -0.312741 0.142072 14.16288 7.65485 3.58057 48.044138 99.278342 56.890079 15.42225 7.72623 6.25695 16.252528 3.042540 -2.247439 14.25453 4.97054 1.42633 -10.367799 31.008027 -25.856148 9.64274 9.57643 8.52089 -1.068023 0.229288 -0.472675 10.55948 11.12781 7.84382 0.924043 3.043621 -5.421151 11.24444 10.45632 4.83428 0.764232 -2.215657 -1.004947 11.25181 6.70803 7.98334 -0.902070 -0.943787 2.471555 12.40100 6.79844 6.83037 -0.460716 -0.311534 -0.632227 10.73198 7.23367 6.45897 -1.597213 -1.134067 -2.022656 6.86938 9.04978 5.49275 -0.092927 -0.394373 -0.365186 7.10982 8.63185 7.20954 1.087328 0.146097 -1.411895 8.09470 7.71044 5.95657 -0.414229 1.335029 -0.092726 8.39518 11.43895 4.49509 4.200861 0.906164 2.815463 6.55141 10.58131 7.65160 3.793067 1.828448 -1.241327 12.47257 10.33622 6.26447 -2.849897 1.299702 -16.201817 14.82292 11.25724 9.17076 -0.959994 -0.290965 -0.933622 17.00497 17.12480 3.23076 -0.618420 0.951640 0.198507 12.66976 15.80103 13.88497 0.034159 -0.008510 0.015735 12.64606 5.13685 10.65952 0.855118 2.412831 0.268721 15.88083 7.35984 10.44576 -1.704866 -0.361017 -0.159792 12.80449 9.30423 11.54973 -0.984832 -2.643070 1.584095 13.69478 9.55381 12.25521 0.268818 -3.452376 1.223685 1.85869 7.83517 0.55812 0.006980 0.002396 -0.002029 23.44925 17.96328 9.19281 0.109335 -0.091081 0.013193 19.49519 13.69443 4.55612 -0.357107 0.521526 -0.388882 28.43434 17.87045 6.17658 -0.323948 -0.523968 -0.159660 11.75441 11.37524 3.21366 -0.307652 -0.490377 1.036095 1.85542 2.08971 12.35151 0.346291 0.166516 -0.169093 25.71427 0.01152 14.37707 0.002161 -0.004250 -0.003057 21.92609 5.34171 12.54162 -0.000358 0.000687 -0.001372 14.46156 16.71436 3.76236 2.196592 -2.209336 0.155068 14.53724 16.08928 5.36686 1.896476 -1.922029 -1.444199 13.50701 15.51695 4.07437 2.800985 -1.898124 -0.159270 15.63622 15.38696 0.78911 3.021107 -1.447497 2.921617 17.61630 17.92575 4.96371 0.635146 0.494676 -1.743060 15.90557 8.36670 1.90089 1.242791 -0.119974 1.558266 17.57803 7.73038 4.79524 4.853340 -2.856116 2.406178 12.39630 6.11797 3.32086 0.621434 -0.104314 0.410943 13.25449 7.77928 1.83455 0.274361 -0.546584 -0.442497 13.36596 8.69914 8.78676 -0.233642 -0.702942 0.736469 12.89595 5.80796 5.88154 1.668948 1.052676 0.183756 14.50500 8.68071 7.37010 -1.143683 0.707721 0.172800 16.34926 7.45613 7.73708 -1.536234 0.353226 -1.993295 14.95353 5.76969 1.16334 -0.915333 -2.405090 0.470506 14.45271 4.47032 1.90389 11.635877 -27.202165 26.224124 ----------------------------------------------------------------------------------- total drift: 0.032336 -0.011304 0.024149 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -182.5400239042 eV energy without entropy= -181.6134629827 energy(sigma->0) = -182.23117026 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.732 1.551 0.023 2.306 2 0.717 1.451 0.023 2.191 3 0.670 1.450 0.016 2.137 4 0.895 0.768 0.000 1.663 5 0.891 0.783 0.000 1.674 6 0.686 1.176 0.011 1.873 7 0.739 0.988 0.223 1.950 8 0.695 1.018 0.355 2.067 9 0.831 0.931 0.114 1.876 10 0.946 0.482 0.000 1.429 11 0.813 0.534 0.029 1.376 12 0.949 0.475 0.000 1.425 13 0.882 0.534 0.038 1.453 14 0.821 0.664 0.067 1.552 15 0.949 1.575 0.733 3.257 16 0.809 0.943 0.294 2.047 17 1.304 2.654 0.004 3.962 18 1.319 2.751 0.014 4.084 19 1.299 2.679 0.005 3.984 20 1.254 2.878 0.008 4.140 21 1.329 2.504 0.000 3.833 22 1.324 2.525 0.000 3.849 23 1.314 2.557 0.001 3.872 24 1.326 2.517 0.000 3.842 25 1.129 1.636 0.003 2.768 26 1.078 1.787 0.009 2.874 27 1.142 1.562 0.000 2.704 28 1.166 2.524 0.032 3.723 29 1.071 2.025 0.011 3.108 30 1.048 2.213 0.025 3.286 31 0.149 0.002 0.000 0.152 32 0.183 0.011 0.001 0.195 33 0.085 0.001 0.000 0.086 34 0.156 0.003 0.000 0.160 35 0.159 0.004 0.000 0.163 36 0.156 0.003 0.000 0.160 37 0.161 0.002 0.000 0.163 38 0.150 0.002 0.000 0.152 39 0.151 0.002 0.000 0.153 40 0.096 0.001 0.000 0.097 41 0.124 0.003 0.000 0.127 42 0.206 0.002 0.000 0.208 43 0.096 0.000 0.000 0.096 44 0.135 0.001 0.000 0.136 45 0.097 0.000 0.000 0.097 46 0.103 0.000 0.000 0.103 47 0.103 0.000 0.000 0.104 48 0.121 0.002 0.000 0.123 49 0.119 0.002 0.000 0.121 50 0.101 0.000 0.000 0.101 51 0.099 0.000 0.000 0.099 52 0.092 0.000 0.000 0.092 53 0.098 0.000 0.000 0.098 54 0.099 0.000 0.000 0.099 55 0.100 0.000 0.000 0.100 56 0.099 0.000 0.000 0.099 57 0.098 0.000 0.000 0.098 58 0.134 0.001 0.000 0.135 59 0.135 0.001 0.000 0.136 60 0.132 0.001 0.000 0.133 61 0.083 0.000 0.000 0.083 62 0.088 0.000 0.000 0.088 63 0.098 0.000 0.000 0.098 64 0.175 0.001 0.000 0.176 65 0.141 0.001 0.000 0.141 66 0.118 0.000 0.000 0.118 67 0.102 0.000 0.000 0.102 68 0.113 0.000 0.000 0.114 69 0.115 0.001 0.000 0.117 70 0.086 0.000 0.000 0.086 71 0.144 0.003 0.000 0.147 72 0.300 0.015 0.001 0.316 -------------------------------------------------- tot 35.43 48.20 2.04 85.67 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 972.842 User time (sec): 839.700 System time (sec): 133.142 Elapsed time (sec): 973.829 Maximum memory used (kb): 1343032. Average memory used (kb): N/A Minor page faults: 567821 Major page faults: 0 Voluntary context switches: 20614