vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.03.17 08:33:46 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = M6_341_700_noD2_0.02_e5_accurate PREC = Accurate ENCUT = 700 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | 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 !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Mg 13Apr2007 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 non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 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 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M6_341_700_noD2_0.02_e5_accurate 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 0.000 0.000 0.000- 25 2.08 27 2.08 29 2.08 31 2.08 33 2.09 35 2.09 2 0.000 0.000 0.500- 26 2.08 28 2.08 30 2.08 32 2.08 34 2.09 36 2.09 3 0.060 0.880 0.250- 46 2.08 45 2.08 42 2.08 41 2.08 38 2.14 37 2.14 4 0.940 0.120 0.750- 48 2.08 47 2.08 44 2.08 43 2.08 40 2.14 39 2.14 5 0.423 0.895 0.123- 13 1.48 21 1.50 9 1.50 17 1.50 6 0.683 0.895 0.377- 14 1.48 22 1.50 10 1.50 18 1.50 7 0.577 0.105 0.877- 15 1.48 23 1.50 11 1.50 19 1.50 8 0.317 0.105 0.623- 16 1.48 24 1.50 12 1.50 20 1.50 9 0.180 0.191 0.135- 5 1.50 10 0.629 0.191 0.365- 6 1.50 11 0.820 0.809 0.865- 7 1.50 12 0.371 0.809 0.635- 8 1.50 13 0.547 0.882 0.168- 5 1.48 14 0.571 0.882 0.332- 6 1.48 15 0.453 0.118 0.832- 7 1.48 16 0.429 0.118 0.668- 8 1.48 17 0.423 0.981 0.070- 5 1.50 18 0.596 0.981 0.430- 6 1.50 19 0.577 0.019 0.930- 7 1.50 20 0.404 0.019 0.570- 8 1.50 21 0.535 0.529 0.118- 5 1.50 22 0.936 0.529 0.382- 6 1.50 23 0.465 0.471 0.882- 7 1.50 24 0.064 0.471 0.618- 8 1.50 25 0.868 0.439 0.047- 49 0.99 53 0.99 1 2.08 26 0.693 0.439 0.453- 50 0.99 54 0.99 2 2.08 27 0.132 0.561 0.953- 51 0.99 55 0.99 1 2.08 28 0.307 0.561 0.547- 52 0.99 56 0.99 2 2.08 29 0.212 0.649 0.068- 61 0.99 57 0.99 1 2.08 30 0.138 0.649 0.432- 62 0.99 58 0.99 2 2.08 31 0.788 0.351 0.932- 63 0.99 59 0.99 1 2.08 32 0.862 0.351 0.568- 64 0.99 60 0.99 2 2.08 33 0.759 0.104 0.021- 69 0.98 65 0.98 1 2.09 34 0.136 0.104 0.479- 70 0.98 66 0.98 2 2.09 35 0.241 0.896 0.979- 71 0.98 67 0.98 1 2.09 36 0.864 0.896 0.521- 72 0.98 68 0.98 2 2.09 37 0.735 0.294 0.282- 73 0.99 77 1.00 3 2.14 38 0.971 0.294 0.218- 74 0.99 78 1.00 3 2.14 39 0.265 0.706 0.718- 75 0.99 79 1.00 4 2.14 40 0.029 0.706 0.782- 76 0.99 80 1.00 4 2.14 41 0.139 0.488 0.281- 85 0.98 81 0.99 3 2.08 42 0.373 0.488 0.219- 86 0.98 82 0.99 3 2.08 43 0.861 0.512 0.719- 87 0.98 83 0.99 4 2.08 44 0.627 0.512 0.781- 88 0.98 84 0.99 4 2.08 45 0.913 0.886 0.179- 89 0.99 93 0.99 3 2.08 46 0.201 0.886 0.321- 90 0.99 94 0.99 3 2.08 47 0.087 0.114 0.821- 91 0.99 95 0.99 4 2.08 48 0.799 0.114 0.679- 92 0.99 96 0.99 4 2.08 49 0.966 0.378 0.080- 25 0.99 50 0.655 0.378 0.420- 26 0.99 51 0.034 0.622 0.920- 27 0.99 52 0.345 0.622 0.580- 28 0.99 53 0.709 0.645 0.057- 25 0.99 54 0.646 0.645 0.443- 26 0.99 55 0.291 0.355 0.943- 27 0.99 56 0.354 0.355 0.557- 28 0.99 57 0.279 0.415 0.067- 29 0.99 58 0.306 0.415 0.433- 30 0.99 59 0.721 0.585 0.933- 31 0.99 60 0.694 0.585 0.567- 32 0.99 61 0.325 0.603 0.090- 29 0.99 62 0.072 0.603 0.410- 30 0.99 63 0.675 0.397 0.910- 31 0.99 64 0.928 0.397 0.590- 32 0.99 65 0.666 0.263 0.052- 33 0.98 66 0.071 0.263 0.448- 34 0.98 67 0.334 0.737 0.948- 35 0.98 68 0.929 0.737 0.552- 36 0.98 69 0.692 0.067 0.996- 33 0.98 70 0.242 0.067 0.504- 34 0.98 71 0.308 0.933 0.004- 35 0.98 72 0.758 0.933 0.496- 36 0.98 73 0.733 0.198 0.310- 37 0.99 74 0.068 0.198 0.190- 38 0.99 75 0.267 0.802 0.690- 39 0.99 76 0.932 0.802 0.810- 40 0.99 77 0.673 0.516 0.299- 37 1.00 78 0.811 0.516 0.201- 38 1.00 79 0.327 0.484 0.701- 39 1.00 80 0.189 0.484 0.799- 40 1.00 81 0.291 0.266 0.301- 41 0.99 82 0.442 0.266 0.199- 42 0.99 83 0.709 0.734 0.699- 43 0.99 84 0.558 0.734 0.801- 44 0.99 85 0.078 0.425 0.265- 41 0.98 86 0.497 0.425 0.235- 42 0.98 87 0.922 0.575 0.735- 43 0.98 88 0.503 0.575 0.765- 44 0.98 89 0.005 0.658 0.158- 45 0.99 90 0.337 0.658 0.342- 46 0.99 91 0.995 0.342 0.842- 47 0.99 92 0.663 0.342 0.658- 48 0.99 93 0.788 0.102 0.155- 45 0.99 94 0.109 0.102 0.345- 46 0.99 95 0.212 0.898 0.845- 47 0.99 96 0.891 0.898 0.655- 48 0.99 LATTYP: Found a base centered monoclinic cell. ALAT = 10.1133203020 B/A-ratio = 0.7145146524 C/A-ratio = 2.4464189699 COS(beta) = -0.1712543186 Lattice vectors: A1 = ( 5.0564101300, -3.6130577700, -0.0502834900) A2 = ( 5.0564101400, 3.6130577700, -0.0502834900) A3 = ( -3.9944709500, 0.0000000000, 24.4168384100) 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 base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry S_2 . The point group associated with its full space group is C_2h. 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 base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry S_2 . The point group associated with its full space group is C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 890.6960 direct lattice vectors reciprocal lattice vectors 10.112820270 0.000000000 -0.100566980 0.099045518 -0.138386938 0.016203344 5.056410140 3.613057770 -0.050283490 0.000000000 0.276773875 0.000000000 -3.994470950 0.000000000 24.416838410 0.000407944 -0.000000000 0.041022081 length of vectors 10.113320302 6.214820865 24.741418636 0.170948845 0.276773875 0.041024109 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.059974340 0.880051330 0.250000000 0.940025660 0.119948670 0.750000000 0.422511040 0.894815880 0.123334760 0.682673080 0.894815880 0.376665240 0.577488960 0.105184110 0.876665240 0.317326920 0.105184110 0.623334760 0.180004140 0.191195690 0.135407370 0.628800160 0.191195690 0.364592630 0.819995860 0.808804310 0.864592630 0.371199840 0.808804310 0.635407370 0.547372280 0.881701260 0.168009240 0.570926460 0.881701260 0.331990760 0.452627720 0.118298740 0.831990760 0.429073540 0.118298740 0.668009240 0.422988660 0.980706530 0.069652310 0.596304800 0.980706530 0.430347690 0.577011340 0.019293470 0.930347690 0.403695200 0.019293470 0.569652310 0.535419150 0.528816980 0.117919640 0.935763870 0.528816980 0.382080360 0.464580850 0.471183020 0.882080360 0.064236130 0.471183020 0.617919640 0.868335100 0.438795640 0.047317580 0.692869270 0.438795640 0.452682420 0.131664900 0.561204360 0.952682420 0.307130730 0.561204360 0.547317580 0.212362240 0.649467850 0.067604300 0.138169910 0.649467850 0.432395700 0.787637760 0.350532150 0.932395700 0.861830090 0.350532150 0.567604300 0.759206490 0.104442450 0.020669350 0.136351050 0.104442450 0.479330650 0.240793510 0.895557550 0.979330650 0.863648950 0.895557550 0.520669350 0.735254150 0.294126430 0.281512220 0.970619420 0.294126430 0.218487780 0.264745850 0.705873570 0.718487780 0.029380580 0.705873570 0.781512220 0.139135780 0.488052320 0.281280110 0.372811890 0.488052320 0.218719890 0.860864220 0.511947680 0.718719890 0.627188110 0.511947680 0.781280110 0.913297040 0.886026420 0.179151260 0.200676540 0.886026420 0.320848740 0.086702960 0.113973580 0.820848740 0.799323460 0.113973580 0.679151260 0.966496640 0.378077470 0.079779630 0.655425890 0.378077470 0.420220370 0.033503360 0.621922530 0.920220370 0.344574110 0.621922530 0.579779630 0.709196200 0.644857810 0.057001880 0.645945990 0.644857810 0.442998120 0.290803800 0.355142190 0.942998120 0.354054010 0.355142190 0.557001880 0.279045010 0.414663320 0.066986400 0.306291670 0.414663320 0.433013600 0.720954990 0.585336680 0.933013600 0.693708330 0.585336680 0.566986400 0.325040740 0.602776090 0.089635170 0.072183180 0.602776090 0.410364830 0.674959260 0.397223910 0.910364830 0.927816820 0.397223910 0.589635170 0.666332010 0.262815430 0.051528850 0.070852560 0.262815430 0.448471150 0.333667990 0.737184570 0.948471150 0.929147440 0.737184570 0.551528850 0.691525080 0.066833190 0.996411410 0.241641730 0.066833190 0.503588590 0.308474920 0.933166810 0.003588590 0.758358270 0.933166810 0.496411410 0.733437850 0.198205480 0.309703870 0.068356670 0.198205480 0.190296130 0.266562150 0.801794520 0.690296130 0.931643330 0.801794520 0.809703870 0.672763660 0.516160180 0.299095770 0.811076160 0.516160180 0.200904230 0.327236340 0.483839820 0.700904230 0.188923840 0.483839820 0.799095770 0.291311540 0.266369870 0.300890530 0.442318580 0.266369870 0.199109470 0.708688460 0.733630130 0.699109470 0.557681420 0.733630130 0.800890530 0.077916970 0.424785390 0.264936250 0.497297650 0.424785390 0.235063750 0.922083030 0.575214610 0.735063750 0.502702350 0.575214610 0.764936250 0.005214690 0.658247150 0.157540070 0.336538170 0.658247150 0.342459930 0.994785310 0.341752850 0.842459930 0.663461830 0.341752850 0.657540070 0.788284550 0.102262100 0.154536570 0.109453350 0.102262100 0.345463430 0.211715450 0.897737900 0.845463430 0.890546650 0.897737900 0.654536570 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 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 4 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033015173 -0.046128979 0.005401115 0.333333333 -0.000000000 0.000000000 0.000000000 0.069193469 0.000000000 0.000000000 0.250000000 0.000000000 0.000407944 -0.000000000 0.041022081 0.000000000 0.000000000 1.000000000 Length of vectors 0.056982948 0.069193469 0.041024109 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 ----------------------------------------------------------------------------- | | | 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 !!! | | | | Your reciprocal lattice and k-lattice belong to different lattice | | classes: | | | | The reciprocal lattice is base-centered monoclinic, | | whereas your k-lattice is triclinic. | | | | Results are often still useful ... | | | ----------------------------------------------------------------------------- WARNING: IBZKPT: internal override: KBLOWUP is changed to .FALSE. ... skipping the blow-up phase ... Subroutine IBZKPT returns following result: =========================================== Found 7 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.000000 0.250000 0.000000 2.000000 0.333333 0.250000 0.000000 2.000000 -0.333333 0.250000 -0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.333333 0.500000 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.033015 -0.046129 0.005401 2.000000 0.000000 0.069193 0.000000 2.000000 0.033015 0.023064 0.005401 2.000000 -0.033015 0.115322 -0.005401 2.000000 0.000000 0.138387 0.000000 1.000000 0.033015 0.092258 0.005401 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 7 k-points in BZ NKDIM = 7 number of bands NBANDS= 224 number of dos NEDOS = 301 number of ions NIONS = 96 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 50260 dimension x,y,z NGX = 90 NGY = 54 NGZ = 216 dimension x,y,z NGXF= 180 NGYF= 108 NGZF= 432 support grid NGXF= 180 NGYF= 108 NGZF= 432 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 14.79, 14.44, 14.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.59, 28.89, 29.03 a.u. SYSTEM = M6_341_700_noD2_0.02_e5_accurate POSCAR = M6_341_700_noD2_0.02_e5_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura 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 = 700.0 eV 51.45 Ry 7.17 a.u. 21.82 13.41 53.37*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 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= -0.234E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 32.07 16.00 1.00 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 320.0000 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 = 0; SIGMA = 0.05 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 9.28 62.61 Fermi-wavevector in a.u.,A,eV,Ry = 1.163809 2.199280 18.428425 1.354451 Thomas-Fermi vector in A = 2.300354 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 LIBXC = F Libxc 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 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 Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid 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 -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions 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 64 reciprocal 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) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 890.70 direct lattice vectors reciprocal lattice vectors 10.112820270 0.000000000 -0.100566980 0.099045518 -0.138386938 0.016203344 5.056410140 3.613057770 -0.050283490 0.000000000 0.276773875 0.000000000 -3.994470950 0.000000000 24.416838410 0.000407944 -0.000000000 0.041022081 length of vectors 10.113320302 6.214820865 24.741418636 0.170948845 0.276773875 0.041024109 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.03301517 -0.04612898 0.00540111 0.167 0.00000000 0.06919347 0.00000000 0.167 0.03301517 0.02306449 0.00540111 0.167 -0.03301517 0.11532245 -0.00540111 0.167 0.00000000 0.13838694 0.00000000 0.083 0.03301517 0.09225796 0.00540111 0.167 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.33333333 -0.00000000 0.00000000 0.167 0.00000000 0.25000000 0.00000000 0.167 0.33333333 0.25000000 0.00000000 0.167 -0.33333333 0.25000000 -0.00000000 0.167 0.00000000 0.50000000 0.00000000 0.083 0.33333333 0.50000000 0.00000000 0.167 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.05997434 0.88005133 0.25000000 0.94002566 0.11994867 0.75000000 0.42251104 0.89481588 0.12333476 0.68267308 0.89481588 0.37666524 0.57748896 0.10518411 0.87666524 0.31732692 0.10518411 0.62333476 0.18000414 0.19119569 0.13540737 0.62880016 0.19119569 0.36459263 0.81999586 0.80880431 0.86459263 0.37119984 0.80880431 0.63540737 0.54737228 0.88170126 0.16800924 0.57092646 0.88170126 0.33199076 0.45262772 0.11829874 0.83199076 0.42907354 0.11829874 0.66800924 0.42298866 0.98070653 0.06965231 0.59630480 0.98070653 0.43034769 0.57701134 0.01929347 0.93034769 0.40369520 0.01929347 0.56965231 0.53541915 0.52881698 0.11791964 0.93576387 0.52881698 0.38208036 0.46458085 0.47118302 0.88208036 0.06423613 0.47118302 0.61791964 0.86833510 0.43879564 0.04731758 0.69286927 0.43879564 0.45268242 0.13166490 0.56120436 0.95268242 0.30713073 0.56120436 0.54731758 0.21236224 0.64946785 0.06760430 0.13816991 0.64946785 0.43239570 0.78763776 0.35053215 0.93239570 0.86183009 0.35053215 0.56760430 0.75920649 0.10444245 0.02066935 0.13635105 0.10444245 0.47933065 0.24079351 0.89555755 0.97933065 0.86364895 0.89555755 0.52066935 0.73525415 0.29412643 0.28151222 0.97061942 0.29412643 0.21848778 0.26474585 0.70587357 0.71848778 0.02938058 0.70587357 0.78151222 0.13913578 0.48805232 0.28128011 0.37281189 0.48805232 0.21871989 0.86086422 0.51194768 0.71871989 0.62718811 0.51194768 0.78128011 0.91329704 0.88602642 0.17915126 0.20067654 0.88602642 0.32084874 0.08670296 0.11397358 0.82084874 0.79932346 0.11397358 0.67915126 0.96649664 0.37807747 0.07977963 0.65542589 0.37807747 0.42022037 0.03350336 0.62192253 0.92022037 0.34457411 0.62192253 0.57977963 0.70919620 0.64485781 0.05700188 0.64594599 0.64485781 0.44299812 0.29080380 0.35514219 0.94299812 0.35405401 0.35514219 0.55700188 0.27904501 0.41466332 0.06698640 0.30629167 0.41466332 0.43301360 0.72095499 0.58533668 0.93301360 0.69370833 0.58533668 0.56698640 0.32504074 0.60277609 0.08963517 0.07218318 0.60277609 0.41036483 0.67495926 0.39722391 0.91036483 0.92781682 0.39722391 0.58963517 0.66633201 0.26281543 0.05152885 0.07085256 0.26281543 0.44847115 0.33366799 0.73718457 0.94847115 0.92914744 0.73718457 0.55152885 0.69152508 0.06683319 0.99641141 0.24164173 0.06683319 0.50358859 0.30847492 0.93316681 0.00358859 0.75835827 0.93316681 0.49641141 0.73343785 0.19820548 0.30970387 0.06835667 0.19820548 0.19029613 0.26656215 0.80179452 0.69029613 0.93164333 0.80179452 0.80970387 0.67276366 0.51616018 0.29909577 0.81107616 0.51616018 0.20090423 0.32723634 0.48383982 0.70090423 0.18892384 0.48383982 0.79909577 0.29131154 0.26636987 0.30089053 0.44231858 0.26636987 0.19910947 0.70868846 0.73363013 0.69910947 0.55768142 0.73363013 0.80089053 0.07791697 0.42478539 0.26493625 0.49729765 0.42478539 0.23506375 0.92208303 0.57521461 0.73506375 0.50270235 0.57521461 0.76493625 0.00521469 0.65824715 0.15754007 0.33653817 0.65824715 0.34245993 0.99478531 0.34175285 0.84245993 0.66346183 0.34175285 0.65754007 0.78828455 0.10226210 0.15453657 0.10945335 0.10226210 0.34546343 0.21171545 0.89773790 0.84546343 0.89054665 0.89773790 0.65453657 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -1.99723548 0.00000000 12.20841921 4.05779245 3.17967630 6.05392611 7.11696701 0.43338147 18.21206183 8.30467718 3.23302147 2.92395978 9.92372789 3.23302147 9.08332546 2.87008223 0.38003627 21.34202816 1.25103152 0.38003627 15.18266248 2.24623254 0.69080107 3.27850341 5.86935216 0.69080107 8.82934881 8.92852692 2.92225670 20.98748453 5.30540730 2.92225670 15.43663913 9.32261265 3.18563759 4.00287187 8.90579242 3.18563759 8.00441337 1.85214681 0.42742018 20.26311607 2.26896704 0.42742018 16.26157457 8.95823861 3.54334935 1.60883716 9.27016637 3.54334935 10.39844809 2.21652085 0.06970842 22.65715078 1.90459309 0.06970842 13.86753985 7.61748660 1.91064630 2.79878854 10.61091847 1.91064630 9.20849670 3.55727286 1.70241147 21.46719940 0.56384099 1.70241147 15.05749124 10.81103883 1.58539400 1.04595569 7.41736635 1.58539400 10.96132955 0.36372063 2.02766377 23.22003225 3.75739311 2.02766377 13.30465839 5.16151358 2.34656486 1.59666913 2.95407123 2.34656486 10.51118310 6.01324588 1.26649291 22.66931881 8.22068823 1.26649291 13.75480484 8.12325953 0.37735661 0.42307734 -0.00767483 0.37735661 11.68477488 3.05149993 3.23570116 23.84291060 11.18243429 3.23570116 12.58121306 7.79822455 1.06269578 6.78490639 10.43018052 1.06269578 5.22237885 3.37653491 2.55036199 17.48108155 0.74457894 2.55036199 19.04360909 2.75128261 1.76336123 6.82943755 5.36430209 1.76336123 5.27841467 8.42347685 1.84969654 17.43655039 5.81045737 1.84969654 18.98757327 13.00050729 3.20126464 4.23790734 5.22789778 3.20126464 7.76937790 -1.82574783 0.41179313 20.02808060 5.94686168 0.41179313 16.49661004 11.36704415 1.36601574 1.83175763 6.86136092 1.36601574 10.17552761 -0.19228469 2.24704203 22.43423031 4.31339854 2.24704203 14.09046033 10.20494692 2.32990852 1.28805827 8.02345815 2.32990852 10.71922697 0.96981254 1.28314925 22.97792967 3.15130131 1.28314925 13.54676097 4.65106462 1.49820253 1.58668267 3.46452018 1.49820253 10.52116955 6.52369484 2.11485524 22.67930527 7.71023928 2.11485524 13.74481839 5.97691664 2.17786484 2.12560941 2.13866827 2.17786484 9.98224281 5.19784282 1.43519293 22.14037853 9.03609119 1.43519293 14.28374513 7.86156797 0.94956733 1.17794533 0.25401683 0.94956733 10.92990690 3.31319149 2.66349044 23.08804261 10.92074263 2.66349044 13.33608104 3.35106843 0.24147218 24.25631119 0.77004541 0.24147218 12.26837944 7.82369103 3.37158559 0.00967675 10.40471405 3.37158559 11.99760850 7.18223024 0.71612785 7.47826326 0.93335455 0.71612785 4.62958897 3.99252922 2.89692992 16.78772468 10.24140491 2.89692992 19.63639897 8.21872618 1.86491655 7.20936094 10.00967889 1.86491655 4.79792430 2.95603328 1.74814122 17.05662700 1.16508057 1.74814122 19.46806364 3.09095808 0.96240973 7.30410512 5.02462662 0.96240973 4.80374710 8.08380138 2.65064804 16.96188282 6.15013284 2.65064804 19.46224084 1.87756931 1.53477415 6.43971004 6.23801559 1.53477415 5.66814219 9.29719015 2.07828362 17.82627790 4.93674387 2.07828362 18.59784575 2.75181355 2.37828498 3.81300704 5.36377135 2.37828498 8.29484518 8.42294591 1.23477279 20.45298090 5.81098811 1.23477279 15.97114276 7.87156726 0.36947887 3.68887697 0.24401754 0.36947887 8.41897526 3.30319220 3.24357890 20.57711097 10.93074192 3.24357890 15.84701268 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 37531 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 37456 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 37452 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 37497 k-point 5 : -0.3333 0.2500-0.0000 plane waves: 37472 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 37408 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 37444 maximum and minimum number of plane-waves per node : 37531 37408 maximum number of plane-waves: 37531 maximum index in each direction: IXMAX= 22 IYMAX= 13 IZMAX= 53 IXMIN= -22 IYMIN= -13 IZMIN= -53 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 NGX is ok and might be reduce to 90 NGY is ok and might be reduce to 54 NGZ is ok and might be reduce to 216 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 303501. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 166960. kBytes fftplans : 13512. kBytes grid : 62296. kBytes one-center: 778. kBytes wavefun : 29955. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 27 NGZ =107 (NGX =180 NGY =108 NGZ =432) gives a total of 124227 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 320.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 2004 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.184 Maximum number of real-space cells 4x 6x 1 Maximum number of reciprocal cells 3x 2x 6 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2270040E+04 (-0.1909583E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -7346.31643423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1094.17307281 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01247921 eigenvalues EBANDS = -867.69221927 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2270.04038648 eV energy without entropy = 2270.05286569 energy(sigma->0) = 2270.04662609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) :-0.2642053E+04 (-0.2559494E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -7346.31643423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1094.17307281 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3509.75765536 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -372.01257039 eV energy without entropy = -372.01257039 energy(sigma->0) = -372.01257039 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1856813E+03 (-0.1846791E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -7346.31643423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1094.17307281 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3695.43893561 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -557.69385064 eV energy without entropy = -557.69385064 energy(sigma->0) = -557.69385064 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2419565E+01 (-0.2411104E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -7346.31643423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1094.17307281 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3697.85850012 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -560.11341515 eV energy without entropy = -560.11341515 energy(sigma->0) = -560.11341515 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4211950E-01 (-0.4209085E-01) number of electron 320.0000017 magnetization augmentation part 29.7242884 magnetization Broyden mixing: rms(total) = 0.91163E+01 rms(broyden)= 0.91161E+01 rms(prec ) = 0.92511E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -7346.31643423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1094.17307281 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3697.90061962 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -560.15553465 eV energy without entropy = -560.15553465 energy(sigma->0) = -560.15553465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5386846E+02 (-0.1904626E+02) number of electron 320.0000015 magnetization augmentation part 24.6727588 magnetization Broyden mixing: rms(total) = 0.40144E+01 rms(broyden)= 0.40143E+01 rms(prec ) = 0.40297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 1.4275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -7991.31742414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1137.78377032 PAW double counting = 22357.93473706 -22222.72598955 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3030.01131448 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.28707443 eV energy without entropy = -506.28707443 energy(sigma->0) = -506.28707443 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.1315885E+00 (-0.1090250E+01) number of electron 320.0000015 magnetization augmentation part 24.3323361 magnetization Broyden mixing: rms(total) = 0.18780E+01 rms(broyden)= 0.18780E+01 rms(prec ) = 0.18860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6165 0.9907 2.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -8103.03723619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1145.81690388 PAW double counting = 29890.88834251 -29754.57707127 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2927.29557123 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.15548594 eV energy without entropy = -506.15548594 energy(sigma->0) = -506.15548594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1867799E+00 (-0.7614586E-01) number of electron 320.0000015 magnetization augmentation part 24.5407680 magnetization Broyden mixing: rms(total) = 0.27155E+00 rms(broyden)= 0.27155E+00 rms(prec ) = 0.27497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 2.3588 1.0847 1.0847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -8142.56905498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1149.19529736 PAW double counting = 34704.55668127 -34567.50731793 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2891.69345810 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.96870600 eV energy without entropy = -505.96870600 energy(sigma->0) = -505.96870600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1563428E-01 (-0.6578523E-02) number of electron 320.0000015 magnetization augmentation part 24.4760601 magnetization Broyden mixing: rms(total) = 0.93131E-01 rms(broyden)= 0.93130E-01 rms(prec ) = 0.95111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5795 2.5420 1.0055 1.0055 1.7651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -8159.16006937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.44995187 PAW double counting = 34913.47049165 -34776.78346336 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2876.01039745 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.98434029 eV energy without entropy = -505.98434029 energy(sigma->0) = -505.98434029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1284108E-01 (-0.1392891E-02) number of electron 320.0000015 magnetization augmentation part 24.4683772 magnetization Broyden mixing: rms(total) = 0.28984E-01 rms(broyden)= 0.28984E-01 rms(prec ) = 0.29823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5747 2.5169 2.3333 1.0562 1.0562 0.9108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -8165.26074495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.94532660 PAW double counting = 34903.04965244 -34766.46651792 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2870.31404391 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.99718137 eV energy without entropy = -505.99718137 energy(sigma->0) = -505.99718137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2070434E-02 (-0.2770670E-03) number of electron 320.0000015 magnetization augmentation part 24.4757834 magnetization Broyden mixing: rms(total) = 0.77164E-02 rms(broyden)= 0.77161E-02 rms(prec ) = 0.82977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 2.6401 2.3497 1.0157 1.0157 1.0620 1.0620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -8165.06802320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.93690728 PAW double counting = 34770.34099025 -34633.76800430 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2870.49026820 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.99925180 eV energy without entropy = -505.99925180 energy(sigma->0) = -505.99925180 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.3235054E-03 (-0.4921144E-04) number of electron 320.0000015 magnetization augmentation part 24.4753640 magnetization Broyden mixing: rms(total) = 0.55892E-02 rms(broyden)= 0.55890E-02 rms(prec ) = 0.58974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5280 2.7566 2.4816 0.9387 1.1635 1.1635 1.0959 1.0959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -8165.58809453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.97548895 PAW double counting = 34762.61719137 -34626.04558088 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2870.00772658 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.99957531 eV energy without entropy = -505.99957531 energy(sigma->0) = -505.99957531 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.9214809E-04 (-0.9335028E-05) number of electron 320.0000015 magnetization augmentation part 24.4760078 magnetization Broyden mixing: rms(total) = 0.33202E-02 rms(broyden)= 0.33202E-02 rms(prec ) = 0.34945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6117 3.0298 2.4595 2.3182 0.9521 1.0531 1.0531 1.0139 1.0139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = -10294.92544313 -Hartree energ DENC = -8165.73268242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.98605857 PAW double counting = 34752.13396330 -34615.55827258 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2869.87788069 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.99966745 eV energy without entropy = -505.99966745 energy(sigma->0) = -505.99966745 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.9042808E-05 (-0.4435754E-05) number of electron 320.0000015 magnetization augmentation part 24.4760078 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 443.31751159 Ewald energy TEWEN = 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-0.002192 3.09096 0.96241 7.30411 -0.010744 0.011139 -0.009369 5.02463 0.96241 4.80375 0.010744 0.011139 0.009369 8.08380 2.65065 16.96188 0.010744 -0.011139 0.009369 6.15013 2.65065 19.46224 -0.010744 -0.011139 -0.009369 1.87757 1.53477 6.43971 0.004214 0.001598 -0.016942 6.23802 1.53477 5.66814 -0.004214 0.001598 0.016942 9.29719 2.07828 17.82628 -0.004214 -0.001598 0.016942 4.93674 2.07828 18.59785 0.004214 -0.001598 -0.016942 2.75181 2.37828 3.81301 0.000575 0.005320 0.004089 5.36377 2.37828 8.29485 -0.000575 0.005320 -0.004089 8.42295 1.23477 20.45298 -0.000575 -0.005320 -0.004089 5.81099 1.23477 15.97114 0.000575 -0.005320 0.004089 7.87157 0.36948 3.68888 0.012734 0.014797 0.032062 0.24402 0.36948 8.41898 -0.012734 0.014797 -0.032062 3.30319 3.24358 20.57711 -0.012734 -0.014797 -0.032062 10.93074 3.24358 15.84701 0.012734 -0.014797 0.032062 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -505.9996764975 eV energy without entropy= -505.9996764975 energy(sigma->0) = -505.99967650 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1041819E-02 (-0.7412136E-01) number of electron 320.0000013 magnetization augmentation part 24.4880885 magnetization free energy = -0.506000709274E+03 energy without entropy= -0.506000709274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2381544E-03 (-0.1749919E-02) number of electron 320.0000013 magnetization augmentation part 24.4780553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 1.4255 free energy = -0.506000947428E+03 energy without entropy= -0.506000947428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2640522E-03 (-0.1478931E-03) number of electron 320.0000013 magnetization augmentation part 24.4704092 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 1.0696 1.9516 free energy = -0.506000683376E+03 energy without entropy= -0.506000683376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4016625E-04 (-0.2753227E-04) number of electron 320.0000013 magnetization augmentation part 24.4736108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 2.2848 1.0128 1.0128 free energy = -0.506000643210E+03 energy without entropy= -0.506000643210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1757799E-06 (-0.2739293E-05) number of electron 320.0000013 magnetization augmentation part 24.4736108 magnetization free energy = -0.506000643034E+03 energy without entropy= -0.506000643034E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3719 2 -39.3719 3 -39.7384 4 -39.7384 5 -95.8309 6 -95.8309 7 -95.8309 8 -95.8309 9 -75.4861 10 -75.4861 11 -75.4861 12 -75.4861 13 -75.4304 14 -75.4304 15 -75.4304 16 -75.4304 17 -75.4325 18 -75.4325 19 -75.4325 20 -75.4325 21 -75.4671 22 -75.4671 23 -75.4671 24 -75.4671 25 -75.5121 26 -75.5121 27 -75.5121 28 -75.5121 29 -75.3404 30 -75.3404 31 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-0.019094 0.007674 9.92349 3.23372 9.08210 0.013573 -0.019094 -0.007674 2.86440 0.37999 21.34470 0.013573 0.019094 -0.007674 1.24734 0.37999 15.18438 -0.013573 0.019094 0.007674 2.24457 0.69098 3.27817 0.030951 -0.044249 -0.016059 5.86975 0.69098 8.82920 -0.030951 -0.044249 0.016059 8.92626 2.92274 20.98831 -0.030951 0.044249 0.016059 5.30108 2.92274 15.43728 0.030951 0.044249 -0.016059 9.32527 3.18502 4.00198 -0.033324 -0.008347 -0.042931 8.90466 3.18502 8.00190 0.033324 -0.008347 0.042931 1.84556 0.42869 20.26450 0.033324 0.008347 0.042931 2.26617 0.42869 16.26458 -0.033324 0.008347 -0.042931 8.96095 3.54571 1.60539 -0.024516 0.005262 0.051142 9.26898 3.54571 10.39848 0.024516 0.005262 -0.051142 2.20988 0.06801 22.66108 0.024516 -0.005262 -0.051142 1.90185 0.06801 13.86800 -0.024516 -0.005262 0.051142 7.61730 1.90981 2.79725 0.029820 0.059517 0.001348 10.61263 1.90981 9.20662 -0.029820 0.059517 -0.001348 3.55353 1.70390 21.46923 -0.029820 -0.059517 -0.001348 0.55820 1.70390 15.05985 0.029820 -0.059517 0.001348 10.81331 1.58534 1.04260 -0.017973 -0.003664 -0.022114 7.41662 1.58534 10.96127 0.017973 -0.003664 0.022114 0.35753 2.02837 23.22388 0.017973 0.003664 0.022114 3.75421 2.02837 13.30521 -0.017973 0.003664 -0.022114 5.16293 2.34740 1.59502 -0.066321 -0.042962 -0.034540 2.95138 2.34740 10.51234 0.066321 -0.042962 0.034540 6.00790 1.26631 22.67146 0.066321 0.042962 0.034540 8.21945 1.26631 13.75414 -0.066321 0.042962 -0.034540 8.12337 0.37768 0.42213 0.061548 -0.058936 -0.032486 -0.00905 0.37768 11.68524 -0.061548 -0.058936 0.032486 3.04746 3.23603 23.84435 -0.061548 0.058936 0.032486 11.17988 3.23603 12.58124 0.061548 0.058936 -0.032486 7.79734 1.06417 6.78456 -0.034984 -0.059186 -0.047433 10.43259 1.06417 5.21931 0.034984 -0.059186 0.047433 3.37349 2.54954 17.48192 0.034984 0.059186 0.047433 0.73824 2.54954 19.04716 -0.034984 0.059186 -0.047433 2.74964 1.76288 6.82801 0.033311 0.016639 -0.024316 5.36468 1.76288 5.27936 -0.033311 0.016639 0.024316 8.42119 1.85083 17.43847 -0.033311 -0.016639 0.024316 5.80616 1.85083 18.98712 0.033311 -0.016639 -0.024316 13.00352 3.20064 4.23439 0.025790 0.046970 0.024863 5.22641 3.20064 7.76948 -0.025790 0.046970 -0.024863 -1.83269 0.41307 20.03209 -0.025790 -0.046970 -0.024863 5.94442 0.41307 16.49700 0.025790 -0.046970 0.024863 11.36848 1.36602 1.82833 -0.006778 -0.012790 0.008375 6.86145 1.36602 10.17554 0.006778 -0.012790 -0.008375 -0.19765 2.24770 22.43814 0.006778 0.012790 -0.008375 4.30939 2.24770 14.09094 -0.006778 0.012790 0.008375 10.20748 2.32961 1.28538 -0.002411 -0.008750 -0.003280 8.02245 2.32961 10.71850 0.002411 -0.008750 0.003280 0.96335 1.28411 22.98110 0.002411 0.008750 0.003280 3.14838 1.28411 13.54798 -0.002411 0.008750 -0.003280 4.65162 1.49742 1.58529 0.029629 0.038805 -0.006518 3.46270 1.49742 10.52208 -0.029629 0.038805 0.006518 6.51921 2.11629 22.68119 -0.029629 -0.038805 0.006518 7.70813 2.11629 13.74440 0.029629 -0.038805 -0.006518 5.97728 2.17860 2.12356 0.026370 -0.000074 0.011273 2.13704 2.17860 9.98380 -0.026370 -0.000074 -0.011273 5.19356 1.43511 22.14292 -0.026370 0.000074 -0.011273 9.03379 1.43511 14.28267 0.026370 0.000074 0.011273 7.86375 0.94940 1.17502 -0.033564 0.050280 0.055088 0.25056 0.94940 10.93235 0.033564 0.050280 -0.055088 3.30708 2.66432 23.09146 0.033564 -0.050280 -0.055088 10.92027 2.66432 13.33413 -0.033564 -0.050280 0.055088 3.34617 0.24146 24.25820 -0.025808 0.000061 -0.035640 0.76556 0.24146 12.27089 0.025808 0.000061 0.035640 7.82466 3.37225 0.00828 0.025808 -0.000061 0.035640 10.40527 3.37225 11.99559 -0.025808 -0.000061 -0.035640 7.18322 0.71592 7.47784 0.006696 -0.012470 0.027792 0.93110 0.71592 4.62952 -0.006696 -0.012470 -0.027792 3.98762 2.89780 16.78864 -0.006696 0.012470 -0.027792 10.23973 2.89780 19.63696 0.006696 0.012470 0.027792 8.21873 1.86324 7.20799 0.030604 0.038603 0.039004 10.01120 1.86324 4.79588 -0.030604 0.038603 -0.039004 2.95210 1.75047 17.05849 -0.030604 -0.038603 -0.039004 1.15963 1.75047 19.47060 0.030604 -0.038603 0.039004 3.08918 0.96312 7.30388 -0.007989 -0.003656 -0.004338 5.02514 0.96312 4.80349 0.007989 -0.003656 0.004338 8.08165 2.65059 16.96260 0.007989 0.003656 0.004338 6.14570 2.65059 19.46299 -0.007989 0.003656 -0.004338 1.87643 1.53513 6.43934 -0.033779 -0.009982 -0.034411 6.23789 1.53513 5.66803 0.033779 -0.009982 0.034411 9.29440 2.07858 17.82714 0.033779 0.009982 0.034411 4.93295 2.07858 18.59845 -0.033779 0.009982 -0.034411 2.75150 2.37897 3.81299 -0.007757 -0.036571 -0.030564 5.36282 2.37897 8.29437 0.007757 -0.036571 0.030564 8.41934 1.23474 20.45348 0.007757 0.036571 0.030564 5.80801 1.23474 15.97211 -0.007757 0.036571 -0.030564 7.87327 0.37026 3.68872 0.009752 -0.006096 0.032067 0.24105 0.37026 8.41864 -0.009752 -0.006096 -0.032067 3.29756 3.24345 20.57776 -0.009752 0.006096 -0.032067 10.92978 3.24345 15.84784 0.009752 0.006096 0.032067 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0006430339 eV energy without entropy= -506.0006430339 energy(sigma->0) = -506.00064303 d Force = 0.5521658E-03[-0.301E-02, 0.411E-02] d Energy = 0.9665364E-03-0.414E-03 d Force = 0.3943747E+01[ 0.392E+01, 0.396E+01] d Ewald = 0.1259961E+01 0.268E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000967 1 .order -0.000954 -0.004703 0.002795 (g-gl).g = 0.470E-02 g.g = 0.470E-02 gl.gl = 0.000E+00 g(Force) = 0.411E-02 g(Stress)= 0.590E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.62726 (harmonic = 0.62726) maximal distance =0.00126225 next E = -506.001151 (d E = -0.00147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.5330117E-03 (-0.1027586E-01) number of electron 320.0000014 magnetization augmentation part 24.4684035 magnetization free energy = -0.506001176221E+03 energy without entropy= -0.506001176221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1656753E-04 (-0.2412209E-03) number of electron 320.0000014 magnetization augmentation part 24.4724000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 1.4365 free energy = -0.506001192789E+03 energy without entropy= -0.506001192789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3536924E-04 (-0.2206887E-04) number of electron 320.0000014 magnetization augmentation part 24.4752416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 1.0822 1.9330 free energy = -0.506001157420E+03 energy without entropy= -0.506001157420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5643938E-05 (-0.4150641E-05) number of electron 320.0000014 magnetization augmentation part 24.4752416 magnetization free energy = -0.506001151776E+03 energy without entropy= -0.506001151776E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3681 2 -39.3681 3 -39.7343 4 -39.7343 5 -95.8271 6 -95.8271 7 -95.8271 8 -95.8271 9 -75.4854 10 -75.4854 11 -75.4854 12 -75.4854 13 -75.4291 14 -75.4291 15 -75.4291 16 -75.4291 17 -75.4290 18 -75.4290 19 -75.4290 20 -75.4290 21 -75.4673 22 -75.4673 23 -75.4673 24 -75.4673 25 -75.5089 26 -75.5089 27 -75.5089 28 -75.5089 29 -75.3402 30 -75.3402 31 -75.3402 32 -75.3402 33 -75.6644 34 -75.6644 35 -75.6644 36 -75.6644 37 -75.9818 38 -75.9818 39 -75.9818 40 -75.9818 41 -75.6692 42 -75.6692 43 -75.6692 44 -75.6692 45 -75.7338 46 -75.7338 47 -75.7338 48 -75.7338 49 -39.0636 50 -39.0635 51 -39.0636 52 -39.0635 53 -38.9920 54 -38.9920 55 -38.9920 56 -38.9920 57 -38.7714 58 -38.7714 59 -38.7714 60 -38.7714 61 -38.9464 62 -38.9464 63 -38.9464 64 -38.9464 65 -39.2926 66 -39.2925 67 -39.2926 68 -39.2925 69 -39.2659 70 -39.2659 71 -39.2659 72 -39.2659 73 -39.4197 74 -39.4197 75 -39.4197 76 -39.4197 77 -39.1431 78 -39.1431 79 -39.1431 80 -39.1431 81 -39.0200 82 -39.0200 83 -39.0200 84 -39.0200 85 -39.2775 86 -39.2776 87 -39.2775 88 -39.2776 89 -39.2676 90 -39.2676 91 -39.2676 92 -39.2676 93 -39.1825 94 -39.1825 95 -39.1825 96 -39.1825 E-fermi : -1.4129 XC(G=0): -8.1603 alpha+bet : -6.5355 Fermi energy: -1.4129433919 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1594 2.00000 2 -24.1585 2.00000 3 -24.1576 2.00000 4 -24.1567 2.00000 5 -20.7998 2.00000 6 -20.7958 2.00000 7 -20.6154 2.00000 8 -20.5992 2.00000 9 -20.5098 2.00000 10 -20.5001 2.00000 11 -20.3861 2.00000 12 -20.3775 2.00000 13 -20.3703 2.00000 14 -20.3569 2.00000 15 -20.3210 2.00000 16 -20.2916 2.00000 17 -20.2818 2.00000 18 -20.2807 2.00000 19 -20.2677 2.00000 20 -20.2519 2.00000 21 -20.1941 2.00000 22 -20.1926 2.00000 23 -20.1904 2.00000 24 -20.1879 2.00000 25 -20.1159 2.00000 26 -20.1005 2.00000 27 -20.0406 2.00000 28 -20.0343 2.00000 29 -19.9190 2.00000 30 -19.9175 2.00000 31 -19.9128 2.00000 32 -19.9101 2.00000 33 -19.8610 2.00000 34 -19.8599 2.00000 35 -19.8519 2.00000 36 -19.8518 2.00000 37 -19.8141 2.00000 38 -19.7991 2.00000 39 -19.7809 2.00000 40 -19.7689 2.00000 41 -10.0874 2.00000 42 -10.0549 2.00000 43 -10.0387 2.00000 44 -10.0044 2.00000 45 -8.8763 2.00000 46 -8.8653 2.00000 47 -8.7752 2.00000 48 -8.7584 2.00000 49 -8.7276 2.00000 50 -8.7161 2.00000 51 -8.6711 2.00000 52 -8.6653 2.00000 53 -8.5447 2.00000 54 -8.5439 2.00000 55 -8.5347 2.00000 56 -8.5126 2.00000 57 -8.4791 2.00000 58 -8.4790 2.00000 59 -8.3997 2.00000 60 -8.3675 2.00000 61 -8.2404 2.00000 62 -8.2351 2.00000 63 -8.2265 2.00000 64 -8.2009 2.00000 65 -8.0652 2.00000 66 -8.0600 2.00000 67 -8.0225 2.00000 68 -8.0099 2.00000 69 -7.3350 2.00000 70 -7.3153 2.00000 71 -7.2972 2.00000 72 -7.2887 2.00000 73 -7.1387 2.00000 74 -7.0754 2.00000 75 -6.9844 2.00000 76 -6.9051 2.00000 77 -6.7664 2.00000 78 -6.7513 2.00000 79 -6.6460 2.00000 80 -6.6412 2.00000 81 -6.2089 2.00000 82 -6.1988 2.00000 83 -6.1578 2.00000 84 -6.1524 2.00000 85 -5.6666 2.00000 86 -5.6516 2.00000 87 -5.5042 2.00000 88 -5.4844 2.00000 89 -5.3073 2.00000 90 -5.3061 2.00000 91 -5.1234 2.00000 92 -5.0815 2.00000 93 -5.0358 2.00000 94 -5.0248 2.00000 95 -4.9729 2.00000 96 -4.9240 2.00000 97 -4.9129 2.00000 98 -4.9061 2.00000 99 -4.8806 2.00000 100 -4.7843 2.00000 101 -4.7207 2.00000 102 -4.7162 2.00000 103 -4.5570 2.00000 104 -4.5500 2.00000 105 -3.9611 2.00000 106 -3.9526 2.00000 107 -3.9199 2.00000 108 -3.9131 2.00000 109 -3.8980 2.00000 110 -3.8862 2.00000 111 -3.8588 2.00000 112 -3.8434 2.00000 113 -3.7780 2.00000 114 -3.7633 2.00000 115 -3.6874 2.00000 116 -3.6371 2.00000 117 -3.5726 2.00000 118 -3.5610 2.00000 119 -3.5593 2.00000 120 -3.5578 2.00000 121 -3.5254 2.00000 122 -3.5131 2.00000 123 -3.5118 2.00000 124 -3.5053 2.00000 125 -3.3301 2.00000 126 -3.3219 2.00000 127 -3.2891 2.00000 128 -3.2863 2.00000 129 -3.0196 2.00000 130 -3.0182 2.00000 131 -2.6905 2.00000 132 -2.6876 2.00000 133 -2.6290 2.00000 134 -2.6159 2.00000 135 -2.5845 2.00000 136 -2.5695 2.00000 137 -2.4860 2.00000 138 -2.4538 2.00000 139 -2.4346 2.00000 140 -2.4245 2.00000 141 -2.4177 2.00000 142 -2.3504 2.00000 143 -2.2799 2.00000 144 -2.2534 2.00000 145 -2.1043 2.00000 146 -2.0940 2.00000 147 -2.0019 2.00000 148 -1.9805 2.00000 149 -1.8720 2.00000 150 -1.8688 2.00000 151 -1.8651 2.00000 152 -1.8573 2.00000 153 -1.8442 2.00000 154 -1.8411 2.00000 155 -1.8384 2.00000 156 -1.8380 2.00000 157 -1.7928 2.00000 158 -1.7532 2.00000 159 -1.7118 2.00000 160 -1.6841 2.00000 161 3.5431 0.00000 162 3.9496 0.00000 163 4.0139 0.00000 164 4.8378 0.00000 165 5.3104 0.00000 166 6.0232 0.00000 167 6.4487 0.00000 168 6.6070 0.00000 169 6.6397 0.00000 170 6.8136 0.00000 171 6.8466 0.00000 172 6.9467 0.00000 173 6.9511 0.00000 174 7.0106 0.00000 175 7.0823 0.00000 176 7.0986 0.00000 177 7.1768 0.00000 178 7.2397 0.00000 179 7.3562 0.00000 180 7.5256 0.00000 181 7.5750 0.00000 182 7.6345 0.00000 183 7.6958 0.00000 184 7.7166 0.00000 185 7.8565 0.00000 186 7.8626 0.00000 187 7.9003 0.00000 188 8.0168 0.00000 189 8.1440 0.00000 190 8.2046 0.00000 191 8.2817 0.00000 192 8.3035 0.00000 193 8.3891 0.00000 194 8.4254 0.00000 195 8.5973 0.00000 196 8.6286 0.00000 197 8.6720 0.00000 198 8.7653 0.00000 199 8.7861 0.00000 200 8.8299 0.00000 201 8.8848 0.00000 202 8.9782 0.00000 203 8.9881 0.00000 204 9.1265 0.00000 205 9.1291 0.00000 206 9.1808 0.00000 207 9.2216 0.00000 208 9.2337 0.00000 209 9.4029 0.00000 210 9.4220 0.00000 211 9.4289 0.00000 212 9.4729 0.00000 213 9.6710 0.00000 214 9.8244 0.00000 215 9.8654 0.00000 216 9.8713 0.00000 217 9.9657 0.00000 218 10.0280 0.00000 219 10.0581 0.00000 220 10.1813 0.00000 221 10.1926 0.00000 222 10.2492 0.00000 223 10.3115 0.00000 224 10.3248 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.1546 2.00000 2 -24.1538 2.00000 3 -24.1532 2.00000 4 -24.1521 2.00000 5 -20.7706 2.00000 6 -20.7696 2.00000 7 -20.6416 2.00000 8 -20.6349 2.00000 9 -20.5028 2.00000 10 -20.4986 2.00000 11 -20.4642 2.00000 12 -20.4300 2.00000 13 -20.4236 2.00000 14 -20.3741 2.00000 15 -20.3369 2.00000 16 -20.3266 2.00000 17 -20.2992 2.00000 18 -20.2858 2.00000 19 -20.2810 2.00000 20 -20.2637 2.00000 21 -20.2430 2.00000 22 -20.2190 2.00000 23 -20.1887 2.00000 24 -20.1737 2.00000 25 -20.1440 2.00000 26 -20.1026 2.00000 27 -20.0984 2.00000 28 -20.0556 2.00000 29 -19.9029 2.00000 30 -19.9004 2.00000 31 -19.8887 2.00000 32 -19.8856 2.00000 33 -19.8689 2.00000 34 -19.8524 2.00000 35 -19.8402 2.00000 36 -19.8298 2.00000 37 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0.005961 6.14735 2.65061 19.46271 -0.008831 -0.001412 -0.005961 1.87686 1.53500 6.43948 -0.019395 -0.005671 -0.027920 6.23793 1.53500 5.66807 0.019395 -0.005671 0.027920 9.29544 2.07847 17.82682 0.019395 0.005671 0.027920 4.93436 2.07847 18.59822 -0.019395 0.005671 -0.027920 2.75161 2.37872 3.81300 -0.004619 -0.021052 -0.017788 5.36318 2.37872 8.29455 0.004619 -0.021052 0.017788 8.42068 1.23475 20.45330 0.004619 0.021052 0.017788 5.80912 1.23475 15.97175 -0.004619 0.021052 -0.017788 7.87264 0.36997 3.68878 0.010816 0.002120 0.031574 0.24216 0.36997 8.41877 -0.010816 0.002120 -0.031574 3.29966 3.24350 20.57752 -0.010816 -0.002120 -0.031574 10.93014 3.24350 15.84753 0.010816 -0.002120 0.031574 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0011517757 eV energy without entropy= -506.0011517757 energy(sigma->0) = -506.00115178 d Force = 0.6142925E-03[ 0.107E-03, 0.112E-02] d Energy = 0.5087418E-03 0.106E-03 d Force =-0.1465277E+01[-0.147E+01,-0.146E+01] d Ewald =-0.4649529E+00-0.100E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.1832681E-02 (-0.2895904E-01) number of electron 320.0000014 magnetization augmentation part 24.4804690 magnetization free energy = -0.506002990100E+03 energy without entropy= -0.506002990100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1930499E-04 (-0.5613747E-03) number of electron 320.0000014 magnetization augmentation part 24.4719753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2092 1.2092 free energy = -0.506003009405E+03 energy without entropy= -0.506003009405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.9067652E-04 (-0.2862070E-04) number of electron 320.0000014 magnetization augmentation part 24.4691294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 1.0980 1.6891 free energy = -0.506002918729E+03 energy without entropy= -0.506002918729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1784779E-04 (-0.5491344E-05) number of electron 320.0000014 magnetization augmentation part 24.4706352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 2.2987 1.0029 1.0029 free energy = -0.506002900881E+03 energy without entropy= -0.506002900881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1680248E-05 (-0.9017106E-06) number of electron 320.0000014 magnetization augmentation part 24.4706352 magnetization free energy = -0.506002899201E+03 energy without entropy= -0.506002899201E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3698 2 -39.3698 3 -39.7388 4 -39.7388 5 -95.8307 6 -95.8307 7 -95.8307 8 -95.8307 9 -75.4869 10 -75.4869 11 -75.4869 12 -75.4869 13 -75.4326 14 -75.4326 15 -75.4326 16 -75.4326 17 -75.4294 18 -75.4294 19 -75.4294 20 -75.4294 21 -75.4728 22 -75.4728 23 -75.4728 24 -75.4728 25 -75.5139 26 -75.5139 27 -75.5139 28 -75.5139 29 -75.3415 30 -75.3415 31 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0.005152 -0.006398 9.92370 3.23357 9.08161 -0.000950 0.005152 0.006398 2.86241 0.38028 21.34590 -0.000950 -0.005152 0.006398 1.24563 0.38028 15.18534 0.000950 -0.005152 -0.006398 2.24452 0.69033 3.27785 0.020129 -0.027814 -0.007974 5.86933 0.69033 8.82946 -0.020129 -0.027814 0.007974 8.92481 2.92352 20.98909 -0.020129 0.027814 0.007974 5.30000 2.92352 15.43749 0.020129 0.027814 -0.007974 9.32573 3.18464 4.00091 -0.022068 -0.010492 -0.027865 8.90489 3.18464 8.00175 0.022068 -0.010492 0.027865 1.84360 0.42921 20.26604 0.022068 0.010492 0.027865 2.26444 0.42921 16.26520 -0.022068 0.010492 -0.027865 8.96161 3.54644 1.60497 -0.026142 -0.005172 0.049573 9.26901 3.54644 10.39769 0.026142 -0.005172 -0.049573 2.20772 0.06740 22.66198 0.026142 0.005172 -0.049573 1.90032 0.06740 13.86925 -0.026142 0.005172 0.049573 7.61787 1.91045 2.79669 0.014953 0.028133 -0.006315 10.61276 1.91045 9.20597 -0.014953 0.028133 0.006315 3.55147 1.70340 21.47025 -0.014953 -0.028133 0.006315 0.55657 1.70340 15.06098 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0.009620 -0.000980 0.015459 3.08842 0.96325 7.30385 -0.007969 0.000983 -0.007708 5.02543 0.96325 4.80346 0.007969 0.000983 0.007708 8.08091 2.65060 16.96309 0.007969 -0.000983 0.007708 6.14390 2.65060 19.46349 -0.007969 -0.000983 -0.007708 1.87545 1.53505 6.43880 -0.006116 -0.002048 -0.023960 6.23841 1.53505 5.66851 0.006116 -0.002048 0.023960 9.29389 2.07880 17.82815 0.006116 0.002048 0.023960 4.93092 2.07880 18.59843 -0.006116 0.002048 -0.023960 2.75126 2.37856 3.81253 -0.000026 0.006197 -0.003182 5.36260 2.37856 8.29478 0.000026 0.006197 0.003182 8.41807 1.23529 20.45442 0.000026 -0.006197 0.003182 5.80673 1.23529 15.97216 -0.000026 -0.006197 -0.003182 7.87408 0.37040 3.68905 0.007249 0.007716 0.016943 0.23978 0.37040 8.41826 -0.007249 0.007716 -0.016943 3.29526 3.24345 20.57790 -0.007249 -0.007716 -0.016943 10.92955 3.24345 15.84868 0.007249 -0.007716 0.016943 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0028992008 eV energy without entropy= -506.0028992008 energy(sigma->0) = -506.00289920 d Force = 0.1529174E-02[ 0.103E-02, 0.203E-02] d Energy = 0.1747425E-02-0.218E-03 d Force = 0.6986466E+00[ 0.699E+00, 0.698E+00] d Ewald =-0.1318898E+01 0.202E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001747 1 .order -0.001723 -0.002276 -0.001170 (g-gl).g = 0.432E-02 g.g = 0.434E-02 gl.gl = 0.470E-02 g(Force) = 0.416E-02 g(Stress)= 0.180E-03 ortho = 0.293E-04 gamma = 0.91761 trial = 0.52071 opt step = 1.07178 (harmonic = 1.07178) maximal distance =0.00319711 next E = -506.003494 (d E = -0.00234) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.7373468E-03 (-0.3244357E-01) number of electron 320.0000013 magnetization augmentation part 24.4769571 magnetization free energy = -0.506003638228E+03 energy without entropy= -0.506003638228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3060038E-04 (-0.6298701E-03) number of electron 320.0000013 magnetization augmentation part 24.4680957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2149 1.2149 free energy = -0.506003668828E+03 energy without entropy= -0.506003668828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1018073E-03 (-0.3159382E-04) number of electron 320.0000013 magnetization augmentation part 24.4651318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 1.0895 1.7018 free energy = -0.506003567021E+03 energy without entropy= -0.506003567021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1993114E-04 (-0.6071814E-05) number of electron 320.0000013 magnetization augmentation part 24.4666889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 2.2955 1.0045 1.0045 free energy = -0.506003547090E+03 energy without entropy= -0.506003547090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1847835E-05 (-0.9794982E-06) number of electron 320.0000013 magnetization augmentation part 24.4666889 magnetization free energy = -0.506003545242E+03 energy without entropy= -0.506003545242E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3712 2 -39.3712 3 -39.7434 4 -39.7434 5 -95.8343 6 -95.8343 7 -95.8343 8 -95.8343 9 -75.4887 10 -75.4887 11 -75.4887 12 -75.4887 13 -75.4360 14 -75.4360 15 -75.4360 16 -75.4360 17 -75.4304 18 -75.4304 19 -75.4304 20 -75.4304 21 -75.4787 22 -75.4788 23 -75.4787 24 -75.4788 25 -75.5188 26 -75.5188 27 -75.5188 28 -75.5188 29 -75.3424 30 -75.3424 31 -75.3424 32 -75.3424 33 -75.6610 34 -75.6610 35 -75.6610 36 -75.6610 37 -75.9926 38 -75.9926 39 -75.9926 40 -75.9926 41 -75.6680 42 -75.6680 43 -75.6680 44 -75.6680 45 -75.7431 46 -75.7431 47 -75.7431 48 -75.7431 49 -39.0681 50 -39.0681 51 -39.0681 52 -39.0681 53 -39.0067 54 -39.0067 55 -39.0067 56 -39.0067 57 -38.7860 58 -38.7860 59 -38.7860 60 -38.7860 61 -38.9328 62 -38.9327 63 -38.9328 64 -38.9327 65 -39.2723 66 -39.2722 67 -39.2723 68 -39.2722 69 -39.2587 70 -39.2587 71 -39.2587 72 -39.2587 73 -39.4336 74 -39.4336 75 -39.4336 76 -39.4336 77 -39.1417 78 -39.1417 79 -39.1417 80 -39.1417 81 -39.0241 82 -39.0241 83 -39.0241 84 -39.0241 85 -39.2671 86 -39.2672 87 -39.2671 88 -39.2672 89 -39.2586 90 -39.2586 91 -39.2586 92 -39.2586 93 -39.2009 94 -39.2009 95 -39.2009 96 -39.2009 E-fermi : -1.4230 XC(G=0): -8.1566 alpha+bet : -6.5295 Fermi energy: -1.4230005949 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1545 2.00000 2 -24.1536 2.00000 3 -24.1527 2.00000 4 -24.1518 2.00000 5 -20.8050 2.00000 6 -20.8013 2.00000 7 -20.6216 2.00000 8 -20.6080 2.00000 9 -20.5041 2.00000 10 -20.4969 2.00000 11 -20.3883 2.00000 12 -20.3801 2.00000 13 -20.3742 2.00000 14 -20.3614 2.00000 15 -20.3185 2.00000 16 -20.2868 2.00000 17 -20.2757 2.00000 18 -20.2748 2.00000 19 -20.2667 2.00000 20 -20.2495 2.00000 21 -20.1979 2.00000 22 -20.1971 2.00000 23 -20.1930 2.00000 24 -20.1927 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----------------------------------------------------------------------------------------------- 0.452E-04 0.321E-04 -.346E-05 -.382E-13 -.213E-12 -.227E-12 -.158E-13 0.799E-14 0.115E-13 0.113E-10 0.144E-09 0.142E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 -2.00622 -0.00000 12.21409 -0.000000 0.000000 0.000000 4.05644 3.18369 6.05353 -0.000000 -0.009448 0.000000 7.10976 0.43056 18.21410 0.000000 0.009448 -0.000000 8.30813 3.23368 2.91942 0.008402 0.022603 -0.014138 9.92383 3.23368 9.08061 -0.008402 0.022603 0.014138 2.85806 0.38057 21.34822 -0.008402 -0.022603 0.014138 1.24237 0.38057 15.18702 0.008402 -0.022603 -0.014138 2.24382 0.68971 3.27739 0.031913 -0.028839 -0.005282 5.86905 0.68971 8.82967 -0.031913 -0.028839 0.005282 8.92238 2.92454 20.99025 -0.031913 0.028839 0.005282 5.29714 2.92454 15.43796 0.031913 0.028839 -0.005282 9.32728 3.18399 3.99943 -0.034236 -0.006365 -0.039814 8.90469 3.18399 8.00060 0.034236 -0.006365 0.039814 1.83892 0.43026 20.26821 0.034236 0.006365 0.039814 2.26151 0.43026 16.26703 -0.034236 0.006365 -0.039814 8.96339 3.54815 1.60316 -0.043410 -0.027923 0.076438 9.26858 3.54815 10.39688 0.043410 -0.027923 -0.076438 2.20281 0.06610 22.66448 0.043410 0.027923 -0.076438 1.89762 0.06610 13.87076 -0.043410 0.027923 0.076438 7.61839 1.91080 2.79550 0.022980 0.028551 -0.016446 10.61357 1.91080 9.20453 -0.022980 0.028551 0.016446 3.54781 1.70345 21.47214 -0.022980 -0.028551 0.016446 0.55263 1.70345 15.06310 0.022980 -0.028551 -0.016446 10.81564 1.58512 1.03795 0.005930 -0.014521 0.009322 7.41632 1.58512 10.96208 -0.005930 -0.014521 -0.009322 0.35056 2.02913 23.22969 -0.005930 0.014521 -0.009322 3.74988 2.02913 13.30555 0.005930 0.014521 0.009322 5.16247 2.34681 1.59205 0.060034 0.018181 0.018160 2.95040 2.34681 10.51501 -0.060034 0.018181 -0.018160 6.00373 1.26744 22.67559 -0.060034 -0.018181 -0.018160 8.21580 1.26744 13.75262 0.060034 -0.018181 0.018160 8.12594 0.37610 0.41973 0.007484 0.007412 0.032482 -0.01306 0.37610 11.68733 -0.007484 0.007412 -0.032482 3.04026 3.23815 23.84791 -0.007484 -0.007412 -0.032482 11.17926 3.23815 12.58030 0.007484 -0.007412 0.032482 7.79540 1.06379 6.78267 0.011860 0.003119 -0.015639 10.43656 1.06379 5.21737 -0.011860 0.003119 0.015639 3.37080 2.55046 17.48497 -0.011860 -0.003119 0.015639 0.72964 2.55046 19.05027 0.011860 -0.003119 -0.015639 2.74881 1.76284 6.82590 -0.007876 0.001885 -0.033232 5.36407 1.76284 5.28116 0.007876 0.001885 0.033232 8.41739 1.85141 17.44174 0.007876 -0.001885 0.033232 5.80213 1.85141 18.98647 -0.007876 -0.001885 -0.033232 13.00802 3.20138 4.23114 0.015397 -0.047817 0.003048 5.22394 3.20138 7.76889 -0.015397 -0.047817 -0.003048 -1.84182 0.41287 20.03650 -0.015397 0.047817 -0.003048 5.94225 0.41287 16.49874 0.015397 0.047817 0.003048 11.37035 1.36556 1.82459 -0.012536 -0.012028 -0.011958 6.86161 1.36556 10.17544 0.012536 -0.012028 0.011958 -0.20415 2.24869 22.44304 0.012536 0.012028 0.011958 4.30458 2.24869 14.09220 -0.012536 0.012028 -0.011958 10.21055 2.32893 1.28205 -0.016550 0.006304 -0.006895 8.02141 2.32893 10.71798 0.016550 0.006304 0.006895 0.95565 1.28532 22.98559 0.016550 -0.006304 0.006895 3.14479 1.28532 13.54965 -0.016550 -0.006304 -0.006895 4.65336 1.49784 1.58347 -0.015679 -0.028205 -0.008845 3.45952 1.49784 10.52359 0.015679 -0.028205 0.008845 6.51284 2.11641 22.68416 0.015679 0.028205 0.008845 7.70668 2.11641 13.74405 -0.015679 0.028205 -0.008845 5.97877 2.17927 2.12163 -0.043136 0.012699 -0.033200 2.13411 2.17927 9.98543 0.043136 0.012699 0.033200 5.18743 1.43498 22.14601 0.043136 -0.012699 0.033200 9.03209 1.43498 14.28220 -0.043136 -0.012699 -0.033200 7.86530 0.95082 1.17345 -0.003878 -0.020187 -0.036751 0.24757 0.95082 10.93361 0.003878 -0.020187 0.036751 3.30089 2.66343 23.09419 0.003878 0.020187 0.036751 10.91863 2.66343 13.33402 -0.003878 0.020187 -0.036751 3.33920 0.24145 24.26005 -0.002000 0.005785 -0.011521 0.76123 0.24145 12.27519 0.002000 0.005785 0.011521 7.82700 3.37280 0.00758 0.002000 -0.005785 0.011521 10.40496 3.37280 11.99245 -0.002000 -0.005785 -0.011521 7.18446 0.71528 7.47832 -0.005410 -0.021579 0.028141 0.92841 0.71528 4.62874 0.005410 -0.021579 -0.028141 3.98174 2.89897 16.78931 0.005410 0.021579 -0.028141 10.23779 2.89897 19.63890 -0.005410 0.021579 0.028141 8.21984 1.86275 7.20780 0.000853 -0.007079 0.006690 10.01212 1.86275 4.79223 -0.000853 -0.007079 -0.006690 2.94636 1.75150 17.05983 -0.000853 0.007079 -0.006690 1.15408 1.75150 19.47541 0.000853 0.007079 0.006690 3.08692 0.96367 7.30374 -0.006950 0.000302 -0.009536 5.02595 0.96367 4.80332 0.006950 0.000302 0.009536 8.07928 2.65058 16.96390 0.006950 -0.000302 0.009536 6.14025 2.65058 19.46431 -0.006950 -0.000302 -0.009536 1.87396 1.53511 6.43808 0.007949 0.001726 -0.019966 6.23892 1.53511 5.66898 -0.007949 0.001726 0.019966 9.29224 2.07914 17.82956 -0.007949 -0.001726 0.019966 4.92728 2.07914 18.59865 0.007949 -0.001726 -0.019966 2.75089 2.37839 3.81203 0.004893 0.034734 0.012122 5.36199 2.37839 8.29503 -0.004893 0.034734 -0.012122 8.41531 1.23586 20.45560 -0.004893 -0.034734 -0.012122 5.80421 1.23586 15.97261 0.004893 -0.034734 0.012122 7.87560 0.37086 3.68933 0.003434 0.013855 0.001260 0.23727 0.37086 8.41773 -0.003434 0.013855 -0.001260 3.29060 3.24339 20.57831 -0.003434 -0.013855 -0.001260 10.92893 3.24339 15.84990 0.003434 -0.013855 0.001260 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0035452419 eV energy without entropy= -506.0035452419 energy(sigma->0) = -506.00354524 d Force = 0.5408632E-03[-0.516E-05, 0.109E-02] d Energy = 0.6460411E-03-0.105E-03 d Force = 0.7406350E+00[ 0.741E+00, 0.740E+00] d Ewald =-0.1394151E+01 0.213E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.1044140E-02 (-0.1132645E-01) number of electron 320.0000013 magnetization augmentation part 24.4714990 magnetization free energy = -0.506004591230E+03 energy without entropy= -0.506004591230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5133244E-04 (-0.2286040E-03) number of electron 320.0000013 magnetization augmentation part 24.4675130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9959 0.9959 free energy = -0.506004642562E+03 energy without entropy= -0.506004642562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3525948E-04 (-0.7813754E-05) number of electron 320.0000013 magnetization augmentation part 24.4672068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 1.0603 1.7444 free energy = -0.506004607303E+03 energy without entropy= -0.506004607303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1110861E-04 (-0.2730308E-05) number of electron 320.0000013 magnetization augmentation part 24.4678253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 2.2851 0.9607 0.9607 free energy = -0.506004596194E+03 energy without entropy= -0.506004596194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8565949E-06 (-0.5132068E-06) number of electron 320.0000013 magnetization augmentation part 24.4678253 magnetization free energy = -0.506004595338E+03 energy without entropy= -0.506004595338E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3724 2 -39.3724 3 -39.7442 4 -39.7442 5 -95.8333 6 -95.8333 7 -95.8333 8 -95.8333 9 -75.4878 10 -75.4878 11 -75.4878 12 -75.4878 13 -75.4356 14 -75.4356 15 -75.4356 16 -75.4356 17 -75.4338 18 -75.4338 19 -75.4338 20 -75.4338 21 -75.4764 22 -75.4764 23 -75.4763 24 -75.4764 25 -75.5226 26 -75.5226 27 -75.5226 28 -75.5226 29 -75.3441 30 -75.3441 31 -75.3441 32 -75.3441 33 -75.6613 34 -75.6613 35 -75.6613 36 -75.6613 37 -75.9943 38 -75.9943 39 -75.9943 40 -75.9943 41 -75.6669 42 -75.6669 43 -75.6669 44 -75.6669 45 -75.7453 46 -75.7453 47 -75.7453 48 -75.7453 49 -39.0731 50 -39.0731 51 -39.0731 52 -39.0731 53 -39.0103 54 -39.0102 55 -39.0103 56 -39.0102 57 -38.7849 58 -38.7850 59 -38.7849 60 -38.7850 61 -38.9396 62 -38.9396 63 -38.9396 64 -38.9396 65 -39.2732 66 -39.2732 67 -39.2732 68 -39.2732 69 -39.2557 70 -39.2557 71 -39.2557 72 -39.2557 73 -39.4323 74 -39.4323 75 -39.4323 76 -39.4323 77 -39.1410 78 -39.1410 79 -39.1410 80 -39.1410 81 -39.0236 82 -39.0236 83 -39.0236 84 -39.0236 85 -39.2657 86 -39.2658 87 -39.2657 88 -39.2658 89 -39.2630 90 -39.2631 91 -39.2630 92 -39.2631 93 -39.2007 94 -39.2007 95 -39.2007 96 -39.2007 E-fermi : -1.4265 XC(G=0): -8.1556 alpha+bet : -6.5284 Fermi energy: -1.4265455001 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1588 2.00000 2 -24.1578 2.00000 3 -24.1570 2.00000 4 -24.1561 2.00000 5 -20.8054 2.00000 6 -20.8016 2.00000 7 -20.6220 2.00000 8 -20.6083 2.00000 9 -20.5049 2.00000 10 -20.4976 2.00000 11 -20.3899 2.00000 12 -20.3814 2.00000 13 -20.3761 2.00000 14 -20.3629 2.00000 15 -20.3193 2.00000 16 -20.2880 2.00000 17 -20.2748 2.00000 18 -20.2744 2.00000 19 -20.2663 2.00000 20 -20.2488 2.00000 21 -20.1998 2.00000 22 -20.1992 2.00000 23 -20.1951 2.00000 24 -20.1949 2.00000 25 -20.1173 2.00000 26 -20.1014 2.00000 27 -20.0392 2.00000 28 -20.0331 2.00000 29 -19.9225 2.00000 30 -19.9213 2.00000 31 -19.9174 2.00000 32 -19.9151 2.00000 33 -19.8673 2.00000 34 -19.8661 2.00000 35 -19.8619 2.00000 36 -19.8618 2.00000 37 -19.8121 2.00000 38 -19.7973 2.00000 39 -19.7818 2.00000 40 -19.7696 2.00000 41 -10.0924 2.00000 42 -10.0601 2.00000 43 -10.0442 2.00000 44 -10.0102 2.00000 45 -8.8772 2.00000 46 -8.8671 2.00000 47 -8.7798 2.00000 48 -8.7656 2.00000 49 -8.7330 2.00000 50 -8.7196 2.00000 51 -8.6769 2.00000 52 -8.6662 2.00000 53 -8.5463 2.00000 54 -8.5442 2.00000 55 -8.5344 2.00000 56 -8.5122 2.00000 57 -8.4803 2.00000 58 -8.4792 2.00000 59 -8.3993 2.00000 60 -8.3680 2.00000 61 -8.2416 2.00000 62 -8.2345 2.00000 63 -8.2275 2.00000 64 -8.1994 2.00000 65 -8.0668 2.00000 66 -8.0621 2.00000 67 -8.0247 2.00000 68 -8.0119 2.00000 69 -7.3410 2.00000 70 -7.3215 2.00000 71 -7.3034 2.00000 72 -7.2955 2.00000 73 -7.1430 2.00000 74 -7.0801 2.00000 75 -6.9859 2.00000 76 -6.9076 2.00000 77 -6.7701 2.00000 78 -6.7551 2.00000 79 -6.6503 2.00000 80 -6.6457 2.00000 81 -6.2138 2.00000 82 -6.2037 2.00000 83 -6.1614 2.00000 84 -6.1557 2.00000 85 -5.6763 2.00000 86 -5.6616 2.00000 87 -5.5141 2.00000 88 -5.4942 2.00000 89 -5.3073 2.00000 90 -5.3056 2.00000 91 -5.1334 2.00000 92 -5.0841 2.00000 93 -5.0469 2.00000 94 -5.0270 2.00000 95 -4.9735 2.00000 96 -4.9230 2.00000 97 -4.9103 2.00000 98 -4.9066 2.00000 99 -4.8869 2.00000 100 -4.7949 2.00000 101 -4.7253 2.00000 102 -4.7191 2.00000 103 -4.5688 2.00000 104 -4.5586 2.00000 105 -3.9664 2.00000 106 -3.9533 2.00000 107 -3.9263 2.00000 108 -3.9200 2.00000 109 -3.8986 2.00000 110 -3.8881 2.00000 111 -3.8659 2.00000 112 -3.8436 2.00000 113 -3.7808 2.00000 114 -3.7659 2.00000 115 -3.6923 2.00000 116 -3.6409 2.00000 117 -3.5764 2.00000 118 -3.5653 2.00000 119 -3.5633 2.00000 120 -3.5622 2.00000 121 -3.5299 2.00000 122 -3.5174 2.00000 123 -3.5171 2.00000 124 -3.5099 2.00000 125 -3.3407 2.00000 126 -3.3327 2.00000 127 -3.3035 2.00000 128 -3.3006 2.00000 129 -3.0204 2.00000 130 -3.0191 2.00000 131 -2.6870 2.00000 132 -2.6834 2.00000 133 -2.6378 2.00000 134 -2.6234 2.00000 135 -2.5922 2.00000 136 -2.5775 2.00000 137 -2.4982 2.00000 138 -2.4626 2.00000 139 -2.4376 2.00000 140 -2.4361 2.00000 141 -2.4153 2.00000 142 -2.3526 2.00000 143 -2.2861 2.00000 144 -2.2577 2.00000 145 -2.1069 2.00000 146 -2.0967 2.00000 147 -2.0066 2.00000 148 -1.9850 2.00000 149 -1.8796 2.00000 150 -1.8771 2.00000 151 -1.8725 2.00000 152 -1.8655 2.00000 153 -1.8483 2.00000 154 -1.8454 2.00000 155 -1.8420 2.00000 156 -1.8417 2.00000 157 -1.7993 2.00000 158 -1.7596 2.00000 159 -1.7183 2.00000 160 -1.6906 2.00000 161 3.5327 0.00000 162 3.9387 0.00000 163 4.0036 0.00000 164 4.8266 0.00000 165 5.3022 0.00000 166 6.0195 0.00000 167 6.4398 0.00000 168 6.5947 0.00000 169 6.6350 0.00000 170 6.7971 0.00000 171 6.8344 0.00000 172 6.9315 0.00000 173 6.9353 0.00000 174 6.9974 0.00000 175 7.0742 0.00000 176 7.0916 0.00000 177 7.1642 0.00000 178 7.2259 0.00000 179 7.3363 0.00000 180 7.5133 0.00000 181 7.5563 0.00000 182 7.6241 0.00000 183 7.6836 0.00000 184 7.7081 0.00000 185 7.8397 0.00000 186 7.8573 0.00000 187 7.8887 0.00000 188 8.0052 0.00000 189 8.1318 0.00000 190 8.1881 0.00000 191 8.2675 0.00000 192 8.2876 0.00000 193 8.3744 0.00000 194 8.4112 0.00000 195 8.5847 0.00000 196 8.6106 0.00000 197 8.6666 0.00000 198 8.7557 0.00000 199 8.7697 0.00000 200 8.8194 0.00000 201 8.8741 0.00000 202 8.9608 0.00000 203 8.9840 0.00000 204 9.1083 0.00000 205 9.1148 0.00000 206 9.1681 0.00000 207 9.2032 0.00000 208 9.2247 0.00000 209 9.3925 0.00000 210 9.4062 0.00000 211 9.4090 0.00000 212 9.4491 0.00000 213 9.6631 0.00000 214 9.8041 0.00000 215 9.8545 0.00000 216 9.8638 0.00000 217 9.9508 0.00000 218 10.0100 0.00000 219 10.0428 0.00000 220 10.1714 0.00000 221 10.1748 0.00000 222 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0.002000 0.021566 9.29055 2.07927 17.82943 -0.007078 -0.002000 0.021566 4.92478 2.07927 18.59769 0.007078 -0.002000 -0.021566 2.75054 2.37855 3.81163 0.004130 0.028323 0.006925 5.36124 2.37855 8.29456 -0.004130 0.028323 -0.006925 8.41301 1.23585 20.45503 -0.004130 -0.028323 -0.006925 5.80231 1.23585 15.97210 0.004130 -0.028323 0.006925 7.87610 0.37120 3.68910 0.002441 0.005680 0.002187 0.23568 0.37120 8.41709 -0.002441 0.005680 -0.002187 3.28745 3.24320 20.57756 -0.002441 -0.005680 -0.002187 10.92787 3.24320 15.84957 0.002441 -0.005680 0.002187 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0045953377 eV energy without entropy= -506.0045953377 energy(sigma->0) = -506.00459534 d Force = 0.9883014E-03[ 0.813E-03, 0.116E-02] d Energy = 0.1050096E-02-0.618E-04 d Force =-0.1807830E+01[-0.181E+01,-0.181E+01] d Ewald =-0.2683125E+01 0.875E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001050 1 .order -0.001039 -0.001220 -0.000858 (g-gl).g = 0.739E-02 g.g = 0.727E-02 gl.gl = 0.434E-02 g(Force) = 0.696E-02 g(Stress)= 0.312E-03 ortho = 0.715E-05 gamma = 1.70064 trial = 0.16759 opt step = 0.56513 (harmonic = 0.56513) maximal distance =0.00377290 next E = -506.005602 (d E = -0.00206) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1011612E-02 (-0.6363508E-01) number of electron 320.0000013 magnetization augmentation part 24.4796629 magnetization free energy = -0.506005607806E+03 energy without entropy= -0.506005607806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2800490E-03 (-0.1279528E-02) number of electron 320.0000013 magnetization augmentation part 24.4701381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9975 0.9975 free energy = -0.506005887855E+03 energy without entropy= -0.506005887855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1985747E-03 (-0.4444057E-04) number of electron 320.0000013 magnetization augmentation part 24.4693260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 1.0632 1.7249 free energy = -0.506005689281E+03 energy without entropy= -0.506005689281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5832160E-04 (-0.1550302E-04) number of electron 320.0000013 magnetization augmentation part 24.4708646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 2.2776 0.9402 0.9402 free energy = -0.506005630959E+03 energy without entropy= -0.506005630959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3174628E-05 (-0.2703461E-05) number of electron 320.0000013 magnetization augmentation part 24.4708646 magnetization free energy = -0.506005627784E+03 energy without entropy= -0.506005627784E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3763 2 -39.3763 3 -39.7456 4 -39.7456 5 -95.8305 6 -95.8305 7 -95.8305 8 -95.8305 9 -75.4851 10 -75.4851 11 -75.4851 12 -75.4851 13 -75.4340 14 -75.4340 15 -75.4340 16 -75.4340 17 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-0.000000 -2.01305 -0.00000 12.21631 -0.000000 -0.000000 -0.000000 4.05461 3.18581 6.05206 -0.000000 -0.031904 0.000000 7.10268 0.42895 18.21228 0.000000 0.031904 -0.000000 8.30945 3.23432 2.91494 -0.035446 -0.012228 0.030395 9.92203 3.23432 9.07699 0.035446 -0.012228 -0.030395 2.84784 0.38044 21.34940 0.035446 0.012228 -0.030395 1.23526 0.38044 15.18734 -0.035446 0.012228 0.030395 2.24293 0.68782 3.27575 0.008363 0.015653 0.007963 5.86628 0.68782 8.82837 -0.008363 0.015653 -0.007963 8.91436 2.92695 20.98859 -0.008363 -0.015653 -0.007963 5.29101 2.92695 15.43596 0.008363 -0.015653 0.007963 9.32781 3.18252 3.99425 0.002014 0.004850 -0.003705 8.90367 3.18252 7.99768 -0.002014 0.004850 0.003705 1.82948 0.43224 20.27008 -0.002014 -0.004850 0.003705 2.25362 0.43224 16.26666 0.002014 -0.004850 -0.003705 8.96434 3.55020 1.60095 -0.010637 -0.025721 0.000012 9.26713 3.55020 10.39098 0.010637 -0.025721 -0.000012 2.19295 0.06457 22.66339 0.010637 0.025721 -0.000012 1.89016 0.06457 13.87336 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2.55080 17.48564 -0.010251 -0.004582 -0.033364 0.71813 2.55080 19.05110 0.010251 -0.004582 0.033364 2.74636 1.76261 6.82140 0.000526 -0.007554 -0.015066 5.36285 1.76261 5.28272 -0.000526 -0.007554 0.015066 8.41093 1.85216 17.44294 -0.000526 0.007554 0.015066 5.79444 1.85216 18.98161 0.000526 0.007554 -0.015066 13.01191 3.20036 4.22522 0.015856 0.013103 0.001031 5.21957 3.20036 7.76671 -0.015856 0.013103 -0.001031 -1.85462 0.41441 20.03911 -0.015856 -0.013103 -0.001031 5.93772 0.41441 16.49763 0.015856 -0.013103 0.001031 11.37098 1.36475 1.81837 0.010047 -0.020856 0.010741 6.86050 1.36475 10.17356 -0.010047 -0.020856 -0.010741 -0.21369 2.25002 22.44597 -0.010047 0.020856 -0.010741 4.29679 2.25002 14.09077 0.010047 0.020856 0.010741 10.21268 2.32829 1.27677 -0.011505 -0.002027 -0.014758 8.01880 2.32829 10.71516 0.011505 -0.002027 0.014758 0.94462 1.28648 22.98757 0.011505 0.002027 0.014758 3.13849 1.28648 13.54917 -0.011505 0.002027 -0.014758 4.65410 1.49710 1.58045 0.001418 0.005795 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0.010592 0.012343 -0.006429 8.21941 1.86145 7.20552 -0.010067 -0.014852 -0.007838 10.01207 1.86145 4.78641 0.010067 -0.014852 0.007838 2.93788 1.75331 17.05881 0.010067 0.014852 0.007838 1.14522 1.75331 19.47793 -0.010067 0.014852 -0.007838 3.08310 0.96435 7.30195 -0.007838 0.008008 -0.017926 5.02611 0.96435 4.80217 0.007838 0.008008 0.017926 8.07419 2.65041 16.96239 0.007838 -0.008008 0.017926 6.13118 2.65041 19.46217 -0.007838 -0.008008 -0.017926 1.87075 1.53518 6.43520 0.004929 0.002644 -0.025306 6.23846 1.53518 5.66892 -0.004929 0.002644 0.025306 9.28654 2.07958 17.82914 -0.004929 -0.002644 0.025306 4.91883 2.07958 18.59541 0.004929 -0.002644 -0.025306 2.74974 2.37893 3.81069 0.002266 0.013310 -0.005226 5.35947 2.37893 8.29344 -0.002266 0.013310 0.005226 8.40755 1.23583 20.45365 -0.002266 -0.013310 0.005226 5.79782 1.23583 15.97090 0.002266 -0.013310 -0.005226 7.87729 0.37202 3.68855 0.000138 -0.013982 0.004563 0.23192 0.37202 8.41558 -0.000138 -0.013982 -0.004563 3.28000 3.24275 20.57579 -0.000138 0.013982 -0.004563 10.92537 3.24275 15.84876 0.000138 0.013982 0.004563 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0056277844 eV energy without entropy= -506.0056277844 energy(sigma->0) = -506.00562778 d Force = 0.9198554E-03[-0.900E-04, 0.193E-02] d Energy = 0.1032447E-02-0.113E-03 d Force =-0.4290549E+01[-0.429E+01,-0.429E+01] d Ewald =-0.6366244E+01 0.208E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.6081674E-03 (-0.7409528E-02) number of electron 320.0000013 magnetization augmentation part 24.4751583 magnetization free energy = -0.506006239126E+03 energy without entropy= -0.506006239126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.6559676E-04 (-0.1555396E-03) number of electron 320.0000013 magnetization augmentation part 24.4726559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0659 1.0659 free energy = -0.506006304723E+03 energy without entropy= -0.506006304723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2223848E-04 (-0.4285912E-05) number of electron 320.0000013 magnetization augmentation part 24.4725805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 1.0538 1.8047 free energy = -0.506006282485E+03 energy without entropy= -0.506006282485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.6549657E-05 (-0.1641099E-05) number of electron 320.0000013 magnetization augmentation part 24.4725805 magnetization free energy = -0.506006275935E+03 energy without entropy= -0.506006275935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3765 2 -39.3765 3 -39.7467 4 -39.7467 5 -95.8295 6 -95.8295 7 -95.8295 8 -95.8295 9 -75.4867 10 -75.4867 11 -75.4867 12 -75.4867 13 -75.4329 14 -75.4329 15 -75.4329 16 -75.4329 17 -75.4365 18 -75.4365 19 -75.4365 20 -75.4365 21 -75.4720 22 -75.4720 23 -75.4720 24 -75.4720 25 -75.5332 26 -75.5332 27 -75.5332 28 -75.5332 29 -75.3495 30 -75.3495 31 -75.3495 32 -75.3495 33 -75.6635 34 -75.6635 35 -75.6635 36 -75.6635 37 -76.0004 38 -76.0004 39 -76.0004 40 -76.0004 41 -75.6654 42 -75.6654 43 -75.6654 44 -75.6654 45 -75.7534 46 -75.7534 47 -75.7534 48 -75.7534 49 -39.0850 50 -39.0849 51 -39.0850 52 -39.0849 53 -39.0214 54 -39.0214 55 -39.0214 56 -39.0214 57 -38.7827 58 -38.7827 59 -38.7827 60 -38.7827 61 -38.9557 62 -38.9556 63 -38.9557 64 -38.9556 65 -39.2797 66 -39.2797 67 -39.2797 68 -39.2797 69 -39.2562 70 -39.2562 71 -39.2562 72 -39.2562 73 -39.4307 74 -39.4307 75 -39.4307 76 -39.4307 77 -39.1441 78 -39.1442 79 -39.1441 80 -39.1442 81 -39.0253 82 -39.0254 83 -39.0253 84 -39.0254 85 -39.2634 86 -39.2635 87 -39.2634 88 -39.2635 89 -39.2770 90 -39.2770 91 -39.2770 92 -39.2770 93 -39.2039 94 -39.2039 95 -39.2039 96 -39.2039 E-fermi : -1.4338 XC(G=0): -8.1527 alpha+bet : -6.5254 Fermi energy: -1.4337691555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1718 2.00000 2 -24.1709 2.00000 3 -24.1701 2.00000 4 -24.1691 2.00000 5 -20.8087 2.00000 6 -20.8050 2.00000 7 -20.6259 2.00000 8 -20.6122 2.00000 9 -20.5100 2.00000 10 -20.5024 2.00000 11 -20.3968 2.00000 12 -20.3876 2.00000 13 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0.726E+01 -.469E+02 0.417E+02 -.600E+00 0.640E+01 -.460E+01 -.773E-04 0.875E-04 -.473E-03 0.666E+01 0.405E+02 0.371E+02 -.726E+01 -.469E+02 -.417E+02 0.600E+00 0.640E+01 0.460E+01 0.773E-04 0.875E-04 0.473E-03 ----------------------------------------------------------------------------------------------- 0.452E-04 0.322E-04 -.344E-05 0.107E-13 0.149E-12 -.696E-12 -.109E-13 0.711E-14 -.231E-13 0.763E-09 0.135E-08 0.806E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 -2.01454 -0.00000 12.21688 -0.000000 0.000000 0.000000 4.05414 3.18576 6.05177 -0.000000 -0.032416 0.000000 7.10101 0.42900 18.21198 0.000000 0.032416 -0.000000 8.30919 3.23421 2.91433 -0.012341 -0.005883 0.014069 9.92191 3.23421 9.07587 0.012341 -0.005883 -0.014069 2.84596 0.38055 21.34942 0.012341 0.005883 -0.014069 1.23323 0.38055 15.18789 -0.012341 0.005883 0.014069 2.24280 0.68761 3.27552 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2.03039 13.30388 -0.006850 -0.002542 0.008707 5.16348 2.34687 1.58756 -0.007095 -0.002102 -0.015411 2.94480 2.34687 10.51599 0.007095 -0.002102 0.015411 5.99167 1.26789 22.67620 0.007095 0.002102 0.015411 8.21035 1.26789 13.74777 -0.007095 0.002102 -0.015411 8.12780 0.37462 0.41647 0.006465 -0.010073 -0.008699 -0.01952 0.37462 11.68707 -0.006465 -0.010073 0.008699 3.02735 3.24015 23.84728 -0.006465 0.010073 0.008699 11.17467 3.24015 12.57669 0.006465 0.010073 -0.008699 7.79169 1.06403 6.77827 0.007348 -0.009035 0.024210 10.43941 1.06403 5.21194 -0.007348 -0.009035 -0.024210 3.36346 2.55073 17.48549 -0.007348 0.009035 -0.024210 0.71573 2.55073 19.05182 0.007348 0.009035 0.024210 2.74578 1.76242 6.82035 -0.000656 -0.001242 -0.015824 5.36250 1.76242 5.28320 0.000656 -0.001242 0.015824 8.40937 1.85234 17.44341 0.000656 0.001242 0.015824 5.79265 1.85234 18.98056 -0.000656 0.001242 -0.015824 13.01272 3.20022 4.22394 0.015427 0.012846 0.005213 5.21838 3.20022 7.76627 -0.015427 0.012846 -0.005213 -1.85758 0.41454 20.03982 -0.015427 -0.012846 -0.005213 5.93677 0.41454 16.49749 0.015427 -0.012846 0.005213 11.37112 1.36430 1.81713 0.004871 -0.017138 0.004039 6.85999 1.36430 10.17307 -0.004871 -0.017138 -0.004039 -0.21597 2.25046 22.44662 -0.004871 0.017138 -0.004039 4.29516 2.25046 14.09069 0.004871 0.017138 0.004039 10.21287 2.32806 1.27543 -0.016658 0.004443 -0.011296 8.01823 2.32806 10.71478 0.016658 0.004443 0.011296 0.94228 1.28670 22.98833 0.016658 -0.004443 0.011296 3.13691 1.28670 13.54898 -0.016658 -0.004443 -0.011296 4.65421 1.49698 1.57972 -0.001273 0.002763 -0.007002 3.45406 1.49698 10.52382 0.001273 0.002763 0.007002 6.50093 2.11778 22.68403 0.001273 -0.002763 0.007002 7.70108 2.11778 13.73993 -0.001273 -0.002763 -0.007002 5.97841 2.18047 2.11662 0.013536 -0.000191 0.003967 2.12987 2.18047 9.98692 -0.013536 -0.000191 -0.003967 5.17673 1.43429 22.14713 -0.013536 0.000191 -0.003967 9.02528 1.43429 14.27684 0.013536 0.000191 0.003967 7.86655 0.95136 1.16784 -0.011697 -0.010112 -0.020704 0.24173 0.95136 10.93571 0.011697 -0.010112 0.020704 3.28860 2.66340 23.09592 0.011697 0.010112 0.020704 10.91342 2.66340 13.32805 -0.011697 0.010112 -0.020704 3.32645 0.24177 24.25843 0.010117 0.010634 0.007693 0.75274 0.24177 12.27887 -0.010117 0.010634 -0.007693 7.82870 3.37299 0.00532 -0.010117 -0.010634 -0.007693 10.40240 3.37299 11.98488 0.010117 -0.010634 0.007693 7.18434 0.71359 7.47737 0.008865 -0.012060 -0.005445 0.92394 0.71359 4.62617 -0.008865 -0.012060 0.005445 3.97081 2.90117 16.78638 -0.008865 0.012060 0.005445 10.23121 2.90117 19.63759 0.008865 0.012060 -0.005445 8.21906 1.86096 7.20494 -0.004958 -0.002149 -0.001423 10.01204 1.86096 4.78526 0.004958 -0.002149 0.001423 2.93609 1.75380 17.05881 0.004958 0.002149 0.001423 1.14310 1.75380 19.47849 -0.004958 0.002149 -0.001423 3.08214 0.96455 7.30141 -0.004999 0.001718 -0.014799 5.02614 0.96455 4.80214 0.004999 0.001718 0.014799 8.07301 2.65021 16.96235 0.004999 -0.001718 0.014799 6.12900 2.65021 19.46162 -0.004999 -0.001718 -0.014799 1.87009 1.53518 6.43435 0.002935 0.002100 -0.026556 6.23819 1.53518 5.66919 -0.002935 0.002100 0.026556 9.28506 2.07958 17.82940 -0.002935 -0.002100 0.026556 4.91695 2.07958 18.59457 0.002935 -0.002100 -0.026556 2.74947 2.37913 3.81036 0.002117 0.009827 -0.006656 5.35881 2.37913 8.29319 -0.002117 0.009827 0.006656 8.40568 1.23563 20.45340 -0.002117 -0.009827 0.006656 5.79634 1.23563 15.97057 0.002117 -0.009827 -0.006656 7.87752 0.37207 3.68838 -0.000926 -0.009757 -0.000555 0.23075 0.37207 8.41516 0.000926 -0.009757 0.000555 3.27762 3.24269 20.57537 0.000926 0.009757 0.000555 10.92439 3.24269 15.84860 -0.000926 0.009757 -0.000555 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0062759350 eV energy without entropy= -506.0062759350 energy(sigma->0) = -506.00627594 d Force = 0.6176958E-03[ 0.476E-03, 0.760E-03] d Energy = 0.6481507E-03-0.305E-04 d Force =-0.1882364E+01[-0.188E+01,-0.188E+01] d Ewald =-0.2409771E+01 0.527E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000648 1 .order -0.000637 -0.000780 -0.000495 (g-gl).g = 0.332E-02 g.g = 0.322E-02 gl.gl = 0.727E-02 g(Force) = 0.318E-02 g(Stress)= 0.423E-04 ortho =-0.140E-03 gamma = 0.45636 trial = 0.24710 opt step = 0.67636 (harmonic = 0.67636) maximal distance =0.00255229 next E = -506.006695 (d E = -0.00107) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.3342273E-03 (-0.2230704E-01) number of electron 320.0000012 magnetization augmentation part 24.4813830 magnetization free energy = -0.506006616712E+03 energy without entropy= -0.506006616712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1771566E-03 (-0.4624713E-03) number of electron 320.0000012 magnetization augmentation part 24.4770140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0531 1.0531 free energy = -0.506006793869E+03 energy without entropy= -0.506006793869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.7045522E-04 (-0.1353142E-04) number of electron 320.0000012 magnetization augmentation part 24.4768273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 1.0617 1.7808 free energy = -0.506006723413E+03 energy without entropy= -0.506006723413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2044016E-04 (-0.5517831E-05) number of electron 320.0000012 magnetization augmentation part 24.4774683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 2.3412 0.9816 0.9816 free energy = -0.506006702973E+03 energy without entropy= -0.506006702973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1362267E-05 (-0.1040442E-05) number of electron 320.0000012 magnetization augmentation part 24.4774683 magnetization free energy = -0.506006701611E+03 energy without entropy= -0.506006701611E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3756 2 -39.3756 3 -39.7503 4 -39.7503 5 -95.8265 6 -95.8265 7 -95.8265 8 -95.8265 9 -75.4895 10 -75.4894 11 -75.4895 12 -75.4895 13 -75.4295 14 -75.4295 15 -75.4295 16 -75.4295 17 -75.4264 18 -75.4264 19 -75.4264 20 -75.4264 21 -75.4738 22 -75.4738 23 -75.4738 24 -75.4738 25 -75.5333 26 -75.5333 27 -75.5333 28 -75.5333 29 -75.3496 30 -75.3496 31 -75.3496 32 -75.3496 33 -75.6638 34 -75.6638 35 -75.6638 36 -75.6638 37 -76.0054 38 -76.0054 39 -76.0054 40 -76.0054 41 -75.6690 42 -75.6690 43 -75.6690 44 -75.6690 45 -75.7599 46 -75.7599 47 -75.7599 48 -75.7599 49 -39.0820 50 -39.0819 51 -39.0820 52 -39.0819 53 -39.0243 54 -39.0243 55 -39.0243 56 -39.0242 57 -38.7819 58 -38.7819 59 -38.7819 60 -38.7819 61 -38.9521 62 -38.9520 63 -38.9521 64 -38.9520 65 -39.2842 66 -39.2842 67 -39.2842 68 -39.2842 69 -39.2664 70 -39.2664 71 -39.2664 72 -39.2664 73 -39.4368 74 -39.4368 75 -39.4368 76 -39.4368 77 -39.1543 78 -39.1543 79 -39.1543 80 -39.1543 81 -39.0322 82 -39.0322 83 -39.0322 84 -39.0322 85 -39.2668 86 -39.2669 87 -39.2668 88 -39.2669 89 -39.2843 90 -39.2843 91 -39.2843 92 -39.2843 93 -39.2125 94 -39.2125 95 -39.2125 96 -39.2125 E-fermi : -1.4344 XC(G=0): -8.1514 alpha+bet : -6.5244 Fermi energy: -1.4344249801 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1764 2.00000 2 -24.1755 2.00000 3 -24.1746 2.00000 4 -24.1737 2.00000 5 -20.8152 2.00000 6 -20.8116 2.00000 7 -20.6323 2.00000 8 -20.6195 2.00000 9 -20.5132 2.00000 10 -20.5062 2.00000 11 -20.4036 2.00000 12 -20.3945 2.00000 13 -20.3908 2.00000 14 -20.3768 2.00000 15 -20.3242 2.00000 16 -20.2976 2.00000 17 -20.2834 2.00000 18 -20.2788 2.00000 19 -20.2719 2.00000 20 -20.2542 2.00000 21 -20.2098 2.00000 22 -20.2097 2.00000 23 -20.2050 2.00000 24 -20.2040 2.00000 25 -20.1240 2.00000 26 -20.1078 2.00000 27 -20.0464 2.00000 28 -20.0405 2.00000 29 -19.9358 2.00000 30 -19.9349 2.00000 31 -19.9296 2.00000 32 -19.9279 2.00000 33 -19.8764 2.00000 34 -19.8752 2.00000 35 -19.8719 2.00000 36 -19.8718 2.00000 37 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-5.3113 2.00000 90 -5.3093 2.00000 91 -5.1424 2.00000 92 -5.0918 2.00000 93 -5.0542 2.00000 94 -5.0314 2.00000 95 -4.9754 2.00000 96 -4.9238 2.00000 97 -4.9115 2.00000 98 -4.9092 2.00000 99 -4.8935 2.00000 100 -4.8040 2.00000 101 -4.7329 2.00000 102 -4.7266 2.00000 103 -4.5770 2.00000 104 -4.5658 2.00000 105 -3.9709 2.00000 106 -3.9578 2.00000 107 -3.9345 2.00000 108 -3.9286 2.00000 109 -3.9038 2.00000 110 -3.8938 2.00000 111 -3.8748 2.00000 112 -3.8483 2.00000 113 -3.7855 2.00000 114 -3.7684 2.00000 115 -3.6954 2.00000 116 -3.6445 2.00000 117 -3.5830 2.00000 118 -3.5719 2.00000 119 -3.5692 2.00000 120 -3.5690 2.00000 121 -3.5334 2.00000 122 -3.5208 2.00000 123 -3.5205 2.00000 124 -3.5132 2.00000 125 -3.3521 2.00000 126 -3.3441 2.00000 127 -3.3167 2.00000 128 -3.3136 2.00000 129 -3.0249 2.00000 130 -3.0237 2.00000 131 -2.6872 2.00000 132 -2.6831 2.00000 133 -2.6466 2.00000 134 -2.6309 2.00000 135 -2.6009 2.00000 136 -2.5866 2.00000 137 -2.5112 2.00000 138 -2.4731 2.00000 139 -2.4488 2.00000 140 -2.4438 2.00000 141 -2.4152 2.00000 142 -2.3565 2.00000 143 -2.2917 2.00000 144 -2.2627 2.00000 145 -2.1132 2.00000 146 -2.1030 2.00000 147 -2.0090 2.00000 148 -1.9884 2.00000 149 -1.8786 2.00000 150 -1.8759 2.00000 151 -1.8709 2.00000 152 -1.8646 2.00000 153 -1.8459 2.00000 154 -1.8437 2.00000 155 -1.8389 2.00000 156 -1.8388 2.00000 157 -1.7959 2.00000 158 -1.7563 2.00000 159 -1.7166 2.00000 160 -1.6885 2.00000 161 3.5331 0.00000 162 3.9375 0.00000 163 4.0046 0.00000 164 4.8279 0.00000 165 5.2983 0.00000 166 6.0237 0.00000 167 6.4402 0.00000 168 6.6039 0.00000 169 6.6468 0.00000 170 6.8050 0.00000 171 6.8423 0.00000 172 6.9415 0.00000 173 6.9456 0.00000 174 7.0139 0.00000 175 7.0912 0.00000 176 7.1107 0.00000 177 7.1849 0.00000 178 7.2361 0.00000 179 7.3432 0.00000 180 7.5265 0.00000 181 7.5845 0.00000 182 7.6346 0.00000 183 7.7027 0.00000 184 7.7168 0.00000 185 7.8399 0.00000 186 7.8646 0.00000 187 7.8859 0.00000 188 8.0145 0.00000 189 8.1333 0.00000 190 8.1933 0.00000 191 8.2670 0.00000 192 8.2856 0.00000 193 8.3828 0.00000 194 8.4133 0.00000 195 8.5864 0.00000 196 8.6056 0.00000 197 8.6708 0.00000 198 8.7556 0.00000 199 8.7671 0.00000 200 8.8154 0.00000 201 8.8804 0.00000 202 8.9530 0.00000 203 8.9852 0.00000 204 9.0984 0.00000 205 9.1170 0.00000 206 9.1660 0.00000 207 9.1932 0.00000 208 9.2254 0.00000 209 9.3907 0.00000 210 9.3982 0.00000 211 9.4043 0.00000 212 9.4427 0.00000 213 9.6655 0.00000 214 9.7952 0.00000 215 9.8429 0.00000 216 9.8587 0.00000 217 9.9408 0.00000 218 9.9998 0.00000 219 10.0330 0.00000 220 10.1612 0.00000 221 10.1689 0.00000 222 10.2212 0.00000 223 10.2950 0.00000 224 10.3063 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.1717 2.00000 2 -24.1709 2.00000 3 -24.1703 2.00000 4 -24.1693 2.00000 5 -20.7879 2.00000 6 -20.7870 2.00000 7 -20.6596 2.00000 8 -20.6541 2.00000 9 -20.5102 2.00000 10 -20.5041 2.00000 11 -20.4794 2.00000 12 -20.4436 2.00000 13 -20.4368 2.00000 14 -20.3896 2.00000 15 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7.87793 0.37217 3.68810 -0.002590 -0.002558 -0.009419 0.22873 0.37217 8.41444 0.002590 -0.002558 0.009419 3.27349 3.24259 20.57465 0.002590 0.002558 0.009419 10.92270 3.24259 15.84831 -0.002590 0.002558 -0.009419 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0067016110 eV energy without entropy= -506.0067016110 energy(sigma->0) = -506.00670161 d Force = 0.3850046E-03[-0.567E-04, 0.827E-03] d Energy = 0.4256760E-03-0.407E-04 d Force =-0.3272386E+01[-0.327E+01,-0.327E+01] d Ewald =-0.4188866E+01 0.916E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) :-0.5888926E-03 (-0.6680892E-02) number of electron 320.0000012 magnetization augmentation part 24.4804485 magnetization free energy = -0.506007291866E+03 energy without entropy= -0.506007291866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3921562E-04 (-0.1281322E-03) number of electron 320.0000012 magnetization augmentation part 24.4770151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 1.1669 free energy = -0.506007331082E+03 energy without entropy= -0.506007331082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1477340E-04 (-0.4348578E-05) number of electron 320.0000012 magnetization augmentation part 24.4759857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 1.0554 1.6954 free energy = -0.506007316308E+03 energy without entropy= -0.506007316308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3022222E-05 (-0.8615417E-06) number of electron 320.0000012 magnetization augmentation part 24.4759857 magnetization free energy = -0.506007313286E+03 energy without entropy= -0.506007313286E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3754 2 -39.3754 3 -39.7514 4 -39.7514 5 -95.8279 6 -95.8279 7 -95.8279 8 -95.8279 9 -75.4898 10 -75.4898 11 -75.4898 12 -75.4898 13 -75.4311 14 -75.4311 15 -75.4311 16 -75.4311 17 -75.4282 18 -75.4282 19 -75.4282 20 -75.4282 21 -75.4739 22 -75.4739 23 -75.4738 24 -75.4739 25 -75.5338 26 -75.5338 27 -75.5338 28 -75.5338 29 -75.3507 30 -75.3507 31 -75.3507 32 -75.3507 33 -75.6642 34 -75.6642 35 -75.6642 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0.014184 1.22838 0.38080 15.18978 0.021322 -0.003748 -0.014184 2.24233 0.68742 3.27526 -0.017985 0.030539 0.020972 5.86386 0.68742 8.82734 0.017985 0.030539 -0.020972 8.90778 2.92746 20.98806 0.017985 -0.030539 -0.020972 5.28625 2.92746 15.43599 -0.017985 -0.030539 0.020972 9.32825 3.18151 3.99057 0.008264 0.008585 0.026063 8.90251 3.18151 7.99580 -0.008264 0.008585 -0.026063 1.82187 0.43336 20.27275 -0.008264 -0.008585 -0.026063 2.24761 0.43336 16.26753 0.008264 -0.008585 0.026063 8.96444 3.55013 1.59914 -0.007745 -0.016409 -0.011535 9.26632 3.55013 10.38723 0.007745 -0.016409 0.011535 2.18568 0.06474 22.66419 0.007745 0.016409 0.011535 1.88380 0.06474 13.87610 -0.007745 0.016409 -0.011535 7.62022 1.91248 2.78752 -0.013556 -0.040591 -0.017645 10.61053 1.91248 9.19886 0.013556 -0.040591 0.017645 3.52989 1.70239 21.47581 0.013556 0.040591 0.017645 0.53958 1.70239 15.06447 -0.013556 0.040591 -0.017645 10.81831 1.58419 1.02715 0.006902 -0.007953 0.017199 7.41244 1.58419 10.95922 -0.006902 -0.007953 -0.017199 0.33180 2.03068 23.23618 -0.006902 0.007953 -0.017199 3.73767 2.03068 13.30410 0.006902 0.007953 0.017199 5.16357 2.34677 1.58501 0.017265 -0.006264 0.002297 2.94263 2.34677 10.51759 -0.017265 -0.006264 -0.002297 5.98655 1.26811 22.67832 -0.017265 0.006264 -0.002297 8.20748 1.26811 13.74573 0.017265 0.006264 0.002297 8.12863 0.37363 0.41456 0.039876 -0.011595 -0.000166 -0.02244 0.37363 11.68804 -0.039876 -0.011595 0.000166 3.02148 3.24125 23.84876 -0.039876 0.011595 0.000166 11.17255 3.24125 12.57529 0.039876 0.011595 -0.000166 7.79036 1.06395 6.77757 0.009571 -0.029546 0.002945 10.44040 1.06395 5.20880 -0.009571 -0.029546 -0.002945 3.35976 2.55092 17.48576 -0.009571 0.029546 -0.002945 0.70972 2.55092 19.05452 0.009571 0.029546 0.002945 2.74439 1.76206 6.81779 -0.003647 0.006105 -0.013820 5.36180 1.76206 5.28482 0.003647 0.006105 0.013820 8.40572 1.85281 17.44554 0.003647 -0.006105 0.013820 5.78831 1.85281 18.97851 -0.003647 -0.006105 -0.013820 13.01537 3.20008 4.22099 0.012428 0.007588 0.007113 5.21539 3.20008 7.76539 -0.012428 0.007588 -0.007113 -1.86525 0.41480 20.04234 -0.012428 -0.007588 -0.007113 5.93473 0.41480 16.49794 0.012428 -0.007588 0.007113 11.37178 1.36309 1.81405 -0.004188 -0.008441 -0.005193 6.85898 1.36309 10.17232 0.004188 -0.008441 0.005193 -0.22166 2.25178 22.44928 0.004188 0.008441 0.005193 4.29114 2.25178 14.09101 -0.004188 0.008441 -0.005193 10.21347 2.32769 1.27206 -0.020014 0.009420 -0.004777 8.01729 2.32769 10.71431 0.020014 0.009420 0.004777 0.93665 1.28718 22.99127 0.020014 -0.009420 0.004777 3.13283 1.28718 13.54901 -0.020014 -0.009420 -0.004777 4.65460 1.49669 1.57788 -0.004228 0.000664 -0.006865 3.45160 1.49669 10.52473 0.004228 0.000664 0.006865 6.49551 2.11818 22.68545 0.004228 -0.000664 0.006865 7.69852 2.11818 13.73860 -0.004228 -0.000664 -0.006865 5.97886 2.18091 2.11470 -0.005183 0.001618 -0.009192 2.12734 2.18091 9.98791 0.005183 0.001618 0.009192 5.17125 1.43397 22.14863 0.005183 -0.001618 0.009192 9.02278 1.43397 14.27542 -0.005183 -0.001618 -0.009192 7.86678 0.95117 1.16458 -0.011535 -0.000937 -0.006803 0.23942 0.95117 10.93802 0.011535 -0.000937 0.006803 3.28333 2.66370 23.09874 0.011535 0.000937 0.006803 10.91070 2.66370 13.32531 -0.011535 0.000937 -0.006803 3.32119 0.24231 24.25956 -0.022306 0.002390 -0.018264 0.74829 0.24231 12.28073 0.022306 0.002390 0.018264 7.82893 3.37256 0.00377 0.022306 -0.002390 0.018264 10.40183 3.37256 11.98260 -0.022306 -0.002390 -0.018264 7.18457 0.71243 7.47709 0.001321 -0.013062 0.001383 0.92163 0.71243 4.62552 -0.001321 -0.013062 -0.001383 3.96555 2.90244 16.78624 -0.001321 0.013062 -0.001383 10.22848 2.90244 19.63781 0.001321 0.013062 0.001383 8.21848 1.85992 7.20388 0.002450 0.018650 0.009771 10.01228 1.85992 4.78250 -0.002450 0.018650 -0.009771 2.93164 1.75496 17.05945 -0.002450 -0.018650 -0.009771 1.13784 1.75496 19.48083 0.002450 -0.018650 0.009771 3.07979 0.96504 7.30024 -0.000253 -0.008270 -0.010421 5.02641 0.96504 4.80236 0.000253 -0.008270 0.010421 8.07033 2.64983 16.96309 0.000253 0.008270 0.010421 6.12371 2.64983 19.46097 -0.000253 0.008270 -0.010421 1.86845 1.53524 6.43221 0.000436 0.001126 -0.028868 6.23774 1.53524 5.67040 -0.000436 0.001126 0.028868 9.28166 2.07963 17.83112 -0.000436 -0.001126 0.028868 4.91237 2.07963 18.59293 0.000436 -0.001126 -0.028868 2.74890 2.37974 3.80960 0.002889 0.006587 -0.005365 5.35729 2.37974 8.29301 -0.002889 0.006587 0.005365 8.40121 1.23513 20.45373 -0.002889 -0.006587 0.005365 5.79282 1.23513 15.97032 0.002889 -0.006587 -0.005365 7.87837 0.37220 3.68810 -0.002815 0.001270 -0.012041 0.22783 0.37220 8.41450 0.002815 0.001270 0.012041 3.27174 3.24267 20.57522 0.002815 -0.001270 0.012041 10.92229 3.24267 15.84883 -0.002815 -0.001270 -0.012041 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000003 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0073132859 eV energy without entropy= -506.0073132859 energy(sigma->0) = -506.00731329 d Force = 0.5458238E-03[ 0.488E-03, 0.604E-03] d Energy = 0.6116749E-03-0.659E-04 d Force =-0.3042398E+00[-0.304E+00,-0.304E+00] d Ewald =-0.1092789E+01 0.789E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000612 1 .order -0.000599 -0.000655 -0.000542 (g-gl).g = 0.407E-02 g.g = 0.405E-02 gl.gl = 0.322E-02 g(Force) = 0.378E-02 g(Stress)= 0.270E-03 ortho =-0.102E-03 gamma = 1.26431 trial = 0.16719 opt step = 0.66877 (harmonic = 0.97171) maximal distance =0.00372393 next E = -506.008605 (d E = -0.00190) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1001697E-02 (-0.5998190E-01) number of electron 320.0000011 magnetization augmentation part 24.4863296 magnetization free energy = -0.506008318005E+03 energy without entropy= -0.506008318005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.3214035E-03 (-0.1138373E-02) number of electron 320.0000011 magnetization augmentation part 24.4760197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1677 1.1677 free energy = -0.506008639408E+03 energy without entropy= -0.506008639408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1398664E-03 (-0.4071790E-04) number of electron 320.0000011 magnetization augmentation part 24.4728013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 1.0598 1.6852 free energy = -0.506008499542E+03 energy without entropy= -0.506008499542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2585536E-04 (-0.8836467E-05) number of electron 320.0000011 magnetization augmentation part 24.4743474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 2.2447 1.0063 1.0063 free energy = -0.506008473687E+03 energy without entropy= -0.506008473687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1223976E-05 (-0.1215478E-05) number of electron 320.0000011 magnetization augmentation part 24.4743474 magnetization free energy = -0.506008472463E+03 energy without entropy= -0.506008472463E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 -2.02204 -0.00000 12.22173 -0.000000 0.000000 0.000000 4.05240 3.18487 6.05140 -0.000000 -0.023832 0.000000 7.09379 0.43037 18.21367 0.000000 0.023832 -0.000000 8.30984 3.23425 2.91143 -0.001668 -0.001338 -0.003870 9.92182 3.23425 9.07244 0.001668 -0.001338 0.003870 2.83635 0.38099 21.35364 0.001668 0.001338 0.003870 1.22437 0.38099 15.19263 -0.001668 0.001338 -0.003870 2.24163 0.68795 3.27570 0.004289 0.000300 0.013999 5.86318 0.68795 8.82711 -0.004289 0.000300 -0.013999 8.90456 2.92729 20.98937 -0.004289 -0.000300 -0.013999 5.28301 2.92729 15.43796 0.004289 -0.000300 0.013999 9.32945 3.18118 3.98899 -0.001861 0.011066 0.024131 8.90220 3.18118 7.99488 0.001861 0.011066 -0.024131 1.81674 0.43406 20.27608 0.001861 -0.011066 -0.024131 2.24399 0.43406 16.27019 -0.001861 -0.011066 0.024131 8.96490 3.54998 1.59807 0.004686 -0.002671 -0.031379 9.26675 3.54998 10.38580 -0.004686 -0.002671 0.031379 2.18129 0.06526 22.66699 -0.004686 0.002671 0.031379 1.87944 0.06526 13.87927 0.004686 0.002671 -0.031379 7.62140 1.91202 2.78443 -0.013552 -0.018812 -0.001390 10.61026 1.91202 9.19944 0.013552 -0.018812 0.001390 3.52479 1.70322 21.48064 0.013552 0.018812 0.001390 0.53593 1.70322 15.06562 -0.013552 0.018812 -0.001390 10.81977 1.58390 1.02458 -0.009730 0.007719 0.013021 7.41188 1.58390 10.95929 0.009730 0.007719 -0.013021 0.32642 2.03134 23.24049 0.009730 -0.007719 -0.013021 3.73431 2.03134 13.30578 -0.009730 -0.007719 0.013021 5.16422 2.34681 1.58269 0.024663 -0.020801 0.012649 2.94059 2.34681 10.52011 -0.024663 -0.020801 -0.012649 5.98197 1.26843 22.68238 -0.024663 0.020801 -0.012649 8.20560 1.26843 13.74496 0.024663 0.020801 0.012649 8.13071 0.37250 0.41297 0.016158 -0.014817 -0.021758 -0.02590 0.37250 11.68983 -0.016158 -0.014817 0.021758 3.01548 3.24274 23.85210 -0.016158 0.014817 0.021758 11.17209 3.24274 12.57523 0.016158 0.014817 -0.021758 7.78964 1.06342 6.77770 0.030533 -0.019781 -0.014025 10.44201 1.06342 5.20617 -0.030533 -0.019781 0.014025 3.35655 2.55182 17.48736 -0.030533 0.019781 0.014025 0.70418 2.55182 19.05890 0.030533 0.019781 -0.014025 2.74327 1.76198 6.81559 -0.007552 -0.003324 -0.005988 5.36153 1.76198 5.28721 0.007552 -0.003324 0.005988 8.40292 1.85326 17.44947 0.007552 0.003324 0.005988 5.78466 1.85326 18.97786 -0.007552 0.003324 -0.005988 13.01904 3.20039 4.21881 0.005126 -0.011960 -0.005851 5.21261 3.20039 7.76506 -0.005126 -0.011960 0.005851 -1.87285 0.41485 20.04625 -0.005126 0.011960 0.005851 5.93358 0.41485 16.50001 0.005126 0.011960 -0.005851 11.37304 1.36182 1.81123 -0.004288 -0.001816 0.002203 6.85861 1.36182 10.17264 0.004288 -0.001816 -0.002203 -0.22685 2.25342 22.45384 0.004288 0.001816 -0.002203 4.28758 2.25342 14.09242 -0.004288 0.001816 0.002203 10.21424 2.32775 1.26892 -0.002480 -0.010168 -0.002881 8.01742 2.32775 10.71495 0.002480 -0.010168 0.002881 0.93195 1.28749 22.99615 0.002480 0.010168 0.002881 3.12877 1.28749 13.55011 -0.002480 0.010168 -0.002881 4.65518 1.49646 1.57615 0.001559 0.011436 -0.005998 3.44963 1.49646 10.52665 -0.001559 0.011436 0.005998 6.49101 2.11878 22.68892 -0.001559 -0.011436 0.005998 7.69656 2.11878 13.73841 0.001559 -0.011436 -0.005998 5.97965 2.18152 2.11295 -0.015462 0.000931 -0.016650 2.12515 2.18152 9.98985 0.015462 0.000931 0.016650 5.16654 1.43372 22.15211 0.015462 -0.000931 0.016650 9.02104 1.43372 14.27522 -0.015462 -0.000931 -0.016650 7.86726 0.95100 1.16142 -0.005040 0.005033 0.006027 0.23755 0.95100 10.94138 0.005040 0.005033 -0.006027 3.27894 2.66424 23.10365 0.005040 -0.005033 -0.006027 10.90864 2.66424 13.32369 -0.005040 -0.005033 0.006027 3.31614 0.24291 24.26236 -0.005572 -0.000629 -0.012210 0.74459 0.24291 12.28391 0.005572 -0.000629 0.012210 7.83005 3.37233 0.00271 0.005572 0.000629 0.012210 10.40160 3.37233 11.98116 -0.005572 0.000629 -0.012210 7.18543 0.71115 7.47749 -0.011853 -0.017699 0.015508 0.91938 0.71115 4.62531 0.011853 -0.017699 -0.015508 3.96076 2.90409 16.78758 0.011853 0.017699 -0.015508 10.22681 2.90409 19.63975 -0.011853 0.017699 0.015508 8.21856 1.85935 7.20372 -0.002791 0.013402 0.008638 10.01310 1.85935 4.78015 0.002791 0.013402 -0.008638 2.92763 1.75589 17.06135 0.002791 -0.013402 -0.008638 1.13310 1.75589 19.48491 -0.002791 -0.013402 0.008638 3.07777 0.96544 7.29959 -0.001426 -0.004639 -0.014398 5.02704 0.96544 4.80322 0.001426 -0.004639 0.014398 8.06842 2.64980 16.96548 0.001426 0.004639 0.014398 6.11915 2.64980 19.46185 -0.001426 0.004639 -0.014398 1.86705 1.53543 6.43016 0.003685 0.001306 -0.028505 6.23776 1.53543 5.67264 -0.003685 0.001306 0.028505 9.27914 2.07981 17.83490 -0.003685 -0.001306 0.028505 4.90843 2.07981 18.59243 0.003685 -0.001306 -0.028505 2.74860 2.38058 3.80906 0.006145 0.015844 0.007284 5.35621 2.38058 8.29375 -0.006145 0.015844 -0.007284 8.39759 1.23466 20.45601 -0.006145 -0.015844 -0.007284 5.78998 1.23466 15.97132 0.006145 -0.015844 0.007284 7.87968 0.37232 3.68811 -0.003210 0.012401 -0.019461 0.22513 0.37232 8.41469 0.003210 0.012401 0.019461 3.26651 3.24292 20.57695 0.003210 -0.012401 0.019461 10.92106 3.24292 15.85038 -0.003210 -0.012401 -0.019461 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0084724626 eV energy without entropy= -506.0084724626 energy(sigma->0) = -506.00847246 d Force = 0.9596569E-03[ 0.455E-03, 0.146E-02] d Energy = 0.1159177E-02-0.200E-03 d Force =-0.9150123E+00[-0.916E+00,-0.914E+00] d Ewald =-0.3279888E+01 0.236E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1442523E-02 (-0.2400764E+00) number of electron 320.0000009 magnetization augmentation part 24.4937290 magnetization free energy = -0.506007031163E+03 energy without entropy= -0.506007031163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1351214E-02 (-0.4560920E-02) number of electron 320.0000009 magnetization augmentation part 24.4734149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 1.1659 free energy = -0.506008382377E+03 energy without entropy= -0.506008382377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.5691170E-03 (-0.1627447E-03) number of electron 320.0000009 magnetization augmentation part 24.4668301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 1.0585 1.6795 free energy = -0.506007813260E+03 energy without entropy= -0.506007813260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1029143E-03 (-0.3510268E-04) number of electron 320.0000009 magnetization augmentation part 24.4698812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 2.2501 1.0093 1.0093 free energy = -0.506007710346E+03 energy without entropy= -0.506007710346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2123837E-05 (-0.5333986E-05) number of electron 320.0000009 magnetization augmentation part 24.4698812 magnetization free energy = -0.506007708222E+03 energy without entropy= -0.506007708222E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3773 2 -39.3773 3 -39.7550 4 -39.7550 5 -95.8358 6 -95.8358 7 -95.8358 8 -95.8358 9 -75.4927 10 -75.4927 11 -75.4927 12 -75.4927 13 -75.4413 14 -75.4413 15 -75.4413 16 -75.4413 17 -75.4407 18 -75.4407 19 -75.4407 20 -75.4407 21 -75.4738 22 -75.4738 23 -75.4738 24 -75.4738 25 -75.5388 26 -75.5388 27 -75.5388 28 -75.5388 29 -75.3611 30 -75.3611 31 -75.3611 32 -75.3611 33 -75.6703 34 -75.6703 35 -75.6703 36 -75.6703 37 -76.0131 38 -76.0131 39 -76.0131 40 -76.0131 41 -75.6816 42 -75.6816 43 -75.6816 44 -75.6816 45 -75.7764 46 -75.7764 47 -75.7764 48 -75.7764 49 -39.0908 50 -39.0907 51 -39.0908 52 -39.0907 53 -39.0151 54 -39.0151 55 -39.0151 56 -39.0151 57 -38.7854 58 -38.7854 59 -38.7854 60 -38.7854 61 -38.9496 62 -38.9496 63 -38.9496 64 -38.9496 65 -39.2959 66 -39.2959 67 -39.2959 68 -39.2959 69 -39.2572 70 -39.2572 71 -39.2572 72 -39.2572 73 -39.4628 74 -39.4628 75 -39.4628 76 -39.4628 77 -39.1563 78 -39.1563 79 -39.1563 80 -39.1563 81 -39.0466 82 -39.0466 83 -39.0466 84 -39.0466 85 -39.2695 86 -39.2696 87 -39.2695 88 -39.2696 89 -39.2828 90 -39.2828 91 -39.2828 92 -39.2828 93 -39.2364 94 -39.2364 95 -39.2364 96 -39.2364 E-fermi : -1.4395 XC(G=0): -8.1434 alpha+bet : -6.5132 Fermi energy: -1.4394840696 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1703 2.00000 2 -24.1694 2.00000 3 -24.1685 2.00000 4 -24.1676 2.00000 5 -20.8268 2.00000 6 -20.8234 2.00000 7 -20.6439 2.00000 8 -20.6321 2.00000 9 -20.5181 2.00000 10 -20.5119 2.00000 11 -20.4168 2.00000 12 -20.4068 2.00000 13 -20.4048 2.00000 14 -20.3896 2.00000 15 -20.3292 2.00000 16 -20.3018 2.00000 17 -20.2903 2.00000 18 -20.2856 2.00000 19 -20.2778 2.00000 20 -20.2604 2.00000 21 -20.2083 2.00000 22 -20.2073 2.00000 23 -20.2071 2.00000 24 -20.2056 2.00000 25 -20.1261 2.00000 26 -20.1097 2.00000 27 -20.0479 2.00000 28 -20.0414 2.00000 29 -19.9300 2.00000 30 -19.9290 2.00000 31 -19.9268 2.00000 32 -19.9252 2.00000 33 -19.8716 2.00000 34 -19.8708 2.00000 35 -19.8695 2.00000 36 -19.8678 2.00000 37 -19.8269 2.00000 38 -19.8136 2.00000 39 -19.7996 2.00000 40 -19.7875 2.00000 41 -10.0910 2.00000 42 -10.0590 2.00000 43 -10.0424 2.00000 44 -10.0085 2.00000 45 -8.8909 2.00000 46 -8.8814 2.00000 47 -8.7938 2.00000 48 -8.7824 2.00000 49 -8.7467 2.00000 50 -8.7365 2.00000 51 -8.6898 2.00000 52 -8.6793 2.00000 53 -8.5538 2.00000 54 -8.5515 2.00000 55 -8.5390 2.00000 56 -8.5206 2.00000 57 -8.4896 2.00000 58 -8.4870 2.00000 59 -8.4087 2.00000 60 -8.3753 2.00000 61 -8.2530 2.00000 62 -8.2498 2.00000 63 -8.2426 2.00000 64 -8.2170 2.00000 65 -8.0751 2.00000 66 -8.0701 2.00000 67 -8.0321 2.00000 68 -8.0192 2.00000 69 -7.3527 2.00000 70 -7.3328 2.00000 71 -7.3155 2.00000 72 -7.3079 2.00000 73 -7.1486 2.00000 74 -7.0865 2.00000 75 -6.9891 2.00000 76 -6.9137 2.00000 77 -6.7787 2.00000 78 -6.7664 2.00000 79 -6.6627 2.00000 80 -6.6576 2.00000 81 -6.2410 2.00000 82 -6.2279 2.00000 83 -6.1734 2.00000 84 -6.1695 2.00000 85 -5.6998 2.00000 86 -5.6839 2.00000 87 -5.5317 2.00000 88 -5.5112 2.00000 89 -5.3287 2.00000 90 -5.3271 2.00000 91 -5.1511 2.00000 92 -5.1140 2.00000 93 -5.0488 2.00000 94 -5.0416 2.00000 95 -4.9893 2.00000 96 -4.9302 2.00000 97 -4.9239 2.00000 98 -4.9202 2.00000 99 -4.9029 2.00000 100 -4.8105 2.00000 101 -4.7452 2.00000 102 -4.7419 2.00000 103 -4.5772 2.00000 104 -4.5688 2.00000 105 -3.9713 2.00000 106 -3.9610 2.00000 107 -3.9379 2.00000 108 -3.9299 2.00000 109 -3.9096 2.00000 110 -3.9011 2.00000 111 -3.8777 2.00000 112 -3.8513 2.00000 113 -3.7878 2.00000 114 -3.7722 2.00000 115 -3.7001 2.00000 116 -3.6500 2.00000 117 -3.5925 2.00000 118 -3.5805 2.00000 119 -3.5780 2.00000 120 -3.5763 2.00000 121 -3.5400 2.00000 122 -3.5290 2.00000 123 -3.5254 2.00000 124 -3.5200 2.00000 125 -3.3636 2.00000 126 -3.3553 2.00000 127 -3.3269 2.00000 128 -3.3238 2.00000 129 -3.0301 2.00000 130 -3.0291 2.00000 131 -2.6955 2.00000 132 -2.6908 2.00000 133 -2.6551 2.00000 134 -2.6386 2.00000 135 -2.6112 2.00000 136 -2.5971 2.00000 137 -2.5233 2.00000 138 -2.4838 2.00000 139 -2.4613 2.00000 140 -2.4550 2.00000 141 -2.4233 2.00000 142 -2.3659 2.00000 143 -2.3002 2.00000 144 -2.2720 2.00000 145 -2.1234 2.00000 146 -2.1136 2.00000 147 -2.0143 2.00000 148 -1.9946 2.00000 149 -1.8858 2.00000 150 -1.8827 2.00000 151 -1.8769 2.00000 152 -1.8706 2.00000 153 -1.8532 2.00000 154 -1.8522 2.00000 155 -1.8474 2.00000 156 -1.8466 2.00000 157 -1.8045 2.00000 158 -1.7648 2.00000 159 -1.7258 2.00000 160 -1.6976 2.00000 161 3.5167 0.00000 162 3.9209 0.00000 163 3.9859 0.00000 164 4.8050 0.00000 165 5.2831 0.00000 166 6.0080 0.00000 167 6.4090 0.00000 168 6.5824 0.00000 169 6.6230 0.00000 170 6.7860 0.00000 171 6.8170 0.00000 172 6.9250 0.00000 173 6.9311 0.00000 174 6.9956 0.00000 175 7.0716 0.00000 176 7.0931 0.00000 177 7.1734 0.00000 178 7.2122 0.00000 179 7.3261 0.00000 180 7.5109 0.00000 181 7.5711 0.00000 182 7.6181 0.00000 183 7.6769 0.00000 184 7.6903 0.00000 185 7.8238 0.00000 186 7.8458 0.00000 187 7.8701 0.00000 188 8.0078 0.00000 189 8.1257 0.00000 190 8.1781 0.00000 191 8.2526 0.00000 192 8.2715 0.00000 193 8.3695 0.00000 194 8.4001 0.00000 195 8.5622 0.00000 196 8.5906 0.00000 197 8.6420 0.00000 198 8.7399 0.00000 199 8.7481 0.00000 200 8.7961 0.00000 201 8.8597 0.00000 202 8.9299 0.00000 203 8.9629 0.00000 204 9.0640 0.00000 205 9.1068 0.00000 206 9.1608 0.00000 207 9.1642 0.00000 208 9.2087 0.00000 209 9.3639 0.00000 210 9.3734 0.00000 211 9.3772 0.00000 212 9.4179 0.00000 213 9.6513 0.00000 214 9.7716 0.00000 215 9.8226 0.00000 216 9.8475 0.00000 217 9.9272 0.00000 218 9.9791 0.00000 219 10.0119 0.00000 220 10.1389 0.00000 221 10.1539 0.00000 222 10.2032 0.00000 223 10.2831 0.00000 224 10.2851 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.1656 2.00000 2 -24.1648 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18.59142 0.010144 -0.001706 -0.027462 2.74798 2.38225 3.80797 0.012809 0.034534 0.032810 5.35405 2.38225 8.29522 -0.012809 0.034534 -0.032810 8.39036 1.23372 20.46058 -0.012809 -0.034534 -0.032810 5.78430 1.23372 15.97332 0.012809 -0.034534 0.032810 7.88229 0.37255 3.68813 -0.004129 0.034556 -0.034129 0.21974 0.37255 8.41506 0.004129 0.034556 0.034129 3.25606 3.24343 20.58042 0.004129 -0.034556 0.034129 10.91860 3.24343 15.85348 -0.004129 -0.034556 -0.034129 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0077082220 eV energy without entropy= -506.0077082220 energy(sigma->0) = -506.00770822 d Force =-0.1148540E-02[-0.321E-02, 0.910E-03] d Energy =-0.7642405E-03-0.384E-03 d Force =-0.1838957E+01[-0.184E+01,-0.183E+01] d Ewald =-0.6565910E+01 0.473E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6755905E-03 (-0.1221589E+00) number of electron 320.0000010 magnetization augmentation part 24.4553844 magnetization free energy = -0.506008385936E+03 energy without entropy= -0.506008385936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.6308518E-03 (-0.2337076E-02) number of electron 320.0000010 magnetization augmentation part 24.4704131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 free energy = -0.506009016788E+03 energy without entropy= -0.506009016788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2933540E-03 (-0.8076025E-04) number of electron 320.0000010 magnetization augmentation part 24.4746757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 1.0677 1.6946 free energy = -0.506008723434E+03 energy without entropy= -0.506008723434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.5475968E-04 (-0.1903312E-04) number of electron 320.0000010 magnetization augmentation part 24.4724354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 2.2167 1.0004 1.0004 free energy = -0.506008668675E+03 energy without entropy= -0.506008668675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) :-0.1255852E-05 (-0.2669606E-05) number of electron 320.0000010 magnetization augmentation part 24.4724354 magnetization free energy = -0.506008669930E+03 energy without entropy= -0.506008669930E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3752 2 -39.3752 3 -39.7523 4 -39.7523 5 -95.8332 6 -95.8332 7 -95.8332 8 -95.8332 9 -75.4921 10 -75.4921 11 -75.4921 12 -75.4921 13 -75.4368 14 -75.4368 15 -75.4368 16 -75.4368 17 -75.4355 18 -75.4355 19 -75.4355 20 -75.4355 21 -75.4743 22 -75.4743 23 -75.4743 24 -75.4743 25 -75.5358 26 -75.5358 27 -75.5358 28 -75.5358 29 -75.3559 30 -75.3559 31 -75.3559 32 -75.3559 33 -75.6674 34 -75.6674 35 -75.6674 36 -75.6674 37 -76.0100 38 -76.0100 39 -76.0100 40 -76.0100 41 -75.6762 42 -75.6762 43 -75.6762 44 -75.6762 45 -75.7691 46 -75.7691 47 -75.7691 48 -75.7691 49 -39.0862 50 -39.0862 51 -39.0862 52 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-.760E+01 -.473E+02 -.416E+02 0.624E+00 0.643E+01 0.460E+01 -.776E-04 0.131E-03 0.146E-04 ----------------------------------------------------------------------------------------------- 0.453E-04 0.322E-04 -.353E-05 0.888E-13 -.128E-12 -.149E-12 -.222E-14 0.888E-15 -.711E-14 -.756E-09 -.955E-09 -.683E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -2.02414 -0.00000 12.22339 -0.000000 0.000000 0.000000 4.05201 3.18452 6.05146 -0.000000 -0.019993 0.000000 7.09194 0.43093 18.21461 0.000000 0.019993 -0.000000 8.31031 3.23435 2.91064 -0.014484 -0.004200 0.002281 9.92186 3.23435 9.07180 0.014484 -0.004200 -0.002281 2.83364 0.38110 21.35543 0.014484 0.004200 -0.002281 1.22208 0.38110 15.19426 -0.014484 0.004200 0.002281 2.24123 0.68826 3.27594 0.017820 -0.017914 0.009635 5.86278 0.68826 8.82697 -0.017820 -0.017914 -0.009635 8.90272 2.92719 20.99012 -0.017820 0.017914 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10.90746 2.66454 13.32276 -0.001245 -0.008152 0.013049 3.31325 0.24326 24.26396 0.004153 -0.002414 -0.008632 0.74247 0.24326 12.28572 -0.004153 -0.002414 0.008632 7.83070 3.37219 0.00210 -0.004153 0.002414 0.008632 10.40147 3.37219 11.98034 0.004153 0.002414 -0.008632 7.18592 0.71041 7.47772 -0.019047 -0.020342 0.023397 0.91809 0.71041 4.62520 0.019047 -0.020342 -0.023397 3.95803 2.90504 16.78835 0.019047 0.020342 -0.023397 10.22585 2.90504 19.64087 -0.019047 0.020342 0.023397 8.21861 1.85902 7.20362 -0.005647 0.010649 0.008298 10.01356 1.85902 4.77882 0.005647 0.010649 -0.008298 2.92534 1.75643 17.06244 0.005647 -0.010649 -0.008298 1.13038 1.75643 19.48725 -0.005647 -0.010649 0.008298 3.07661 0.96566 7.29921 -0.002045 -0.002803 -0.016684 5.02740 0.96566 4.80370 0.002045 -0.002803 0.016684 8.06733 2.64979 16.96685 0.002045 0.002803 0.016684 6.11655 2.64979 19.46236 -0.002045 0.002803 -0.016684 1.86625 1.53553 6.42899 0.005852 0.001507 -0.028412 6.23777 1.53553 5.67392 -0.005852 0.001507 0.028412 9.27770 2.07991 17.83707 -0.005852 -0.001507 0.028412 4.90618 2.07991 18.59214 0.005852 -0.001507 -0.028412 2.74842 2.38106 3.80874 0.008032 0.021221 0.014545 5.35559 2.38106 8.29417 -0.008032 0.021221 -0.014545 8.39553 1.23439 20.45732 -0.008032 -0.021221 -0.014545 5.78835 1.23439 15.97189 0.008032 -0.021221 0.014545 7.88042 0.37238 3.68812 -0.003438 0.018805 -0.023686 0.22359 0.37238 8.41479 0.003438 0.018805 0.023686 3.26352 3.24307 20.57794 0.003438 -0.018805 0.023686 10.92036 3.24307 15.85127 -0.003438 -0.018805 -0.023686 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0086699304 eV energy without entropy= -506.0086699304 energy(sigma->0) = -506.00866993 d Force = 0.1180868E-02[ 0.734E-04, 0.229E-02] d Energy = 0.9617083E-03 0.219E-03 d Force = 0.1307427E+01[ 0.131E+01, 0.131E+01] d Ewald = 0.4685435E+01-0.338E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8818808E-03 (-0.2242442E-01) number of electron 320.0000009 magnetization augmentation part 24.4792664 magnetization free energy = -0.506009550555E+03 energy without entropy= -0.506009550555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.7587475E-04 (-0.4525907E-03) number of electron 320.0000009 magnetization augmentation part 24.4726508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2471 1.2471 free energy = -0.506009626430E+03 energy without entropy= -0.506009626430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.6478942E-04 (-0.2497372E-04) number of electron 320.0000009 magnetization augmentation part 24.4699912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3993 1.1027 1.6959 free energy = -0.506009561641E+03 energy without entropy= -0.506009561641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1229170E-04 (-0.4659410E-05) number of electron 320.0000009 magnetization augmentation part 24.4714174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.3983 1.0052 1.0052 free energy = -0.506009549349E+03 energy without entropy= -0.506009549349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9863797E-06 (-0.8342326E-06) number of electron 320.0000009 magnetization augmentation part 24.4714174 magnetization free energy = -0.506009548363E+03 energy without entropy= -0.506009548363E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3784 2 -39.3784 3 -39.7528 4 -39.7528 5 -95.8346 6 -95.8346 7 -95.8346 8 -95.8346 9 -75.4960 10 -75.4960 11 -75.4960 12 -75.4960 13 -75.4375 14 -75.4375 15 -75.4375 16 -75.4375 17 -75.4331 18 -75.4331 19 -75.4331 20 -75.4331 21 -75.4764 22 -75.4764 23 -75.4764 24 -75.4764 25 -75.5386 26 -75.5386 27 -75.5386 28 -75.5386 29 -75.3600 30 -75.3600 31 -75.3600 32 -75.3600 33 -75.6680 34 -75.6680 35 -75.6680 36 -75.6680 37 -76.0095 38 -76.0095 39 -76.0095 40 -76.0095 41 -75.6791 42 -75.6791 43 -75.6791 44 -75.6791 45 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0.767E+01 -.473E+02 0.415E+02 -.629E+00 0.642E+01 -.458E+01 -.827E-04 -.541E-04 0.114E-03 0.703E+01 0.409E+02 0.369E+02 -.767E+01 -.473E+02 -.415E+02 0.629E+00 0.642E+01 0.458E+01 0.827E-04 -.541E-04 -.114E-03 ----------------------------------------------------------------------------------------------- 0.453E-04 0.322E-04 -.355E-05 0.213E-12 -.270E-12 0.291E-12 -.888E-14 0.711E-14 0.240E-13 0.266E-09 0.449E-09 0.191E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 -2.02637 -0.00000 12.22665 -0.000000 -0.000000 0.000000 4.05140 3.18370 6.05223 -0.000000 -0.014391 0.000000 7.08962 0.43177 18.21779 0.000000 0.014391 -0.000000 8.31026 3.23422 2.91013 0.008835 -0.008296 -0.011079 9.92171 3.23422 9.07216 -0.008835 -0.008296 0.011079 2.83076 0.38125 21.35990 -0.008835 0.008296 0.011079 1.21931 0.38125 15.19787 0.008835 0.008296 -0.011079 2.24099 0.68825 3.27673 0.014538 -0.022360 0.005543 5.86181 0.68825 8.82774 -0.014538 -0.022360 -0.005543 8.90003 2.92722 20.99329 -0.014538 0.022360 -0.005543 5.27921 2.92722 15.44229 0.014538 0.022360 0.005543 9.33038 3.18084 3.98790 -0.020380 0.011393 0.007157 8.90160 3.18084 7.99438 0.020380 0.011393 -0.007157 1.81064 0.43463 20.28212 0.020380 -0.011393 -0.007157 2.23942 0.43463 16.27564 -0.020380 -0.011393 0.007157 8.96530 3.54971 1.59629 0.000682 0.004093 -0.017365 9.26667 3.54971 10.38600 -0.000682 0.004093 0.017365 2.17572 0.06577 22.67374 -0.000682 -0.004093 0.017365 1.87435 0.06577 13.88403 0.000682 -0.004093 -0.017365 7.62228 1.91130 2.78125 -0.010020 0.003126 0.015280 10.60970 1.91130 9.20104 0.010020 0.003126 -0.015280 3.51874 1.70418 21.48878 0.010020 -0.003126 -0.015280 0.53132 1.70418 15.06899 -0.010020 -0.003126 0.015280 10.82080 1.58375 1.02177 -0.002420 -0.003939 0.007004 7.41117 1.58375 10.96052 0.002420 -0.003939 -0.007004 0.32022 2.03173 23.24826 0.002420 0.003939 -0.007004 3.72985 2.03173 13.30951 -0.002420 0.003939 0.007004 5.16524 2.34628 1.58044 0.005272 -0.007039 -0.004087 2.93756 2.34628 10.52403 -0.005272 -0.007039 0.004087 5.97578 1.26920 22.68959 -0.005272 0.007039 0.004087 8.20346 1.26920 13.74600 0.005272 0.007039 -0.004087 8.13288 0.37093 0.41055 -0.010289 0.006946 -0.006739 -0.03007 0.37093 11.69392 0.010289 0.006946 0.006739 3.00814 3.24454 23.85948 0.010289 -0.006946 0.006739 11.17109 3.24454 12.57611 -0.010289 -0.006946 -0.006739 7.78914 1.06252 6.77826 0.020909 -0.019036 0.008537 10.44283 1.06252 5.20403 -0.020909 -0.019036 -0.008537 3.35188 2.55296 17.49177 -0.020909 0.019036 -0.008537 0.69819 2.55296 19.06600 0.020909 0.019036 0.008537 2.74165 1.76166 6.81387 -0.008977 -0.005961 0.000539 5.36115 1.76166 5.29060 0.008977 -0.005961 -0.000539 8.39937 1.85382 17.45616 0.008977 0.005961 -0.000539 5.77987 1.85382 18.97943 -0.008977 0.005961 0.000539 13.02283 3.20024 4.21648 -0.000216 0.015257 -0.017465 5.20914 3.20024 7.76581 0.000216 0.015257 0.017465 -1.88182 0.41524 20.05355 0.000216 -0.015257 0.017465 5.93188 0.41524 16.50422 -0.000216 -0.015257 -0.017465 11.37407 1.36032 1.80817 -0.009979 0.008377 0.002810 6.85791 1.36032 10.17412 0.009979 0.008377 -0.002810 -0.23305 2.25515 22.46186 0.009979 -0.008377 -0.002810 4.28311 2.25515 14.09590 -0.009979 -0.008377 0.002810 10.21492 2.32736 1.26531 -0.002407 -0.007218 0.007401 8.01705 2.32736 10.71698 0.002407 -0.007218 -0.007401 0.92610 1.28812 23.00472 0.002407 0.007218 -0.007401 3.12397 1.28812 13.55305 -0.002407 0.007218 0.007401 4.65575 1.49640 1.57421 0.000137 0.005112 -0.003078 3.44705 1.49640 10.53025 -0.000137 0.005112 0.003078 6.48527 2.11908 22.69581 -0.000137 -0.005112 0.003078 7.69397 2.11908 13.73977 0.000137 -0.005112 -0.003078 5.98003 2.18212 2.11082 0.005554 -0.009507 -0.002222 2.12278 2.18212 9.99365 -0.005554 -0.009507 0.002222 5.16099 1.43336 22.15920 -0.005554 0.009507 0.002222 9.01824 1.43336 14.27638 0.005554 0.009507 -0.002222 7.86753 0.95089 1.15804 0.012467 -0.010778 -0.008855 0.23527 0.95089 10.94643 -0.012467 -0.010778 0.008855 3.27349 2.66458 23.11199 -0.012467 0.010778 0.008855 10.90575 2.66458 13.32360 0.012467 0.010778 -0.008855 3.30997 0.24355 24.26851 0.002758 -0.005823 -0.013675 0.74009 0.24355 12.28925 -0.002758 -0.005823 0.013675 7.83105 3.37192 0.00151 -0.002758 0.005823 0.013675 10.40093 3.37192 11.98077 0.002758 0.005823 -0.013675 7.18579 0.70932 7.47917 0.002764 -0.007389 -0.004042 0.91701 0.70932 4.62530 -0.002764 -0.007389 0.004042 3.95523 2.90616 16.79086 -0.002764 0.007389 0.004042 10.22401 2.90616 19.64473 0.002764 0.007389 -0.004042 8.21822 1.85876 7.20447 -0.008048 0.002689 0.002795 10.01376 1.85876 4.77782 0.008048 0.002689 -0.002795 2.92280 1.75671 17.06556 0.008048 -0.002689 -0.002795 1.12726 1.75671 19.49221 -0.008048 -0.002689 0.002795 3.07523 0.96580 7.29947 -0.001923 -0.005905 -0.015875 5.02757 0.96580 4.80500 0.001923 -0.005905 0.015875 8.06579 2.64968 16.97056 0.001923 0.005905 0.015875 6.11345 2.64968 19.46503 -0.001923 0.005905 -0.015875 1.86538 1.53559 6.42818 0.002379 -0.001146 -0.028784 6.23742 1.53559 5.67629 -0.002379 -0.001146 0.028784 9.27563 2.07989 17.84185 -0.002379 0.001146 0.028784 4.90360 2.07989 18.59374 0.002379 0.001146 -0.028784 2.74823 2.38175 3.80911 0.005331 0.000231 0.003649 5.35457 2.38175 8.29536 -0.005331 0.000231 -0.003649 8.39278 1.23373 20.46091 -0.005331 -0.000231 -0.003649 5.78645 1.23373 15.97467 0.005331 -0.000231 0.003649 7.88083 0.37272 3.68811 -0.001634 0.004081 -0.011459 0.22197 0.37272 8.41636 0.001634 0.004081 0.011459 3.26019 3.24275 20.58191 0.001634 -0.004081 0.011459 10.91905 3.24275 15.85367 -0.001634 -0.004081 -0.011459 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0095483626 eV energy without entropy= -506.0095483626 energy(sigma->0) = -506.00954836 d Force = 0.7370526E-03[ 0.383E-03, 0.109E-02] d Energy = 0.8784322E-03-0.141E-03 d Force = 0.1026664E-01[ 0.947E-02, 0.111E-01] d Ewald =-0.1593072E+01 0.160E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000878 1 .order -0.000868 -0.001290 -0.000446 (g-gl).g = 0.357E-02 g.g = 0.383E-02 gl.gl = 0.405E-02 g(Force) = 0.345E-02 g(Stress)= 0.386E-03 ortho = 0.154E-03 gamma = 0.88327 trial = 0.32489 opt step = 0.49666 (harmonic = 0.49666) maximal distance =0.00312350 next E = -506.009656 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1294245E-03 (-0.6291672E-02) number of electron 320.0000009 magnetization augmentation part 24.4744526 magnetization free energy = -0.506009678773E+03 energy without entropy= -0.506009678773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2479812E-04 (-0.1280836E-03) number of electron 320.0000009 magnetization augmentation part 24.4710141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2359 1.2359 free energy = -0.506009703572E+03 energy without entropy= -0.506009703572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1743536E-04 (-0.6696069E-05) number of electron 320.0000009 magnetization augmentation part 24.4696642 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 1.1005 1.6990 free energy = -0.506009686136E+03 energy without entropy= -0.506009686136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3710069E-05 (-0.1105506E-05) number of electron 320.0000009 magnetization augmentation part 24.4696642 magnetization free energy = -0.506009682426E+03 energy without entropy= -0.506009682426E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3799 2 -39.3799 3 -39.7529 4 -39.7529 5 -95.8361 6 -95.8361 7 -95.8361 8 -95.8361 9 -75.4986 10 -75.4986 11 -75.4986 12 -75.4986 13 -75.4384 14 -75.4384 15 -75.4384 16 -75.4384 17 -75.4325 18 -75.4325 19 -75.4325 20 -75.4325 21 -75.4779 22 -75.4780 23 -75.4779 24 -75.4780 25 -75.5402 26 -75.5402 27 -75.5402 28 -75.5402 29 -75.3623 30 -75.3623 31 -75.3623 32 -75.3623 33 -75.6688 34 -75.6688 35 -75.6688 36 -75.6688 37 -76.0098 38 -76.0098 39 -76.0098 40 -76.0098 41 -75.6806 42 -75.6806 43 -75.6806 44 -75.6806 45 -75.7742 46 -75.7742 47 -75.7742 48 -75.7742 49 -39.0886 50 -39.0886 51 -39.0886 52 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170 6.7827 0.00000 171 6.8203 0.00000 172 6.9269 0.00000 173 6.9341 0.00000 174 6.9966 0.00000 175 7.0697 0.00000 176 7.0913 0.00000 177 7.1687 0.00000 178 7.2140 0.00000 179 7.3272 0.00000 180 7.5079 0.00000 181 7.5636 0.00000 182 7.6172 0.00000 183 7.6771 0.00000 184 7.6945 0.00000 185 7.8233 0.00000 186 7.8466 0.00000 187 7.8732 0.00000 188 8.0066 0.00000 189 8.1225 0.00000 190 8.1755 0.00000 191 8.2535 0.00000 192 8.2738 0.00000 193 8.3698 0.00000 194 8.3985 0.00000 195 8.5652 0.00000 196 8.5903 0.00000 197 8.6485 0.00000 198 8.7412 0.00000 199 8.7510 0.00000 200 8.7992 0.00000 201 8.8589 0.00000 202 8.9333 0.00000 203 8.9653 0.00000 204 9.0745 0.00000 205 9.1063 0.00000 206 9.1569 0.00000 207 9.1724 0.00000 208 9.2140 0.00000 209 9.3685 0.00000 210 9.3759 0.00000 211 9.3807 0.00000 212 9.4177 0.00000 213 9.6507 0.00000 214 9.7712 0.00000 215 9.8194 0.00000 216 9.8496 0.00000 217 9.9235 0.00000 218 9.9808 0.00000 219 10.0151 0.00000 220 10.1412 0.00000 221 10.1578 0.00000 222 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Force = 0.1071316E-03[ 0.117E-04, 0.203E-03] d Energy = 0.1340635E-03-0.269E-04 d Force = 0.4837276E-02[ 0.462E-02, 0.506E-02] d Ewald =-0.8428226E+00 0.848E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.7912888E-03 (-0.1492316E-01) number of electron 320.0000008 magnetization augmentation part 24.4764126 magnetization free energy = -0.506010477425E+03 energy without entropy= -0.506010477425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.6937867E-04 (-0.2865796E-03) number of electron 320.0000008 magnetization augmentation part 24.4718679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0803 1.0803 free energy = -0.506010546804E+03 energy without entropy= -0.506010546804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.3366658E-04 (-0.9631581E-05) number of electron 320.0000008 magnetization augmentation part 24.4709660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 1.1091 1.6511 free energy = -0.506010513137E+03 energy without entropy= -0.506010513137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.9774925E-05 (-0.2468553E-05) number of electron 320.0000008 magnetization augmentation part 24.4709660 magnetization free energy = -0.506010503362E+03 energy without entropy= -0.506010503362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3813 2 -39.3813 3 -39.7533 4 -39.7533 5 -95.8359 6 -95.8359 7 -95.8359 8 -95.8359 9 -75.4972 10 -75.4972 11 -75.4972 12 -75.4972 13 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0.000000 -2.02884 -0.00000 12.23139 -0.000000 -0.000000 0.000000 4.05061 3.18223 6.05363 -0.000000 -0.005703 0.000000 7.08680 0.43302 18.22295 0.000000 0.005703 -0.000000 8.31031 3.23364 2.90951 0.015384 -0.006737 -0.013372 9.92097 3.23364 9.07361 -0.015384 -0.006737 0.013372 2.82710 0.38160 21.36706 -0.015384 0.006737 0.013372 1.21644 0.38160 15.20297 0.015384 0.006737 -0.013372 2.24091 0.68775 3.27801 0.006531 -0.017700 -0.002432 5.86031 0.68775 8.82925 -0.006531 -0.017700 0.002432 8.89649 2.92749 20.99857 -0.006531 0.017700 0.002432 5.27710 2.92749 15.44733 0.006531 0.017700 -0.002432 9.32993 3.18060 3.98808 -0.018716 0.005913 -0.006967 8.90135 3.18060 7.99505 0.018716 0.005913 0.006967 1.80748 0.43465 20.28850 0.018716 -0.005913 0.006967 2.23606 0.43465 16.28153 -0.018716 -0.005913 -0.006967 8.96507 3.54926 1.59501 -0.003856 0.000768 0.004499 9.26621 3.54926 10.38812 0.003856 0.000768 -0.004499 2.17233 0.06598 22.68157 0.003856 -0.000768 -0.004499 1.87120 0.06598 13.88846 -0.003856 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17.49674 -0.009616 0.013489 -0.025258 0.69518 2.55393 19.07330 0.009616 0.013489 0.025258 2.74030 1.76110 6.81372 -0.009992 0.001263 -0.000576 5.36092 1.76110 5.29354 0.009992 0.001263 0.000576 8.39711 1.85415 17.46286 0.009992 -0.001263 0.000576 5.77648 1.85415 18.98304 -0.009992 -0.001263 -0.000576 13.02456 3.20018 4.21526 -0.001937 0.019563 -0.011129 5.20673 3.20018 7.76787 0.001937 0.019563 0.011129 -1.88715 0.41507 20.06132 0.001937 -0.019563 0.011129 5.93068 0.41507 16.50871 -0.001937 -0.019563 -0.011129 11.37382 1.35945 1.80669 -0.008288 0.011085 0.008268 6.85746 1.35945 10.17643 0.008288 0.011085 -0.008268 -0.23641 2.25579 22.46989 0.008288 -0.011085 -0.008268 4.27994 2.25579 14.10015 -0.008288 -0.011085 0.008268 10.21472 2.32666 1.26351 -0.007562 0.001445 0.013464 8.01656 2.32666 10.71961 0.007562 0.001445 -0.013464 0.92268 1.28858 23.01307 0.007562 -0.001445 -0.013464 3.12085 1.28858 13.55697 -0.007562 -0.001445 0.013464 4.65588 1.49635 1.57317 -0.006542 -0.010025 -0.000868 3.44534 1.49635 10.53409 0.006542 -0.010025 0.000868 6.48153 2.11889 22.70341 0.006542 0.010025 0.000868 7.69206 2.11889 13.74249 -0.006542 0.010025 -0.000868 5.98008 2.18201 2.10976 0.018327 -0.015925 0.006853 2.12114 2.18201 9.99750 -0.018327 -0.015925 -0.006853 5.15733 1.43323 22.16682 -0.018327 0.015925 -0.006853 9.01627 1.43323 14.27908 0.018327 0.015925 0.006853 7.86760 0.95044 1.15592 0.014702 -0.011748 -0.008026 0.23362 0.95044 10.95133 -0.014702 -0.011748 0.008026 3.26981 2.66480 23.12066 -0.014702 0.011748 0.008026 10.90379 2.66480 13.32525 0.014702 0.011748 -0.008026 3.30627 0.24378 24.27536 0.001885 -0.007168 -0.014796 0.73727 0.24378 12.29467 -0.001885 -0.007168 0.014796 7.83114 3.37146 0.00122 -0.001885 0.007168 0.014796 10.40014 3.37146 11.98191 0.001885 0.007168 -0.014796 7.18576 0.70787 7.48125 0.012844 -0.002266 -0.016900 0.91545 0.70787 4.62601 -0.012844 -0.002266 0.016900 3.95164 2.90737 16.79533 -0.012844 0.002266 0.016900 10.22195 2.90737 19.65057 0.012844 0.002266 -0.016900 8.21740 1.85828 7.20610 -0.009307 -0.005892 -0.002098 10.01388 1.85828 4.77702 0.009307 -0.005892 0.002098 2.92000 1.75697 17.07047 0.009307 0.005892 0.002098 1.12353 1.75697 19.49956 -0.009307 0.005892 -0.002098 3.07348 0.96576 7.29998 -0.001585 -0.013220 -0.012675 5.02774 0.96576 4.80728 0.001585 -0.013220 0.012675 8.06392 2.64948 16.97660 0.001585 0.013220 0.012675 6.10967 2.64948 19.46930 -0.001585 0.013220 -0.012675 1.86437 1.53550 6.42702 0.000201 -0.005163 -0.026852 6.23685 1.53550 5.68023 -0.000201 -0.005163 0.026852 9.27303 2.07975 17.84956 -0.000201 0.005163 0.026852 4.90056 2.07975 18.59635 0.000201 0.005163 -0.026852 2.74804 2.38226 3.80980 0.003903 -0.010465 -0.001612 5.35318 2.38226 8.29745 -0.003903 -0.010465 0.001612 8.38937 1.23298 20.46678 -0.003903 0.010465 0.001612 5.78423 1.23298 15.97913 0.003903 0.010465 -0.001612 7.88111 0.37307 3.68838 -0.001542 0.008453 -0.014125 0.22011 0.37307 8.41887 0.001542 0.008453 0.014125 3.25630 3.24218 20.58819 0.001542 -0.008453 0.014125 10.91730 3.24218 15.85771 -0.001542 -0.008453 -0.014125 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0105033622 eV energy without entropy= -506.0105033622 energy(sigma->0) = -506.01050336 d Force = 0.7499867E-03[ 0.640E-03, 0.860E-03] d Energy = 0.8209361E-03-0.709E-04 d Force =-0.1222601E+01[-0.122E+01,-0.122E+01] d Ewald =-0.2193180E+01 0.971E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000821 1 .order -0.000808 -0.000922 -0.000693 (g-gl).g = 0.257E-02 g.g = 0.251E-02 gl.gl = 0.383E-02 g(Force) = 0.235E-02 g(Stress)= 0.165E-03 ortho = 0.810E-04 gamma = 0.66983 trial = 0.35924 opt step = 1.43697 (harmonic = 1.44657) maximal distance =0.00805346 next E = -506.011539 (d E = -0.00186) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8801670E-03 (-0.1344026E+00) number of electron 320.0000004 magnetization augmentation part 24.4898288 magnetization free energy = -0.506011393304E+03 energy without entropy= -0.506011393304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.6346252E-03 (-0.2570306E-02) number of electron 320.0000004 magnetization augmentation part 24.4763832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 1.0833 free energy = -0.506012027929E+03 energy without entropy= -0.506012027929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.3100699E-03 (-0.8618434E-04) number of electron 320.0000004 magnetization augmentation part 24.4735694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3831 1.1032 1.6631 free energy = -0.506011717859E+03 energy without entropy= -0.506011717859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.8206892E-04 (-0.2369252E-04) number of electron 320.0000004 magnetization augmentation part 24.4756637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 2.2355 0.9563 0.9563 free energy = -0.506011635791E+03 energy without entropy= -0.506011635791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4462279E-05 (-0.4010176E-05) number of electron 320.0000004 magnetization augmentation part 24.4756637 magnetization free energy = -0.506011631328E+03 energy without entropy= -0.506011631328E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3857 2 -39.3857 3 -39.7546 4 -39.7546 5 -95.8352 6 -95.8352 7 -95.8352 8 -95.8352 9 -75.4901 10 -75.4901 11 -75.4901 12 -75.4901 13 -75.4388 14 -75.4388 15 -75.4388 16 -75.4388 17 -75.4392 18 -75.4392 19 -75.4392 20 -75.4392 21 -75.4773 22 -75.4773 23 -75.4773 24 -75.4773 25 -75.5498 26 -75.5498 27 -75.5498 28 -75.5498 29 -75.3688 30 -75.3688 31 -75.3688 32 -75.3688 33 -75.6754 34 -75.6754 35 -75.6754 36 -75.6754 37 -76.0142 38 -76.0142 39 -76.0142 40 -76.0142 41 -75.6923 42 -75.6923 43 -75.6923 44 -75.6923 45 -75.7795 46 -75.7795 47 -75.7795 48 -75.7795 49 -39.1059 50 -39.1059 51 -39.1059 52 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-.475E+02 -.415E+02 0.653E+00 0.645E+01 0.460E+01 0.140E-03 -.459E-04 -.572E-04 ----------------------------------------------------------------------------------------------- 0.455E-04 0.322E-04 -.358E-05 -.232E-12 -.426E-13 -.433E-12 0.115E-13 -.178E-14 0.355E-14 0.902E-10 0.741E-09 -.459E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -2.03274 -0.00000 12.24043 0.000000 0.000000 -0.000000 4.04919 3.17911 6.05658 0.000000 0.011803 -0.000000 7.08202 0.43540 18.23337 -0.000000 -0.011803 0.000000 8.31052 3.23210 2.90847 -0.003735 0.004908 0.001918 9.91899 3.23210 9.07741 0.003735 0.004908 -0.001918 2.82069 0.38240 21.38148 0.003735 -0.004908 -0.001918 1.21223 0.38240 15.21254 -0.003735 -0.004908 0.001918 2.24105 0.68626 3.28059 -0.012515 0.004545 -0.019136 5.85734 0.68626 8.83257 0.012515 0.004545 0.019136 8.89017 2.92825 21.00936 0.012515 -0.004545 0.019136 5.27387 2.92825 15.45738 -0.012515 -0.004545 -0.019136 9.32822 3.18012 3.98887 0.005352 -0.008527 -0.024206 8.90129 3.18012 7.99702 -0.005352 -0.008527 0.024206 1.80299 0.43439 20.30108 -0.005352 0.008527 0.024206 2.22992 0.43439 16.29294 0.005352 0.008527 -0.024206 8.96417 3.54824 1.59304 -0.000411 -0.007116 0.027376 9.26534 3.54824 10.39285 0.000411 -0.007116 -0.027376 2.16704 0.06627 22.69692 0.000411 0.007116 -0.027376 1.86588 0.06627 13.89710 -0.000411 0.007116 0.027376 7.62150 1.90974 2.77891 0.004453 -0.000519 0.013907 10.60802 1.90974 9.20698 -0.004453 -0.000519 -0.013907 3.50972 1.70477 21.51104 -0.004453 0.000519 -0.013907 0.52320 1.70477 15.08297 0.004453 0.000519 0.013907 10.82034 1.58230 1.01863 -0.006923 -0.012460 -0.023263 7.40918 1.58230 10.96726 0.006923 -0.012460 0.023263 0.31088 2.03220 23.27132 0.006923 0.012460 0.023263 3.72204 2.03220 13.32269 -0.006923 0.012460 -0.023263 5.16633 2.34398 1.57690 0.018365 0.042671 -0.015236 2.93206 2.34398 10.53626 -0.018365 0.042671 0.015236 5.96488 1.27052 22.71305 -0.018365 -0.042671 0.015236 8.19916 1.27052 13.75370 0.018365 -0.042671 -0.015236 8.13386 0.36888 0.40658 0.005890 -0.021640 -0.050424 -0.03547 0.36888 11.70658 -0.005890 -0.021640 0.050424 2.99736 3.24562 23.88337 -0.005890 0.021640 0.050424 11.16668 3.24562 12.58337 0.005890 0.021640 -0.050424 7.78892 1.05863 6.78383 0.009911 0.009418 0.025736 10.44059 1.05863 5.20206 -0.009911 0.009418 -0.025736 3.34230 2.55588 17.50612 -0.009911 -0.009418 -0.025736 0.69062 2.55588 19.08789 0.009911 -0.009418 0.025736 2.73779 1.75986 6.81402 -0.013021 0.018178 -0.008639 5.36060 1.75986 5.29913 0.013021 0.018178 0.008639 8.39342 1.85464 17.47593 0.013021 -0.018178 0.008639 5.77062 1.85464 18.99082 -0.013021 -0.018178 -0.008639 13.02703 3.20055 4.21333 -0.002484 -0.026956 0.014975 5.20248 3.20055 7.77256 0.002484 -0.026956 -0.014975 -1.89582 0.41396 20.07662 0.002484 0.026956 -0.014975 5.92873 0.41396 16.51740 -0.002484 0.026956 0.014975 11.37260 1.35806 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10.90062 2.66539 13.32886 -0.000735 -0.015852 0.029514 3.30034 0.24399 24.28868 0.000743 -0.005835 -0.010535 0.73258 0.24399 12.30534 -0.000743 -0.005835 0.010535 7.83088 3.37052 0.00127 -0.000743 0.005835 0.010535 10.39864 3.37052 11.98462 0.000743 0.005835 -0.010535 7.18588 0.70526 7.48517 0.008476 -0.008043 -0.011621 0.91251 0.70526 4.62799 -0.008476 -0.008043 0.011621 3.94533 2.90924 16.80478 -0.008476 0.008043 0.011621 10.21871 2.90924 19.66196 0.008476 0.008043 -0.011621 8.21558 1.85722 7.20967 -0.009079 -0.019264 -0.007762 10.01394 1.85722 4.77622 0.009079 -0.019264 0.007762 2.91564 1.75728 17.08029 0.009079 0.019264 0.007762 1.11728 1.75728 19.51373 -0.009079 0.019264 -0.007762 3.07044 0.96545 7.30111 -0.000666 -0.030443 -0.004797 5.02795 0.96545 4.81205 0.000666 -0.030443 0.004797 8.06078 2.64905 16.98884 0.000666 0.030443 0.004797 6.10326 2.64905 19.47790 -0.000666 0.030443 -0.004797 1.86271 1.53514 6.42485 -0.001353 -0.013241 -0.021043 6.23568 1.53514 5.68831 0.001353 -0.013241 0.021043 9.26851 2.07936 17.86511 0.001353 0.013241 0.021043 4.89554 2.07936 18.60164 -0.001353 0.013241 -0.021043 2.74776 2.38271 3.81129 0.004080 -0.010031 -0.000437 5.35063 2.38271 8.30186 -0.004080 -0.010031 0.000437 8.38346 1.23180 20.47866 -0.004080 0.010031 0.000437 5.78059 1.23180 15.98809 0.004080 0.010031 -0.000437 7.88130 0.37355 3.68921 -0.003991 0.045456 -0.041439 0.21708 0.37355 8.42394 0.003991 0.045456 0.041439 3.24991 3.24095 20.60074 0.003991 -0.045456 0.041439 10.91413 3.24095 15.86601 -0.003991 -0.045456 -0.041439 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0116313283 eV energy without entropy= -506.0116313283 energy(sigma->0) = -506.01163133 d Force = 0.9988943E-03[ 0.773E-04, 0.192E-02] d Energy = 0.1127966E-02-0.129E-03 d Force =-0.3667457E+01[-0.367E+01,-0.367E+01] d Ewald =-0.6575297E+01 0.291E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5885182E-03 (-0.1132215E-01) number of electron 320.0000003 magnetization augmentation part 24.4783643 magnetization free energy = -0.506012224309E+03 energy without entropy= -0.506012224309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.9445352E-04 (-0.2283121E-03) number of electron 320.0000003 magnetization augmentation part 24.4741997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0349 1.0349 free energy = -0.506012318762E+03 energy without entropy= -0.506012318762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2306145E-04 (-0.5546141E-05) number of electron 320.0000003 magnetization augmentation part 24.4736722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 1.0435 1.8023 free energy = -0.506012295701E+03 energy without entropy= -0.506012295701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.6767405E-05 (-0.2040203E-05) number of electron 320.0000003 magnetization augmentation part 24.4736722 magnetization free energy = -0.506012288933E+03 energy without entropy= -0.506012288933E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3848 2 -39.3848 3 -39.7548 4 -39.7548 5 -95.8365 6 -95.8365 7 -95.8365 8 -95.8365 9 -75.4900 10 -75.4900 11 -75.4900 12 -75.4900 13 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0.002048 -0.030261 0.029515 10.91346 3.24029 15.86833 -0.002048 -0.030261 -0.029515 ----------------------------------------------------------------------------------- total drift: 0.000046 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0122889335 eV energy without entropy= -506.0122889335 energy(sigma->0) = -506.01228893 d Force = 0.6383123E-03[ 0.526E-03, 0.751E-03] d Energy = 0.6576052E-03-0.193E-04 d Force =-0.8041601E+00[-0.805E+00,-0.803E+00] d Ewald =-0.1667977E+01 0.864E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000658 1 .order -0.000638 -0.000757 -0.000519 (g-gl).g = 0.432E-02 g.g = 0.433E-02 gl.gl = 0.251E-02 g(Force) = 0.427E-02 g(Stress)= 0.579E-04 ortho = 0.595E-04 gamma = 1.72000 trial = 0.17089 opt step = 0.54350 (harmonic = 0.54350) maximal distance =0.00579092 next E = -506.012835 (d E = -0.00120) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3206946E-03 (-0.5367359E-01) number of electron 320.0000002 magnetization augmentation part 24.4815823 magnetization free energy = -0.506012616395E+03 energy without entropy= -0.506012616395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.4081665E-03 (-0.1065267E-02) number of electron 320.0000002 magnetization augmentation part 24.4723892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0195 1.0195 free energy = -0.506013024562E+03 energy without entropy= -0.506013024562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1121025E-03 (-0.2770385E-04) number of electron 320.0000002 magnetization augmentation part 24.4711428 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 1.0598 1.7456 free energy = -0.506012912459E+03 energy without entropy= -0.506012912459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3210638E-04 (-0.1041574E-04) number of electron 320.0000002 magnetization augmentation part 24.4723396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3775 2.2392 0.9466 0.9466 free energy = -0.506012880353E+03 energy without entropy= -0.506012880353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.6697592E-06 (-0.1726245E-05) number of electron 320.0000002 magnetization augmentation part 24.4723396 magnetization free energy = -0.506012879683E+03 energy without entropy= -0.506012879683E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3820 2 -39.3820 3 -39.7558 4 -39.7558 5 -95.8381 6 -95.8381 7 -95.8381 8 -95.8381 9 -75.4874 10 -75.4874 11 -75.4874 12 -75.4874 13 -75.4413 14 -75.4413 15 -75.4413 16 -75.4413 17 -75.4487 18 -75.4487 19 -75.4487 20 -75.4487 21 -75.4816 22 -75.4816 23 -75.4816 24 -75.4816 25 -75.5514 26 -75.5514 27 -75.5514 28 -75.5514 29 -75.3681 30 -75.3681 31 -75.3681 32 -75.3681 33 -75.6764 34 -75.6764 35 -75.6764 36 -75.6764 37 -76.0219 38 -76.0219 39 -76.0219 40 -76.0219 41 -75.6990 42 -75.6990 43 -75.6990 44 -75.6990 45 -75.7789 46 -75.7789 47 -75.7789 48 -75.7789 49 -39.0997 50 -39.0997 51 -39.0997 52 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-0.001089 -0.016427 0.014803 9.26542 2.07947 17.88044 -0.001089 0.016427 0.014803 4.89198 2.07947 18.60680 0.001089 0.016427 -0.014803 2.74780 2.38294 3.81288 0.003776 -0.013491 -0.001643 5.34869 2.38294 8.30635 -0.003776 -0.013491 0.001643 8.37915 1.23109 20.49035 -0.003776 0.013491 0.001643 5.77826 1.23109 15.99689 0.003776 0.013491 -0.001643 7.88154 0.37519 3.68938 0.002369 -0.002335 -0.003924 0.21495 0.37519 8.42985 -0.002369 -0.002335 0.003924 3.24541 3.23884 20.61386 -0.002369 0.002335 0.003924 10.91200 3.23884 15.87339 0.002369 0.002335 -0.003924 ----------------------------------------------------------------------------------- total drift: 0.000046 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0128796834 eV energy without entropy= -506.0128796834 energy(sigma->0) = -506.01287968 d Force = 0.6107508E-03[ 0.748E-04, 0.115E-02] d Energy = 0.5907499E-03 0.200E-04 d Force =-0.1758378E+01[-0.176E+01,-0.176E+01] d Ewald =-0.3640057E+01 0.188E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5605217E-03 (-0.1091056E-01) number of electron 320.0000001 magnetization augmentation part 24.4755516 magnetization free energy = -0.506013440875E+03 energy without entropy= -0.506013440875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1065003E-03 (-0.2096225E-03) number of electron 320.0000001 magnetization augmentation part 24.4721723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0820 1.0820 free energy = -0.506013547375E+03 energy without entropy= -0.506013547375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2015761E-04 (-0.3806081E-05) number of electron 320.0000001 magnetization augmentation part 24.4718153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4788 1.0197 1.9380 free energy = -0.506013527217E+03 energy without entropy= -0.506013527217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.5706759E-05 (-0.1783060E-05) number of electron 320.0000001 magnetization augmentation part 24.4718153 magnetization free energy = -0.506013521511E+03 energy without entropy= -0.506013521511E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3811 2 -39.3811 3 -39.7572 4 -39.7572 5 -95.8386 6 -95.8386 7 -95.8386 8 -95.8386 9 -75.4902 10 -75.4902 11 -75.4902 12 -75.4902 13 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0.281E-03 -.423E-03 0.997E+01 -.416E+02 0.371E+02 -.112E+02 0.483E+02 -.413E+02 0.122E+01 -.670E+01 0.413E+01 -.328E-06 0.281E-03 0.423E-03 0.746E+01 -.408E+02 0.367E+02 -.813E+01 0.472E+02 -.412E+02 0.663E+00 -.642E+01 0.456E+01 0.560E-04 0.685E-04 0.486E-03 -.746E+01 -.408E+02 -.367E+02 0.813E+01 0.472E+02 0.412E+02 -.663E+00 -.642E+01 -.456E+01 -.560E-04 0.685E-04 -.486E-03 -.746E+01 0.408E+02 -.367E+02 0.813E+01 -.472E+02 0.412E+02 -.663E+00 0.642E+01 -.456E+01 -.560E-04 -.685E-04 -.486E-03 0.746E+01 0.408E+02 0.367E+02 -.813E+01 -.472E+02 -.412E+02 0.663E+00 0.642E+01 0.456E+01 0.560E-04 -.685E-04 0.486E-03 ----------------------------------------------------------------------------------------------- 0.456E-04 0.323E-04 -.358E-05 -.302E-13 0.568E-13 0.277E-12 -.421E-13 0.444E-14 0.178E-14 0.548E-09 0.947E-09 0.414E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.03629 -0.00000 12.25113 0.000000 0.000000 0.000000 4.04803 3.17636 6.06050 0.000000 0.025710 -0.000000 7.07792 0.43743 18.24657 -0.000000 -0.025710 0.000000 8.31056 3.23080 2.90839 -0.018466 0.003658 0.016132 9.91785 3.23080 9.08250 0.018466 0.003658 -0.016132 2.81539 0.38299 21.39868 0.018466 -0.003658 -0.016132 1.20809 0.38299 15.22458 -0.018466 -0.003658 0.016132 2.24071 0.68495 3.28283 -0.030022 0.022816 -0.024172 5.85535 0.68495 8.83818 0.030022 0.022816 0.024172 8.88524 2.92883 21.02424 0.030022 -0.022816 0.024172 5.27059 2.92883 15.46890 -0.030022 -0.022816 -0.024172 9.32708 3.17921 3.98948 0.026255 -0.012273 -0.021626 8.90133 3.17921 8.00141 -0.026255 -0.012273 0.021626 1.79887 0.43458 20.31759 -0.026255 0.012273 0.021626 2.22462 0.43458 16.30567 0.026255 0.012273 -0.021626 8.96341 3.54687 1.59274 0.009640 -0.004854 0.024690 9.26500 3.54687 10.39815 -0.009640 -0.004854 -0.024690 2.16253 0.06692 22.71433 -0.009640 0.004854 -0.024690 1.86095 0.06692 13.90893 0.009640 0.004854 0.024690 7.62122 1.90851 2.77880 0.007857 -0.009173 0.008925 10.60720 1.90851 9.21209 -0.007857 -0.009173 -0.008925 3.50473 1.70528 21.52828 -0.007857 0.009173 -0.008925 0.51875 1.70528 15.09499 0.007857 0.009173 0.008925 10.81969 1.58076 1.01677 0.002550 0.004828 0.019347 7.40873 1.58076 10.97413 -0.002550 0.004828 -0.019347 0.30626 2.03303 23.29031 -0.002550 -0.004828 -0.019347 3.71722 2.03303 13.33295 0.002550 -0.004828 0.019347 5.16775 2.34348 1.57427 0.002925 -0.026595 0.005254 2.92831 2.34348 10.54674 -0.002925 -0.026595 -0.005254 5.95820 1.27031 22.73281 -0.002925 0.026595 -0.005254 8.19764 1.27031 13.76034 0.002925 0.026595 0.005254 8.13461 0.36701 0.40282 -0.001030 0.011518 -0.003986 -0.03854 0.36701 11.71818 0.001030 0.011518 0.003986 2.99134 3.24678 23.90425 0.001030 -0.011518 0.003986 11.16449 3.24678 12.58889 -0.001030 -0.011518 -0.003986 7.78969 1.05594 6.79000 -0.003601 -0.005331 -0.012111 10.43872 1.05594 5.20089 0.003601 -0.005331 0.012111 3.33626 2.55785 17.51708 0.003601 0.005331 0.012111 0.68723 2.55785 19.10618 -0.003601 0.005331 -0.012111 2.73494 1.75897 6.81467 -0.008331 -0.012635 0.004569 5.36112 1.75897 5.30634 0.008331 -0.012635 -0.004569 8.39101 1.85482 17.49241 0.008331 0.012635 -0.004569 5.76482 1.85482 19.00074 -0.008331 0.012635 0.004569 13.02997 3.20043 4.21252 -0.012559 0.016325 -0.023162 5.19844 3.20043 7.77837 0.012559 0.016325 0.023162 -1.90402 0.41336 20.09455 0.012559 -0.016325 0.023162 5.92751 0.41336 16.52871 -0.012559 -0.016325 -0.023162 11.37147 1.35696 1.80418 -0.009623 0.011531 0.001506 6.85695 1.35696 10.18671 0.009623 0.011531 -0.001506 -0.24552 2.25683 22.50290 0.009623 -0.011531 -0.001506 4.26900 2.25683 14.12037 -0.009623 -0.011531 0.001506 10.21258 2.32371 1.25963 0.003230 -0.008428 0.008642 8.01583 2.32371 10.73126 -0.003230 -0.008428 -0.008642 0.91337 1.29008 23.04744 -0.003230 0.008428 -0.008642 3.11012 1.29008 13.57582 0.003230 0.008428 0.008642 4.65546 1.49488 1.57016 0.011978 0.018465 0.001732 3.44060 1.49488 10.55085 -0.011978 0.018465 -0.001732 6.47048 2.11891 22.73692 -0.011978 -0.018465 -0.001732 7.68535 2.11891 13.75623 0.011978 -0.018465 0.001732 5.98131 2.17977 2.10732 -0.004335 -0.012393 -0.011557 2.11475 2.17977 10.01369 0.004335 -0.012393 0.011557 5.14464 1.43402 22.19976 0.004335 0.012393 0.011557 9.01120 1.43402 14.29338 -0.004335 0.012393 -0.011557 7.86824 0.94796 1.14916 0.009602 -0.016854 -0.012166 0.22782 0.94796 10.97185 -0.009602 -0.016854 0.012166 3.25771 2.66583 23.15792 -0.009602 0.016854 0.012166 10.89813 2.66583 13.33523 0.009602 0.016854 -0.012166 3.29518 0.24395 24.30458 -0.006567 -0.004688 -0.009612 0.72830 0.24395 12.31868 0.006567 -0.004688 0.009612 7.83077 3.36984 0.00249 0.006567 0.004688 0.009612 10.39765 3.36984 11.98840 -0.006567 0.004688 -0.009612 7.18680 0.70184 7.49020 -0.002451 -0.015037 0.007721 0.90926 0.70184 4.63081 0.002451 -0.015037 -0.007721 3.93915 2.91195 16.81687 0.002451 0.015037 -0.007721 10.21669 2.91195 19.67627 -0.002451 0.015037 0.007721 8.21379 1.85541 7.21444 0.009339 0.003823 0.009851 10.01463 1.85541 4.77645 -0.009339 0.003823 -0.009851 2.91216 1.75838 17.09263 -0.009339 -0.003823 -0.009851 1.11132 1.75838 19.53063 0.009339 -0.003823 0.009851 3.06731 0.96404 7.30254 -0.013966 -0.005742 -0.018520 5.02875 0.96404 4.81847 0.013966 -0.005742 0.018520 8.05864 2.64975 17.00454 0.013966 0.005742 0.018520 6.09720 2.64975 19.48860 -0.013966 0.005742 -0.018520 1.86125 1.53415 6.42188 0.003912 -0.016449 -0.011355 6.23481 1.53415 5.69913 -0.003912 -0.016449 0.011355 9.26470 2.07964 17.88519 -0.003912 0.016449 0.011355 4.89114 2.07964 18.60795 0.003912 0.016449 -0.011355 2.74791 2.38279 3.81333 0.004267 -0.005907 0.001026 5.34815 2.38279 8.30768 -0.004267 -0.005907 -0.001026 8.37804 1.23100 20.49375 -0.004267 0.005907 -0.001026 5.77779 1.23100 15.99939 0.004267 0.005907 0.001026 7.88170 0.37566 3.68942 0.002424 -0.004387 -0.003658 0.21436 0.37566 8.43159 -0.002424 -0.004387 0.003658 3.24425 3.23813 20.61766 -0.002424 0.004387 0.003658 10.91159 3.23813 15.87549 0.002424 0.004387 -0.003658 ----------------------------------------------------------------------------------- total drift: 0.000046 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0135215107 eV energy without entropy= -506.0135215107 energy(sigma->0) = -506.01352151 d Force = 0.6578948E-03[ 0.605E-03, 0.711E-03] d Energy = 0.6418273E-03 0.161E-04 d Force =-0.8908737E+00[-0.891E+00,-0.891E+00] d Ewald =-0.1578491E+01 0.688E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000642 1 .order -0.000629 -0.000685 -0.000573 (g-gl).g = 0.300E-02 g.g = 0.281E-02 gl.gl = 0.433E-02 g(Force) = 0.276E-02 g(Stress)= 0.472E-04 ortho =-0.227E-04 gamma = 0.69428 trial = 0.24541 opt step = 0.98164 (harmonic = 1.50452) maximal distance =0.00796262 next E = -506.014979 (d E = -0.00210) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5819517E-03 (-0.9801136E-01) number of electron 320.0000000 magnetization augmentation part 24.4829446 magnetization free energy = -0.506014109169E+03 energy without entropy= -0.506014109169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.9200854E-03 (-0.1859029E-02) number of electron 320.0000000 magnetization augmentation part 24.4728285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0795 1.0795 free energy = -0.506015029255E+03 energy without entropy= -0.506015029255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1870032E-03 (-0.3524078E-04) number of electron 320.0000000 magnetization augmentation part 24.4715828 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 1.0229 1.9151 free energy = -0.506014842251E+03 energy without entropy= -0.506014842251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4705820E-04 (-0.1717586E-04) number of electron 320.0000000 magnetization augmentation part 24.4729935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 2.2933 0.9827 0.9827 free energy = -0.506014795193E+03 energy without entropy= -0.506014795193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.8435272E-06 (-0.3099094E-05) number of electron 320.0000000 magnetization augmentation part 24.4729935 magnetization free energy = -0.506014796037E+03 energy without entropy= -0.506014796037E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3787 2 -39.3787 3 -39.7623 4 -39.7623 5 -95.8390 6 -95.8390 7 -95.8390 8 -95.8390 9 -75.4987 10 -75.4986 11 -75.4987 12 -75.4987 13 -75.4429 14 -75.4429 15 -75.4429 16 -75.4429 17 -75.4433 18 -75.4433 19 -75.4433 20 -75.4433 21 -75.4787 22 -75.4787 23 -75.4787 24 -75.4787 25 -75.5524 26 -75.5524 27 -75.5524 28 -75.5524 29 -75.3695 30 -75.3695 31 -75.3695 32 -75.3695 33 -75.6751 34 -75.6751 35 -75.6751 36 -75.6751 37 -76.0335 38 -76.0335 39 -76.0335 40 -76.0335 41 -75.7110 42 -75.7110 43 -75.7110 44 -75.7110 45 -75.7777 46 -75.7777 47 -75.7777 48 -75.7777 49 -39.0992 50 -39.0991 51 -39.0992 52 -39.0991 53 -39.0399 54 -39.0399 55 -39.0399 56 -39.0399 57 -38.7994 58 -38.7994 59 -38.7994 60 -38.7994 61 -38.9680 62 -38.9679 63 -38.9680 64 -38.9679 65 -39.2974 66 -39.2974 67 -39.2974 68 -39.2974 69 -39.2548 70 -39.2548 71 -39.2548 72 -39.2548 73 -39.4693 74 -39.4693 75 -39.4693 76 -39.4693 77 -39.1814 78 -39.1814 79 -39.1814 80 -39.1814 81 -39.0791 82 -39.0791 83 -39.0791 84 -39.0791 85 -39.2911 86 -39.2912 87 -39.2911 88 -39.2912 89 -39.3005 90 -39.3005 91 -39.3005 92 -39.3005 93 -39.2149 94 -39.2149 95 -39.2149 96 -39.2149 E-fermi : -1.4511 XC(G=0): -8.1342 alpha+bet : -6.5018 Fermi energy: -1.4510640971 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1768 2.00000 2 -24.1759 2.00000 3 -24.1751 2.00000 4 -24.1742 2.00000 5 -20.8424 2.00000 6 -20.8392 2.00000 7 -20.6584 2.00000 8 -20.6480 2.00000 9 -20.5235 2.00000 10 -20.5196 2.00000 11 -20.4148 2.00000 12 -20.4072 2.00000 13 -20.4027 2.00000 14 -20.3919 2.00000 15 -20.3444 2.00000 16 -20.3052 2.00000 17 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-8.0366 2.00000 69 -7.3561 2.00000 70 -7.3351 2.00000 71 -7.3190 2.00000 72 -7.3096 2.00000 73 -7.1562 2.00000 74 -7.0961 2.00000 75 -6.9980 2.00000 76 -6.9253 2.00000 77 -6.7892 2.00000 78 -6.7788 2.00000 79 -6.6756 2.00000 80 -6.6702 2.00000 81 -6.2579 2.00000 82 -6.2442 2.00000 83 -6.1809 2.00000 84 -6.1777 2.00000 85 -5.7064 2.00000 86 -5.6911 2.00000 87 -5.5432 2.00000 88 -5.5238 2.00000 89 -5.3306 2.00000 90 -5.3275 2.00000 91 -5.1649 2.00000 92 -5.1247 2.00000 93 -5.0670 2.00000 94 -5.0513 2.00000 95 -4.9926 2.00000 96 -4.9336 2.00000 97 -4.9292 2.00000 98 -4.9247 2.00000 99 -4.9171 2.00000 100 -4.8306 2.00000 101 -4.7578 2.00000 102 -4.7541 2.00000 103 -4.5905 2.00000 104 -4.5818 2.00000 105 -3.9791 2.00000 106 -3.9724 2.00000 107 -3.9458 2.00000 108 -3.9351 2.00000 109 -3.9216 2.00000 110 -3.9110 2.00000 111 -3.8833 2.00000 112 -3.8647 2.00000 113 -3.7933 2.00000 114 -3.7786 2.00000 115 -3.7100 2.00000 116 -3.6605 2.00000 117 -3.5961 2.00000 118 -3.5833 2.00000 119 -3.5812 2.00000 120 -3.5809 2.00000 121 -3.5473 2.00000 122 -3.5352 2.00000 123 -3.5342 2.00000 124 -3.5268 2.00000 125 -3.3734 2.00000 126 -3.3655 2.00000 127 -3.3361 2.00000 128 -3.3329 2.00000 129 -3.0360 2.00000 130 -3.0350 2.00000 131 -2.7244 2.00000 132 -2.7206 2.00000 133 -2.6643 2.00000 134 -2.6499 2.00000 135 -2.6215 2.00000 136 -2.6090 2.00000 137 -2.5259 2.00000 138 -2.4905 2.00000 139 -2.4712 2.00000 140 -2.4648 2.00000 141 -2.4415 2.00000 142 -2.3794 2.00000 143 -2.3067 2.00000 144 -2.2824 2.00000 145 -2.1302 2.00000 146 -2.1209 2.00000 147 -2.0207 2.00000 148 -2.0019 2.00000 149 -1.8874 2.00000 150 -1.8861 2.00000 151 -1.8796 2.00000 152 -1.8741 2.00000 153 -1.8567 2.00000 154 -1.8552 2.00000 155 -1.8513 2.00000 156 -1.8510 2.00000 157 -1.8088 2.00000 158 -1.7716 2.00000 159 -1.7321 2.00000 160 -1.7050 2.00000 161 3.5054 0.00000 162 3.9051 0.00000 163 3.9777 0.00000 164 4.7975 0.00000 165 5.2621 0.00000 166 5.9943 0.00000 167 6.4045 0.00000 168 6.5723 0.00000 169 6.6139 0.00000 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Force = 0.1356426E-02[ 0.899E-03, 0.181E-02] d Energy = 0.1274526E-02 0.819E-04 d Force =-0.2675315E+01[-0.268E+01,-0.267E+01] d Ewald =-0.4736512E+01 0.206E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3196655E-02 (-0.3919468E+00) number of electron 320.0000001 magnetization augmentation part 24.4940089 magnetization free energy = -0.506011598538E+03 energy without entropy= -0.506011598538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3710787E-02 (-0.7411192E-02) number of electron 320.0000001 magnetization augmentation part 24.4741493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0829 1.0829 free energy = -0.506015309325E+03 energy without entropy= -0.506015309325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.7556452E-03 (-0.1421847E-03) number of electron 320.0000001 magnetization augmentation part 24.4713983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 1.0235 1.9119 free energy = -0.506014553680E+03 energy without entropy= -0.506014553680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1839342E-03 (-0.6795238E-04) number of electron 320.0000001 magnetization augmentation part 24.4741829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 2.2949 0.9864 0.9864 free energy = -0.506014369746E+03 energy without entropy= -0.506014369746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.6595998E-05 (-0.1246121E-04) number of electron 320.0000001 magnetization augmentation part 24.4735644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2722 2.3142 0.9645 0.9645 0.8458 free energy = -0.506014376342E+03 energy without entropy= -0.506014376342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2903733E-05 (-0.6388670E-06) number of electron 320.0000001 magnetization augmentation part 24.4735644 magnetization free energy = -0.506014373438E+03 energy without entropy= -0.506014373438E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3736 2 -39.3736 3 -39.7728 4 -39.7728 5 -95.8405 6 -95.8405 7 -95.8405 8 -95.8405 9 -75.5153 10 -75.5153 11 -75.5153 12 -75.5153 13 -75.4454 14 -75.4454 15 -75.4454 16 -75.4454 17 -75.4358 18 -75.4358 19 -75.4358 20 -75.4358 21 -75.4744 22 -75.4744 23 -75.4744 24 -75.4744 25 -75.5536 26 -75.5536 27 -75.5536 28 -75.5536 29 -75.3712 30 -75.3712 31 -75.3712 32 -75.3712 33 -75.6729 34 -75.6729 35 -75.6729 36 -75.6729 37 -76.0513 38 -76.0513 39 -76.0513 40 -76.0513 41 -75.7286 42 -75.7286 43 -75.7286 44 -75.7286 45 -75.7760 46 -75.7760 47 -75.7760 48 -75.7760 49 -39.0981 50 -39.0980 51 -39.0981 52 -39.0980 53 -39.0449 54 -39.0449 55 -39.0449 56 -39.0449 57 -38.8062 58 -38.8062 59 -38.8062 60 -38.8062 61 -38.9685 62 -38.9685 63 -38.9685 64 -38.9685 65 -39.3041 66 -39.3041 67 -39.3041 68 -39.3041 69 -39.2286 70 -39.2287 71 -39.2286 72 -39.2287 73 -39.4822 74 -39.4822 75 -39.4822 76 -39.4822 77 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 -2.04282 0.00000 12.27229 -0.000000 0.000000 -0.000000 4.04614 3.17185 6.06850 0.000000 0.038892 -0.000000 7.07086 0.43976 18.27314 -0.000000 -0.038892 0.000000 8.30886 3.22863 2.91071 0.054897 -0.098070 -0.075830 9.91852 3.22863 9.09099 -0.054897 -0.098070 0.075830 2.80814 0.38298 21.43092 -0.054897 0.098070 0.075830 1.19849 0.38298 15.25065 0.054897 0.098070 -0.075830 2.23823 0.68351 3.28506 -0.074088 0.067000 0.018988 5.85404 0.68351 8.85194 0.074088 0.067000 -0.018988 8.87877 2.92810 21.05658 0.074088 -0.067000 -0.018988 5.26296 2.92810 15.48970 -0.074088 -0.067000 0.018988 9.32725 3.17549 3.98892 0.030294 0.010136 0.028362 8.90013 3.17549 8.01279 -0.030294 0.010136 -0.028362 1.78975 0.43612 20.35272 -0.030294 -0.010136 -0.028362 2.21688 0.43612 16.32885 0.030294 -0.010136 0.028362 8.96302 3.54279 1.59475 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0.028614 0.003934 -0.009891 0.90319 0.69296 4.63553 -0.028614 0.003934 0.009891 3.92792 2.91865 16.84018 -0.028614 -0.003934 0.009891 10.21381 2.91865 19.70610 0.028614 -0.003934 -0.009891 8.21113 1.85109 7.22499 0.046097 0.047972 0.044737 10.01625 1.85109 4.77672 -0.046097 0.047972 -0.044737 2.90587 1.76052 17.11665 -0.046097 -0.047972 -0.044737 1.10076 1.76052 19.56492 0.046097 -0.047972 0.044737 3.06016 0.96052 7.30321 -0.012811 -0.022784 -0.001410 5.03212 0.96052 4.83378 0.012811 -0.022784 0.001410 8.05684 2.65109 17.03842 0.012811 0.022784 0.001410 6.08489 2.65109 19.50786 -0.012811 0.022784 -0.001410 1.85882 1.53040 6.41360 0.031190 -0.016364 0.020272 6.23345 1.53040 5.72339 -0.031190 -0.016364 -0.020272 9.25818 2.08121 17.92804 -0.031190 0.016364 -0.020272 4.88355 2.08121 18.61824 0.031190 0.016364 0.020272 2.74892 2.38146 3.81730 0.009112 0.061945 0.024134 5.34336 2.38146 8.31970 -0.009112 0.061945 -0.024134 8.36809 1.23015 20.52434 -0.009112 -0.061945 -0.024134 5.77364 1.23015 16.02194 0.009112 -0.061945 0.024134 7.88319 0.37993 3.68977 0.003213 -0.021504 -0.001772 0.20909 0.37993 8.44722 -0.003213 -0.021504 0.001772 3.23382 3.23168 20.65186 -0.003213 0.021504 0.001772 10.90791 3.23168 15.89441 0.003213 0.021504 -0.001772 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0143734383 eV energy without entropy= -506.0143734383 energy(sigma->0) = -506.01437344 d Force =-0.8024222E-04[-0.196E-02, 0.180E-02] d Energy =-0.4225984E-03 0.342E-03 d Force =-0.5360611E+01[-0.536E+01,-0.536E+01] d Ewald =-0.9476630E+01 0.412E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.3211631E-03 (-0.1498110E+00) number of electron 320.0000000 magnetization augmentation part 24.4602376 magnetization free energy = -0.506014055179E+03 energy without entropy= -0.506014055179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1389232E-02 (-0.2870786E-02) number of electron 320.0000000 magnetization augmentation part 24.4730572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0680 1.0680 free energy = -0.506015444410E+03 energy without entropy= -0.506015444410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2887083E-03 (-0.5207624E-04) number of electron 320.0000000 magnetization augmentation part 24.4742293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4804 1.0219 1.9389 free energy = -0.506015155702E+03 energy without entropy= -0.506015155702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.6770905E-04 (-0.2792925E-04) number of electron 320.0000000 magnetization augmentation part 24.4724061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.2862 0.9774 0.9774 free energy = -0.506015087993E+03 energy without entropy= -0.506015087993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.6151509E-05 (-0.4707059E-05) number of electron 320.0000000 magnetization augmentation part 24.4724061 magnetization free energy = -0.506015094145E+03 energy without entropy= -0.506015094145E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3733 2 -39.3733 3 -39.7680 4 -39.7680 5 -95.8411 6 -95.8411 7 -95.8411 8 -95.8411 9 -75.5053 10 -75.5053 11 -75.5053 12 -75.5053 13 -75.4450 14 -75.4450 15 -75.4450 16 -75.4450 17 -75.4407 18 -75.4407 19 -75.4407 20 -75.4407 21 -75.4773 22 -75.4773 23 -75.4773 24 -75.4773 25 -75.5511 26 -75.5511 27 -75.5511 28 -75.5511 29 -75.3685 30 -75.3685 31 -75.3685 32 -75.3685 33 -75.6721 34 -75.6721 35 -75.6721 36 -75.6721 37 -76.0419 38 -76.0419 39 -76.0419 40 -76.0419 41 -75.7190 42 -75.7190 43 -75.7190 44 -75.7190 45 -75.7779 46 -75.7779 47 -75.7779 48 -75.7779 49 -39.0967 50 -39.0967 51 -39.0967 52 -39.0967 53 -39.0398 54 -39.0398 55 -39.0398 56 -39.0398 57 -38.8001 58 -38.8001 59 -38.8001 60 -38.8001 61 -38.9662 62 -38.9662 63 -38.9662 64 -38.9662 65 -39.2970 66 -39.2970 67 -39.2970 68 -39.2970 69 -39.2426 70 -39.2426 71 -39.2426 72 -39.2426 73 -39.4767 74 -39.4767 75 -39.4767 76 -39.4767 77 -39.1941 78 -39.1941 79 -39.1941 80 -39.1941 81 -39.0895 82 -39.0895 83 -39.0895 84 -39.0895 85 -39.2981 86 -39.2982 87 -39.2981 88 -39.2982 89 -39.2981 90 -39.2981 91 -39.2981 92 -39.2981 93 -39.2121 94 -39.2121 95 -39.2121 96 -39.2121 E-fermi : -1.4539 XC(G=0): -8.1323 alpha+bet : -6.4996 Fermi energy: -1.4538759765 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1795 2.00000 2 -24.1786 2.00000 3 -24.1778 2.00000 4 -24.1769 2.00000 5 -20.8499 2.00000 6 -20.8469 2.00000 7 -20.6662 2.00000 8 -20.6570 2.00000 9 -20.5204 2.00000 10 -20.5181 2.00000 11 -20.4130 2.00000 12 -20.4066 2.00000 13 -20.4009 2.00000 14 -20.3922 2.00000 15 -20.3485 2.00000 16 -20.3112 2.00000 17 -20.3036 2.00000 18 -20.2960 2.00000 19 -20.2883 2.00000 20 -20.2855 2.00000 21 -20.2215 2.00000 22 -20.2211 2.00000 23 -20.2171 2.00000 24 -20.2164 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----------------------------------------------------------------------------------------------- 0.455E-04 0.323E-04 -.364E-05 0.336E-12 -.334E-12 0.107E-12 -.289E-14 0.266E-14 0.888E-14 -.131E-08 -.184E-08 -.680E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.04013 0.00000 12.26356 0.000000 0.000000 0.000000 4.04692 3.17371 6.06520 0.000000 0.033621 -0.000000 7.07377 0.43880 18.26218 -0.000000 -0.033621 0.000000 8.30956 3.22953 2.90976 0.024053 -0.056651 -0.041626 9.91824 3.22953 9.08749 -0.024053 -0.056651 0.041626 2.81113 0.38298 21.41762 -0.024053 0.056651 0.041626 1.20245 0.38298 15.23989 0.024053 0.056651 -0.041626 2.23925 0.68410 3.28414 -0.055329 0.047977 0.002217 5.85458 0.68410 8.84626 0.055329 0.047977 -0.002217 8.88144 2.92840 21.04324 0.055329 -0.047977 -0.002217 5.26611 2.92840 15.48112 -0.055329 -0.047977 0.002217 9.32718 3.17702 3.98915 0.029139 0.000917 0.009118 8.90062 3.17702 8.00809 -0.029139 0.000917 -0.009118 1.79351 0.43549 20.33823 -0.029139 -0.000917 -0.009118 2.22007 0.43549 16.31928 0.029139 -0.000917 0.009118 8.96318 3.54448 1.59392 -0.000987 0.004501 0.023014 9.26462 3.54448 10.40332 0.000987 0.004501 -0.023014 2.15751 0.06803 22.73346 0.000987 -0.004501 -0.023014 1.85607 0.06803 13.92406 -0.000987 -0.004501 0.023014 7.62150 1.90613 2.77922 0.000410 0.008122 0.017354 10.60630 1.90613 9.21802 -0.000410 0.008122 -0.017354 3.49919 1.70638 21.54816 -0.000410 -0.008122 -0.017354 0.51439 1.70638 15.10936 0.000410 -0.008122 0.017354 10.81890 1.57895 1.01567 0.026797 -0.005291 0.040232 7.40890 1.57895 10.98157 -0.026797 -0.005291 -0.040232 0.30179 2.03355 23.31171 -0.026797 0.005291 -0.040232 3.71179 2.03355 13.34581 0.026797 0.005291 0.040232 5.16974 2.34121 1.57130 0.010597 -0.013757 0.009107 2.92410 2.34121 10.55910 -0.010597 -0.013757 -0.009107 5.95095 1.27130 22.75608 -0.010597 0.013757 -0.009107 8.19659 1.27130 13.76828 0.010597 0.013757 0.009107 8.13604 0.36536 0.39885 -0.048292 -0.010094 -0.061166 -0.04220 0.36536 11.73155 0.048292 -0.010094 0.061166 2.98466 3.24715 23.92853 0.048292 0.010094 0.061166 11.16289 3.24715 12.59583 -0.048292 0.010094 -0.061166 7.79138 1.05248 6.79718 -0.052673 -0.038647 -0.019898 10.43643 1.05248 5.20006 0.052673 -0.038647 0.019898 3.32932 2.56003 17.53020 0.052673 0.038647 0.019898 0.68427 2.56003 19.12732 -0.052673 0.038647 -0.019898 2.73152 1.75699 6.81549 -0.026942 -0.007269 -0.016548 5.36232 1.75699 5.31491 0.026942 -0.007269 0.016548 8.38918 1.85552 17.51188 0.026942 0.007269 0.016548 5.75837 1.85552 19.01247 -0.026942 0.007269 -0.016548 13.03346 3.20105 4.21081 -0.015629 -0.021147 -0.028253 5.19434 3.20105 7.78643 0.015629 -0.021147 0.028253 -1.91277 0.41145 20.11657 0.015629 0.021147 0.028253 5.92635 0.41145 16.54095 -0.015629 0.021147 -0.028253 11.36982 1.35599 1.80442 -0.017026 0.010344 -0.020361 6.85799 1.35599 10.19282 0.017026 0.010344 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0.046561 0.008358 0.040701 0.72437 0.24353 12.33552 -0.046561 0.008358 -0.040701 7.83148 3.36898 0.00538 -0.046561 -0.008358 -0.040701 10.39632 3.36898 11.99186 0.046561 -0.008358 0.040701 7.18814 0.69662 7.49682 0.015659 -0.004077 -0.001957 0.90569 0.69662 4.63358 -0.015659 -0.004077 0.001957 3.93255 2.91589 16.83056 -0.015659 0.004077 0.001957 10.21500 2.91589 19.69380 0.015659 0.004077 -0.001957 8.21222 1.85287 7.22064 0.031280 0.030135 0.031013 10.01558 1.85287 4.77661 -0.031280 0.030135 -0.031013 2.90847 1.75964 17.10674 -0.031280 -0.030135 -0.031013 1.10512 1.75964 19.55077 0.031280 -0.030135 0.031013 3.06311 0.96197 7.30293 -0.013074 -0.016660 -0.007702 5.03073 0.96197 4.82747 0.013074 -0.016660 0.007702 8.05758 2.65054 17.02445 0.013074 0.016660 0.007702 6.08997 2.65054 19.49991 -0.013074 0.016660 -0.007702 1.85982 1.53194 6.41702 0.019676 -0.016639 0.006762 6.23401 1.53194 5.71338 -0.019676 -0.016639 -0.006762 9.26087 2.08057 17.91036 -0.019676 0.016639 -0.006762 4.88668 2.08057 18.61399 0.019676 0.016639 0.006762 2.74850 2.38201 3.81566 0.007029 0.033536 0.013996 5.34534 2.38201 8.31474 -0.007029 0.033536 -0.013996 8.37219 1.23050 20.51172 -0.007029 -0.033536 -0.013996 5.77535 1.23050 16.01264 0.007029 -0.033536 0.013996 7.88257 0.37817 3.68963 0.002862 -0.014292 -0.002928 0.21126 0.37817 8.44077 -0.002862 -0.014292 0.002928 3.23812 3.23434 20.63775 -0.002862 0.014292 0.002928 10.90943 3.23434 15.88661 0.002862 0.014292 -0.002928 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0150941446 eV energy without entropy= -506.0150941446 energy(sigma->0) = -506.01509414 d Force = 0.4748538E-03[-0.262E-03, 0.121E-02] d Energy = 0.7207063E-03-0.246E-03 d Force = 0.3309775E+01[ 0.331E+01, 0.331E+01] d Ewald = 0.5860622E+01-0.255E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4163421E-03 (-0.6167803E-02) number of electron 320.0000000 magnetization augmentation part 24.4755880 magnetization free energy = -0.506015504335E+03 energy without entropy= -0.506015504335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.7150062E-04 (-0.1182568E-03) number of electron 320.0000000 magnetization augmentation part 24.4736064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1219 1.1219 free energy = -0.506015575836E+03 energy without entropy= -0.506015575836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.1313655E-04 (-0.2067595E-05) number of electron 320.0000000 magnetization augmentation part 24.4733224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 1.0289 2.0191 free energy = -0.506015562699E+03 energy without entropy= -0.506015562699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3120647E-05 (-0.1283633E-05) number of electron 320.0000000 magnetization augmentation part 24.4733224 magnetization free energy = -0.506015559579E+03 energy without entropy= -0.506015559579E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3751 2 -39.3751 3 -39.7686 4 -39.7686 5 -95.8403 6 -95.8403 7 -95.8403 8 -95.8403 9 -75.5038 10 -75.5038 11 -75.5038 12 -75.5038 13 -75.4447 14 -75.4447 15 -75.4447 16 -75.4447 17 -75.4409 18 -75.4409 19 -75.4409 20 -75.4409 21 -75.4781 22 -75.4781 23 -75.4781 24 -75.4781 25 -75.5522 26 -75.5522 27 -75.5522 28 -75.5522 29 -75.3702 30 -75.3702 31 -75.3702 32 -75.3702 33 -75.6739 34 -75.6739 35 -75.6739 36 -75.6739 37 -76.0423 38 -76.0423 39 -76.0423 40 -76.0423 41 -75.7201 42 -75.7201 43 -75.7201 44 -75.7201 45 -75.7775 46 -75.7775 47 -75.7775 48 -75.7775 49 -39.0995 50 -39.0995 51 -39.0995 52 -39.0995 53 -39.0409 54 -39.0409 55 -39.0409 56 -39.0409 57 -38.8027 58 -38.8028 59 -38.8027 60 -38.8028 61 -38.9688 62 -38.9688 63 -38.9688 64 -38.9688 65 -39.2993 66 -39.2993 67 -39.2993 68 -39.2993 69 -39.2462 70 -39.2462 71 -39.2462 72 -39.2462 73 -39.4771 74 -39.4771 75 -39.4771 76 -39.4771 77 -39.1922 78 -39.1922 79 -39.1922 80 -39.1922 81 -39.0907 82 -39.0907 83 -39.0907 84 -39.0907 85 -39.2983 86 -39.2983 87 -39.2983 88 -39.2983 89 -39.2994 90 -39.2994 91 -39.2994 92 -39.2994 93 -39.2113 94 -39.2113 95 -39.2113 96 -39.2113 E-fermi : -1.4541 XC(G=0): -8.1319 alpha+bet : -6.4991 Fermi energy: -1.4541027325 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2.00000 151 -1.8807 2.00000 152 -1.8747 2.00000 153 -1.8577 2.00000 154 -1.8568 2.00000 155 -1.8523 2.00000 156 -1.8517 2.00000 157 -1.8099 2.00000 158 -1.7729 2.00000 159 -1.7323 2.00000 160 -1.7054 2.00000 161 3.5025 0.00000 162 3.8996 0.00000 163 3.9768 0.00000 164 4.7947 0.00000 165 5.2562 0.00000 166 5.9898 0.00000 167 6.4005 0.00000 168 6.5704 0.00000 169 6.6118 0.00000 170 6.7725 0.00000 171 6.8062 0.00000 172 6.9180 0.00000 173 6.9210 0.00000 174 6.9838 0.00000 175 7.0615 0.00000 176 7.0734 0.00000 177 7.1592 0.00000 178 7.2215 0.00000 179 7.3226 0.00000 180 7.4880 0.00000 181 7.5529 0.00000 182 7.5929 0.00000 183 7.6649 0.00000 184 7.6918 0.00000 185 7.7957 0.00000 186 7.8377 0.00000 187 7.8546 0.00000 188 7.9876 0.00000 189 8.1041 0.00000 190 8.1621 0.00000 191 8.2421 0.00000 192 8.2575 0.00000 193 8.3602 0.00000 194 8.3879 0.00000 195 8.5447 0.00000 196 8.5715 0.00000 197 8.6449 0.00000 198 8.7199 0.00000 199 8.7283 0.00000 200 8.8002 0.00000 201 8.8429 0.00000 202 8.9027 0.00000 203 8.9595 0.00000 204 9.0513 0.00000 205 9.0812 0.00000 206 9.1323 0.00000 207 9.1375 0.00000 208 9.1994 0.00000 209 9.3448 0.00000 210 9.3573 0.00000 211 9.3595 0.00000 212 9.3957 0.00000 213 9.6019 0.00000 214 9.7612 0.00000 215 9.7734 0.00000 216 9.8278 0.00000 217 9.9037 0.00000 218 9.9503 0.00000 219 9.9925 0.00000 220 10.1230 0.00000 221 10.1294 0.00000 222 10.1858 0.00000 223 10.2409 0.00000 224 10.2529 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.1744 2.00000 2 -24.1736 2.00000 3 -24.1730 2.00000 4 -24.1720 2.00000 5 -20.8213 2.00000 6 -20.8205 2.00000 7 -20.6945 2.00000 8 -20.6904 2.00000 9 -20.5206 2.00000 10 -20.5148 2.00000 11 -20.4905 2.00000 12 -20.4581 2.00000 13 -20.4490 2.00000 14 -20.4031 2.00000 15 -20.3602 2.00000 16 -20.3520 2.00000 17 -20.3212 2.00000 18 -20.3120 2.00000 19 -20.3045 2.00000 20 -20.2907 2.00000 21 -20.2729 2.00000 22 -20.2386 2.00000 23 -20.2140 2.00000 24 -20.2007 2.00000 25 -20.1738 2.00000 26 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-0.002683 0.015379 0.003223 10.90904 3.23388 15.88782 0.002683 0.015379 -0.003223 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0155595786 eV energy without entropy= -506.0155595786 energy(sigma->0) = -506.01555958 d Force = 0.4927621E-03[ 0.448E-03, 0.538E-03] d Energy = 0.4654340E-03 0.273E-04 d Force =-0.5738022E+00[-0.574E+00,-0.574E+00] d Ewald =-0.1002937E+01 0.429E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000465 1 .order -0.000458 -0.000498 -0.000417 (g-gl).g = 0.783E-02 g.g = 0.802E-02 gl.gl = 0.281E-02 g(Force) = 0.790E-02 g(Stress)= 0.118E-03 ortho = 0.173E-04 gamma = 2.79038 trial = 0.06177 opt step = 0.24706 (harmonic = 0.37960) maximal distance =0.00551154 next E = -506.016626 (d E = -0.00153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4368364E-03 (-0.5563118E-01) number of electron 320.0000001 magnetization augmentation part 24.4814233 magnetization free energy = -0.506015999536E+03 energy without entropy= -0.506015999536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.6812218E-03 (-0.1088508E-02) number of electron 320.0000001 magnetization augmentation part 24.4753751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 1.1358 free energy = -0.506016680757E+03 energy without entropy= -0.506016680757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1008978E-03 (-0.1935743E-04) number of electron 320.0000001 magnetization augmentation part 24.4744207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4952 1.0366 1.9538 free energy = -0.506016579860E+03 energy without entropy= -0.506016579860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2021726E-04 (-0.9755596E-05) number of electron 320.0000001 magnetization augmentation part 24.4752575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 2.2572 1.0357 1.0357 free energy = -0.506016559642E+03 energy without entropy= -0.506016559642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.6808259E-06 (-0.1345917E-05) number of electron 320.0000001 magnetization augmentation part 24.4752575 magnetization free energy = -0.506016560323E+03 energy without entropy= -0.506016560323E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3774 2 -39.3774 3 -39.7701 4 -39.7701 5 -95.8410 6 -95.8410 7 -95.8410 8 -95.8410 9 -75.5001 10 -75.5001 11 -75.5001 12 -75.5001 13 -75.4445 14 -75.4445 15 -75.4445 16 -75.4445 17 -75.4428 18 -75.4428 19 -75.4428 20 -75.4428 21 -75.4821 22 -75.4821 23 -75.4821 24 -75.4821 25 -75.5542 26 -75.5542 27 -75.5542 28 -75.5542 29 -75.3741 30 -75.3741 31 -75.3741 32 -75.3741 33 -75.6784 34 -75.6784 35 -75.6784 36 -75.6784 37 -76.0435 38 -76.0435 39 -76.0435 40 -76.0435 41 -75.7229 42 -75.7229 43 -75.7229 44 -75.7229 45 -75.7756 46 -75.7756 47 -75.7756 48 -75.7756 49 -39.1063 50 -39.1063 51 -39.1063 52 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-.836E+01 -.469E+02 -.409E+02 0.681E+00 0.641E+01 0.454E+01 0.828E-04 0.356E-05 -.226E-03 ----------------------------------------------------------------------------------------------- 0.455E-04 0.323E-04 -.364E-05 0.119E-12 -.306E-12 -.107E-12 -.888E-15 0.151E-13 0.977E-14 0.750E-10 0.802E-09 0.210E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 -2.04235 0.00000 12.26956 0.000000 0.000000 -0.000000 4.04616 3.17270 6.06731 0.000000 0.032910 -0.000000 7.07115 0.43912 18.26939 -0.000000 -0.032910 0.000000 8.30914 3.22817 2.90969 0.010398 -0.017337 -0.015513 9.91785 3.22817 9.08999 -0.010398 -0.017337 0.015513 2.80817 0.38365 21.42701 -0.010398 0.017337 0.015513 1.19945 0.38365 15.24671 0.010398 0.017337 -0.015513 2.23773 0.68422 3.28465 -0.026621 0.015755 0.001744 5.85459 0.68422 8.84996 0.026621 0.015755 -0.001744 8.87958 2.92760 21.05205 0.026621 -0.015755 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0.013558 10.89496 2.66769 13.34486 -0.004313 0.014814 -0.013558 3.28612 0.24340 24.33041 0.017179 0.006002 0.023864 0.72150 0.24340 12.34332 -0.017179 0.006002 -0.023864 7.83118 3.36842 0.00629 -0.017179 -0.006002 -0.023864 10.39580 3.36842 11.99338 0.017179 -0.006002 0.023864 7.18880 0.69380 7.49979 0.008987 -0.007298 0.008081 0.90352 0.69380 4.63482 -0.008987 -0.007298 -0.008081 3.92851 2.91803 16.83691 -0.008987 0.007298 -0.008081 10.21379 2.91803 19.70188 0.008987 0.007298 0.008081 8.21152 1.85188 7.22378 0.021948 0.006778 0.020934 10.01547 1.85188 4.77590 -0.021948 0.006778 -0.020934 2.90579 1.75995 17.11292 -0.021948 -0.006778 -0.020934 1.10183 1.75995 19.56080 0.021948 -0.006778 0.020934 3.06055 0.96067 7.30262 -0.014181 -0.014401 -0.006508 5.03177 0.96067 4.83200 0.014181 -0.014401 0.006508 8.05676 2.65115 17.03408 0.014181 0.014401 0.006508 6.08553 2.65115 19.50470 -0.014181 0.014401 -0.006508 1.85916 1.53057 6.41414 0.004408 -0.021503 0.004650 6.23316 1.53057 5.72047 -0.004408 -0.021503 -0.004650 9.25815 2.08125 17.92256 -0.004408 0.021503 -0.004650 4.88415 2.08125 18.61623 0.004408 0.021503 0.004650 2.74879 2.38199 3.81682 0.001919 0.021930 0.000393 5.34353 2.38199 8.31780 -0.001919 0.021930 -0.000393 8.36852 1.22983 20.51988 -0.001919 -0.021930 -0.000393 5.77378 1.22983 16.01890 0.001919 -0.021930 0.000393 7.88288 0.37933 3.68937 0.002188 -0.018502 -0.004447 0.20944 0.37933 8.44524 -0.002188 -0.018502 0.004447 3.23442 3.23250 20.64733 -0.002188 0.018502 0.004447 10.90787 3.23250 15.89146 0.002188 0.018502 -0.004447 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0165603232 eV energy without entropy= -506.0165603232 energy(sigma->0) = -506.01656032 d Force = 0.1022958E-02[ 0.702E-03, 0.134E-02] d Energy = 0.1000745E-02 0.222E-04 d Force =-0.1724453E+01[-0.173E+01,-0.172E+01] d Ewald =-0.3010955E+01 0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2057240E-02 (-0.2224143E+00) number of electron 320.0000005 magnetization augmentation part 24.4908373 magnetization free energy = -0.506014502402E+03 energy without entropy= -0.506014502402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2731805E-02 (-0.4338390E-02) number of electron 320.0000005 magnetization augmentation part 24.4789443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1368 1.1368 free energy = -0.506017234207E+03 energy without entropy= -0.506017234207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4049477E-03 (-0.7725539E-04) number of electron 320.0000005 magnetization augmentation part 24.4768946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4947 1.0377 1.9517 free energy = -0.506016829259E+03 energy without entropy= -0.506016829259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.7754566E-04 (-0.3886566E-04) number of electron 320.0000005 magnetization augmentation part 24.4785537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 2.2565 1.0377 1.0377 free energy = -0.506016751713E+03 energy without entropy= -0.506016751713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.5212809E-05 (-0.5774167E-05) number of electron 320.0000005 magnetization augmentation part 24.4785537 magnetization free energy = -0.506016756926E+03 energy without entropy= -0.506016756926E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3815 2 -39.3815 3 -39.7737 4 -39.7737 5 -95.8422 6 -95.8422 7 -95.8422 8 -95.8422 9 -75.4926 10 -75.4926 11 -75.4926 12 -75.4926 13 -75.4447 14 -75.4447 15 -75.4447 16 -75.4447 17 -75.4468 18 -75.4468 19 -75.4468 20 -75.4468 21 -75.4895 22 -75.4895 23 -75.4895 24 -75.4895 25 -75.5580 26 -75.5580 27 -75.5580 28 -75.5580 29 -75.3816 30 -75.3816 31 -75.3816 32 -75.3816 33 -75.6867 34 -75.6867 35 -75.6867 36 -75.6867 37 -76.0464 38 -76.0464 39 -76.0464 40 -76.0464 41 -75.7289 42 -75.7289 43 -75.7289 44 -75.7289 45 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0.846E+01 -.468E+02 0.408E+02 -.689E+00 0.641E+01 -.453E+01 -.171E-03 0.887E-04 0.263E-03 0.778E+01 0.404E+02 0.362E+02 -.846E+01 -.468E+02 -.408E+02 0.689E+00 0.641E+01 0.453E+01 0.171E-03 0.887E-04 -.263E-03 ----------------------------------------------------------------------------------------------- 0.455E-04 0.323E-04 -.364E-05 -.146E-12 -.711E-14 0.163E-12 0.133E-13 -.711E-14 -.888E-15 0.147E-09 0.163E-08 0.427E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.04568 0.00000 12.27855 0.000000 0.000000 0.000000 4.04502 3.17119 6.07047 0.000000 0.031944 -0.000000 7.06720 0.43961 18.28022 -0.000000 -0.031944 0.000000 8.30850 3.22614 2.90959 -0.010050 0.040918 0.021657 9.91726 3.22614 9.09374 0.010050 0.040918 -0.021657 2.80373 0.38466 21.44110 0.010050 -0.040918 -0.021657 1.19496 0.38466 15.25695 -0.010050 -0.040918 0.021657 2.23545 0.68440 3.28542 0.016345 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-0.026442 0.21933 0.94204 11.00174 0.008813 -0.023657 0.026442 3.24151 2.66876 23.21149 0.008813 0.023657 0.026442 10.89290 2.66876 13.34894 -0.008813 0.023657 -0.026442 3.28149 0.24321 24.34302 -0.026526 0.002578 -0.001270 0.71720 0.24321 12.35503 0.026526 0.002578 0.001270 7.83074 3.36759 0.00767 0.026526 -0.002578 0.001270 10.39503 3.36759 11.99566 -0.026526 -0.002578 -0.001270 7.18979 0.68957 7.50425 -0.000861 -0.012328 0.023465 0.90026 0.68957 4.63669 0.000861 -0.012328 -0.023465 3.92244 2.92123 16.84643 0.000861 0.012328 -0.023465 10.21197 2.92123 19.71400 -0.000861 0.012328 0.023465 8.21045 1.85039 7.22849 0.008402 -0.027837 0.006543 10.01531 1.85039 4.77483 -0.008402 -0.027837 -0.006543 2.90178 1.76041 17.12219 -0.008402 0.027837 -0.006543 1.09691 1.76041 19.57585 0.008402 0.027837 0.006543 3.05671 0.95873 7.30214 -0.015704 -0.012004 -0.004288 5.03334 0.95873 4.83880 0.015704 -0.012004 0.004288 8.05552 2.65207 17.04854 0.015704 0.012004 0.004288 6.07889 2.65207 19.51189 -0.015704 0.012004 -0.004288 1.85817 1.52852 6.40983 -0.017476 -0.028770 0.001478 6.23187 1.52852 5.73111 0.017476 -0.028770 -0.001478 9.25406 2.08228 17.94086 0.017476 0.028770 -0.001478 4.88035 2.08228 18.61958 -0.017476 0.028770 0.001478 2.74922 2.38197 3.81856 -0.005853 0.004073 -0.020528 5.34082 2.38197 8.32238 0.005853 0.004073 0.020528 8.36300 1.22883 20.53213 0.005853 -0.004073 0.020528 5.77141 1.22883 16.02830 -0.005853 -0.004073 -0.020528 7.88335 0.38107 3.68899 0.001146 -0.024840 -0.006915 0.20669 0.38107 8.45195 -0.001146 -0.024840 0.006915 3.22888 3.22973 20.66170 -0.001146 0.024840 0.006915 10.90553 3.22973 15.89874 0.001146 0.024840 -0.006915 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0167569262 eV energy without entropy= -506.0167569262 energy(sigma->0) = -506.01675693 d Force = 0.1207485E-03[-0.116E-02, 0.140E-02] d Energy = 0.1966030E-03-0.759E-04 d Force =-0.3461397E+01[-0.347E+01,-0.345E+01] d Ewald =-0.6030948E+01 0.257E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1883204E-03 (-0.4181432E-01) number of electron 320.0000003 magnetization augmentation part 24.4711986 magnetization free energy = -0.506016563393E+03 energy without entropy= -0.506016563393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.4929826E-03 (-0.8176439E-03) number of electron 320.0000003 magnetization augmentation part 24.4765710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1200 1.1200 free energy = -0.506017056376E+03 energy without entropy= -0.506017056376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8119501E-04 (-0.1461150E-04) number of electron 320.0000003 magnetization augmentation part 24.4772897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4897 1.0405 1.9390 free energy = -0.506016975181E+03 energy without entropy= -0.506016975181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1519317E-04 (-0.7859224E-05) number of electron 320.0000003 magnetization augmentation part 24.4765357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 2.2278 1.0303 1.0303 free energy = -0.506016959988E+03 energy without entropy= -0.506016959988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1852910E-05 (-0.1053468E-05) number of electron 320.0000003 magnetization augmentation part 24.4765357 magnetization free energy = -0.506016961840E+03 energy without entropy= -0.506016961840E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3798 2 -39.3798 3 -39.7710 4 -39.7710 5 -95.8423 6 -95.8423 7 -95.8423 8 -95.8423 9 -75.4962 10 -75.4962 11 -75.4962 12 -75.4962 13 -75.4450 14 -75.4450 15 -75.4450 16 -75.4450 17 -75.4458 18 -75.4458 19 -75.4458 20 -75.4458 21 -75.4861 22 -75.4861 23 -75.4861 24 -75.4861 25 -75.5564 26 -75.5564 27 -75.5564 28 -75.5564 29 -75.3783 30 -75.3783 31 -75.3783 32 -75.3783 33 -75.6832 34 -75.6832 35 -75.6832 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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0169618404 eV energy without entropy= -506.0169618404 energy(sigma->0) = -506.01696184 d Force = 0.2448195E-03[-0.148E-04, 0.504E-03] d Energy = 0.2049142E-03 0.399E-04 d Force = 0.1500788E+01[ 0.150E+01, 0.150E+01] d Ewald = 0.2616890E+01-0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2772740E-03 (-0.2233711E-02) number of electron 320.0000003 magnetization augmentation part 24.4770054 magnetization free energy = -0.506017237262E+03 energy without entropy= -0.506017237262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.3029543E-04 (-0.4184397E-04) number of electron 320.0000003 magnetization augmentation part 24.4762026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 1.2114 free energy = -0.506017267557E+03 energy without entropy= -0.506017267557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4550442E-05 (-0.8930920E-06) number of electron 320.0000003 magnetization augmentation part 24.4762026 magnetization free energy = -0.506017263007E+03 energy without entropy= -0.506017263007E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3798 2 -39.3798 3 -39.7720 4 -39.7720 5 -95.8430 6 -95.8430 7 -95.8430 8 -95.8430 9 -75.4974 10 -75.4974 11 -75.4974 12 -75.4974 13 -75.4451 14 -75.4451 15 -75.4451 16 -75.4451 17 -75.4464 18 -75.4464 19 -75.4464 20 -75.4464 21 -75.4860 22 -75.4860 23 -75.4860 24 -75.4860 25 -75.5559 26 -75.5559 27 -75.5559 28 -75.5559 29 -75.3781 30 -75.3781 31 -75.3781 32 -75.3781 33 -75.6838 34 -75.6838 35 -75.6838 36 -75.6838 37 -76.0456 38 -76.0456 39 -76.0456 40 -76.0456 41 -75.7255 42 -75.7255 43 -75.7255 44 -75.7255 45 -75.7735 46 -75.7735 47 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0.842E+01 -.468E+02 0.408E+02 -.686E+00 0.641E+01 -.454E+01 -.368E-04 0.193E-03 -.101E-03 0.774E+01 0.404E+02 0.363E+02 -.842E+01 -.468E+02 -.408E+02 0.686E+00 0.641E+01 0.454E+01 0.368E-04 0.193E-03 0.101E-03 ----------------------------------------------------------------------------------------------- 0.455E-04 0.323E-04 -.363E-05 -.497E-13 0.227E-12 0.469E-12 0.555E-15 -.222E-13 -.231E-13 0.209E-09 0.442E-09 0.992E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 -2.04457 0.00000 12.27556 0.000000 0.000000 -0.000000 4.04541 3.17189 6.06942 0.000000 0.030272 -0.000000 7.06854 0.43922 18.27662 -0.000000 -0.030272 0.000000 8.30872 3.22689 2.90967 0.001616 0.010793 0.006928 9.91750 3.22689 9.09245 -0.001616 0.010793 -0.006928 2.80523 0.38421 21.43638 -0.001616 -0.010793 -0.006928 1.19645 0.38421 15.25359 0.001616 -0.010793 0.006928 2.23620 0.68425 3.28517 0.000172 -0.012883 0.001511 5.85463 0.68425 8.85367 -0.000172 -0.012883 -0.001511 8.87775 2.92685 21.06088 -0.000172 0.012883 -0.001511 5.25932 2.92685 15.49237 0.000172 0.012883 0.001511 9.32767 3.17471 3.98839 0.009145 0.004275 0.013493 8.89854 3.17471 8.01373 -0.009145 0.004275 -0.013493 1.78627 0.43640 20.35765 -0.009145 -0.004275 -0.013493 2.21541 0.43640 16.33232 0.009145 -0.004275 0.013493 8.96265 3.54206 1.59512 0.006369 0.009466 -0.018126 9.26357 3.54206 10.40701 -0.006369 0.009466 0.018126 2.15130 0.06904 22.75093 -0.006369 -0.009466 0.018126 1.85038 0.06904 13.93904 0.006369 -0.009466 -0.018126 7.62139 1.90371 2.77961 -0.012076 -0.005287 0.010628 10.60482 1.90371 9.22251 0.012076 -0.005287 -0.010628 3.49255 1.70740 21.56644 0.012076 0.005287 -0.010628 0.50913 1.70740 15.12353 -0.012076 0.005287 0.010628 10.81824 1.57703 1.01495 -0.009331 0.016563 0.001124 7.40798 1.57703 10.98717 0.009331 0.016563 -0.001124 0.29571 2.03407 23.33109 0.009331 -0.016563 -0.001124 3.70597 2.03407 13.35888 -0.009331 -0.016563 0.001124 5.17190 2.33849 1.56798 -0.001082 0.001895 -0.003433 2.91892 2.33849 10.57086 0.001082 0.001895 0.003433 5.94204 1.27262 22.77806 0.001082 -0.001895 0.003433 8.19503 1.27262 13.77518 -0.001082 -0.001895 -0.003433 8.13623 0.36341 0.39280 0.014317 0.003719 -0.007350 -0.04541 0.36341 11.74605 -0.014317 0.003719 0.007350 2.97772 3.24770 23.95325 -0.014317 -0.003719 0.007350 11.15935 3.24770 12.60000 0.014317 -0.003719 -0.007350 7.79126 1.04800 6.80326 -0.026897 0.022827 -0.012548 10.43495 1.04800 5.19886 0.026897 0.022827 0.012548 3.32269 2.56311 17.54278 0.026897 -0.022827 0.012548 0.67900 2.56311 19.14719 -0.026897 -0.022827 -0.012548 2.72697 1.75466 6.81512 0.004573 -0.004847 -0.007178 5.36386 1.75466 5.32372 -0.004573 -0.004847 0.007178 8.38698 1.85645 17.53093 -0.004573 0.004847 0.007178 5.75009 1.85645 19.02232 0.004573 0.004847 -0.007178 13.03626 3.20117 4.20750 -0.003939 -0.001999 0.013500 5.18996 3.20117 7.79462 0.003939 -0.001999 -0.013500 -1.92231 0.40993 20.13854 0.003939 0.001999 -0.013500 5.92399 0.40993 16.55142 -0.003939 0.001999 0.013500 11.36741 1.35514 1.80379 0.015864 -0.006626 0.018370 6.85881 1.35514 10.19833 -0.015864 -0.006626 -0.018370 -0.25346 2.25597 22.54225 -0.015864 0.006626 -0.018370 4.25514 2.25597 14.14772 0.015864 0.006626 0.018370 10.20973 2.31833 1.25762 -0.009707 0.009857 0.007475 8.01648 2.31833 10.74450 0.009707 0.009857 -0.007475 0.90422 1.29277 23.08843 0.009707 -0.009857 -0.007475 3.09746 1.29277 13.60154 -0.009707 -0.009857 0.007475 4.65587 1.49340 1.56675 -0.006146 -0.016019 0.007060 3.43496 1.49340 10.57209 0.006146 -0.016019 -0.007060 6.45808 2.11771 22.77929 0.006146 0.016019 -0.007060 7.67899 2.11771 13.77395 -0.006146 0.016019 0.007060 5.98341 2.17364 2.10300 0.011782 -0.015071 -0.003673 2.10741 2.17364 10.03584 -0.011782 -0.015071 0.003673 5.13054 1.43747 22.24304 -0.011782 0.015071 0.003673 9.00654 1.43747 14.31020 0.011782 0.015071 -0.003673 7.87044 0.94260 1.14025 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2.65184 19.50946 -0.014030 0.012167 -0.004658 1.85845 1.52901 6.41127 -0.006871 -0.024190 0.003551 6.23237 1.52901 5.72757 0.006871 -0.024190 -0.003551 9.25549 2.08210 17.93477 0.006871 0.024190 -0.003551 4.88158 2.08210 18.61848 -0.006871 0.024190 0.003551 2.74907 2.38204 3.81790 -0.002894 0.009437 -0.012142 5.34175 2.38204 8.32094 0.002894 0.009437 0.012142 8.36488 1.22907 20.52814 0.002894 -0.009437 0.012142 5.77220 1.22907 16.02510 -0.002894 -0.009437 -0.012142 7.88323 0.38034 3.68908 0.001392 -0.019899 -0.006575 0.20760 0.38034 8.44976 -0.001392 -0.019899 0.006575 3.23072 3.23077 20.65696 -0.001392 0.019899 0.006575 10.90635 3.23077 15.89628 0.001392 0.019899 -0.006575 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0172630065 eV energy without entropy= -506.0172630065 energy(sigma->0) = -506.01726301 d Force = 0.2961702E-03[ 0.271E-03, 0.321E-03] d Energy = 0.3011661E-03-0.500E-05 d Force = 0.2703447E+00[ 0.270E+00, 0.270E+00] d Ewald = 0.2905715E-01 0.241E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000301 1 .order -0.000302 -0.000325 -0.000278 (g-gl).g = 0.217E-02 g.g = 0.226E-02 gl.gl = 0.802E-02 g(Force) = 0.226E-02 g(Stress)= 0.820E-05 ortho = 0.162E-03 gamma = 0.27029 trial = 0.14078 opt step = 0.56313 (harmonic = 0.97625) maximal distance =0.00332246 next E = -506.018089 (d E = -0.00113) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3883944E-03 (-0.2006405E-01) number of electron 320.0000005 magnetization augmentation part 24.4765860 magnetization free energy = -0.506017655951E+03 energy without entropy= -0.506017655951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.2786757E-03 (-0.3756116E-03) number of electron 320.0000005 magnetization augmentation part 24.4742782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2188 1.2188 free energy = -0.506017934627E+03 energy without entropy= -0.506017934627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3570428E-04 (-0.8512141E-05) number of electron 320.0000005 magnetization augmentation part 24.4733928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0033 2.1110 free energy = -0.506017898923E+03 energy without entropy= -0.506017898923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4299123E-05 (-0.3648309E-05) number of electron 320.0000005 magnetization augmentation part 24.4733928 magnetization free energy = -0.506017894624E+03 energy without entropy= -0.506017894624E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3789 2 -39.3789 3 -39.7741 4 -39.7741 5 -95.8453 6 -95.8453 7 -95.8453 8 -95.8453 9 -75.5014 10 -75.5014 11 -75.5014 12 -75.5014 13 -75.4461 14 -75.4461 15 -75.4461 16 -75.4461 17 -75.4474 18 -75.4474 19 -75.4474 20 -75.4474 21 -75.4860 22 -75.4860 23 -75.4860 24 -75.4860 25 -75.5550 26 -75.5550 27 -75.5550 28 -75.5550 29 -75.3773 30 -75.3773 31 -75.3773 32 -75.3773 33 -75.6862 34 -75.6862 35 -75.6862 36 -75.6862 37 -76.0475 38 -76.0475 39 -76.0475 40 -76.0475 41 -75.7249 42 -75.7249 43 -75.7249 44 -75.7249 45 -75.7744 46 -75.7744 47 -75.7744 48 -75.7744 49 -39.1017 50 -39.1017 51 -39.1017 52 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-.844E+01 -.468E+02 -.408E+02 0.688E+00 0.641E+01 0.454E+01 0.866E-04 0.700E-04 -.379E-04 ----------------------------------------------------------------------------------------------- 0.454E-04 0.323E-04 -.361E-05 0.133E-12 0.234E-12 -.369E-12 0.178E-14 0.178E-14 -.622E-14 -.332E-10 0.444E-09 0.330E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -2.04559 0.00000 12.27831 0.000000 0.000000 0.000000 4.04510 3.17200 6.07039 0.000000 0.023149 -0.000000 7.06740 0.43870 18.27993 -0.000000 -0.023149 0.000000 8.30855 3.22651 2.90977 0.011406 -0.004670 0.008359 9.91742 3.22651 9.09349 -0.011406 -0.004670 -0.008359 2.80395 0.38419 21.44056 -0.011406 0.004670 -0.008359 1.19508 0.38419 15.25684 0.011406 0.004670 0.008359 2.23547 0.68404 3.28542 0.006239 -0.014061 0.003504 5.85473 0.68404 8.85536 -0.006239 -0.014061 -0.003504 8.87703 2.92666 21.06491 -0.006239 0.014061 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1.80417 -0.002609 0.000343 -0.008292 6.85864 1.35474 10.19908 0.002609 0.000343 0.008292 -0.25483 2.25596 22.54615 0.002609 -0.000343 0.008292 4.25386 2.25596 14.15124 -0.002609 -0.000343 -0.008292 10.20923 2.31781 1.25750 -0.015219 0.017754 0.010124 8.01675 2.31781 10.74576 0.015219 0.017754 -0.010124 0.90327 1.29289 23.09283 0.015219 -0.017754 -0.010124 3.09575 1.29289 13.60457 -0.015219 -0.017754 0.010124 4.65576 1.49279 1.56646 0.000965 -0.002960 0.006189 3.43443 1.49279 10.57432 -0.000965 -0.002960 -0.006189 6.45673 2.11791 22.78386 -0.000965 0.002960 -0.006189 7.67807 2.11791 13.77601 0.000965 0.002960 0.006189 5.98394 2.17250 2.10237 0.005324 -0.011683 -0.008616 2.10626 2.17250 10.03841 -0.005324 -0.011683 0.008616 5.12856 1.43820 22.24796 -0.005324 0.011683 0.008616 9.00624 1.43820 14.31191 0.005324 0.011683 -0.008616 7.87058 0.94153 1.13874 -0.011061 -0.008405 -0.004968 0.21962 0.94153 11.00204 0.011061 -0.008405 0.004968 3.24192 2.66917 23.21158 0.011061 0.008405 0.004968 10.89288 2.66917 13.34828 -0.011061 0.008405 -0.004968 3.28149 0.24332 24.34294 -0.020275 0.000364 -0.001613 0.71754 0.24332 12.35446 0.020275 0.000364 0.001613 7.83101 3.36738 0.00739 0.020275 -0.000364 0.001613 10.39496 3.36738 11.99587 -0.020275 -0.000364 -0.001613 7.18994 0.68937 7.50460 0.008400 -0.005927 0.008858 0.90025 0.68937 4.63618 -0.008400 -0.005927 -0.008858 3.92256 2.92133 16.84573 -0.008400 0.005927 -0.008858 10.21225 2.92133 19.71414 0.008400 0.005927 0.008858 8.21095 1.85002 7.22874 0.005746 -0.025151 0.004307 10.01502 1.85002 4.77452 -0.005746 -0.025151 -0.004307 2.90155 1.76068 17.12159 -0.005746 0.025151 -0.004307 1.09748 1.76068 19.57581 0.005746 0.025151 0.004307 3.05643 0.95837 7.30200 -0.011223 -0.008456 -0.003794 5.03376 0.95837 4.83878 0.011223 -0.008456 0.003794 8.05607 2.65233 17.04832 0.011223 0.008456 0.003794 6.07874 2.65233 19.51155 -0.011223 0.008456 -0.003794 1.85801 1.52781 6.40999 -0.004117 -0.019935 0.005087 6.23218 1.52781 5.73079 0.004117 -0.019935 -0.005087 9.25449 2.08288 17.94034 0.004117 0.019935 -0.005087 4.88032 2.08288 18.61953 -0.004117 0.019935 0.005087 2.74918 2.38221 3.81820 -0.004041 0.002196 -0.014157 5.34102 2.38221 8.32258 0.004041 0.002196 0.014157 8.36332 1.22849 20.53213 0.004041 -0.002196 0.014157 5.77148 1.22849 16.02774 -0.004041 -0.002196 -0.014157 7.88346 0.38041 3.68885 0.000751 -0.012250 -0.009363 0.20674 0.38041 8.45193 -0.000751 -0.012250 0.009363 3.22904 3.23029 20.66147 -0.000751 0.012250 0.009363 10.90576 3.23029 15.89840 0.000751 0.012250 -0.009363 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0178946236 eV energy without entropy= -506.0178946236 energy(sigma->0) = -506.01789462 d Force = 0.5945909E-03[ 0.376E-03, 0.813E-03] d Energy = 0.6316171E-03-0.370E-04 d Force = 0.8096737E+00[ 0.809E+00, 0.811E+00] d Ewald = 0.8615808E-01 0.724E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9467144E-03 (-0.8067470E-01) number of electron 320.0000008 magnetization augmentation part 24.4749523 magnetization free energy = -0.506016952208E+03 energy without entropy= -0.506016952208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1145476E-02 (-0.1528636E-02) number of electron 320.0000008 magnetization augmentation part 24.4703366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2068 1.2068 free energy = -0.506018097685E+03 energy without entropy= -0.506018097685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1424679E-03 (-0.3431874E-04) number of electron 320.0000008 magnetization augmentation part 24.4685049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5517 1.0037 2.0997 free energy = -0.506017955217E+03 energy without entropy= -0.506017955217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1802657E-04 (-0.1461941E-04) number of electron 320.0000008 magnetization augmentation part 24.4693564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 2.3277 1.0153 1.0153 free energy = -0.506017937190E+03 energy without entropy= -0.506017937190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) :-0.1504824E-05 (-0.1964230E-05) number of electron 320.0000008 magnetization augmentation part 24.4693564 magnetization free energy = -0.506017938695E+03 energy without entropy= -0.506017938695E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3769 2 -39.3769 3 -39.7781 4 -39.7781 5 -95.8497 6 -95.8497 7 -95.8497 8 -95.8497 9 -75.5096 10 -75.5096 11 -75.5096 12 -75.5096 13 -75.4477 14 -75.4477 15 -75.4477 16 -75.4477 17 -75.4508 18 -75.4508 19 -75.4508 20 -75.4508 21 -75.4859 22 -75.4859 23 -75.4859 24 -75.4859 25 -75.5510 26 -75.5510 27 -75.5510 28 -75.5510 29 -75.3746 30 -75.3746 31 -75.3746 32 -75.3746 33 -75.6918 34 -75.6918 35 -75.6918 36 -75.6918 37 -76.0510 38 -76.0510 39 -76.0510 40 -76.0510 41 -75.7222 42 -75.7222 43 -75.7222 44 -75.7222 45 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2.65331 19.51571 -0.005585 0.001804 -0.002003 1.85713 1.52542 6.40742 0.001948 -0.011374 0.008443 6.23181 1.52542 5.73724 -0.001948 -0.011374 -0.008443 9.25247 2.08446 17.95147 -0.001948 0.011374 -0.008443 4.87779 2.08446 18.62165 0.001948 0.011374 0.008443 2.74939 2.38254 3.81880 -0.006297 -0.012285 -0.018284 5.33955 2.38254 8.32586 0.006297 -0.012285 0.018284 8.36021 1.22733 20.54009 0.006297 0.012285 0.018284 5.77006 1.22733 16.03302 -0.006297 0.012285 -0.018284 7.88392 0.38056 3.68840 -0.000507 0.002759 -0.014793 0.20502 0.38056 8.45626 0.000507 0.002759 0.014793 3.22568 3.22932 20.67049 0.000507 -0.002759 0.014793 10.90459 3.22932 15.90263 -0.000507 -0.002759 -0.014793 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0179386949 eV energy without entropy= -506.0179386949 energy(sigma->0) = -506.01793869 d Force = 0.1343382E-04[-0.725E-03, 0.751E-03] d Energy = 0.4407132E-04-0.306E-04 d Force = 0.1613487E+01[ 0.161E+01, 0.162E+01] d Ewald = 0.1678736E+00 0.145E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6230959E-04 (-0.2122306E-01) number of electron 320.0000006 magnetization augmentation part 24.4686018 magnetization free energy = -0.506017874880E+03 energy without entropy= -0.506017874880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.2910631E-03 (-0.3994228E-03) number of electron 320.0000006 magnetization augmentation part 24.4710892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2061 1.2061 free energy = -0.506018165944E+03 energy without entropy= -0.506018165944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4071741E-04 (-0.9237566E-05) number of electron 320.0000006 magnetization augmentation part 24.4719500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 1.0076 2.0930 free energy = -0.506018125226E+03 energy without entropy= -0.506018125226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5933209E-05 (-0.4032778E-05) number of electron 320.0000006 magnetization augmentation part 24.4719500 magnetization free energy = -0.506018119293E+03 energy without entropy= -0.506018119293E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -2.04657 0.00000 12.28097 0.000000 -0.000000 0.000000 4.04479 3.17211 6.07133 0.000000 0.016215 -0.000000 7.06630 0.43819 18.28315 -0.000000 -0.016215 0.000000 8.30839 3.22613 2.90987 0.020276 -0.020055 0.009982 9.91735 3.22613 9.09449 -0.020276 -0.020055 -0.009982 2.80270 0.38417 21.44462 -0.020276 0.020055 -0.009982 1.19374 0.38417 15.26000 0.020276 0.020055 0.009982 2.23476 0.68383 3.28566 0.011431 -0.016530 0.003669 5.85483 0.68383 8.85701 -0.011431 -0.016530 -0.003669 8.87633 2.92646 21.06883 -0.011431 0.016530 -0.003669 5.25626 2.92646 15.49748 0.011431 0.016530 0.003669 9.32858 3.17363 3.98872 -0.023780 0.007861 -0.013197 8.89716 3.17363 8.01564 0.023780 0.007861 0.013197 1.78251 0.43666 20.36577 0.023780 -0.007861 0.013197 2.21393 0.43666 16.33885 -0.023780 -0.007861 -0.013197 8.96283 3.54116 1.59492 -0.009318 0.006529 0.003293 9.26291 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0.68788 4.63640 -0.012143 -0.003194 -0.002918 3.92072 2.92242 16.84822 -0.012143 0.003194 -0.002918 10.21188 2.92242 19.71809 0.012143 0.003194 0.002918 8.21098 1.84927 7.23041 -0.000293 -0.033676 -0.001428 10.01476 1.84927 4.77395 0.000293 -0.033676 0.001428 2.90011 1.76103 17.12408 0.000293 0.033676 0.001428 1.09633 1.76103 19.58054 -0.000293 0.033676 -0.001428 3.05502 0.95749 7.30175 -0.008477 -0.005953 -0.002997 5.03457 0.95749 4.84092 0.008477 -0.005953 0.002997 8.05607 2.65281 17.05274 0.008477 0.005953 0.002997 6.07652 2.65281 19.51357 -0.008477 0.005953 -0.002997 1.85758 1.52665 6.40874 -0.000841 -0.015896 0.006561 6.23200 1.52665 5.73393 0.000841 -0.015896 -0.006561 9.25351 2.08365 17.94575 0.000841 0.015896 -0.006561 4.87909 2.08365 18.62056 -0.000841 0.015896 0.006561 2.74928 2.38237 3.81849 -0.005074 -0.004853 -0.016267 5.34030 2.38237 8.32418 0.005074 -0.004853 0.016267 8.36181 1.22793 20.53600 0.005074 0.004853 0.016267 5.77079 1.22793 16.03031 -0.005074 0.004853 -0.016267 7.88368 0.38048 3.68863 0.000124 -0.004979 -0.012022 0.20590 0.38048 8.45403 -0.000124 -0.004979 0.012022 3.22741 3.22982 20.66586 -0.000124 0.004979 0.012022 10.90519 3.22982 15.90045 0.000124 0.004979 -0.012022 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0181192930 eV energy without entropy= -506.0181192930 energy(sigma->0) = -506.01811929 d Force = 0.1308783E-03[-0.110E-03, 0.372E-03] d Energy = 0.1805981E-03-0.497E-04 d Force =-0.8285592E+00[-0.829E+00,-0.828E+00] d Ewald =-0.8591588E-01-0.743E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3135029E-03 (-0.3152366E-02) number of electron 320.0000007 magnetization augmentation part 24.4715259 magnetization free energy = -0.506018438729E+03 energy without entropy= -0.506018438729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.4481274E-04 (-0.5599655E-04) number of electron 320.0000007 magnetization augmentation part 24.4715154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0566 1.0566 free energy = -0.506018483542E+03 energy without entropy= -0.506018483542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5991114E-05 (-0.9496360E-06) number of electron 320.0000007 magnetization augmentation part 24.4715154 magnetization free energy = -0.506018477551E+03 energy without entropy= -0.506018477551E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3772 2 -39.3772 3 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-0.00000 -0.00000 0.000000 -0.000000 0.000000 -2.04705 0.00000 12.28180 0.000000 -0.000000 0.000000 4.04453 3.17218 6.07154 0.000000 0.013146 -0.000000 7.06553 0.43791 18.28399 -0.000000 -0.013146 0.000000 8.30822 3.22585 2.90981 0.017056 -0.017412 0.006852 9.91694 3.22585 9.09456 -0.017056 -0.017412 -0.006852 2.80184 0.38424 21.44572 -0.017056 0.017412 -0.006852 1.19312 0.38424 15.26097 0.017056 0.017412 0.006852 2.23445 0.68367 3.28568 0.014020 -0.016135 0.005325 5.85460 0.68367 8.85740 -0.014020 -0.016135 -0.005325 8.87561 2.92642 21.06985 -0.014020 0.016135 -0.005325 5.25545 2.92642 15.49813 0.014020 0.016135 0.005325 9.32842 3.17342 3.98855 -0.023752 0.007589 -0.011777 8.89674 3.17342 8.01581 0.023752 0.007589 0.011777 1.78164 0.43667 20.36698 0.023752 -0.007589 0.011777 2.21332 0.43667 16.33972 -0.023752 -0.007589 -0.011777 8.96263 3.54097 1.59477 -0.010081 0.004460 0.004851 9.26253 3.54097 10.40960 0.010081 0.004460 -0.004851 2.14743 0.06912 22.76076 0.010081 -0.004460 -0.004851 1.84753 0.06912 13.94593 -0.010081 -0.004460 0.004851 7.62063 1.90189 2.78023 0.006681 0.024730 0.007393 10.60453 1.90189 9.22413 -0.006681 0.024730 -0.007393 3.48943 1.70820 21.57530 -0.006681 -0.024730 -0.007393 0.50552 1.70820 15.13139 0.006681 -0.024730 0.007393 10.81720 1.57676 1.01440 0.033072 -0.008925 0.041128 7.40796 1.57676 10.98996 -0.033072 -0.008925 -0.041128 0.29286 2.03333 23.34113 -0.033072 0.008925 -0.041128 3.70210 2.03333 13.36557 0.033072 0.008925 0.041128 5.17300 2.33704 1.56588 -0.003038 -0.030413 0.010733 2.91606 2.33704 10.57720 0.003038 -0.030413 -0.010733 5.93706 1.27305 22.78965 0.003038 0.030413 -0.010733 8.19400 1.27305 13.77833 -0.003038 0.030413 0.010733 8.13690 0.36253 0.38907 0.031408 -0.007223 -0.011386 -0.04784 0.36253 11.75401 -0.031408 -0.007223 0.011386 2.97316 3.24756 23.96646 -0.031408 0.007223 0.011386 11.15790 3.24756 12.60152 0.031408 0.007223 -0.011386 7.78978 1.04653 6.80569 -0.021444 0.035020 0.011490 10.43538 1.04653 5.19868 0.021444 0.035020 -0.011490 3.32027 2.56356 17.54984 0.021444 -0.035020 -0.011490 0.67468 2.56356 19.15685 -0.021444 -0.035020 0.011490 2.72470 1.75307 6.81438 -0.003395 -0.014036 -0.009987 5.36436 1.75307 5.32871 0.003395 -0.014036 0.009987 8.38536 1.85703 17.54115 0.003395 0.014036 0.009987 5.74570 1.85703 19.02682 -0.003395 0.014036 -0.009987 13.03749 3.20092 4.20611 0.000647 -0.003137 0.024659 5.18767 3.20092 7.79826 -0.000647 -0.003137 -0.024659 -1.92744 0.40917 20.14942 -0.000647 0.003137 -0.024659 5.92239 0.40917 16.55727 0.000647 0.003137 0.024659 11.36690 1.35421 1.80439 -0.016398 0.005821 -0.027423 6.85827 1.35421 10.19998 0.016398 0.005821 0.027423 -0.25684 2.25588 22.55114 0.016398 -0.005821 0.027423 4.25179 2.25588 14.15555 -0.016398 -0.005821 -0.027423 10.20824 2.31717 1.25725 -0.016532 0.021383 0.012013 8.01692 2.31717 10.74711 0.016532 0.021383 -0.012013 0.90182 1.29292 23.09828 0.016532 -0.021383 -0.012013 3.09314 1.29292 13.60842 -0.016532 -0.021383 0.012013 4.65556 1.49198 1.56602 0.006706 0.007994 0.005187 3.43350 1.49198 10.57706 -0.006706 0.007994 -0.005187 6.45450 2.11811 22.78951 -0.006706 -0.007994 -0.005187 7.67656 2.11811 13.77847 0.006706 -0.007994 0.005187 5.98450 2.17090 2.10134 -0.000612 -0.007880 -0.012974 2.10455 2.17090 10.04174 0.000612 -0.007880 0.012974 5.12556 1.43920 22.25418 0.000612 0.007880 0.012974 9.00550 1.43920 14.31379 -0.000612 0.007880 -0.012974 7.87054 0.94007 1.13663 -0.012714 -0.000100 0.007200 0.21852 0.94007 11.00646 0.012714 -0.000100 -0.007200 3.23952 2.67002 23.21890 0.012714 0.000100 -0.007200 10.89154 2.67002 13.34907 -0.012714 0.000100 0.007200 3.27899 0.24333 24.34787 -0.025837 -0.003119 -0.008971 0.71596 0.24333 12.35883 0.025837 -0.003119 0.008971 7.83107 3.36676 0.00766 0.025837 0.003119 0.008971 10.39410 3.36676 11.99670 -0.025837 0.003119 -0.008971 7.19036 0.68728 7.50670 0.011354 -0.002310 0.002990 0.89869 0.68728 4.63638 -0.011354 -0.002310 -0.002990 3.91969 2.92281 16.84883 -0.011354 0.002310 -0.002990 10.21137 2.92281 19.71915 0.011354 0.002310 0.002990 8.21075 1.84881 7.23082 0.000166 -0.029898 -0.000412 10.01441 1.84881 4.77354 -0.000166 -0.029898 0.000412 2.89931 1.76128 17.12470 -0.000166 0.029898 0.000412 1.09565 1.76128 19.58199 0.000166 0.029898 -0.000412 3.05429 0.95712 7.30147 -0.006760 -0.004835 -0.001768 5.03476 0.95712 4.84161 0.006760 -0.004835 0.001768 8.05577 2.65298 17.05406 0.006760 0.004835 0.001768 6.07529 2.65298 19.51392 -0.006760 0.004835 -0.001768 1.85731 1.52611 6.40815 -0.002282 -0.014375 0.006183 6.23175 1.52611 5.73494 0.002282 -0.014375 -0.006183 9.25275 2.08398 17.94738 0.002282 0.014375 -0.006183 4.87831 2.08398 18.62059 -0.002282 0.014375 0.006183 2.74920 2.38238 3.81843 -0.004848 -0.005555 -0.014164 5.33985 2.38238 8.32465 0.004848 -0.005555 0.014164 8.36085 1.22771 20.53710 0.004848 0.005555 0.014164 5.77021 1.22771 16.03087 -0.004848 0.005555 -0.014164 7.88358 0.38048 3.68834 0.000305 -0.004174 -0.010368 0.20548 0.38048 8.45474 -0.000305 -0.004174 0.010368 3.22648 3.22961 20.66719 -0.000305 0.004174 0.010368 10.90458 3.22961 15.90078 0.000305 0.004174 -0.010368 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0184775507 eV energy without entropy= -506.0184775507 energy(sigma->0) = -506.01847755 d Force = 0.3504933E-03[ 0.322E-03, 0.379E-03] d Energy = 0.3582577E-03-0.776E-05 d Force =-0.9991804E-01[-0.999E-01,-0.100E+00] d Ewald =-0.2155589E+00 0.116E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000358 1 .order -0.000369 -0.000395 -0.000344 (g-gl).g = 0.398E-02 g.g = 0.404E-02 gl.gl = 0.226E-02 g(Force) = 0.375E-02 g(Stress)= 0.286E-03 ortho = 0.191E-03 gamma = 1.75677 trial = 0.09032 opt step = 0.36128 (harmonic = 0.69041) maximal distance =0.00363032 next E = -506.019630 (d E = -0.00151) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4759993E-03 (-0.2835001E-01) number of electron 320.0000010 magnetization augmentation part 24.4714777 magnetization free energy = -0.506018959541E+03 energy without entropy= -0.506018959541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3965317E-03 (-0.4980796E-03) number of electron 320.0000010 magnetization augmentation part 24.4714331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 1.0934 free energy = -0.506019356073E+03 energy without entropy= -0.506019356073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4618251E-04 (-0.9832175E-05) number of electron 320.0000010 magnetization augmentation part 24.4717331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 1.0414 2.0098 free energy = -0.506019309890E+03 energy without entropy= -0.506019309890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1037126E-04 (-0.5641171E-05) number of electron 320.0000010 magnetization augmentation part 24.4718104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 2.3268 0.9525 0.9525 free energy = -0.506019299519E+03 energy without entropy= -0.506019299519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5683978E-06 (-0.7020224E-06) number of electron 320.0000010 magnetization augmentation part 24.4718104 magnetization free energy = -0.506019300087E+03 energy without entropy= -0.506019300087E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3755 2 -39.3755 3 -39.7790 4 -39.7790 5 -95.8471 6 -95.8471 7 -95.8471 8 -95.8471 9 -75.5024 10 -75.5024 11 -75.5024 12 -75.5024 13 -75.4493 14 -75.4493 15 -75.4493 16 -75.4493 17 -75.4490 18 -75.4490 19 -75.4490 20 -75.4490 21 -75.4860 22 -75.4860 23 -75.4860 24 -75.4860 25 -75.5495 26 -75.5495 27 -75.5495 28 -75.5495 29 -75.3747 30 -75.3747 31 -75.3747 32 -75.3747 33 -75.6916 34 -75.6916 35 -75.6916 36 -75.6916 37 -76.0538 38 -76.0538 39 -76.0538 40 -76.0538 41 -75.7211 42 -75.7211 43 -75.7211 44 -75.7211 45 -75.7752 46 -75.7752 47 -75.7752 48 -75.7752 49 -39.0972 50 -39.0972 51 -39.0972 52 -39.0972 53 -39.0382 54 -39.0382 55 -39.0382 56 -39.0382 57 -38.8057 58 -38.8057 59 -38.8057 60 -38.8057 61 -38.9728 62 -38.9728 63 -38.9728 64 -38.9728 65 -39.3289 66 -39.3289 67 -39.3289 68 -39.3289 69 -39.2761 70 -39.2761 71 -39.2761 72 -39.2761 73 -39.4876 74 -39.4876 75 -39.4876 76 -39.4876 77 -39.1824 78 -39.1824 79 -39.1824 80 -39.1824 81 -39.0970 82 -39.0970 83 -39.0970 84 -39.0970 85 -39.2957 86 -39.2957 87 -39.2957 88 -39.2957 89 -39.3109 90 -39.3109 91 -39.3109 92 -39.3109 93 -39.2067 94 -39.2067 95 -39.2067 96 -39.2067 E-fermi : -1.4572 XC(G=0): -8.1274 alpha+bet : -6.4936 Fermi energy: -1.4571723836 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1720 2.00000 2 -24.1711 2.00000 3 -24.1703 2.00000 4 -24.1694 2.00000 5 -20.8556 2.00000 6 -20.8525 2.00000 7 -20.6727 2.00000 8 -20.6631 2.00000 9 -20.5361 2.00000 10 -20.5331 2.00000 11 -20.4183 2.00000 12 -20.4116 2.00000 13 -20.4048 2.00000 14 -20.3960 2.00000 15 -20.3515 2.00000 16 -20.3157 2.00000 17 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2.00000 120 -3.5870 2.00000 121 -3.5492 2.00000 122 -3.5384 2.00000 123 -3.5355 2.00000 124 -3.5294 2.00000 125 -3.3807 2.00000 126 -3.3730 2.00000 127 -3.3528 2.00000 128 -3.3496 2.00000 129 -3.0452 2.00000 130 -3.0443 2.00000 131 -2.7415 2.00000 132 -2.7377 2.00000 133 -2.6701 2.00000 134 -2.6557 2.00000 135 -2.6289 2.00000 136 -2.6168 2.00000 137 -2.5268 2.00000 138 -2.4966 2.00000 139 -2.4812 2.00000 140 -2.4674 2.00000 141 -2.4428 2.00000 142 -2.3794 2.00000 143 -2.3091 2.00000 144 -2.2859 2.00000 145 -2.1401 2.00000 146 -2.1305 2.00000 147 -2.0229 2.00000 148 -2.0046 2.00000 149 -1.8958 2.00000 150 -1.8933 2.00000 151 -1.8874 2.00000 152 -1.8814 2.00000 153 -1.8615 2.00000 154 -1.8607 2.00000 155 -1.8556 2.00000 156 -1.8552 2.00000 157 -1.8143 2.00000 158 -1.7777 2.00000 159 -1.7375 2.00000 160 -1.7108 2.00000 161 3.4960 0.00000 162 3.8916 0.00000 163 3.9694 0.00000 164 4.7841 0.00000 165 5.2479 0.00000 166 5.9798 0.00000 167 6.3928 0.00000 168 6.5580 0.00000 169 6.6057 0.00000 170 6.7562 0.00000 171 6.7959 0.00000 172 6.9073 0.00000 173 6.9123 0.00000 174 6.9711 0.00000 175 7.0457 0.00000 176 7.0625 0.00000 177 7.1478 0.00000 178 7.1994 0.00000 179 7.3081 0.00000 180 7.4761 0.00000 181 7.5342 0.00000 182 7.5852 0.00000 183 7.6444 0.00000 184 7.6906 0.00000 185 7.7857 0.00000 186 7.8337 0.00000 187 7.8529 0.00000 188 7.9864 0.00000 189 8.1052 0.00000 190 8.1590 0.00000 191 8.2369 0.00000 192 8.2499 0.00000 193 8.3520 0.00000 194 8.3831 0.00000 195 8.5358 0.00000 196 8.5679 0.00000 197 8.6434 0.00000 198 8.7134 0.00000 199 8.7232 0.00000 200 8.7976 0.00000 201 8.8444 0.00000 202 8.8932 0.00000 203 8.9581 0.00000 204 9.0342 0.00000 205 9.0735 0.00000 206 9.1156 0.00000 207 9.1196 0.00000 208 9.2062 0.00000 209 9.3302 0.00000 210 9.3415 0.00000 211 9.3519 0.00000 212 9.3801 0.00000 213 9.5809 0.00000 214 9.7468 0.00000 215 9.7532 0.00000 216 9.8193 0.00000 217 9.8926 0.00000 218 9.9365 0.00000 219 9.9800 0.00000 220 10.1210 0.00000 221 10.1391 0.00000 222 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0.7834880E-03[ 0.602E-03, 0.965E-03] d Energy = 0.8225367E-03-0.390E-04 d Force =-0.2995411E+00[-0.299E+00,-0.300E+00] d Ewald =-0.6461678E+00 0.347E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8742802E-03 (-0.1140845E+00) number of electron 320.0000015 magnetization augmentation part 24.4713364 magnetization free energy = -0.506018425239E+03 energy without entropy= -0.506018425239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1641495E-02 (-0.2038477E-02) number of electron 320.0000015 magnetization augmentation part 24.4713922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0791 1.0791 free energy = -0.506020066734E+03 energy without entropy= -0.506020066734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1861033E-03 (-0.3732303E-04) number of electron 320.0000015 magnetization augmentation part 24.4719207 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5318 1.0409 2.0227 free energy = -0.506019880631E+03 energy without entropy= -0.506019880631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4310460E-04 (-0.2323821E-04) number of electron 320.0000015 magnetization augmentation part 24.4720882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 2.3214 0.9534 0.9534 free energy = -0.506019837526E+03 energy without entropy= -0.506019837526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) :-0.2716984E-05 (-0.3174188E-05) number of electron 320.0000015 magnetization augmentation part 24.4720882 magnetization free energy = -0.506019840243E+03 energy without entropy= -0.506019840243E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3723 2 -39.3723 3 -39.7838 4 -39.7838 5 -95.8469 6 -95.8469 7 -95.8469 8 -95.8469 9 -75.4981 10 -75.4981 11 -75.4981 12 -75.4981 13 -75.4529 14 -75.4529 15 -75.4529 16 -75.4529 17 -75.4487 18 -75.4487 19 -75.4487 20 -75.4487 21 -75.4861 22 -75.4861 23 -75.4861 24 -75.4861 25 -75.5446 26 -75.5446 27 -75.5446 28 -75.5446 29 -75.3730 30 -75.3730 31 -75.3730 32 -75.3730 33 -75.6955 34 -75.6955 35 -75.6955 36 -75.6955 37 -76.0607 38 -76.0607 39 -76.0607 40 -76.0607 41 -75.7175 42 -75.7175 43 -75.7175 44 -75.7175 45 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-1.93632 0.40810 20.16159 0.003871 0.006477 0.003259 5.91790 0.40810 16.56379 -0.003871 0.006477 -0.003259 11.36367 1.35296 1.80295 0.018346 -0.005898 0.027559 6.85628 1.35296 10.20146 -0.018346 -0.005898 -0.027559 -0.26290 2.25527 22.56195 -0.018346 0.005898 -0.027559 4.24449 2.25527 14.16343 0.018346 0.005898 0.027559 10.20381 2.31607 1.25612 0.020252 -0.015672 0.005321 8.01615 2.31607 10.74829 -0.020252 -0.015672 -0.005321 0.89696 1.29216 23.10877 -0.020252 0.015672 -0.005321 3.08462 1.29216 13.61661 0.020252 0.015672 0.005321 4.65455 1.49007 1.56454 -0.004108 -0.007185 0.004113 3.42975 1.49007 10.58230 0.004108 -0.007185 -0.004113 6.44622 2.11816 22.80036 0.004108 0.007185 -0.004113 7.67102 2.11816 13.78259 -0.004108 0.007185 0.004113 5.98500 2.16642 2.09772 0.001654 -0.003158 -0.010704 2.09930 2.16642 10.04912 -0.001654 -0.003158 0.010704 5.11577 1.44181 22.26717 -0.001654 0.003158 0.010704 9.00147 1.44181 14.31578 0.001654 0.003158 -0.010704 7.86897 0.93632 1.13079 -0.000239 0.000508 0.013953 0.21533 0.93632 11.01605 0.000239 0.000508 -0.013953 3.23180 2.67191 23.23411 0.000239 -0.000508 -0.013953 10.88544 2.67191 13.34884 -0.000239 -0.000508 0.013953 3.26975 0.24327 24.35684 0.002763 -0.010524 -0.004559 0.71184 0.24327 12.36854 -0.002763 -0.010524 0.004559 7.83103 3.36496 0.00805 -0.002763 0.010524 0.004559 10.38893 3.36496 11.99635 0.002763 0.010524 -0.004559 7.19031 0.68190 7.51065 0.005755 0.003720 0.001984 0.89399 0.68190 4.63618 -0.005755 0.003720 -0.001984 3.91046 2.92633 16.85424 -0.005755 -0.003720 -0.001984 10.20678 2.92633 19.72871 0.005755 -0.003720 0.001984 8.20867 1.84466 7.23457 0.005079 0.006033 0.011911 10.01128 1.84466 4.76984 -0.005079 0.006033 -0.011911 2.89210 1.76357 17.13032 -0.005079 -0.006033 -0.011911 1.08949 1.76357 19.59506 0.005079 -0.006033 0.011911 3.04777 0.95371 7.29897 0.008233 0.001316 0.006151 5.03653 0.95371 4.84787 -0.008233 0.001316 -0.006151 8.05300 2.65452 17.06592 -0.008233 -0.001316 -0.006151 6.06424 2.65452 19.51702 0.008233 -0.001316 0.006151 1.85482 1.52124 6.40282 -0.015931 -0.002436 -0.002076 6.22948 1.52124 5.74402 0.015931 -0.002436 0.002076 9.24596 2.08699 17.96207 0.015931 0.002436 0.002076 4.87129 2.08699 18.62088 -0.015931 0.002436 -0.002076 2.74851 2.38245 3.81790 -0.002415 -0.012773 0.003966 5.33579 2.38245 8.32894 0.002415 -0.012773 -0.003966 8.35227 1.22578 20.54700 0.002415 0.012773 -0.003966 5.76498 1.22578 16.03595 -0.002415 0.012773 0.003966 7.88262 0.38048 3.68570 0.001879 0.005128 0.003180 0.20168 0.38048 8.46113 -0.001879 0.005128 -0.003180 3.21815 3.22775 20.67919 -0.001879 -0.005128 -0.003180 10.89909 3.22775 15.90376 0.001879 -0.005128 0.003180 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0198402431 eV energy without entropy= -506.0198402431 energy(sigma->0) = -506.01984024 d Force = 0.5085664E-03[-0.187E-03, 0.120E-02] d Energy = 0.5401557E-03-0.316E-04 d Force =-0.5977684E+00[-0.596E+00,-0.599E+00] d Ewald =-0.1289872E+01 0.692E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1243265E-03 (-0.2007015E-01) number of electron 320.0000017 magnetization augmentation part 24.4720391 magnetization free energy = -0.506019961853E+03 energy without entropy= -0.506019961853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3232075E-03 (-0.3795101E-03) number of electron 320.0000017 magnetization augmentation part 24.4728824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 1.1816 free energy = -0.506020285060E+03 energy without entropy= -0.506020285060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3625234E-04 (-0.7414968E-05) number of electron 320.0000017 magnetization augmentation part 24.4740447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 1.0141 2.0753 free energy = -0.506020248808E+03 energy without entropy= -0.506020248808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5498521E-05 (-0.4050012E-05) number of electron 320.0000017 magnetization augmentation part 24.4740447 magnetization free energy = -0.506020243309E+03 energy without entropy= -0.506020243309E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3723 2 -39.3724 3 -39.7845 4 -39.7845 5 -95.8449 6 -95.8449 7 -95.8449 8 -95.8449 9 -75.4984 10 -75.4984 11 -75.4984 12 -75.4984 13 -75.4488 14 -75.4488 15 -75.4488 16 -75.4488 17 -75.4489 18 -75.4489 19 -75.4489 20 -75.4489 21 -75.4852 22 -75.4852 23 -75.4852 24 -75.4852 25 -75.5445 26 -75.5445 27 -75.5445 28 -75.5445 29 -75.3735 30 -75.3735 31 -75.3735 32 -75.3735 33 -75.6974 34 -75.6974 35 -75.6974 36 -75.6974 37 -76.0621 38 -76.0621 39 -76.0621 40 -76.0621 41 -75.7145 42 -75.7145 43 -75.7145 44 -75.7145 45 -75.7753 46 -75.7753 47 -75.7753 48 -75.7753 49 -39.0988 50 -39.0988 51 -39.0988 52 -39.0988 53 -39.0303 54 -39.0304 55 -39.0303 56 -39.0304 57 -38.8089 58 -38.8089 59 -38.8089 60 -38.8089 61 -38.9739 62 -38.9739 63 -38.9739 64 -38.9739 65 -39.3359 66 -39.3359 67 -39.3359 68 -39.3359 69 -39.2741 70 -39.2741 71 -39.2741 72 -39.2741 73 -39.4959 74 -39.4959 75 -39.4959 76 -39.4959 77 -39.1939 78 -39.1939 79 -39.1939 80 -39.1939 81 -39.0966 82 -39.0966 83 -39.0966 84 -39.0966 85 -39.2860 86 -39.2860 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-0.00000 -0.00000 0.000000 -0.000000 -0.000000 -2.05224 0.00000 12.29092 0.000000 0.000000 -0.000000 4.04144 3.17268 6.07382 -0.000000 -0.023869 0.000000 7.05675 0.43503 18.29311 0.000000 0.023869 -0.000000 8.30581 3.22274 2.90882 -0.002610 0.001812 -0.007593 9.91218 3.22274 9.09555 0.002610 0.001812 0.007593 2.79238 0.38497 21.45811 0.002610 -0.001812 0.007593 1.18601 0.38497 15.27138 -0.002610 -0.001812 -0.007593 2.23136 0.68163 3.28608 0.016893 0.000823 0.014743 5.85151 0.68163 8.86157 -0.016893 0.000823 -0.014743 8.86683 2.92608 21.08085 -0.016893 -0.000823 -0.014743 5.24667 2.92608 15.50536 0.016893 -0.000823 0.014743 9.32613 3.17095 3.98665 -0.011404 -0.000777 0.000937 8.89186 3.17095 8.01772 0.011404 -0.000777 -0.000937 1.77206 0.43676 20.38028 0.011404 0.000777 -0.000937 2.20633 0.43676 16.34920 -0.011404 0.000777 0.000937 8.95980 3.53857 1.59339 -0.013542 -0.009159 0.007211 9.25819 3.53857 10.41099 0.013542 -0.009159 -0.007211 2.13839 0.06914 22.77354 0.013542 0.009159 -0.007211 1.84000 0.06914 13.95594 -0.013542 0.009159 0.007211 7.61768 1.89950 2.78043 0.011276 -0.002787 -0.009548 10.60031 1.89950 9.22395 -0.011276 -0.002787 0.009548 3.48051 1.70821 21.58650 -0.011276 0.002787 0.009548 0.49788 1.70821 15.14298 0.011276 0.002787 -0.009548 10.81387 1.57594 1.01395 -0.011163 0.012709 -0.005699 7.40412 1.57594 10.99043 0.011163 0.012709 0.005699 0.28432 2.03177 23.35298 0.011163 -0.012709 0.005699 3.69407 2.03177 13.37650 -0.011163 -0.012709 -0.005699 5.17357 2.33255 1.56180 -0.002546 -0.005834 0.005610 2.90930 2.33255 10.58585 0.002546 -0.005834 -0.005610 5.92462 1.27516 22.80513 0.002546 0.005834 -0.005610 8.18889 1.27516 13.78108 -0.002546 0.005834 0.005610 8.13750 0.36061 0.38086 -0.020746 0.008691 -0.001831 -0.05463 0.36061 11.76679 0.020746 0.008691 0.001831 2.96069 3.24710 23.98607 0.020746 -0.008691 0.001831 11.15282 3.24710 12.60014 -0.020746 -0.008691 -0.001831 7.78354 1.04523 6.80855 -0.009355 -0.003477 -0.005326 10.43444 1.04523 5.19582 0.009355 -0.003477 0.005326 3.31464 2.56248 17.55838 0.009355 0.003477 0.005326 0.66375 2.56248 19.17110 -0.009355 0.003477 -0.005326 2.71923 1.74915 6.81090 -0.000716 -0.010814 -0.006588 5.36364 1.74915 5.33674 0.000716 -0.010814 0.006588 8.37896 1.85856 17.55603 0.000716 0.010814 0.006588 5.73455 1.85856 19.03018 -0.000716 0.010814 -0.006588 13.03643 3.19980 4.20260 -0.005250 -0.005370 -0.010814 5.18156 3.19980 7.80177 0.005250 -0.005370 0.010814 -1.93824 0.40791 20.16433 0.005250 0.005370 0.010814 5.91663 0.40791 16.56515 -0.005250 0.005370 -0.010814 11.36262 1.35255 1.80299 0.005142 0.000328 0.010358 6.85537 1.35255 10.20138 -0.005142 0.000328 -0.010358 -0.26443 2.25516 22.56394 -0.005142 -0.000328 -0.010358 4.24282 2.25516 14.16555 0.005142 -0.000328 0.010358 10.20252 2.31557 1.25597 0.005711 0.003521 0.012717 8.01547 2.31557 10.74840 -0.005711 0.003521 -0.012717 0.89567 1.29214 23.11096 -0.005711 -0.003521 -0.012717 3.08272 1.29214 13.61853 0.005711 -0.003521 0.012717 4.65407 1.48948 1.56423 -0.007109 -0.013041 0.004462 3.42880 1.48948 10.58342 0.007109 -0.013041 -0.004462 6.44412 2.11823 22.80270 0.007109 0.013041 -0.004462 7.66938 2.11823 13.78351 -0.007109 0.013041 0.004462 5.98491 2.16522 2.09669 0.008968 -0.004873 -0.004554 2.09796 2.16522 10.05095 -0.008968 -0.004873 0.004554 5.11327 1.44249 22.27023 -0.008968 0.004873 0.004554 9.00023 1.44249 14.31598 0.008968 0.004873 -0.004554 7.86825 0.93536 1.12954 0.003360 -0.003756 0.009240 0.21463 0.93536 11.01811 -0.003360 -0.003756 -0.009240 3.22994 2.67235 23.23739 -0.003360 0.003756 -0.009240 10.88356 2.67235 13.34882 0.003360 0.003756 0.009240 3.26754 0.24313 24.35865 -0.000457 -0.012433 -0.009035 0.71085 0.24313 12.37084 0.000457 -0.012433 0.009035 7.83065 3.36458 0.00828 0.000457 0.012433 0.009035 10.38734 3.36458 11.99609 -0.000457 0.012433 -0.009035 7.19013 0.68058 7.51161 -0.001433 0.001168 0.007578 0.89274 0.68058 4.63604 0.001433 0.001168 -0.007578 3.90805 2.92713 16.85532 0.001433 -0.001168 -0.007578 10.20545 2.92713 19.73089 -0.001433 -0.001168 0.007578 8.20793 1.84366 7.23561 0.002931 0.008507 0.010971 10.01005 1.84366 4.76877 -0.002931 0.008507 -0.010971 2.89025 1.76405 17.13132 -0.002931 -0.008507 -0.010971 1.08814 1.76405 19.59816 0.002931 -0.008507 0.010971 3.04617 0.95285 7.29831 0.012928 -0.002173 0.010414 5.03671 0.95285 4.84934 -0.012928 -0.002173 -0.010414 8.05202 2.65486 17.06862 -0.012928 0.002173 -0.010414 6.06148 2.65486 19.51759 0.012928 0.002173 0.010414 1.85397 1.51996 6.40135 -0.013449 0.000920 -0.001032 6.22890 1.51996 5.74629 0.013449 0.000920 0.001032 9.24421 2.08775 17.96557 0.013449 -0.000920 0.001032 4.86929 2.08775 18.62064 -0.013449 -0.000920 -0.001032 2.74822 2.38228 3.81777 -0.001612 -0.013020 0.008247 5.33465 2.38228 8.32988 0.001612 -0.013020 -0.008247 8.34997 1.22544 20.54916 0.001612 0.013020 -0.008247 5.76354 1.22544 16.03705 -0.001612 0.013020 0.008247 7.88210 0.38054 3.68508 0.002070 0.004822 0.007258 0.20077 0.38054 8.46256 -0.002070 0.004822 -0.007258 3.21608 3.22717 20.68184 -0.002070 -0.004822 -0.007258 10.89742 3.22717 15.90437 0.002070 -0.004822 0.007258 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0202433093 eV energy without entropy= -506.0202433093 energy(sigma->0) = -506.02024331 d Force = 0.3741134E-03[ 0.177E-03, 0.571E-03] d Energy = 0.4030662E-03-0.290E-04 d Force =-0.1376435E+01[-0.138E+01,-0.138E+01] d Ewald =-0.1361257E+01-0.152E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000403 1 .order -0.000368 -0.000576 -0.000160 (g-gl).g = 0.328E-02 g.g = 0.262E-02 gl.gl = 0.404E-02 g(Force) = 0.254E-02 g(Stress)= 0.769E-04 ortho =-0.417E-03 gamma = 0.81219 trial = 0.25290 opt step = 0.35037 (harmonic = 0.35037) maximal distance =0.00289459 next E = -506.020239 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.6306273E-05 (-0.2996215E-02) number of electron 320.0000018 magnetization augmentation part 24.4739588 magnetization free energy = -0.506020255114E+03 energy without entropy= -0.506020255114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.4868206E-04 (-0.5658653E-04) number of electron 320.0000018 magnetization augmentation part 24.4742200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 1.1918 free energy = -0.506020303796E+03 energy without entropy= -0.506020303796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.5205191E-05 (-0.1078453E-05) number of electron 320.0000018 magnetization augmentation part 24.4742200 magnetization free energy = -0.506020298591E+03 energy without entropy= -0.506020298591E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3726 2 -39.3726 3 -39.7845 4 -39.7845 5 -95.8447 6 -95.8447 7 -95.8447 8 -95.8447 9 -75.4984 10 -75.4984 11 -75.4984 12 -75.4984 13 -75.4471 14 -75.4471 15 -75.4471 16 -75.4471 17 -75.4499 18 -75.4499 19 -75.4499 20 -75.4499 21 -75.4849 22 -75.4849 23 -75.4849 24 -75.4849 25 -75.5438 26 -75.5438 27 -75.5438 28 -75.5438 29 -75.3734 30 -75.3734 31 -75.3734 32 -75.3734 33 -75.6988 34 -75.6988 35 -75.6988 36 -75.6988 37 -76.0629 38 -76.0629 39 -76.0629 40 -76.0629 41 -75.7127 42 -75.7127 43 -75.7127 44 -75.7127 45 -75.7754 46 -75.7754 47 -75.7754 48 -75.7754 49 -39.0962 50 -39.0962 51 -39.0962 52 -39.0962 53 -39.0338 54 -39.0338 55 -39.0338 56 -39.0338 57 -38.8103 58 -38.8103 59 -38.8103 60 -38.8103 61 -38.9752 62 -38.9752 63 -38.9752 64 -38.9752 65 -39.3354 66 -39.3354 67 -39.3354 68 -39.3354 69 -39.2756 70 -39.2756 71 -39.2756 72 -39.2756 73 -39.4974 74 -39.4974 75 -39.4974 76 -39.4974 77 -39.1935 78 -39.1935 79 -39.1935 80 -39.1935 81 -39.0961 82 -39.0961 83 -39.0961 84 -39.0961 85 -39.2846 86 -39.2846 87 -39.2846 88 -39.2846 89 -39.3088 90 -39.3088 91 -39.3088 92 -39.3088 93 -39.2013 94 -39.2014 95 -39.2013 96 -39.2014 E-fermi : -1.4615 XC(G=0): -8.1272 alpha+bet : -6.4944 Fermi energy: -1.4615088054 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1766 2.00000 2 -24.1757 2.00000 3 -24.1749 2.00000 4 -24.1740 2.00000 5 -20.8641 2.00000 6 -20.8611 2.00000 7 -20.6844 2.00000 8 -20.6757 2.00000 9 -20.5398 2.00000 10 -20.5374 2.00000 11 -20.4193 2.00000 12 -20.4136 2.00000 13 -20.4055 2.00000 14 -20.3980 2.00000 15 -20.3492 2.00000 16 -20.3191 2.00000 17 -20.3108 2.00000 18 -20.3070 2.00000 19 -20.2996 2.00000 20 -20.2843 2.00000 21 -20.2277 2.00000 22 -20.2249 2.00000 23 -20.2221 2.00000 24 -20.2199 2.00000 25 -20.1455 2.00000 26 -20.1326 2.00000 27 -20.0702 2.00000 28 -20.0654 2.00000 29 -19.9449 2.00000 30 -19.9444 2.00000 31 -19.9399 2.00000 32 -19.9389 2.00000 33 -19.8841 2.00000 34 -19.8830 2.00000 35 -19.8765 2.00000 36 -19.8764 2.00000 37 -19.8372 2.00000 38 -19.8240 2.00000 39 -19.8060 2.00000 40 -19.7950 2.00000 41 -10.0986 2.00000 42 -10.0665 2.00000 43 -10.0509 2.00000 44 -10.0170 2.00000 45 -8.9065 2.00000 46 -8.8957 2.00000 47 -8.8050 2.00000 48 -8.7866 2.00000 49 -8.7523 2.00000 50 -8.7518 2.00000 51 -8.7055 2.00000 52 -8.6961 2.00000 53 -8.5706 2.00000 54 -8.5683 2.00000 55 -8.5572 2.00000 56 -8.5448 2.00000 57 -8.5142 2.00000 58 -8.5067 2.00000 59 -8.4304 2.00000 60 -8.4009 2.00000 61 -8.2839 2.00000 62 -8.2798 2.00000 63 -8.2691 2.00000 64 -8.2478 2.00000 65 -8.1035 2.00000 66 -8.0952 2.00000 67 -8.0581 2.00000 68 -8.0444 2.00000 69 -7.3591 2.00000 70 -7.3370 2.00000 71 -7.3233 2.00000 72 -7.3135 2.00000 73 -7.1606 2.00000 74 -7.0994 2.00000 75 -7.0076 2.00000 76 -6.9368 2.00000 77 -6.7906 2.00000 78 -6.7837 2.00000 79 -6.6821 2.00000 80 -6.6754 2.00000 81 -6.2660 2.00000 82 -6.2522 2.00000 83 -6.1936 2.00000 84 -6.1907 2.00000 85 -5.7242 2.00000 86 -5.7092 2.00000 87 -5.5626 2.00000 88 -5.5440 2.00000 89 -5.3461 2.00000 90 -5.3453 2.00000 91 -5.1741 2.00000 92 -5.1319 2.00000 93 -5.0655 2.00000 94 -5.0519 2.00000 95 -5.0071 2.00000 96 -4.9494 2.00000 97 -4.9418 2.00000 98 -4.9413 2.00000 99 -4.9319 2.00000 100 -4.8409 2.00000 101 -4.7648 2.00000 102 -4.7637 2.00000 103 -4.5883 2.00000 104 -4.5805 2.00000 105 -3.9806 2.00000 106 -3.9728 2.00000 107 -3.9530 2.00000 108 -3.9447 2.00000 109 -3.9208 2.00000 110 -3.9127 2.00000 111 -3.8898 2.00000 112 -3.8632 2.00000 113 -3.8036 2.00000 114 -3.7868 2.00000 115 -3.7169 2.00000 116 -3.6657 2.00000 117 -3.6016 2.00000 118 -3.5892 2.00000 119 -3.5871 2.00000 120 -3.5864 2.00000 121 -3.5483 2.00000 122 -3.5381 2.00000 123 -3.5350 2.00000 124 -3.5292 2.00000 125 -3.3842 2.00000 126 -3.3765 2.00000 127 -3.3638 2.00000 128 -3.3605 2.00000 129 -3.0479 2.00000 130 -3.0471 2.00000 131 -2.7380 2.00000 132 -2.7341 2.00000 133 -2.6706 2.00000 134 -2.6552 2.00000 135 -2.6297 2.00000 136 -2.6171 2.00000 137 -2.5281 2.00000 138 -2.4965 2.00000 139 -2.4790 2.00000 140 -2.4696 2.00000 141 -2.4352 2.00000 142 -2.3734 2.00000 143 -2.3081 2.00000 144 -2.2835 2.00000 145 -2.1423 2.00000 146 -2.1323 2.00000 147 -2.0213 2.00000 148 -2.0028 2.00000 149 -1.8950 2.00000 150 -1.8926 2.00000 151 -1.8867 2.00000 152 -1.8806 2.00000 153 -1.8591 2.00000 154 -1.8582 2.00000 155 -1.8532 2.00000 156 -1.8530 2.00000 157 -1.8126 2.00000 158 -1.7762 2.00000 159 -1.7366 2.00000 160 -1.7100 2.00000 161 3.4991 0.00000 162 3.8954 0.00000 163 3.9708 0.00000 164 4.7866 0.00000 165 5.2491 0.00000 166 5.9800 0.00000 167 6.3954 0.00000 168 6.5578 0.00000 169 6.6082 0.00000 170 6.7575 0.00000 171 6.8024 0.00000 172 6.9137 0.00000 173 6.9193 0.00000 174 6.9765 0.00000 175 7.0545 0.00000 176 7.0710 0.00000 177 7.1557 0.00000 178 7.2095 0.00000 179 7.3145 0.00000 180 7.4825 0.00000 181 7.5396 0.00000 182 7.5935 0.00000 183 7.6478 0.00000 184 7.7011 0.00000 185 7.7852 0.00000 186 7.8427 0.00000 187 7.8566 0.00000 188 7.9917 0.00000 189 8.1107 0.00000 190 8.1642 0.00000 191 8.2407 0.00000 192 8.2503 0.00000 193 8.3528 0.00000 194 8.3857 0.00000 195 8.5404 0.00000 196 8.5691 0.00000 197 8.6505 0.00000 198 8.7105 0.00000 199 8.7254 0.00000 200 8.7994 0.00000 201 8.8554 0.00000 202 8.8920 0.00000 203 8.9620 0.00000 204 9.0275 0.00000 205 9.0784 0.00000 206 9.1078 0.00000 207 9.1170 0.00000 208 9.2154 0.00000 209 9.3301 0.00000 210 9.3399 0.00000 211 9.3494 0.00000 212 9.3763 0.00000 213 9.5829 0.00000 214 9.7421 0.00000 215 9.7524 0.00000 216 9.8219 0.00000 217 9.8919 0.00000 218 9.9353 0.00000 219 9.9758 0.00000 220 10.1298 0.00000 221 10.1457 0.00000 222 10.1817 0.00000 223 10.2329 0.00000 224 10.2559 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.1719 2.00000 2 -24.1711 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18.62054 -0.012438 -0.002182 -0.000562 2.74811 2.38221 3.81772 -0.001283 -0.013075 0.009935 5.33421 2.38221 8.33024 0.001283 -0.013075 -0.009935 8.34908 1.22530 20.54999 0.001283 0.013075 -0.009935 5.76298 1.22530 16.03747 -0.001283 0.013075 0.009935 7.88190 0.38056 3.68485 0.002164 0.004612 0.008920 0.20042 0.38056 8.46311 -0.002164 0.004612 -0.008920 3.21529 3.22695 20.68287 -0.002164 -0.004612 -0.008920 10.89677 3.22695 15.90460 0.002164 -0.004612 0.008920 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0202985910 eV energy without entropy= -506.0202985910 energy(sigma->0) = -506.02029859 d Force = 0.5442560E-04[ 0.405E-04, 0.683E-04] d Energy = 0.5528166E-04-0.856E-06 d Force =-0.5308408E+00[-0.531E+00,-0.531E+00] d Ewald =-0.5249271E+00-0.591E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2131767E-03 (-0.1181466E-01) number of electron 320.0000020 magnetization augmentation part 24.4748275 magnetization free energy = -0.506020090619E+03 energy without entropy= -0.506020090619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1802857E-03 (-0.2161546E-03) number of electron 320.0000020 magnetization augmentation part 24.4753831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2045 1.2045 free energy = -0.506020270905E+03 energy without entropy= -0.506020270905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2188170E-04 (-0.4777459E-05) number of electron 320.0000020 magnetization augmentation part 24.4762697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 1.0174 2.0628 free energy = -0.506020249023E+03 energy without entropy= -0.506020249023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3682013E-05 (-0.2268746E-05) number of electron 320.0000020 magnetization augmentation part 24.4762697 magnetization free energy = -0.506020245341E+03 energy without entropy= -0.506020245341E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3734 2 -39.3734 3 -39.7849 4 -39.7849 5 -95.8431 6 -95.8431 7 -95.8431 8 -95.8431 9 -75.4986 10 -75.4986 11 -75.4986 12 -75.4986 13 -75.4439 14 -75.4439 15 -75.4439 16 -75.4439 17 -75.4497 18 -75.4497 19 -75.4497 20 -75.4497 21 -75.4844 22 -75.4844 23 -75.4844 24 -75.4844 25 -75.5443 26 -75.5443 27 -75.5443 28 -75.5443 29 -75.3742 30 -75.3742 31 -75.3742 32 -75.3742 33 -75.7004 34 -75.7004 35 -75.7004 36 -75.7004 37 -76.0633 38 -76.0633 39 -76.0633 40 -76.0633 41 -75.7098 42 -75.7098 43 -75.7098 44 -75.7098 45 -75.7746 46 -75.7746 47 -75.7746 48 -75.7746 49 -39.0919 50 -39.0919 51 -39.0919 52 -39.0919 53 -39.0386 54 -39.0386 55 -39.0386 56 -39.0386 57 -38.8119 58 -38.8119 59 -38.8119 60 -38.8119 61 -38.9773 62 -38.9772 63 -38.9773 64 -38.9772 65 -39.3372 66 -39.3372 67 -39.3372 68 -39.3372 69 -39.2775 70 -39.2775 71 -39.2775 72 -39.2775 73 -39.5001 74 -39.5001 75 -39.5001 76 -39.5001 77 -39.1926 78 -39.1927 79 -39.1926 80 -39.1927 81 -39.0947 82 -39.0947 83 -39.0947 84 -39.0947 85 -39.2793 86 -39.2793 87 -39.2793 88 -39.2793 89 -39.3081 90 -39.3082 91 -39.3081 92 -39.3082 93 -39.1995 94 -39.1995 95 -39.1995 96 -39.1995 E-fermi : -1.4624 XC(G=0): -8.1273 alpha+bet : -6.4948 Fermi energy: -1.4623604528 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0.000000 -2.05327 0.00000 12.29282 0.000000 0.000000 0.000000 4.04061 3.17257 6.07429 -0.000000 -0.031894 0.000000 7.05459 0.43454 18.29499 0.000000 0.031894 -0.000000 8.30477 3.22206 2.90834 0.012387 -0.005205 0.013291 9.91094 3.22206 9.09599 -0.012387 -0.005205 -0.013291 2.79043 0.38505 21.46094 -0.012387 0.005205 -0.013291 1.18426 0.38505 15.27329 0.012387 0.005205 0.013291 2.23095 0.68096 3.28628 -0.000367 0.019885 0.015997 5.85027 0.68096 8.86230 0.000367 0.019885 -0.015997 8.86425 2.92615 21.08300 0.000367 -0.019885 -0.015997 5.24493 2.92615 15.50698 -0.000367 -0.019885 0.015997 9.32513 3.17036 3.98624 -0.009894 -0.003466 0.000009 8.89059 3.17036 8.01810 0.009894 -0.003466 -0.000009 1.77008 0.43675 20.38304 0.009894 0.003466 -0.000009 2.20462 0.43675 16.35118 -0.009894 0.003466 0.000009 8.95860 3.53782 1.59337 -0.007686 -0.005118 -0.010180 9.25712 3.53782 10.41097 0.007686 -0.005118 0.010180 2.13661 0.06929 22.77591 0.007686 0.005118 0.010180 1.83808 0.06929 13.95831 -0.007686 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0.001795 0.013628 8.20708 1.84250 7.23681 0.000305 0.011330 0.009758 10.00863 1.84250 4.76753 -0.000305 0.011330 -0.009758 2.88812 1.76461 17.13247 -0.000305 -0.011330 -0.009758 1.08657 1.76461 19.60176 0.000305 -0.011330 0.009758 3.04431 0.95186 7.29755 0.018311 -0.006236 0.014961 5.03691 0.95186 4.85103 -0.018311 -0.006236 -0.014961 8.05089 2.65525 17.07173 -0.018311 0.006236 -0.014961 6.05829 2.65525 19.51825 0.018311 0.006236 0.014961 1.85300 1.51848 6.39966 -0.010770 0.004704 -0.000058 6.22822 1.51848 5.74892 0.010770 0.004704 0.000058 9.24220 2.08863 17.96963 0.010770 -0.004704 0.000058 4.86698 2.08863 18.62036 -0.010770 -0.004704 -0.000058 2.74789 2.38208 3.81762 -0.000661 -0.013261 0.013343 5.33333 2.38208 8.33096 0.000661 -0.013261 -0.013343 8.34731 1.22503 20.55166 0.000661 0.013261 -0.013343 5.76187 1.22503 16.03832 -0.000661 0.013261 0.013343 7.88151 0.38061 3.68437 0.002298 0.004498 0.012090 0.19972 0.38061 8.46421 -0.002298 0.004498 -0.012090 3.21369 3.22650 20.68491 -0.002298 -0.004498 -0.012090 10.89549 3.22650 15.90507 0.002298 -0.004498 0.012090 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0202453414 eV energy without entropy= -506.0202453414 energy(sigma->0) = -506.02024534 d Force =-0.3789664E-04[-0.157E-03, 0.811E-04] d Energy =-0.5324957E-04 0.154E-04 d Force =-0.1062293E+01[-0.106E+01,-0.106E+01] d Ewald =-0.1050297E+01-0.120E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.2620527E-04 (-0.6308886E-02) number of electron 320.0000018 magnetization augmentation part 24.4760788 magnetization free energy = -0.506020222818E+03 energy without entropy= -0.506020222818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.9496633E-04 (-0.1172419E-03) number of electron 320.0000018 magnetization augmentation part 24.4755726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1742 1.1742 free energy = -0.506020317784E+03 energy without entropy= -0.506020317784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1267503E-04 (-0.2369232E-05) number of electron 320.0000018 magnetization augmentation part 24.4749447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5609 1.0139 2.1079 free energy = -0.506020305109E+03 energy without entropy= -0.506020305109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.1386554E-05 (-0.1446399E-05) number of electron 320.0000018 magnetization augmentation part 24.4749447 magnetization free energy = -0.506020303723E+03 energy without entropy= -0.506020303723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3736 2 -39.3736 3 -39.7840 4 -39.7840 5 -95.8445 6 -95.8445 7 -95.8445 8 -95.8445 9 -75.4983 10 -75.4983 11 -75.4983 12 -75.4983 13 -75.4458 14 -75.4458 15 -75.4458 16 -75.4458 17 -75.4500 18 -75.4500 19 -75.4500 20 -75.4500 21 -75.4849 22 -75.4849 23 -75.4849 24 -75.4849 25 -75.5438 26 -75.5438 27 -75.5438 28 -75.5438 29 -75.3738 30 -75.3738 31 -75.3738 32 -75.3738 33 -75.6999 34 -75.7000 35 -75.6999 36 -75.7000 37 -76.0623 38 -76.0623 39 -76.0623 40 -76.0623 41 -75.7106 42 -75.7106 43 -75.7106 44 -75.7106 45 -75.7746 46 -75.7746 47 -75.7746 48 -75.7746 49 -39.0953 50 -39.0953 51 -39.0953 52 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-.849E+01 -.464E+02 -.409E+02 0.699E+00 0.638E+01 0.456E+01 -.730E-04 0.217E-05 0.155E-03 ----------------------------------------------------------------------------------------------- 0.453E-04 0.323E-04 -.366E-05 -.194E-12 0.128E-12 0.000E+00 -.133E-14 0.000E+00 0.000E+00 -.129E-09 -.394E-09 0.955E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.05277 0.00000 12.29190 0.000000 0.000000 0.000000 4.04101 3.17262 6.07406 -0.000000 -0.028292 0.000000 7.05564 0.43478 18.29407 0.000000 0.028292 -0.000000 8.30527 3.22239 2.90858 0.005133 -0.001758 0.004443 9.91154 3.22239 9.09578 -0.005133 -0.001758 -0.004443 2.79138 0.38501 21.45956 -0.005133 0.001758 -0.004443 1.18511 0.38501 15.27236 0.005133 0.001758 0.004443 2.23115 0.68128 3.28618 0.008380 0.009413 0.014666 5.85088 0.68128 8.86194 -0.008380 0.009413 -0.014666 8.86550 2.92612 21.08196 -0.008380 -0.009413 -0.014666 5.24578 2.92612 15.50619 0.008380 -0.009413 0.014666 9.32561 3.17065 3.98644 -0.010655 -0.002329 -0.000115 8.89120 3.17065 8.01792 0.010655 -0.002329 0.000115 1.77104 0.43675 20.38170 0.010655 0.002329 0.000115 2.20545 0.43675 16.35022 -0.010655 0.002329 -0.000115 8.95918 3.53819 1.59338 -0.011021 -0.006987 -0.001604 9.25764 3.53819 10.41098 0.011021 -0.006987 0.001604 2.13747 0.06921 22.77476 0.011021 0.006987 0.001604 1.83902 0.06921 13.95716 -0.011021 0.006987 -0.001604 7.61729 1.89927 2.78044 0.007949 -0.010805 -0.012577 10.59953 1.89927 9.22392 -0.007949 -0.010805 0.012577 3.47936 1.70813 21.58770 -0.007949 0.010805 0.012577 0.49713 1.70813 15.14422 0.007949 0.010805 -0.012577 10.81301 1.57608 1.01385 0.003596 -0.002546 0.000692 7.40381 1.57608 10.99050 -0.003596 -0.002546 -0.000692 0.28364 2.03132 23.35429 -0.003596 0.002546 -0.000692 3.69285 2.03132 13.37763 0.003596 0.002546 0.000692 5.17357 2.33190 1.56138 -0.004293 -0.002282 0.000204 2.90846 2.33190 10.58675 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1.35231 1.80302 -0.002409 0.003974 0.001049 6.85482 1.35231 10.20133 0.002409 0.003974 -0.001049 -0.26534 2.25509 22.56512 0.002409 -0.003974 -0.001049 4.24183 2.25509 14.16680 -0.002409 -0.003974 0.001049 10.20175 2.31528 1.25588 -0.002883 0.014792 0.017289 8.01507 2.31528 10.74847 0.002883 0.014792 -0.017289 0.89490 1.29213 23.11225 0.002883 -0.014792 -0.017289 3.08159 1.29213 13.61967 -0.002883 -0.014792 0.017289 4.65378 1.48913 1.56404 -0.008686 -0.016716 0.004649 3.42824 1.48913 10.58408 0.008686 -0.016716 -0.004649 6.44287 2.11827 22.80410 0.008686 0.016716 -0.004649 7.66841 2.11827 13.78405 -0.008686 0.016716 0.004649 5.98486 2.16451 2.09608 0.013537 -0.006187 -0.000895 2.09716 2.16451 10.05204 -0.013537 -0.006187 0.000895 5.11179 1.44289 22.27205 -0.013537 0.006187 0.000895 8.99949 1.44289 14.31610 0.013537 0.006187 -0.000895 7.86782 0.93480 1.12879 0.005443 -0.005964 0.006435 0.21421 0.93480 11.01933 -0.005443 -0.005964 -0.006435 3.22883 2.67260 23.23935 -0.005443 0.005964 -0.006435 10.88245 2.67260 13.34880 0.005443 0.005964 0.006435 3.26622 0.24304 24.35972 -0.001989 -0.013640 -0.011750 0.71027 0.24304 12.37220 0.001989 -0.013640 0.011750 7.83043 3.36436 0.00842 0.001989 0.013640 0.011750 10.38639 3.36436 11.99594 -0.001989 0.013640 -0.011750 7.19003 0.67980 7.51218 -0.005481 -0.000459 0.010355 0.89199 0.67980 4.63595 0.005481 -0.000459 -0.010355 3.90662 2.92761 16.85596 0.005481 0.000459 -0.010355 10.20466 2.92761 19.73219 -0.005481 0.000459 0.010355 8.20750 1.84307 7.23623 0.001510 0.010096 0.010500 10.00932 1.84307 4.76813 -0.001510 0.010096 -0.010500 2.88916 1.76434 17.13191 -0.001510 -0.010096 -0.010500 1.08733 1.76434 19.60001 0.001510 -0.010096 0.010500 3.04521 0.95234 7.29792 0.015705 -0.004806 0.012445 5.03681 0.95234 4.85021 -0.015705 -0.004806 -0.012445 8.05144 2.65506 17.07022 -0.015705 0.004806 -0.012445 6.05984 2.65506 19.51793 0.015705 0.004806 0.012445 1.85348 1.51920 6.40048 -0.011961 0.002688 -0.000844 6.22855 1.51920 5.74765 0.011961 0.002688 0.000844 9.24318 2.08820 17.96766 0.011961 -0.002688 0.000844 4.86810 2.08820 18.62049 -0.011961 -0.002688 -0.000844 2.74805 2.38217 3.81769 -0.001076 -0.013186 0.010930 5.33397 2.38217 8.33044 0.001076 -0.013186 -0.010930 8.34860 1.22523 20.55045 0.001076 0.013186 -0.010930 5.76268 1.22523 16.03770 -0.001076 0.013186 0.010930 7.88180 0.38058 3.68472 0.002159 0.004642 0.009800 0.20023 0.38058 8.46341 -0.002159 0.004642 -0.009800 3.21486 3.22683 20.68342 -0.002159 -0.004642 -0.009800 10.89643 3.22683 15.90473 0.002159 -0.004642 0.009800 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0203037229 eV energy without entropy= -506.0203037229 energy(sigma->0) = -506.02030372 d Force = 0.4138650E-04[-0.316E-04, 0.114E-03] d Energy = 0.5838148E-04-0.170E-04 d Force = 0.7744701E+00[ 0.774E+00, 0.775E+00] d Ewald = 0.7657624E+00 0.871E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2407755E-03 (-0.2704966E-02) number of electron 320.0000019 magnetization augmentation part 24.4745739 magnetization free energy = -0.506020545885E+03 energy without entropy= -0.506020545885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.4332899E-04 (-0.5008380E-04) number of electron 320.0000019 magnetization augmentation part 24.4746030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0293 1.0293 free energy = -0.506020589214E+03 energy without entropy= -0.506020589214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5353515E-05 (-0.1051389E-05) number of electron 320.0000019 magnetization augmentation part 24.4746030 magnetization free energy = -0.506020583860E+03 energy without entropy= -0.506020583860E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3737 2 -39.3737 3 -39.7842 4 -39.7842 5 -95.8448 6 -95.8448 7 -95.8448 8 -95.8448 9 -75.4984 10 -75.4984 11 -75.4984 12 -75.4984 13 -75.4474 14 -75.4474 15 -75.4474 16 -75.4474 17 -75.4515 18 -75.4515 19 -75.4515 20 -75.4515 21 -75.4845 22 -75.4845 23 -75.4845 24 -75.4845 25 -75.5439 26 -75.5439 27 -75.5439 28 -75.5439 29 -75.3732 30 -75.3732 31 -75.3732 32 -75.3732 33 -75.6993 34 -75.6993 35 -75.6993 36 -75.6993 37 -76.0620 38 -76.0620 39 -76.0620 40 -76.0620 41 -75.7101 42 -75.7101 43 -75.7101 44 -75.7101 45 -75.7741 46 -75.7741 47 -75.7741 48 -75.7741 49 -39.0946 50 -39.0945 51 -39.0946 52 -39.0945 53 -39.0338 54 -39.0338 55 -39.0338 56 -39.0338 57 -38.8088 58 -38.8088 59 -38.8088 60 -38.8088 61 -38.9742 62 -38.9741 63 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177 7.1580 0.00000 178 7.2119 0.00000 179 7.3165 0.00000 180 7.4847 0.00000 181 7.5421 0.00000 182 7.5957 0.00000 183 7.6485 0.00000 184 7.7025 0.00000 185 7.7862 0.00000 186 7.8448 0.00000 187 7.8575 0.00000 188 7.9936 0.00000 189 8.1122 0.00000 190 8.1650 0.00000 191 8.2413 0.00000 192 8.2512 0.00000 193 8.3540 0.00000 194 8.3868 0.00000 195 8.5410 0.00000 196 8.5696 0.00000 197 8.6514 0.00000 198 8.7108 0.00000 199 8.7254 0.00000 200 8.7994 0.00000 201 8.8568 0.00000 202 8.8917 0.00000 203 8.9622 0.00000 204 9.0274 0.00000 205 9.0798 0.00000 206 9.1077 0.00000 207 9.1170 0.00000 208 9.2171 0.00000 209 9.3293 0.00000 210 9.3388 0.00000 211 9.3508 0.00000 212 9.3765 0.00000 213 9.5845 0.00000 214 9.7428 0.00000 215 9.7516 0.00000 216 9.8224 0.00000 217 9.8916 0.00000 218 9.9357 0.00000 219 9.9757 0.00000 220 10.1310 0.00000 221 10.1472 0.00000 222 10.1812 0.00000 223 10.2340 0.00000 224 10.2555 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.1744 2.00000 2 -24.1736 2.00000 3 -24.1730 2.00000 4 -24.1720 2.00000 5 -20.8341 2.00000 6 -20.8333 2.00000 7 -20.7104 2.00000 8 -20.7065 2.00000 9 -20.5326 2.00000 10 -20.5275 2.00000 11 -20.4961 2.00000 12 -20.4643 2.00000 13 -20.4566 2.00000 14 -20.4114 2.00000 15 -20.3667 2.00000 16 -20.3561 2.00000 17 -20.3298 2.00000 18 -20.3146 2.00000 19 -20.3091 2.00000 20 -20.2923 2.00000 21 -20.2739 2.00000 22 -20.2494 2.00000 23 -20.2166 2.00000 24 -20.2093 2.00000 25 -20.1805 2.00000 26 -20.1338 2.00000 27 -20.1321 2.00000 28 -20.0882 2.00000 29 -19.9327 2.00000 30 -19.9206 2.00000 31 -19.9189 2.00000 32 -19.9074 2.00000 33 -19.8918 2.00000 34 -19.8800 2.00000 35 -19.8684 2.00000 36 -19.8594 2.00000 37 -19.7702 2.00000 38 -19.7421 2.00000 39 -19.7027 2.00000 40 -19.6859 2.00000 41 -10.3002 2.00000 42 -10.2540 2.00000 43 -10.2202 2.00000 44 -10.1694 2.00000 45 -8.8772 2.00000 46 -8.8609 2.00000 47 -8.7653 2.00000 48 -8.7410 2.00000 49 -8.7012 2.00000 50 -8.6539 2.00000 51 -8.5988 2.00000 52 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----------------------------------------------------------------------------------------------- 0.453E-04 0.323E-04 -.367E-05 -.341E-12 -.462E-12 0.192E-12 -.500E-14 0.178E-13 0.178E-14 -.378E-09 0.295E-10 0.721E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.05312 0.00000 12.29223 0.000000 0.000000 0.000000 4.04072 3.17231 6.07406 -0.000000 -0.027075 0.000000 7.05488 0.43506 18.29423 0.000000 0.027075 -0.000000 8.30500 3.22231 2.90840 -0.004094 -0.004740 0.004397 9.91101 3.22231 9.09561 0.004094 -0.004740 -0.004397 2.79060 0.38506 21.45989 0.004094 0.004740 -0.004397 1.18460 0.38506 15.27268 -0.004094 0.004740 0.004397 2.23111 0.68127 3.28637 0.006324 0.009196 0.013226 5.85033 0.68127 8.86175 -0.006324 0.009196 -0.013226 8.86449 2.92610 21.08193 -0.006324 -0.009196 -0.013226 5.24527 2.92610 15.50654 0.006324 -0.009196 0.013226 9.32512 3.17057 3.98619 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0.001594 -0.26596 2.25508 22.56538 0.003746 -0.004361 0.001594 4.24116 2.25508 14.16719 -0.003746 -0.004361 -0.001594 10.20126 2.31541 1.25596 -0.000164 0.010923 0.015101 8.01475 2.31541 10.74805 0.000164 0.010923 -0.015101 0.89434 1.29196 23.11233 0.000164 -0.010923 -0.015101 3.08085 1.29196 13.62024 -0.000164 -0.010923 0.015101 4.65348 1.48879 1.56395 -0.004827 -0.010667 0.004531 3.42797 1.48879 10.58417 0.004827 -0.010667 -0.004531 6.44213 2.11859 22.80434 0.004827 0.010667 -0.004531 7.66764 2.11859 13.78413 -0.004827 0.010667 0.004531 5.98496 2.16416 2.09570 0.009363 -0.005439 -0.003130 2.09648 2.16416 10.05242 -0.009363 -0.005439 0.003130 5.11064 1.44321 22.27260 -0.009363 0.005439 0.003130 8.99912 1.44321 14.31587 0.009363 0.005439 -0.003130 7.86762 0.93448 1.12844 0.001503 -0.002278 0.009972 0.21382 0.93448 11.01969 -0.001503 -0.002278 -0.009972 3.22798 2.67290 23.23986 -0.001503 0.002278 -0.009972 10.88178 2.67290 13.34861 0.001503 0.002278 0.009972 3.26531 0.24282 24.35973 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18.62013 -0.011897 -0.001900 -0.000160 2.74790 2.38202 3.81773 -0.001897 -0.014120 0.007844 5.33355 2.38202 8.33039 0.001897 -0.014120 -0.007844 8.34771 1.22535 20.55057 0.001897 0.014120 -0.007844 5.76206 1.22535 16.03790 -0.001897 0.014120 0.007844 7.88159 0.38067 3.68455 0.001312 0.005500 0.006520 0.19986 0.38067 8.46357 -0.001312 0.005500 -0.006520 3.21402 3.22671 20.68374 -0.001312 -0.005500 -0.006520 10.89575 3.22671 15.90473 0.001312 -0.005500 0.006520 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0205838604 eV energy without entropy= -506.0205838604 energy(sigma->0) = -506.02058386 d Force = 0.2792584E-03[ 0.233E-03, 0.326E-03] d Energy = 0.2801375E-03-0.879E-06 d Force =-0.1713602E+00[-0.172E+00,-0.171E+00] d Ewald =-0.2163386E+00 0.450E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000280 1 .order -0.000283 -0.000328 -0.000239 (g-gl).g = 0.659E-03 g.g = 0.113E-02 gl.gl = 0.262E-02 g(Force) = 0.110E-02 g(Stress)= 0.374E-04 ortho = 0.102E-03 gamma = 0.25210 trial = 0.28295 opt step = 1.04188 (harmonic = 1.04188) maximal distance =0.00221233 next E = -506.020907 (d E = -0.00060) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5914085E-04 (-0.1940061E-01) number of electron 320.0000021 magnetization augmentation part 24.4740484 magnetization free energy = -0.506020648355E+03 energy without entropy= -0.506020648355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.3066340E-03 (-0.3554397E-03) number of electron 320.0000021 magnetization augmentation part 24.4739537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 1.0500 free energy = -0.506020954989E+03 energy without entropy= -0.506020954989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3331692E-04 (-0.8214512E-05) number of electron 320.0000021 magnetization augmentation part 24.4749916 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 1.0275 1.9447 free energy = -0.506020921672E+03 energy without entropy= -0.506020921672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6781407E-05 (-0.3905192E-05) number of electron 320.0000021 magnetization augmentation part 24.4749916 magnetization free energy = -0.506020914890E+03 energy without entropy= -0.506020914890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3747 2 -39.3747 3 -39.7851 4 -39.7851 5 -95.8457 6 -95.8457 7 -95.8457 8 -95.8457 9 -75.4984 10 -75.4984 11 -75.4984 12 -75.4984 13 -75.4518 14 -75.4518 15 -75.4518 16 -75.4518 17 -75.4547 18 -75.4547 19 -75.4547 20 -75.4547 21 -75.4831 22 -75.4831 23 -75.4831 24 -75.4831 25 -75.5435 26 -75.5435 27 -75.5435 28 -75.5435 29 -75.3716 30 -75.3716 31 -75.3716 32 -75.3716 33 -75.6980 34 -75.6980 35 -75.6980 36 -75.6980 37 -76.0601 38 -76.0601 39 -76.0601 40 -76.0601 41 -75.7080 42 -75.7080 43 -75.7080 44 -75.7080 45 -75.7730 46 -75.7730 47 -75.7730 48 -75.7730 49 -39.0920 50 -39.0920 51 -39.0920 52 -39.0920 53 -39.0298 54 -39.0298 55 -39.0298 56 -39.0298 57 -38.8028 58 -38.8028 59 -38.8028 60 -38.8028 61 -38.9686 62 -38.9685 63 -38.9686 64 -38.9685 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----------------------------------------------------------------------------------------------- 0.453E-04 0.323E-04 -.369E-05 0.254E-12 0.163E-12 0.178E-12 -.433E-14 0.711E-14 -.533E-14 0.174E-09 0.231E-09 0.841E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 -2.05408 0.00000 12.29311 0.000000 0.000000 -0.000000 4.03994 3.17148 6.07405 -0.000000 -0.024526 0.000000 7.05285 0.43582 18.29466 0.000000 0.024526 -0.000000 8.30427 3.22209 2.90793 -0.030613 -0.013423 0.003539 9.90958 3.22209 9.09517 0.030613 -0.013423 -0.003539 2.78852 0.38521 21.46078 0.030613 0.013423 -0.003539 1.18322 0.38521 15.27354 -0.030613 0.013423 0.003539 2.23102 0.68123 3.28687 0.000364 0.007476 0.008572 5.84886 0.68123 8.86124 -0.000364 0.007476 -0.008572 8.86177 2.92607 21.08184 -0.000364 -0.007476 -0.008572 5.24393 2.92607 15.50748 0.000364 -0.007476 0.008572 9.32378 3.17038 3.98554 0.019944 -0.007231 0.022995 8.89007 3.17038 8.01756 -0.019944 -0.007231 -0.022995 1.76901 0.43692 20.38317 -0.019944 0.007231 -0.022995 2.20272 0.43692 16.35115 0.019944 0.007231 0.022995 8.95724 3.53760 1.59288 0.005948 0.003831 -0.020329 9.25660 3.53760 10.41022 -0.005948 0.003831 0.020329 2.13555 0.06971 22.77583 -0.005948 -0.003831 0.020329 1.83619 0.06971 13.95849 0.005948 -0.003831 -0.020329 7.61670 1.89856 2.77942 0.005625 -0.001548 -0.008686 10.59715 1.89856 9.22368 -0.005625 -0.001548 0.008686 3.47609 1.70874 21.58929 -0.005625 0.001548 0.008686 0.49564 1.70874 15.14503 0.005625 0.001548 -0.008686 10.81136 1.57638 1.01328 0.001535 0.006386 0.015141 7.40249 1.57638 10.98983 -0.001535 0.006386 -0.015141 0.28143 2.03092 23.35543 -0.001535 -0.006386 -0.015141 3.69030 2.03092 13.37889 0.001535 -0.006386 0.015141 5.17314 2.33094 1.56041 -0.004832 -0.022892 0.010468 2.90674 2.33094 10.58770 0.004832 -0.022892 -0.010468 5.91965 1.27637 22.80831 0.004832 0.022892 -0.010468 8.18605 1.27637 13.78101 -0.004832 0.022892 0.010468 8.13563 0.36066 0.37781 0.014260 -0.007996 -0.005963 -0.05575 0.36066 11.77030 -0.014260 -0.007996 0.005963 2.95716 3.24664 23.99091 -0.014260 0.007996 0.005963 11.14854 3.24664 12.59841 0.014260 0.007996 -0.005963 7.78011 1.04467 6.80846 0.012624 0.023289 0.025928 10.43373 1.04467 5.19464 -0.012624 0.023289 -0.025928 3.31268 2.56263 17.56025 -0.012624 -0.023289 -0.025928 0.65906 2.56263 19.17407 0.012624 -0.023289 0.025928 2.71693 1.74731 6.80852 0.011786 -0.024624 0.008941 5.36296 1.74731 5.33958 -0.011786 -0.024624 -0.008941 8.37586 1.85999 17.56019 -0.011786 0.024624 -0.008941 5.72984 1.85999 19.02913 0.011786 0.024624 0.008941 13.03462 3.19944 4.20000 0.003296 -0.004114 0.012112 5.17923 3.19944 7.80311 -0.003296 -0.004114 -0.012112 -1.94183 0.40786 20.16871 -0.003296 0.004114 -0.012112 5.91356 0.40786 16.56561 0.003296 0.004114 0.012112 11.36041 1.35225 1.80263 -0.007534 0.005566 -0.008367 6.85344 1.35225 10.20047 0.007534 0.005566 0.008367 -0.26762 2.25505 22.56608 0.007534 -0.005566 0.008367 4.23935 2.25505 14.16824 -0.007534 -0.005566 -0.008367 10.19995 2.31578 1.25617 0.007304 0.000043 0.009183 8.01390 2.31578 10.74693 -0.007304 0.000043 -0.009183 0.89284 1.29152 23.11254 -0.007304 -0.000043 -0.009183 3.07889 1.29152 13.62178 0.007304 -0.000043 0.009183 4.65266 1.48786 1.56371 0.006100 0.005984 0.003896 3.42723 1.48786 10.58439 -0.006100 0.005984 -0.003896 6.44013 2.11944 22.80500 -0.006100 -0.005984 -0.003896 7.66556 2.11944 13.78432 0.006100 -0.005984 0.003896 5.98522 2.16322 2.09466 -0.001580 -0.003914 -0.009877 2.09467 2.16322 10.05345 0.001580 -0.003914 0.009877 5.10757 1.44408 22.27406 0.001580 0.003914 0.009877 8.99812 1.44408 14.31526 -0.001580 0.003914 -0.009877 7.86709 0.93362 1.12748 -0.009075 0.007821 0.019121 0.21279 0.93362 11.02063 0.009075 0.007821 -0.019121 3.22570 2.67368 23.24123 0.009075 -0.007821 -0.019121 10.88000 2.67368 13.34809 -0.009075 -0.007821 0.019121 3.26286 0.24223 24.35975 -0.017818 -0.008994 -0.013858 0.70887 0.24223 12.37457 0.017818 -0.008994 0.013858 7.82993 3.36507 0.00896 0.017818 0.008994 0.013858 10.38392 3.36507 11.99414 -0.017818 0.008994 -0.013858 7.18911 0.67848 7.51308 -0.000011 0.004647 -0.002756 0.89078 0.67848 4.63502 0.000011 0.004647 0.002756 3.90368 2.92882 16.85563 0.000011 -0.004647 0.002756 10.20201 2.92882 19.73369 -0.000011 -0.004647 -0.002756 8.20632 1.84276 7.23720 -0.016555 -0.021041 -0.010959 10.00753 1.84276 4.76590 0.016555 -0.021041 0.010959 2.88647 1.76454 17.13151 0.016555 0.021041 0.010959 1.08526 1.76454 19.60281 -0.016555 0.021041 -0.010959 3.04399 0.95133 7.29741 0.002142 0.016505 -0.003500 5.03590 0.95133 4.85070 -0.002142 0.016505 0.003500 8.04880 2.65597 17.07130 -0.002142 -0.016505 0.003500 6.05689 2.65597 19.51802 0.002142 -0.016505 -0.003500 1.85172 1.51819 6.39855 -0.012496 -0.000692 0.000251 6.22817 1.51819 5.74956 0.012496 -0.000692 -0.000251 9.24107 2.08911 17.97017 0.012496 0.000692 -0.000251 4.86462 2.08911 18.61915 -0.012496 0.000692 0.000251 2.74749 2.38162 3.81783 -0.004111 -0.017129 -0.000499 5.33240 2.38162 8.33028 0.004111 -0.017129 0.000499 8.34530 1.22568 20.55088 0.004111 0.017129 0.000499 5.76039 1.22568 16.03844 -0.004111 0.017129 -0.000499 7.88102 0.38091 3.68411 -0.000978 0.008210 -0.002551 0.19886 0.38091 8.46400 0.000978 0.008210 0.002551 3.21177 3.22639 20.68460 0.000978 -0.008210 0.002551 10.89393 3.22639 15.90472 -0.000978 -0.008210 -0.002551 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0209148904 eV energy without entropy= -506.0209148904 energy(sigma->0) = -506.02091489 d Force = 0.2907837E-03[-0.428E-04, 0.624E-03] d Energy = 0.3310300E-03-0.402E-04 d Force =-0.4615716E+00[-0.463E+00,-0.460E+00] d Ewald =-0.5820883E+00 0.121E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1892041E-03 (-0.1819966E-02) number of electron 320.0000021 magnetization augmentation part 24.4746991 magnetization free energy = -0.506021110876E+03 energy without entropy= -0.506021110876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.2820851E-04 (-0.3458368E-04) number of electron 320.0000021 magnetization augmentation part 24.4747168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0019 1.0019 free energy = -0.506021139084E+03 energy without entropy= -0.506021139084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2918157E-05 (-0.6247770E-06) number of electron 320.0000021 magnetization augmentation part 24.4747168 magnetization free energy = -0.506021136166E+03 energy without entropy= -0.506021136166E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3751 2 -39.3751 3 -39.7853 4 -39.7853 5 -95.8464 6 -95.8464 7 -95.8464 8 -95.8464 9 -75.4996 10 -75.4996 11 -75.4996 12 -75.4996 13 -75.4505 14 -75.4505 15 -75.4505 16 -75.4505 17 -75.4552 18 -75.4552 19 -75.4552 20 -75.4552 21 -75.4855 22 -75.4855 23 -75.4855 24 -75.4855 25 -75.5430 26 -75.5430 27 -75.5430 28 -75.5430 29 -75.3706 30 -75.3706 31 -75.3706 32 -75.3706 33 -75.6972 34 -75.6972 35 -75.6972 36 -75.6972 37 -76.0602 38 -76.0602 39 -76.0602 40 -76.0602 41 -75.7067 42 -75.7067 43 -75.7067 44 -75.7067 45 -75.7724 46 -75.7724 47 -75.7724 48 -75.7724 49 -39.0934 50 -39.0934 51 -39.0934 52 -39.0934 53 -39.0294 54 -39.0295 55 -39.0294 56 -39.0295 57 -38.8034 58 -38.8034 59 -38.8034 60 -38.8034 61 -38.9685 62 -38.9685 63 -38.9685 64 -38.9685 65 -39.3408 66 -39.3408 67 -39.3408 68 -39.3408 69 -39.2779 70 -39.2779 71 -39.2779 72 -39.2779 73 -39.4914 74 -39.4914 75 -39.4914 76 -39.4914 77 -39.1811 78 -39.1811 79 -39.1811 80 -39.1811 81 -39.0878 82 -39.0878 83 -39.0878 84 -39.0878 85 -39.2746 86 -39.2746 87 -39.2746 88 -39.2746 89 -39.3091 90 -39.3091 91 -39.3091 92 -39.3091 93 -39.2009 94 -39.2009 95 -39.2009 96 -39.2009 E-fermi : -1.4629 XC(G=0): -8.1274 alpha+bet : -6.4947 Fermi energy: -1.4628563335 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1843 2.00000 2 -24.1834 2.00000 3 -24.1826 2.00000 4 -24.1817 2.00000 5 -20.8581 2.00000 6 -20.8550 2.00000 7 -20.6789 2.00000 8 -20.6694 2.00000 9 -20.5396 2.00000 10 -20.5364 2.00000 11 -20.4181 2.00000 12 -20.4116 2.00000 13 -20.4039 2.00000 14 -20.3950 2.00000 15 -20.3464 2.00000 16 -20.3195 2.00000 17 -20.3053 2.00000 18 -20.3038 2.00000 19 -20.2935 2.00000 20 -20.2772 2.00000 21 -20.2244 2.00000 22 -20.2214 2.00000 23 -20.2206 2.00000 24 -20.2183 2.00000 25 -20.1446 2.00000 26 -20.1303 2.00000 27 -20.0691 2.00000 28 -20.0636 2.00000 29 -19.9470 2.00000 30 -19.9466 2.00000 31 -19.9418 2.00000 32 -19.9410 2.00000 33 -19.8840 2.00000 34 -19.8827 2.00000 35 -19.8779 2.00000 36 -19.8773 2.00000 37 -19.8402 2.00000 38 -19.8274 2.00000 39 -19.8099 2.00000 40 -19.7987 2.00000 41 -10.0999 2.00000 42 -10.0680 2.00000 43 -10.0515 2.00000 44 -10.0177 2.00000 45 -8.9025 2.00000 46 -8.8917 2.00000 47 -8.8075 2.00000 48 -8.7900 2.00000 49 -8.7551 2.00000 50 -8.7496 2.00000 51 -8.7021 2.00000 52 -8.7001 2.00000 53 -8.5727 2.00000 54 -8.5710 2.00000 55 -8.5605 2.00000 56 -8.5454 2.00000 57 -8.5143 2.00000 58 -8.5114 2.00000 59 -8.4318 2.00000 60 -8.4044 2.00000 61 -8.2850 2.00000 62 -8.2759 2.00000 63 -8.2692 2.00000 64 -8.2440 2.00000 65 -8.1015 2.00000 66 -8.0932 2.00000 67 -8.0554 2.00000 68 -8.0418 2.00000 69 -7.3618 2.00000 70 -7.3403 2.00000 71 -7.3263 2.00000 72 -7.3172 2.00000 73 -7.1624 2.00000 74 -7.1014 2.00000 75 -7.0087 2.00000 76 -6.9386 2.00000 77 -6.7891 2.00000 78 -6.7829 2.00000 79 -6.6818 2.00000 80 -6.6744 2.00000 81 -6.2581 2.00000 82 -6.2450 2.00000 83 -6.1891 2.00000 84 -6.1859 2.00000 85 -5.7208 2.00000 86 -5.7060 2.00000 87 -5.5609 2.00000 88 -5.5424 2.00000 89 -5.3401 2.00000 90 -5.3397 2.00000 91 -5.1704 2.00000 92 -5.1234 2.00000 93 -5.0653 2.00000 94 -5.0462 2.00000 95 -5.0048 2.00000 96 -4.9474 2.00000 97 -4.9389 2.00000 98 -4.9385 2.00000 99 -4.9275 2.00000 100 -4.8376 2.00000 101 -4.7591 2.00000 102 -4.7570 2.00000 103 -4.5873 2.00000 104 -4.5786 2.00000 105 -3.9820 2.00000 106 -3.9754 2.00000 107 -3.9544 2.00000 108 -3.9461 2.00000 109 -3.9248 2.00000 110 -3.9159 2.00000 111 -3.8914 2.00000 112 -3.8661 2.00000 113 -3.8044 2.00000 114 -3.7884 2.00000 115 -3.7197 2.00000 116 -3.6678 2.00000 117 -3.6045 2.00000 118 -3.5921 2.00000 119 -3.5897 2.00000 120 -3.5896 2.00000 121 -3.5512 2.00000 122 -3.5408 2.00000 123 -3.5381 2.00000 124 -3.5323 2.00000 125 -3.3830 2.00000 126 -3.3753 2.00000 127 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----------------------------------------------------------------------------------------------- 0.454E-04 0.323E-04 -.369E-05 -.906E-13 0.121E-12 0.128E-12 -.389E-14 0.533E-14 -.266E-14 -.206E-09 0.186E-08 0.599E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -2.05443 0.00000 12.29342 -0.000000 0.000000 0.000000 4.03969 3.17110 6.07405 -0.000000 -0.022717 0.000000 7.05216 0.43617 18.29481 0.000000 0.022717 -0.000000 8.30387 3.22194 2.90778 -0.019649 -0.008994 0.004928 9.90930 3.22194 9.09500 0.019649 -0.008994 -0.004928 2.78797 0.38533 21.46108 0.019649 0.008994 -0.004928 1.18255 0.38533 15.27386 -0.019649 0.008994 0.004928 2.23098 0.68126 3.28706 -0.001264 0.005870 0.007868 5.84839 0.68126 8.86104 0.001264 0.005870 -0.007868 8.86087 2.92600 21.08180 0.001264 -0.005870 -0.007868 5.24345 2.92600 15.50782 -0.001264 -0.005870 0.007868 9.32350 3.17027 3.98544 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0.005634 -0.26819 2.25500 22.56643 0.005619 -0.005002 0.005634 4.23871 2.25500 14.16851 -0.005619 -0.005002 -0.005634 10.19962 2.31588 1.25622 0.007593 -0.000891 0.008327 8.01355 2.31588 10.74655 -0.007593 -0.000891 -0.008327 0.89223 1.29139 23.11264 -0.007593 0.000891 -0.008327 3.07829 1.29139 13.62230 0.007593 0.000891 0.008327 4.65246 1.48763 1.56364 0.005482 0.003889 0.004024 3.42691 1.48763 10.58445 -0.005482 0.003889 -0.004024 6.43939 2.11963 22.80521 -0.005482 -0.003889 -0.004024 7.66493 2.11963 13.78440 0.005482 -0.003889 0.004024 5.98527 2.16293 2.09428 -0.003063 -0.004667 -0.010150 2.09410 2.16293 10.05382 0.003063 -0.004667 0.010150 5.10658 1.44434 22.27458 0.003063 0.004667 0.010150 8.99774 1.44434 14.31504 -0.003063 0.004667 -0.010150 7.86689 0.93342 1.12728 -0.009236 0.005357 0.014523 0.21248 0.93342 11.02082 0.009236 0.005357 -0.014523 3.22496 2.67384 23.24158 0.009236 -0.005357 -0.014523 10.87936 2.67384 13.34803 -0.009236 -0.005357 0.014523 3.26191 0.24201 24.35976 -0.015268 -0.007252 -0.010264 0.70861 0.24201 12.37518 0.015268 -0.007252 0.010264 7.82994 3.36525 0.00910 0.015268 0.007252 0.010264 10.38323 3.36525 11.99368 -0.015268 0.007252 -0.010264 7.18887 0.67824 7.51323 0.000991 0.005895 -0.004693 0.89050 0.67824 4.63487 -0.000991 0.005895 0.004693 3.90297 2.92903 16.85563 -0.000991 -0.005895 0.004693 10.20134 2.92903 19.73399 0.000991 -0.005895 -0.004693 8.20594 1.84257 7.23731 -0.014474 -0.016392 -0.009017 10.00723 1.84257 4.76547 0.014474 -0.016392 0.009017 2.88591 1.76470 17.13155 0.014474 0.016392 0.009017 1.08461 1.76470 19.60339 -0.014474 0.016392 -0.009017 3.04370 0.95121 7.29730 0.002321 0.011471 -0.001783 5.03567 0.95121 4.85080 -0.002321 0.011471 0.001783 8.04814 2.65605 17.07156 -0.002321 -0.011471 0.001783 6.05618 2.65605 19.51805 0.002321 -0.011471 -0.001783 1.85125 1.51798 6.39817 -0.008093 -0.000975 0.002671 6.22812 1.51798 5.74993 0.008093 -0.000975 -0.002671 9.24060 2.08929 17.97069 0.008093 0.000975 -0.002671 4.86372 2.08929 18.61893 -0.008093 0.000975 0.002671 2.74732 2.38140 3.81785 -0.003977 -0.014118 -0.000417 5.33205 2.38140 8.33025 0.003977 -0.014118 0.000417 8.34452 1.22586 20.55101 0.003977 0.014118 0.000417 5.75980 1.22586 16.03861 -0.003977 0.014118 -0.000417 7.88084 0.38103 3.68393 -0.001167 0.004892 -0.002074 0.19853 0.38103 8.46416 0.001167 0.004892 0.002074 3.21100 3.22624 20.68492 0.001167 -0.004892 0.002074 10.89331 3.22624 15.90469 -0.001167 -0.004892 -0.002074 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0211361662 eV energy without entropy= -506.0211361662 energy(sigma->0) = -506.02113617 d Force = 0.2071299E-03[ 0.192E-03, 0.222E-03] d Energy = 0.2212758E-03-0.141E-04 d Force = 0.1530390E+00[ 0.153E+00, 0.153E+00] d Ewald = 0.9883820E-01 0.542E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000221 1 .order -0.000216 -0.000231 -0.000202 (g-gl).g = 0.198E-02 g.g = 0.195E-02 gl.gl = 0.113E-02 g(Force) = 0.193E-02 g(Stress)= 0.175E-04 ortho =-0.238E-04 gamma = 1.74545 trial = 0.12104 opt step = 0.48417 (harmonic = 0.95816) maximal distance =0.00178858 next E = -506.021829 (d E = -0.00091) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1665474E-03 (-0.1624565E-01) number of electron 320.0000022 magnetization augmentation part 24.4738511 magnetization free energy = -0.506021305632E+03 energy without entropy= -0.506021305632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.2434096E-03 (-0.3024815E-03) number of electron 320.0000022 magnetization augmentation part 24.4741074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9953 0.9953 free energy = -0.506021549041E+03 energy without entropy= -0.506021549041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2636666E-04 (-0.6064753E-05) number of electron 320.0000022 magnetization augmentation part 24.4745381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 1.0872 1.7160 free energy = -0.506021522675E+03 energy without entropy= -0.506021522675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8339510E-05 (-0.3286130E-05) number of electron 320.0000022 magnetization augmentation part 24.4745381 magnetization free energy = -0.506021514335E+03 energy without entropy= -0.506021514335E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3769 2 -39.3769 3 -39.7869 4 -39.7869 5 -95.8481 6 -95.8481 7 -95.8481 8 -95.8481 9 -75.5024 10 -75.5024 11 -75.5024 12 -75.5024 13 -75.4483 14 -75.4483 15 -75.4483 16 -75.4483 17 -75.4538 18 -75.4538 19 -75.4538 20 -75.4538 21 -75.4906 22 -75.4907 23 -75.4906 24 -75.4907 25 -75.5434 26 -75.5433 27 -75.5434 28 -75.5433 29 -75.3705 30 -75.3705 31 -75.3705 32 -75.3705 33 -75.6948 34 -75.6948 35 -75.6948 36 -75.6948 37 -76.0599 38 -76.0599 39 -76.0599 40 -76.0599 41 -75.7056 42 -75.7056 43 -75.7056 44 -75.7056 45 -75.7716 46 -75.7716 47 -75.7716 48 -75.7716 49 -39.0968 50 -39.0968 51 -39.0968 52 -39.0968 53 -39.0272 54 -39.0272 55 -39.0272 56 -39.0272 57 -38.8036 58 -38.8036 59 -38.8036 60 -38.8036 61 -38.9683 62 -38.9682 63 -38.9683 64 -38.9682 65 -39.3371 66 -39.3371 67 -39.3371 68 -39.3371 69 -39.2713 70 -39.2713 71 -39.2713 72 -39.2713 73 -39.4898 74 -39.4898 75 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2.00000 31 -19.9405 2.00000 32 -19.9397 2.00000 33 -19.8864 2.00000 34 -19.8851 2.00000 35 -19.8797 2.00000 36 -19.8797 2.00000 37 -19.8390 2.00000 38 -19.8255 2.00000 39 -19.8072 2.00000 40 -19.7959 2.00000 41 -10.1018 2.00000 42 -10.0699 2.00000 43 -10.0532 2.00000 44 -10.0194 2.00000 45 -8.9038 2.00000 46 -8.8931 2.00000 47 -8.8095 2.00000 48 -8.7925 2.00000 49 -8.7566 2.00000 50 -8.7509 2.00000 51 -8.7033 2.00000 52 -8.7021 2.00000 53 -8.5731 2.00000 54 -8.5719 2.00000 55 -8.5612 2.00000 56 -8.5455 2.00000 57 -8.5146 2.00000 58 -8.5119 2.00000 59 -8.4320 2.00000 60 -8.4043 2.00000 61 -8.2869 2.00000 62 -8.2772 2.00000 63 -8.2716 2.00000 64 -8.2454 2.00000 65 -8.1028 2.00000 66 -8.0945 2.00000 67 -8.0572 2.00000 68 -8.0434 2.00000 69 -7.3626 2.00000 70 -7.3411 2.00000 71 -7.3268 2.00000 72 -7.3177 2.00000 73 -7.1637 2.00000 74 -7.1027 2.00000 75 -7.0093 2.00000 76 -6.9394 2.00000 77 -6.7884 2.00000 78 -6.7818 2.00000 79 -6.6815 2.00000 80 -6.6745 2.00000 81 -6.2551 2.00000 82 -6.2422 2.00000 83 -6.1869 2.00000 84 -6.1834 2.00000 85 -5.7185 2.00000 86 -5.7037 2.00000 87 -5.5603 2.00000 88 -5.5420 2.00000 89 -5.3369 2.00000 90 -5.3366 2.00000 91 -5.1688 2.00000 92 -5.1200 2.00000 93 -5.0654 2.00000 94 -5.0437 2.00000 95 -5.0030 2.00000 96 -4.9457 2.00000 97 -4.9370 2.00000 98 -4.9370 2.00000 99 -4.9250 2.00000 100 -4.8363 2.00000 101 -4.7568 2.00000 102 -4.7539 2.00000 103 -4.5872 2.00000 104 -4.5780 2.00000 105 -3.9818 2.00000 106 -3.9758 2.00000 107 -3.9549 2.00000 108 -3.9458 2.00000 109 -3.9262 2.00000 110 -3.9169 2.00000 111 -3.8917 2.00000 112 -3.8663 2.00000 113 -3.8038 2.00000 114 -3.7877 2.00000 115 -3.7197 2.00000 116 -3.6674 2.00000 117 -3.6058 2.00000 118 -3.5931 2.00000 119 -3.5911 2.00000 120 -3.5906 2.00000 121 -3.5518 2.00000 122 -3.5411 2.00000 123 -3.5386 2.00000 124 -3.5326 2.00000 125 -3.3829 2.00000 126 -3.3752 2.00000 127 -3.3633 2.00000 128 -3.3603 2.00000 129 -3.0446 2.00000 130 -3.0438 2.00000 131 -2.7322 2.00000 132 -2.7278 2.00000 133 -2.6693 2.00000 134 -2.6535 2.00000 135 -2.6265 2.00000 136 -2.6140 2.00000 137 -2.5259 2.00000 138 -2.4923 2.00000 139 -2.4744 2.00000 140 -2.4678 2.00000 141 -2.4302 2.00000 142 -2.3685 2.00000 143 -2.3060 2.00000 144 -2.2806 2.00000 145 -2.1383 2.00000 146 -2.1283 2.00000 147 -2.0208 2.00000 148 -2.0019 2.00000 149 -1.8965 2.00000 150 -1.8944 2.00000 151 -1.8884 2.00000 152 -1.8821 2.00000 153 -1.8642 2.00000 154 -1.8630 2.00000 155 -1.8584 2.00000 156 -1.8579 2.00000 157 -1.8151 2.00000 158 -1.7786 2.00000 159 -1.7387 2.00000 160 -1.7122 2.00000 161 3.5007 0.00000 162 3.8972 0.00000 163 3.9720 0.00000 164 4.7865 0.00000 165 5.2526 0.00000 166 5.9806 0.00000 167 6.3984 0.00000 168 6.5588 0.00000 169 6.6079 0.00000 170 6.7577 0.00000 171 6.8062 0.00000 172 6.9140 0.00000 173 6.9221 0.00000 174 6.9790 0.00000 175 7.0532 0.00000 176 7.0698 0.00000 177 7.1581 0.00000 178 7.2124 0.00000 179 7.3183 0.00000 180 7.4871 0.00000 181 7.5431 0.00000 182 7.5967 0.00000 183 7.6443 0.00000 184 7.7009 0.00000 185 7.7896 0.00000 186 7.8465 0.00000 187 7.8587 0.00000 188 7.9989 0.00000 189 8.1166 0.00000 190 8.1653 0.00000 191 8.2420 0.00000 192 8.2537 0.00000 193 8.3573 0.00000 194 8.3875 0.00000 195 8.5402 0.00000 196 8.5726 0.00000 197 8.6512 0.00000 198 8.7117 0.00000 199 8.7228 0.00000 200 8.7996 0.00000 201 8.8557 0.00000 202 8.8886 0.00000 203 8.9612 0.00000 204 9.0270 0.00000 205 9.0835 0.00000 206 9.1082 0.00000 207 9.1169 0.00000 208 9.2214 0.00000 209 9.3250 0.00000 210 9.3340 0.00000 211 9.3566 0.00000 212 9.3772 0.00000 213 9.5897 0.00000 214 9.7463 0.00000 215 9.7491 0.00000 216 9.8231 0.00000 217 9.8890 0.00000 218 9.9349 0.00000 219 9.9717 0.00000 220 10.1358 0.00000 221 10.1514 0.00000 222 10.1801 0.00000 223 10.2381 0.00000 224 10.2546 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.1799 2.00000 2 -24.1791 2.00000 3 -24.1785 2.00000 4 -24.1775 2.00000 5 -20.8299 2.00000 6 -20.8291 2.00000 7 -20.7068 2.00000 8 -20.7028 2.00000 9 -20.5292 2.00000 10 -20.5245 2.00000 11 -20.4940 2.00000 12 -20.4610 2.00000 13 -20.4542 2.00000 14 -20.4077 2.00000 15 -20.3624 2.00000 16 -20.3513 2.00000 17 -20.3252 2.00000 18 -20.3092 2.00000 19 -20.3049 2.00000 20 -20.2872 2.00000 21 -20.2693 2.00000 22 -20.2474 2.00000 23 -20.2152 2.00000 24 -20.2055 2.00000 25 -20.1767 2.00000 26 -20.1304 2.00000 27 -20.1285 2.00000 28 -20.0848 2.00000 29 -19.9327 2.00000 30 -19.9261 2.00000 31 -19.9189 2.00000 32 -19.9112 2.00000 33 -19.8957 2.00000 34 -19.8819 2.00000 35 -19.8682 2.00000 36 -19.8601 2.00000 37 -19.7718 2.00000 38 -19.7426 2.00000 39 -19.7022 2.00000 40 -19.6849 2.00000 41 -10.3043 2.00000 42 -10.2575 2.00000 43 -10.2247 2.00000 44 -10.1734 2.00000 45 -8.8785 2.00000 46 -8.8621 2.00000 47 -8.7690 2.00000 48 -8.7453 2.00000 49 -8.7007 2.00000 50 -8.6556 2.00000 51 -8.5988 2.00000 52 -8.5685 2.00000 53 -8.5648 2.00000 54 -8.5419 2.00000 55 -8.5168 2.00000 56 -8.4915 2.00000 57 -8.4417 2.00000 58 -8.4153 2.00000 59 -8.3953 2.00000 60 -8.3442 2.00000 61 -8.3272 2.00000 62 -8.3065 2.00000 63 -8.2638 2.00000 64 -8.1924 2.00000 65 -8.1415 2.00000 66 -8.0979 2.00000 67 -8.0531 2.00000 68 -7.9904 2.00000 69 -7.2619 2.00000 70 -7.2464 2.00000 71 -7.1403 2.00000 72 -7.1296 2.00000 73 -7.0409 2.00000 74 -7.0097 2.00000 75 -6.9722 2.00000 76 -6.9464 2.00000 77 -6.8333 2.00000 78 -6.8004 2.00000 79 -6.7502 2.00000 80 -6.7290 2.00000 81 -6.4447 2.00000 82 -6.4431 2.00000 83 -6.2486 2.00000 84 -6.2319 2.00000 85 -5.6863 2.00000 86 -5.6806 2.00000 87 -5.4657 2.00000 88 -5.3559 2.00000 89 -5.3301 2.00000 90 -5.3215 2.00000 91 -5.2533 2.00000 92 -5.2469 2.00000 93 -5.1698 2.00000 94 -5.0864 2.00000 95 -4.9969 2.00000 96 -4.9781 2.00000 97 -4.9489 2.00000 98 -4.9030 2.00000 99 -4.8770 2.00000 100 -4.8398 2.00000 101 -4.7714 2.00000 102 -4.7379 2.00000 103 -4.7192 2.00000 104 -4.6913 2.00000 105 -4.1289 2.00000 106 -4.1062 2.00000 107 -4.0431 2.00000 108 -4.0122 2.00000 109 -3.9858 2.00000 110 -3.9391 2.00000 111 -3.9071 2.00000 112 -3.8974 2.00000 113 -3.8447 2.00000 114 -3.7455 2.00000 115 -3.7200 2.00000 116 -3.6993 2.00000 117 -3.6898 2.00000 118 -3.6611 2.00000 119 -3.6169 2.00000 120 -3.5963 2.00000 121 -3.5639 2.00000 122 -3.5339 2.00000 123 -3.5118 2.00000 124 -3.4998 2.00000 125 -3.4122 2.00000 126 -3.4105 2.00000 127 -3.1778 2.00000 128 -3.1715 2.00000 129 -2.9659 2.00000 130 -2.9410 2.00000 131 -2.7666 2.00000 132 -2.7541 2.00000 133 -2.7051 2.00000 134 -2.6667 2.00000 135 -2.6244 2.00000 136 -2.5998 2.00000 137 -2.5886 2.00000 138 -2.5362 2.00000 139 -2.5046 2.00000 140 -2.4771 2.00000 141 -2.3954 2.00000 142 -2.3770 2.00000 143 -2.3556 2.00000 144 -2.3241 2.00000 145 -2.2175 2.00000 146 -2.1688 2.00000 147 -2.0598 2.00000 148 -1.9827 2.00000 149 -1.9430 2.00000 150 -1.9253 2.00000 151 -1.9098 2.00000 152 -1.8804 2.00000 153 -1.8759 2.00000 154 -1.8660 2.00000 155 -1.8566 2.00000 156 -1.8297 2.00000 157 -1.7738 2.00000 158 -1.7644 2.00000 159 -1.7328 2.00000 160 -1.7102 2.00000 161 4.2935 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-.240E-13 -.313E-09 0.164E-08 0.813E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -2.05548 0.00000 12.29436 0.000000 0.000000 0.000000 4.03891 3.16994 6.07404 -0.000000 -0.017401 0.000000 7.05009 0.43723 18.29525 0.000000 0.017401 -0.000000 8.30268 3.22148 2.90731 0.015475 0.005361 0.007933 9.90846 3.22148 9.09448 -0.015475 0.005361 -0.007933 2.78632 0.38568 21.46198 -0.015475 -0.005361 -0.007933 1.18054 0.38568 15.27482 0.015475 -0.005361 0.007933 2.23084 0.68136 3.28762 -0.009159 0.000526 0.003394 5.84699 0.68136 8.86045 0.009159 0.000526 -0.003394 8.85816 2.92581 21.08167 0.009159 -0.000526 -0.003394 5.24202 2.92581 15.50884 -0.009159 -0.000526 0.003394 9.32266 3.16995 3.98516 0.004463 -0.009458 0.002867 8.88848 3.16995 8.01663 -0.004463 -0.009458 -0.002867 1.76634 0.43722 20.38413 -0.004463 0.009458 -0.002867 2.20053 0.43722 16.35266 0.004463 0.009458 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0.005323 0.000004 5.75801 1.22642 16.03914 -0.003618 0.005323 -0.000004 7.88029 0.38138 3.68340 -0.001626 -0.005038 -0.000375 0.19754 0.38138 8.46467 0.001626 -0.005038 0.000375 3.20872 3.22579 20.68589 0.001626 0.005038 0.000375 10.89146 3.22579 15.90462 -0.001626 0.005038 -0.000375 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0215143352 eV energy without entropy= -506.0215143352 energy(sigma->0) = -506.02151434 d Force = 0.3490472E-03[ 0.121E-03, 0.577E-03] d Energy = 0.3781690E-03-0.291E-04 d Force = 0.4579372E+00[ 0.457E+00, 0.459E+00] d Ewald = 0.2953060E+00 0.163E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.4901100E-05 (-0.1449505E-02) number of electron 320.0000023 magnetization augmentation part 24.4743402 magnetization free energy = -0.506021527576E+03 energy without entropy= -0.506021527576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.2224856E-04 (-0.2741266E-04) number of electron 320.0000023 magnetization augmentation part 24.4743736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0111 1.0111 free energy = -0.506021549824E+03 energy without entropy= -0.506021549824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2342204E-05 (-0.5134717E-06) number of electron 320.0000023 magnetization augmentation part 24.4743736 magnetization free energy = -0.506021547482E+03 energy without entropy= -0.506021547482E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3774 2 -39.3774 3 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-0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -2.05579 0.00000 12.29464 -0.000000 -0.000000 -0.000000 4.03868 3.16959 6.07403 -0.000000 -0.015852 0.000000 7.04947 0.43754 18.29539 0.000000 0.015852 -0.000000 8.30232 3.22134 2.90718 0.026019 0.009581 0.009158 9.90821 3.22134 9.09432 -0.026019 0.009581 -0.009158 2.78583 0.38579 21.46225 -0.026019 -0.009581 -0.009158 1.17995 0.38579 15.27510 0.026019 -0.009581 0.009158 2.23080 0.68138 3.28779 -0.010722 -0.000816 0.002774 5.84657 0.68138 8.86028 0.010722 -0.000816 -0.002774 8.85735 2.92575 21.08163 0.010722 0.000816 -0.002774 5.24159 2.92575 15.50914 -0.010722 0.000816 0.002774 9.32241 3.16985 3.98507 0.001274 -0.010212 -0.000923 8.88812 3.16985 8.01643 -0.001274 -0.010212 0.000923 1.76574 0.43728 20.38435 -0.001274 0.010212 0.000923 2.20004 0.43728 16.35300 0.001274 0.010212 -0.000923 8.95546 3.53705 1.59154 -0.004531 0.002064 -0.001193 9.25507 3.53705 10.40996 0.004531 0.002064 0.001193 2.13270 0.07008 22.77788 0.004531 -0.002064 0.001193 1.83308 0.07008 13.95947 -0.004531 -0.002064 -0.001193 7.61619 1.89777 2.77796 -0.011469 -0.012770 -0.005632 10.59434 1.89777 9.22354 0.011469 -0.012770 0.005632 3.47196 1.70937 21.59146 0.011469 0.012770 0.005632 0.49382 1.70937 15.14589 -0.011469 0.012770 -0.005632 10.80975 1.57684 1.01280 -0.011026 0.010374 0.004351 7.40078 1.57684 10.98870 0.011026 0.010374 -0.004351 0.27841 2.03030 23.35662 0.011026 -0.010374 -0.004351 3.68737 2.03030 13.38072 -0.011026 -0.010374 0.004351 5.17254 2.32928 1.55959 0.005469 -0.005605 0.006926 2.90483 2.32928 10.58847 -0.005469 -0.005605 -0.006926 5.91561 1.27786 22.80983 -0.005469 0.005605 -0.006926 8.18333 1.27786 13.78095 0.005469 0.005605 0.006926 8.13439 0.36070 0.37537 0.006063 -0.003803 -0.002488 -0.05702 0.36070 11.77270 -0.006063 -0.003803 0.002488 2.95377 3.24644 23.99405 -0.006063 0.003803 0.002488 11.14517 3.24644 12.59672 0.006063 0.003803 -0.002488 7.77784 1.04496 6.80868 -0.002508 -0.013236 0.018528 10.43269 1.04496 5.19282 0.002508 -0.013236 -0.018528 3.31031 2.56217 17.56075 0.002508 0.013236 -0.018528 0.65547 2.56217 19.17660 -0.002508 0.013236 0.018528 2.71541 1.74532 6.80695 -0.012161 0.001104 -0.014926 5.36196 1.74532 5.34112 0.012161 0.001104 0.014926 8.37275 1.86182 17.56247 0.012161 -0.001104 0.014926 5.72619 1.86182 19.02830 -0.012161 -0.001104 -0.014926 13.03319 3.19910 4.19782 0.005281 -0.003196 0.010968 5.17734 3.19910 7.80368 -0.005281 -0.003196 -0.010968 -1.94504 0.40803 20.17160 -0.005281 0.003196 -0.010968 5.91082 0.40803 16.56575 0.005281 0.003196 0.010968 11.35859 1.35233 1.80165 0.001746 0.002690 0.004305 6.85195 1.35233 10.19984 -0.001746 0.002690 -0.004305 -0.27043 2.25480 22.56777 -0.001746 -0.002690 -0.004305 4.23621 2.25480 14.16958 0.001746 -0.002690 0.004305 10.19834 2.31624 1.25640 0.008658 -0.004441 0.004832 8.01219 2.31624 10.74509 -0.008658 -0.004441 -0.004832 0.88982 1.29089 23.11302 -0.008658 0.004441 -0.004832 3.07597 1.29089 13.62433 0.008658 0.004441 0.004832 4.65168 1.48674 1.56337 0.002702 -0.004242 0.004722 3.42569 1.48674 10.58469 -0.002702 -0.004242 -0.004722 6.43648 2.12039 22.80605 -0.002702 0.004242 -0.004722 7.66246 2.12039 13.78473 0.002702 0.004242 0.004722 5.98547 2.16178 2.09280 -0.009648 -0.007158 -0.011911 2.09190 2.16178 10.05527 0.009648 -0.007158 0.011911 5.10269 1.44535 22.27662 0.009648 0.007158 0.011911 8.99625 1.44535 14.31416 -0.009648 0.007158 -0.011911 7.86609 0.93266 1.12648 -0.009264 -0.004824 -0.003925 0.21128 0.93266 11.02159 0.009264 -0.004824 0.003925 3.22207 2.67448 23.24294 0.009264 0.004824 0.003925 10.87688 2.67448 13.34783 -0.009264 0.004824 -0.003925 3.25820 0.24117 24.35979 -0.006225 -0.000857 0.002891 0.70758 0.24117 12.37756 0.006225 -0.000857 -0.002891 7.82996 3.36597 0.00963 0.006225 0.000857 -0.002891 10.38057 3.36597 11.99186 -0.006225 0.000857 0.002891 7.18795 0.67730 7.51381 0.005022 0.010983 -0.012011 0.88942 0.67730 4.63425 -0.005022 0.010983 0.012011 3.90020 2.92984 16.85561 -0.005022 -0.010983 0.012011 10.19874 2.92984 19.73517 0.005022 -0.010983 -0.012011 8.20445 1.84182 7.23773 -0.005838 0.002465 -0.001161 10.00608 1.84182 4.76377 0.005838 0.002465 0.001161 2.88370 1.76531 17.13169 0.005838 -0.002465 0.001161 1.08208 1.76531 19.60565 -0.005838 -0.002465 -0.001161 3.04259 0.95077 7.29685 0.003471 -0.007499 0.005238 5.03478 0.95077 4.85121 -0.003471 -0.007499 -0.005238 8.04556 2.65636 17.07257 -0.003471 0.007499 -0.005238 6.05338 2.65636 19.51821 0.003471 0.007499 0.005238 1.84941 1.51714 6.39671 0.008921 -0.001763 0.012111 6.22796 1.51714 5.75136 -0.008921 -0.001763 -0.012111 9.23875 2.08999 17.97271 -0.008921 0.001763 -0.012111 4.86020 2.08999 18.61806 0.008921 0.001763 0.012111 2.74669 2.38054 3.81794 -0.003498 -0.002697 0.000075 5.33068 2.38054 8.33013 0.003498 -0.002697 -0.000075 8.34147 1.22659 20.55148 0.003498 0.002697 -0.000075 5.75748 1.22659 16.03929 -0.003498 0.002697 0.000075 7.88012 0.38148 3.68325 -0.001778 -0.008006 0.000060 0.19725 0.38148 8.46482 0.001778 -0.008006 -0.000060 3.20804 3.22565 20.68618 0.001778 0.008006 -0.000060 10.89091 3.22565 15.90460 -0.001778 0.008006 0.000060 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0215474822 eV energy without entropy= -506.0215474822 energy(sigma->0) = -506.02154748 d Force = 0.2471319E-04[ 0.133E-04, 0.361E-04] d Energy = 0.3314697E-04-0.843E-05 d Force = 0.1361506E+00[ 0.136E+00, 0.136E+00] d Ewald = 0.8766404E-01 0.485E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1291201E-03 (-0.2273687E-02) number of electron 320.0000023 magnetization augmentation part 24.4739036 magnetization free energy = -0.506021678945E+03 energy without entropy= -0.506021678945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3387933E-04 (-0.4719002E-04) number of electron 320.0000023 magnetization augmentation part 24.4748210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1110 1.1110 free energy = -0.506021712824E+03 energy without entropy= -0.506021712824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.5946684E-05 (-0.1243894E-05) number of electron 320.0000023 magnetization augmentation part 24.4748210 magnetization free energy = -0.506021706877E+03 energy without entropy= -0.506021706877E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -39.3777 2 -39.3777 3 -39.7872 4 -39.7872 5 -95.8485 6 -95.8485 7 -95.8485 8 -95.8485 9 -75.5034 10 -75.5034 11 -75.5034 12 -75.5034 13 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-39.1972 E-fermi : -1.4624 XC(G=0): -8.1278 alpha+bet : -6.4952 Fermi energy: -1.4624255860 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1840 2.00000 2 -24.1831 2.00000 3 -24.1823 2.00000 4 -24.1814 2.00000 5 -20.8588 2.00000 6 -20.8557 2.00000 7 -20.6808 2.00000 8 -20.6718 2.00000 9 -20.5346 2.00000 10 -20.5322 2.00000 11 -20.4137 2.00000 12 -20.4079 2.00000 13 -20.3996 2.00000 14 -20.3918 2.00000 15 -20.3439 2.00000 16 -20.3141 2.00000 17 -20.3005 2.00000 18 -20.2993 2.00000 19 -20.2918 2.00000 20 -20.2749 2.00000 21 -20.2227 2.00000 22 -20.2210 2.00000 23 -20.2205 2.00000 24 -20.2186 2.00000 25 -20.1462 2.00000 26 -20.1314 2.00000 27 -20.0692 2.00000 28 -20.0637 2.00000 29 -19.9474 2.00000 30 -19.9472 2.00000 31 -19.9404 2.00000 32 -19.9397 2.00000 33 -19.8855 2.00000 34 -19.8842 2.00000 35 -19.8792 2.00000 36 -19.8791 2.00000 37 -19.8393 2.00000 38 -19.8259 2.00000 39 -19.8071 2.00000 40 -19.7959 2.00000 41 -10.1033 2.00000 42 -10.0713 2.00000 43 -10.0546 2.00000 44 -10.0208 2.00000 45 -8.9052 2.00000 46 -8.8946 2.00000 47 -8.8099 2.00000 48 -8.7931 2.00000 49 -8.7567 2.00000 50 -8.7521 2.00000 51 -8.7048 2.00000 52 -8.7025 2.00000 53 -8.5730 2.00000 54 -8.5719 2.00000 55 -8.5611 2.00000 56 -8.5455 2.00000 57 -8.5150 2.00000 58 -8.5116 2.00000 59 -8.4320 2.00000 60 -8.4037 2.00000 61 -8.2880 2.00000 62 -8.2792 2.00000 63 -8.2731 2.00000 64 -8.2474 2.00000 65 -8.1038 2.00000 66 -8.0956 2.00000 67 -8.0585 2.00000 68 -8.0448 2.00000 69 -7.3632 2.00000 70 -7.3416 2.00000 71 -7.3270 2.00000 72 -7.3181 2.00000 73 -7.1642 2.00000 74 -7.1033 2.00000 75 -7.0094 2.00000 76 -6.9397 2.00000 77 -6.7885 2.00000 78 -6.7815 2.00000 79 -6.6815 2.00000 80 -6.6750 2.00000 81 -6.2534 2.00000 82 -6.2406 2.00000 83 -6.1853 2.00000 84 -6.1817 2.00000 85 -5.7171 2.00000 86 -5.7025 2.00000 87 -5.5593 2.00000 88 -5.5410 2.00000 89 -5.3350 2.00000 90 -5.3347 2.00000 91 -5.1678 2.00000 92 -5.1181 2.00000 93 -5.0649 2.00000 94 -5.0420 2.00000 95 -5.0021 2.00000 96 -4.9447 2.00000 97 -4.9362 2.00000 98 -4.9356 2.00000 99 -4.9236 2.00000 100 -4.8352 2.00000 101 -4.7554 2.00000 102 -4.7522 2.00000 103 -4.5864 2.00000 104 -4.5770 2.00000 105 -3.9819 2.00000 106 -3.9758 2.00000 107 -3.9548 2.00000 108 -3.9455 2.00000 109 -3.9265 2.00000 110 -3.9172 2.00000 111 -3.8915 2.00000 112 -3.8665 2.00000 113 -3.8031 2.00000 114 -3.7873 2.00000 115 -3.7198 2.00000 116 -3.6676 2.00000 117 -3.6062 2.00000 118 -3.5934 2.00000 119 -3.5914 2.00000 120 -3.5908 2.00000 121 -3.5518 2.00000 122 -3.5411 2.00000 123 -3.5387 2.00000 124 -3.5327 2.00000 125 -3.3826 2.00000 126 -3.3750 2.00000 127 -3.3629 2.00000 128 -3.3599 2.00000 129 -3.0430 2.00000 130 -3.0422 2.00000 131 -2.7313 2.00000 132 -2.7269 2.00000 133 -2.6687 2.00000 134 -2.6529 2.00000 135 -2.6254 2.00000 136 -2.6130 2.00000 137 -2.5251 2.00000 138 -2.4912 2.00000 139 -2.4735 2.00000 140 -2.4670 2.00000 141 -2.4296 2.00000 142 -2.3678 2.00000 143 -2.3054 2.00000 144 -2.2800 2.00000 145 -2.1366 2.00000 146 -2.1266 2.00000 147 -2.0203 2.00000 148 -2.0014 2.00000 149 -1.8970 2.00000 150 -1.8948 2.00000 151 -1.8888 2.00000 152 -1.8824 2.00000 153 -1.8650 2.00000 154 -1.8639 2.00000 155 -1.8593 2.00000 156 -1.8588 2.00000 157 -1.8160 2.00000 158 -1.7795 2.00000 159 -1.7392 2.00000 160 -1.7128 2.00000 161 3.5013 0.00000 162 3.8979 0.00000 163 3.9723 0.00000 164 4.7863 0.00000 165 5.2542 0.00000 166 5.9808 0.00000 167 6.3987 0.00000 168 6.5583 0.00000 169 6.6067 0.00000 170 6.7573 0.00000 171 6.8065 0.00000 172 6.9138 0.00000 173 6.9225 0.00000 174 6.9790 0.00000 175 7.0527 0.00000 176 7.0694 0.00000 177 7.1577 0.00000 178 7.2121 0.00000 179 7.3183 0.00000 180 7.4867 0.00000 181 7.5417 0.00000 182 7.5960 0.00000 183 7.6426 0.00000 184 7.7003 0.00000 185 7.7906 0.00000 186 7.8465 0.00000 187 7.8595 0.00000 188 7.9999 0.00000 189 8.1183 0.00000 190 8.1651 0.00000 191 8.2422 0.00000 192 8.2542 0.00000 193 8.3574 0.00000 194 8.3877 0.00000 195 8.5403 0.00000 196 8.5738 0.00000 197 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17.56015 -0.004827 0.012652 -0.006420 0.65457 2.56222 19.17672 0.004827 0.012652 0.006420 2.71490 1.74499 6.80633 -0.001131 0.001065 -0.007762 5.36179 1.74499 5.34132 0.001131 0.001065 0.007762 8.37202 1.86210 17.56245 0.001131 -0.001065 0.007762 5.72513 1.86210 19.02746 -0.001131 -0.001065 -0.007762 13.03282 3.19899 4.19728 0.004351 -0.004675 0.007618 5.17681 3.19899 7.80339 -0.004351 -0.004675 -0.007618 -1.94589 0.40809 20.17149 -0.004351 0.004675 -0.007618 5.91012 0.40809 16.56539 0.004351 0.004675 0.007618 11.35816 1.35236 1.80133 0.002233 0.002476 0.004697 6.85147 1.35236 10.19934 -0.002233 0.002476 -0.004697 -0.27123 2.25472 22.56744 -0.002233 -0.002476 -0.004697 4.23546 2.25472 14.16943 0.002233 -0.002476 0.004697 10.19804 2.31626 1.25632 0.003191 0.001528 0.006071 8.01158 2.31626 10.74435 -0.003191 0.001528 -0.006071 0.88888 1.29082 23.11246 -0.003191 -0.001528 -0.006071 3.07534 1.29082 13.62442 0.003191 -0.001528 0.006071 4.65147 1.48651 1.56326 0.001935 -0.005617 0.004498 3.42522 1.48651 10.58438 -0.001935 -0.005617 -0.004498 6.43545 2.12058 22.80551 -0.001935 0.005617 -0.004498 7.66170 2.12058 13.78439 0.001935 0.005617 0.004498 5.98532 2.16146 2.09223 -0.001274 -0.009048 -0.006029 2.09138 2.16146 10.05541 0.001274 -0.009048 0.006029 5.10161 1.44563 22.27654 0.001274 0.009048 0.006029 8.99555 1.44563 14.31336 -0.001274 0.009048 -0.006029 7.86573 0.93244 1.12613 -0.008028 -0.006755 -0.006928 0.21096 0.93244 11.02151 0.008028 -0.006755 0.006928 3.22119 2.67464 23.24264 0.008028 0.006755 0.006928 10.87596 2.67464 13.34726 -0.008028 0.006755 -0.006928 3.25697 0.24098 24.35917 -0.002427 0.000040 0.005728 0.70725 0.24098 12.37771 0.002427 0.000040 -0.005728 7.82995 3.36610 0.00960 0.002427 -0.000040 -0.005728 10.37967 3.36610 11.99107 -0.002427 -0.000040 0.005728 7.18763 0.67721 7.51352 -0.002675 0.006363 -0.002739 0.88906 0.67721 4.63412 0.002675 0.006363 0.002739 3.89929 2.92987 16.85525 0.002675 -0.006363 0.002739 10.19786 2.92987 19.73465 -0.002675 -0.006363 -0.002739 8.20389 1.84168 7.23750 -0.004877 0.004422 0.000080 10.00573 1.84168 4.76317 0.004877 0.004422 -0.000080 2.88303 1.76541 17.13127 0.004877 -0.004422 -0.000080 1.08119 1.76541 19.60561 -0.004877 -0.004422 0.000080 3.04226 0.95060 7.29659 0.000454 -0.004170 0.002174 5.03443 0.95060 4.85105 -0.000454 -0.004170 -0.002174 8.04466 2.65649 17.07218 -0.000454 0.004170 -0.002174 6.05249 2.65649 19.51772 0.000454 0.004170 0.002174 1.84901 1.51694 6.39634 0.000686 -0.004839 0.008325 6.22769 1.51694 5.75130 -0.000686 -0.004839 -0.008325 9.23792 2.09015 17.97243 -0.000686 0.004839 -0.008325 4.85924 2.09015 18.61747 0.000686 0.004839 0.008325 2.74644 2.38032 3.81782 -0.003089 0.000751 0.001930 5.33026 2.38032 8.32982 0.003089 0.000751 -0.001930 8.34049 1.22676 20.55095 0.003089 -0.000751 -0.001930 5.75667 1.22676 16.03895 -0.003089 -0.000751 0.001930 7.87982 0.38149 3.68290 -0.001585 -0.009720 0.001028 0.19688 0.38149 8.46475 0.001585 -0.009720 -0.001028 3.20711 3.22560 20.68587 0.001585 0.009720 -0.001028 10.89005 3.22560 15.90403 -0.001585 0.009720 0.001028 ----------------------------------------------------------------------------------- total drift: 0.000045 0.000032 -0.000004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0217068772 eV energy without entropy= -506.0217068772 energy(sigma->0) = -506.02170688 d Force = 0.1506737E-03[ 0.105E-03, 0.196E-03] d Energy = 0.1593950E-03-0.872E-05 d Force = 0.2329710E+00[ 0.233E+00, 0.233E+00] d Ewald = 0.3024480E+00-0.695E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000159 1 .order -0.000165 -0.000212 -0.000118 (g-gl).g = 0.894E-03 g.g = 0.905E-03 gl.gl = 0.195E-02 g(Force) = 0.854E-03 g(Stress)= 0.502E-04 ortho = 0.170E-03 gamma = 0.45832 trial = 0.21531 opt step = 0.48446 (harmonic = 0.48446) maximal distance =0.00103328 next E = -506.021785 (d E = -0.00024) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 4.7 % volume of typ 2: 2.0 % volume of typ 3: 7.3 % volume of typ 4: 0.7 % total charge # of ion s p d tot ------------------------------------------ 1 0.261 0.400 0.260 0.921 2 0.261 0.400 0.260 0.921 3 0.256 0.386 0.246 0.888 4 0.256 0.386 0.246 0.888 5 1.052 1.897 0.801 3.749 6 1.052 1.897 0.801 3.749 7 1.052 1.897 0.801 3.749 8 1.052 1.897 0.801 3.749 9 1.265 2.897 0.015 4.177 10 1.265 2.897 0.015 4.177 11 1.265 2.897 0.015 4.177 12 1.265 2.897 0.015 4.177 13 1.266 2.903 0.016 4.185 14 1.266 2.903 0.016 4.185 15 1.266 2.903 0.016 4.185 16 1.266 2.903 0.016 4.185 17 1.267 2.894 0.015 4.177 18 1.267 2.894 0.015 4.177 19 1.267 2.894 0.015 4.177 20 1.267 2.894 0.015 4.177 21 1.266 2.898 0.015 4.179 22 1.266 2.898 0.015 4.179 23 1.266 2.898 0.015 4.179 24 1.266 2.898 0.015 4.179 25 1.233 2.986 0.012 4.231 26 1.233 2.986 0.012 4.231 27 1.233 2.986 0.012 4.231 28 1.233 2.986 0.012 4.231 29 1.233 2.987 0.012 4.232 30 1.233 2.987 0.012 4.232 31 1.233 2.987 0.012 4.232 32 1.233 2.987 0.012 4.232 33 1.232 2.987 0.012 4.230 34 1.232 2.987 0.012 4.230 35 1.232 2.987 0.012 4.230 36 1.232 2.987 0.012 4.230 37 1.236 2.972 0.012 4.220 38 1.236 2.972 0.012 4.220 39 1.236 2.972 0.012 4.220 40 1.236 2.972 0.012 4.220 41 1.231 2.988 0.012 4.230 42 1.231 2.988 0.012 4.230 43 1.231 2.988 0.012 4.230 44 1.231 2.988 0.012 4.230 45 1.230 2.990 0.011 4.232 46 1.230 2.990 0.011 4.232 47 1.230 2.990 0.011 4.232 48 1.230 2.990 0.011 4.232 49 0.148 0.006 0.000 0.155 50 0.148 0.006 0.000 0.155 51 0.148 0.006 0.000 0.155 52 0.148 0.006 0.000 0.155 53 0.147 0.006 0.000 0.153 54 0.147 0.006 0.000 0.153 55 0.147 0.006 0.000 0.153 56 0.147 0.006 0.000 0.153 57 0.147 0.006 0.000 0.153 58 0.147 0.006 0.000 0.153 59 0.147 0.006 0.000 0.153 60 0.147 0.006 0.000 0.153 61 0.149 0.006 0.000 0.155 62 0.149 0.006 0.000 0.155 63 0.149 0.006 0.000 0.155 64 0.149 0.006 0.000 0.155 65 0.150 0.006 0.000 0.157 66 0.150 0.006 0.000 0.157 67 0.150 0.006 0.000 0.157 68 0.150 0.006 0.000 0.157 69 0.149 0.006 0.000 0.156 70 0.149 0.006 0.000 0.156 71 0.149 0.006 0.000 0.156 72 0.149 0.006 0.000 0.156 73 0.148 0.006 0.000 0.154 74 0.148 0.006 0.000 0.154 75 0.148 0.006 0.000 0.154 76 0.148 0.006 0.000 0.154 77 0.143 0.006 0.000 0.149 78 0.143 0.006 0.000 0.149 79 0.143 0.006 0.000 0.149 80 0.143 0.006 0.000 0.149 81 0.146 0.006 0.000 0.153 82 0.146 0.006 0.000 0.153 83 0.146 0.006 0.000 0.153 84 0.146 0.006 0.000 0.153 85 0.149 0.006 0.000 0.155 86 0.149 0.006 0.000 0.155 87 0.149 0.006 0.000 0.155 88 0.149 0.006 0.000 0.155 89 0.148 0.006 0.000 0.155 90 0.148 0.006 0.000 0.155 91 0.148 0.006 0.000 0.155 92 0.148 0.006 0.000 0.155 93 0.147 0.006 0.000 0.153 94 0.147 0.006 0.000 0.153 95 0.147 0.006 0.000 0.153 96 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 62.17 127.45 4.76 194.38 total amount of memory used by VASP MPI-rank0 303501. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 166960. kBytes fftplans : 13512. kBytes grid : 62296. kBytes one-center: 778. kBytes wavefun : 29955. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 21168.305 User time (sec): 21144.828 System time (sec): 23.477 Elapsed time (sec): 21222.196 Maximum memory used (kb): 390208. Average memory used (kb): N/A Minor page faults: 646959 Major page faults: 0 Voluntary context switches: 3823