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 2023.03.19 08:52:13 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_750_noD2_0.02_e5_accurate PREC = Accurate ENCUT = 750 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= 0.0006 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (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_750_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- 41 2.08 42 2.08 45 2.08 46 2.08 37 2.14 38 2.14 4 0.940 0.120 0.750- 43 2.08 44 2.08 47 2.08 48 2.08 39 2.14 40 2.14 5 0.422 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 0.578 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 0.980 0.070- 5 1.50 18 0.596 0.980 0.430- 6 1.50 19 0.577 0.020 0.930- 7 1.50 20 0.404 0.020 0.570- 8 1.50 21 0.536 0.529 0.118- 5 1.50 22 0.936 0.529 0.382- 6 1.50 23 0.464 0.471 0.882- 7 1.50 24 0.064 0.471 0.618- 8 1.50 25 0.868 0.438 0.047- 49 0.99 53 0.99 1 2.08 26 0.694 0.438 0.453- 50 0.99 54 0.99 2 2.08 27 0.132 0.562 0.953- 51 0.99 55 0.99 1 2.08 28 0.306 0.562 0.547- 52 0.99 56 0.99 2 2.08 29 0.213 0.649 0.067- 61 0.99 57 0.99 1 2.08 30 0.138 0.649 0.433- 62 0.99 58 0.99 2 2.08 31 0.787 0.351 0.933- 63 0.99 59 0.99 1 2.08 32 0.862 0.351 0.567- 64 0.99 60 0.99 2 2.08 33 0.759 0.104 0.020- 69 0.98 65 0.98 1 2.09 34 0.136 0.104 0.480- 70 0.98 66 0.98 2 2.09 35 0.241 0.896 0.980- 71 0.98 67 0.98 1 2.09 36 0.864 0.896 0.520- 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 0.887 0.179- 89 0.99 93 0.99 3 2.08 46 0.200 0.887 0.321- 90 0.99 94 0.99 3 2.08 47 0.087 0.113 0.821- 91 0.99 95 0.99 4 2.08 48 0.800 0.113 0.679- 92 0.99 96 0.99 4 2.08 49 0.966 0.378 0.080- 25 0.99 50 0.656 0.378 0.420- 26 0.99 51 0.034 0.622 0.920- 27 0.99 52 0.344 0.622 0.580- 28 0.99 53 0.709 0.644 0.057- 25 0.99 54 0.647 0.644 0.443- 26 0.99 55 0.291 0.356 0.943- 27 0.99 56 0.353 0.356 0.557- 28 0.99 57 0.279 0.414 0.067- 29 0.99 58 0.306 0.414 0.433- 30 0.99 59 0.721 0.586 0.933- 31 0.99 60 0.694 0.586 0.567- 32 0.99 61 0.325 0.602 0.089- 29 0.99 62 0.073 0.602 0.411- 30 0.99 63 0.675 0.398 0.911- 31 0.99 64 0.927 0.398 0.589- 32 0.99 65 0.667 0.262 0.051- 33 0.98 66 0.071 0.262 0.449- 34 0.98 67 0.333 0.738 0.949- 35 0.98 68 0.929 0.738 0.551- 36 0.98 69 0.691 0.068 0.996- 33 0.98 70 0.241 0.068 0.504- 34 0.98 71 0.309 0.932 0.004- 35 0.98 72 0.759 0.932 0.496- 36 0.98 73 0.735 0.197 0.310- 37 0.99 74 0.068 0.197 0.190- 38 0.99 75 0.265 0.803 0.690- 39 0.99 76 0.932 0.803 0.810- 40 0.99 77 0.673 0.515 0.299- 37 1.00 78 0.812 0.515 0.201- 38 1.00 79 0.327 0.485 0.701- 39 1.00 80 0.188 0.485 0.799- 40 1.00 81 0.291 0.267 0.301- 41 0.99 82 0.442 0.267 0.199- 42 0.99 83 0.709 0.733 0.699- 43 0.99 84 0.558 0.733 0.801- 44 0.99 85 0.079 0.424 0.265- 41 0.98 86 0.498 0.424 0.235- 42 0.98 87 0.921 0.576 0.735- 43 0.98 88 0.502 0.576 0.765- 44 0.98 89 0.005 0.659 0.158- 45 0.99 90 0.336 0.659 0.342- 46 0.99 91 0.995 0.341 0.842- 47 0.99 92 0.664 0.341 0.658- 48 0.99 93 0.788 0.103 0.155- 45 0.99 94 0.109 0.103 0.345- 46 0.99 95 0.212 0.897 0.845- 47 0.99 96 0.891 0.897 0.655- 48 0.99 LATTYP: Found a base centered monoclinic cell. ALAT = 10.1242685414 B/A-ratio = 0.7142660282 C/A-ratio = 2.4492423194 COS(beta) = -0.1719388342 Lattice vectors: A1 = ( 5.0618608300, -3.6157105400, -0.0526142700) A2 = ( 5.0618608400, 3.6157105400, -0.0526142800) A3 = ( -4.0094083400, 0.0000000000, 24.4704983300) 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 : 894.2036 direct lattice vectors reciprocal lattice vectors 10.123721670 0.000000000 -0.105228550 0.098946415 -0.138285406 0.016212035 5.061860840 3.615710540 -0.052614280 0.000000000 0.276570812 0.000000000 -4.009408340 0.000000000 24.470498330 0.000425491 0.000000000 0.040935250 length of vectors 10.124268541 6.220817160 24.796786964 0.170810060 0.276570812 0.040937461 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.060132180 0.879735630 0.250000000 0.939867820 0.120264370 0.750000000 0.422381490 0.894970180 0.123378700 0.682648330 0.894970180 0.376621300 0.577618510 0.105029820 0.876621300 0.317351670 0.105029820 0.623378700 0.179863140 0.191376110 0.135302790 0.628760740 0.191376110 0.364697210 0.820136860 0.808623890 0.864697210 0.371239260 0.808623890 0.635302790 0.546923270 0.882169200 0.168019290 0.570907520 0.882169200 0.331980710 0.453076730 0.117830800 0.831980710 0.429092480 0.117830800 0.668019290 0.423319390 0.980182930 0.069815970 0.596497680 0.980182930 0.430184030 0.576680610 0.019817070 0.930184030 0.403502320 0.019817070 0.569815970 0.535619040 0.528825040 0.117931840 0.935555930 0.528825040 0.382068160 0.464380960 0.471174960 0.882068160 0.064444070 0.471174960 0.617931840 0.868065010 0.438424460 0.047386550 0.693510530 0.438424460 0.452613450 0.131934990 0.561575540 0.952613450 0.306489470 0.561575540 0.547386550 0.212635940 0.648944740 0.067389650 0.138419320 0.648944740 0.432610350 0.787364060 0.351055260 0.932610350 0.861580680 0.351055260 0.567389650 0.759227860 0.104437810 0.020486180 0.136334330 0.104437810 0.479513820 0.240772140 0.895562190 0.979513820 0.863665670 0.895562190 0.520486180 0.735336710 0.293900330 0.281633440 0.970762970 0.293900330 0.218366560 0.264663290 0.706099670 0.718366560 0.029237030 0.706099670 0.781633440 0.139129570 0.487870120 0.281097420 0.373000310 0.487870120 0.218902580 0.860870430 0.512129880 0.718902580 0.626999690 0.512129880 0.781097420 0.913300380 0.886566710 0.179110480 0.200132910 0.886566710 0.320889520 0.086699620 0.113433290 0.820889520 0.799867090 0.113433290 0.679110480 0.966039070 0.378328260 0.079755050 0.655632670 0.378328260 0.420244950 0.033960930 0.621671740 0.920244950 0.344367330 0.621671740 0.579755050 0.709237120 0.644090120 0.057157600 0.646672760 0.644090120 0.442842400 0.290762880 0.355909880 0.942842400 0.353327240 0.355909880 0.557157600 0.279169140 0.414414560 0.066897840 0.306416300 0.414414560 0.433102160 0.720830860 0.585585440 0.933102160 0.693583700 0.585585440 0.566897840 0.325499630 0.601857760 0.089317430 0.072642610 0.601857760 0.410682570 0.674500370 0.398142240 0.910682570 0.927357390 0.398142240 0.589317430 0.667397820 0.261587520 0.051432120 0.071014660 0.261587520 0.448567880 0.332602180 0.738412480 0.948567880 0.928985340 0.738412480 0.551432120 0.691114420 0.067637880 0.996304090 0.241247700 0.067637880 0.503695910 0.308885580 0.932362120 0.003695910 0.758752300 0.932362120 0.496304090 0.734891590 0.196805190 0.309875850 0.068303220 0.196805190 0.190124150 0.265108410 0.803194810 0.690124150 0.931696780 0.803194810 0.809875850 0.673294040 0.515198230 0.299200910 0.811507730 0.515198230 0.200799090 0.326705960 0.484801770 0.700799090 0.188492270 0.484801770 0.799200910 0.291145140 0.266923670 0.300745080 0.441931190 0.266923670 0.199254920 0.708854860 0.733076330 0.699254920 0.558068810 0.733076330 0.800745080 0.078568880 0.423800570 0.264629810 0.497630550 0.423800570 0.235370190 0.921431120 0.576199430 0.735370190 0.502369450 0.576199430 0.764629810 0.005125280 0.658840220 0.157560630 0.336034500 0.658840220 0.342439370 0.994874720 0.341159780 0.842439370 0.663965500 0.341159780 0.657560630 0.788301890 0.102804150 0.154541170 0.108893960 0.102804150 0.345458830 0.211698110 0.897195850 0.845458830 0.891106040 0.897195850 0.654541170 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) 0.032982138 -0.046095135 0.005404012 0.333333333 -0.000000000 0.000000000 0.000000000 0.069142703 0.000000000 0.000000000 0.250000000 0.000000000 0.000425491 0.000000000 0.040935250 0.000000000 0.000000000 1.000000000 Length of vectors 0.056936687 0.069142703 0.040937461 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 0.032982 -0.046095 0.005404 2.000000 0.000000 0.069143 0.000000 2.000000 0.032982 0.023048 0.005404 2.000000 -0.032982 0.115238 -0.005404 2.000000 0.000000 0.138285 0.000000 1.000000 0.032982 0.092190 0.005404 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= 53825 dimension x,y,z NGX = 90 NGY = 56 NGZ = 224 dimension x,y,z NGXF= 180 NGYF= 112 NGZF= 448 support grid NGXF= 180 NGYF= 112 NGZF= 448 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 14.78, 14.97, 15.02 a.u. NGXF,Y,Z is equivalent to a cutoff of 29.56, 29.93, 30.04 a.u. SYSTEM = M6_341_750_noD2_0.02_e5_accurate POSCAR = M6_341_750_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 = 750.0 eV 55.12 Ry 7.42 a.u. 22.61 13.89 55.37*2*pi/ulx,y,z ENINI = 750.0 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. = 9.31 62.86 Fermi-wavevector in a.u.,A,eV,Ry = 1.162285 2.196400 18.380202 1.350907 Thomas-Fermi vector in A = 2.298848 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 : 750.00 volume of cell : 894.20 direct lattice vectors reciprocal lattice vectors 10.123721670 0.000000000 -0.105228550 0.098946415 -0.138285406 0.016212035 5.061860840 3.615710540 -0.052614280 0.000000000 0.276570812 0.000000000 -4.009408340 0.000000000 24.470498330 0.000425491 0.000000000 0.040935250 length of vectors 10.124268541 6.220817160 24.796786964 0.170810060 0.276570812 0.040937461 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.03298214 -0.04609514 0.00540401 0.167 0.00000000 0.06914270 0.00000000 0.167 0.03298214 0.02304757 0.00540401 0.167 -0.03298214 0.11523784 -0.00540401 0.167 0.00000000 0.13828541 0.00000000 0.083 0.03298214 0.09219027 0.00540401 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 0.06013218 0.87973563 0.25000000 0.93986782 0.12026437 0.75000000 0.42238149 0.89497018 0.12337870 0.68264833 0.89497018 0.37662130 0.57761851 0.10502982 0.87662130 0.31735167 0.10502982 0.62337870 0.17986314 0.19137611 0.13530279 0.62876074 0.19137611 0.36469721 0.82013686 0.80862389 0.86469721 0.37123926 0.80862389 0.63530279 0.54692327 0.88216920 0.16801929 0.57090752 0.88216920 0.33198071 0.45307673 0.11783080 0.83198071 0.42909248 0.11783080 0.66801929 0.42331939 0.98018293 0.06981597 0.59649768 0.98018293 0.43018403 0.57668061 0.01981707 0.93018403 0.40350232 0.01981707 0.56981597 0.53561904 0.52882504 0.11793184 0.93555593 0.52882504 0.38206816 0.46438096 0.47117496 0.88206816 0.06444407 0.47117496 0.61793184 0.86806501 0.43842446 0.04738655 0.69351053 0.43842446 0.45261345 0.13193499 0.56157554 0.95261345 0.30648947 0.56157554 0.54738655 0.21263594 0.64894474 0.06738965 0.13841932 0.64894474 0.43261035 0.78736406 0.35105526 0.93261035 0.86158068 0.35105526 0.56738965 0.75922786 0.10443781 0.02048618 0.13633433 0.10443781 0.47951382 0.24077214 0.89556219 0.97951382 0.86366567 0.89556219 0.52048618 0.73533671 0.29390033 0.28163344 0.97076297 0.29390033 0.21836656 0.26466329 0.70609967 0.71836656 0.02923703 0.70609967 0.78163344 0.13912957 0.48787012 0.28109742 0.37300031 0.48787012 0.21890258 0.86087043 0.51212988 0.71890258 0.62699969 0.51212988 0.78109742 0.91330038 0.88656671 0.17911048 0.20013291 0.88656671 0.32088952 0.08669962 0.11343329 0.82088952 0.79986709 0.11343329 0.67911048 0.96603907 0.37832826 0.07975505 0.65563267 0.37832826 0.42024495 0.03396093 0.62167174 0.92024495 0.34436733 0.62167174 0.57975505 0.70923712 0.64409012 0.05715760 0.64667276 0.64409012 0.44284240 0.29076288 0.35590988 0.94284240 0.35332724 0.35590988 0.55715760 0.27916914 0.41441456 0.06689784 0.30641630 0.41441456 0.43310216 0.72083086 0.58558544 0.93310216 0.69358370 0.58558544 0.56689784 0.32549963 0.60185776 0.08931743 0.07264261 0.60185776 0.41068257 0.67450037 0.39814224 0.91068257 0.92735739 0.39814224 0.58931743 0.66739782 0.26158752 0.05143212 0.07101466 0.26158752 0.44856788 0.33260218 0.73841248 0.94856788 0.92898534 0.73841248 0.55143212 0.69111442 0.06763788 0.99630409 0.24124770 0.06763788 0.50369591 0.30888558 0.93236212 0.00369591 0.75875230 0.93236212 0.49630409 0.73489159 0.19680519 0.30987585 0.06830322 0.19680519 0.19012415 0.26510841 0.80319481 0.69012415 0.93169678 0.80319481 0.80987585 0.67329404 0.51519823 0.29920091 0.81150773 0.51519823 0.20079909 0.32670596 0.48480177 0.70079909 0.18849227 0.48480177 0.79920091 0.29114514 0.26692367 0.30074508 0.44193119 0.26692367 0.19925492 0.70885486 0.73307633 0.69925492 0.55806881 0.73307633 0.80074508 0.07856888 0.42380057 0.26462981 0.49763055 0.42380057 0.23537019 0.92143112 0.57619943 0.73537019 0.50236945 0.57619943 0.76462981 0.00512528 0.65884022 0.15756063 0.33603450 0.65884022 0.34243937 0.99487472 0.34115978 0.84243937 0.66396550 0.34115978 0.65756063 0.78830189 0.10280415 0.15454117 0.10889396 0.10280415 0.34545883 0.21169811 0.89719585 0.84545883 0.89110604 0.89719585 0.65454117 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -2.00470417 0.00000000 12.23524917 4.05950870 3.18086939 6.06501030 7.11666547 0.43484115 18.24764520 8.31161156 3.23595311 2.92760347 9.93112762 3.23595311 9.09718859 2.86456261 0.37975743 21.38505203 1.24504655 0.37975743 15.21546691 2.24711947 0.69196062 3.28193084 5.87189793 0.69196062 8.84808977 8.92905470 2.92374992 21.03072466 5.30427624 2.92374992 15.46456573 9.32865875 3.18966847 4.00754912 8.91408033 3.18966847 8.01724294 1.84751542 0.42604207 20.30510638 2.26209384 0.42604207 16.29541256 8.96719654 3.54405775 1.61231467 9.27554264 3.54405775 10.41247738 2.20897763 0.07165279 22.70034083 1.90063153 0.07165279 13.90017812 7.62645994 1.91207827 2.80166473 10.61627934 1.91207827 9.22312733 3.54971423 1.70363227 21.51099077 0.55989483 1.70363227 15.08952817 10.81730013 1.58521594 1.04515988 7.42543905 1.58521594 10.97963218 0.35887404 2.03049460 23.26749562 3.75073512 2.03049460 13.33302332 5.16734242 2.34639634 1.59253919 2.95167509 2.34639634 10.53748142 6.00883175 1.26931420 22.72011631 8.22449908 1.26931420 13.77517408 8.13272374 0.37761689 0.41591967 -0.01370624 0.37761689 11.71410095 3.04345043 3.23809365 23.89673583 11.18988041 3.23809365 12.59855455 7.80284329 1.06265852 6.79886885 10.43989598 1.06265852 5.22592321 3.37333088 2.55305202 17.51378665 0.73627819 2.55305202 19.08673229 2.75100536 1.76399714 6.83828461 5.36801215 1.76399714 5.29173600 8.42516881 1.85171340 17.47437089 5.80816202 1.85171340 19.02091950 13.01554911 3.20556860 4.24017136 5.22719007 3.20556860 7.78462070 -1.83937494 0.41014194 20.07248414 5.94898410 0.41014194 16.52803480 11.37518511 1.36792548 1.83008546 6.86755407 1.36792548 10.19470660 -0.19901094 2.24778506 22.48257004 4.30862010 2.24778506 14.11794890 10.21124560 2.32884344 1.29015462 8.03149358 2.32884344 10.73463743 0.96492857 1.28686710 23.02250088 3.14468059 1.28686710 13.57801807 4.65571875 1.49840309 1.58584279 3.46329876 1.49840309 10.54417782 6.52045542 2.11730745 22.72681271 7.71287541 2.11730745 13.76847768 5.98367784 2.17614345 2.11972385 2.13533967 2.17614345 10.01029675 5.19249633 1.43956709 22.19293165 9.04083450 1.43956709 14.30235875 7.87445703 0.94582475 1.17457706 0.24456048 0.94582475 10.95544355 3.30171714 2.66988579 23.13807844 10.93161369 2.66988579 13.35721195 3.34443364 0.24455900 24.30377388 0.76517552 0.24455900 12.29674506 7.83174053 3.37115154 0.00888162 10.41099865 3.37115154 12.01591044 7.19361958 0.71159060 7.49513013 0.92539792 0.71159060 4.63489048 3.98255459 2.90411994 16.81752537 10.25077625 2.90411994 19.67776502 8.22448458 1.86280767 7.22363883 10.01825459 1.86280767 4.80115323 2.95168959 1.75290287 17.08901667 1.15791958 1.75290287 19.51150227 3.09279300 0.96511873 7.31470120 5.02622450 0.96511873 4.81531941 8.08338117 2.65059181 16.99795430 6.14994967 2.65059181 19.49733609 1.87962002 1.53234019 6.44505767 6.23939749 1.53234019 5.68496294 9.29655415 2.08337035 17.86759783 4.93677668 2.08337035 18.62769256 2.75511951 2.38217553 3.82038340 5.36389799 2.38217553 8.30963720 8.42105466 1.23353501 20.49227210 5.81227618 1.23353501 16.00301830 7.88131057 0.37171005 3.69333861 0.23770693 0.37171005 8.43668200 3.29486360 3.24400049 20.61931689 10.93846724 3.24400049 15.87597350 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 41645 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 41719 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 41742 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 41683 k-point 5 : -0.3333 0.2500 0.0000 plane waves: 41727 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 41770 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 41728 maximum and minimum number of plane-waves per node : 41770 41645 maximum number of plane-waves: 41770 maximum index in each direction: IXMAX= 22 IYMAX= 13 IZMAX= 55 IXMIN= -22 IYMIN= -14 IZMIN= -55 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 56 NGZ is ok and might be reduce to 224 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 331462. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 185890. kBytes fftplans : 14513. kBytes grid : 66990. kBytes one-center: 778. kBytes wavefun : 33291. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 27 NGZ =111 (NGX =180 NGY =112 NGZ =448) gives a total of 134865 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 2154 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.184 Maximum number of real-space cells 4x 7x 1 Maximum number of reciprocal cells 3x 2x 6 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2350949E+04 (-0.1976104E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -7366.73714027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1093.97715696 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01138733 eigenvalues EBANDS = -793.58835699 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2350.94898481 eV energy without entropy = 2350.96037214 energy(sigma->0) = 2350.95467847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2715390E+04 (-0.2630199E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -7366.73714027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1093.97715696 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3508.98932333 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.44059420 eV energy without entropy = -364.44059420 energy(sigma->0) = -364.44059420 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1931735E+03 (-0.1920884E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -7366.73714027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1093.97715696 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3702.16282247 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -557.61409335 eV energy without entropy = -557.61409335 energy(sigma->0) = -557.61409335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2578973E+01 (-0.2568950E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -7366.73714027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1093.97715696 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3704.74179536 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -560.19306624 eV energy without entropy = -560.19306624 energy(sigma->0) = -560.19306624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4459655E-01 (-0.4456467E-01) number of electron 320.0000021 magnetization augmentation part 29.7186457 magnetization Broyden mixing: rms(total) = 0.91056E+01 rms(broyden)= 0.91055E+01 rms(prec ) = 0.92401E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -7366.73714027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1093.97715696 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3704.78639191 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -560.23766279 eV energy without entropy = -560.23766279 energy(sigma->0) = -560.23766279 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5388005E+02 (-0.1905643E+02) number of electron 320.0000018 magnetization augmentation part 24.6650280 magnetization Broyden mixing: rms(total) = 0.40218E+01 rms(broyden)= 0.40217E+01 rms(prec ) = 0.40371E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 1.4285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -8012.58027000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1137.61124712 PAW double counting = 22349.11696850 -22213.89636161 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3036.07860557 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.35760914 eV energy without entropy = -506.35760914 energy(sigma->0) = -506.35760914 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.1390206E+00 (-0.1096738E+01) number of electron 320.0000017 magnetization augmentation part 24.3250809 magnetization Broyden mixing: rms(total) = 0.18677E+01 rms(broyden)= 0.18677E+01 rms(prec ) = 0.18758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6161 0.9934 2.2388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -8124.62234598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1145.65116555 PAW double counting = 29884.99975060 -29748.66548882 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2933.05108227 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.21858851 eV energy without entropy = -506.21858851 energy(sigma->0) = -506.21858851 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1883682E+00 (-0.7674820E-01) number of electron 320.0000017 magnetization augmentation part 24.5353654 magnetization Broyden mixing: rms(total) = 0.26922E+00 rms(broyden)= 0.26922E+00 rms(prec ) = 0.27270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 2.3578 1.0855 1.0855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -8163.96604893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1149.00802037 PAW double counting = 34664.00436616 -34526.93069233 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2897.61527799 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.03022030 eV energy without entropy = -506.03022030 energy(sigma->0) = -506.03022030 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.1552231E-01 (-0.6704332E-02) number of electron 320.0000017 magnetization augmentation part 24.4694959 magnetization Broyden mixing: rms(total) = 0.91259E-01 rms(broyden)= 0.91259E-01 rms(prec ) = 0.93276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5815 2.5423 1.0071 1.0071 1.7694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -8180.82381902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.28088042 PAW double counting = 34878.61403517 -34741.90594350 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2881.68030809 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.04574261 eV energy without entropy = -506.04574261 energy(sigma->0) = -506.04574261 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.1288014E-01 (-0.1397976E-02) number of electron 320.0000017 magnetization augmentation part 24.4617440 magnetization Broyden mixing: rms(total) = 0.29221E-01 rms(broyden)= 0.29221E-01 rms(prec ) = 0.30049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5755 2.5155 2.3383 1.0570 1.0570 0.9097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -8186.95065591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.77796284 PAW double counting = 34866.27980022 -34729.67568284 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2875.95945947 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.05862274 eV energy without entropy = -506.05862274 energy(sigma->0) = -506.05862274 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.2042083E-02 (-0.2771776E-03) number of electron 320.0000017 magnetization augmentation part 24.4691268 magnetization Broyden mixing: rms(total) = 0.77471E-02 rms(broyden)= 0.77468E-02 rms(prec ) = 0.83314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 2.6374 2.3505 1.0166 1.0166 1.0633 1.0633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -8186.75048895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.76890148 PAW double counting = 34733.49632075 -34596.90212393 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2876.14268659 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.06066483 eV energy without entropy = -506.06066483 energy(sigma->0) = -506.06066483 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.3153172E-03 (-0.4858648E-04) number of electron 320.0000017 magnetization augmentation part 24.4686639 magnetization Broyden mixing: rms(total) = 0.56132E-02 rms(broyden)= 0.56132E-02 rms(prec ) = 0.59265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 2.7570 2.4883 0.9398 1.1670 1.1670 1.0950 1.0950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -8187.27231917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.80742651 PAW double counting = 34726.07210499 -34589.47916642 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2875.65843847 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.06098015 eV energy without entropy = -506.06098015 energy(sigma->0) = -506.06098015 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.9156703E-04 (-0.9595647E-05) number of electron 320.0000017 magnetization augmentation part 24.4693499 magnetization Broyden mixing: rms(total) = 0.33124E-02 rms(broyden)= 0.33123E-02 rms(prec ) = 0.34899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6118 3.0299 2.4535 2.3274 0.9534 1.0539 1.0539 1.0112 1.0112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = -10265.89288915 -Hartree energ DENC = -8187.41955453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.81810500 PAW double counting = 34715.10947185 -34578.51222096 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2875.52628548 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.06107171 eV energy without entropy = -506.06107171 energy(sigma->0) = -506.06107171 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.7571067E-05 (-0.4477241E-05) number of electron 320.0000017 magnetization augmentation part 24.4693499 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 441.57857157 Ewald energy TEWEN = 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0610792837 eV energy without entropy= -506.0610792837 energy(sigma->0) = -506.06107928 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.2080716E-02 (-0.6690019E-01) number of electron 320.0000016 magnetization augmentation part 24.4810407 magnetization free energy = -0.506063152429E+03 energy without entropy= -0.506063152429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.8623177E-04 (-0.1478535E-02) number of electron 320.0000016 magnetization augmentation part 24.4712403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 1.1937 free energy = -0.506063238661E+03 energy without entropy= -0.506063238661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2318375E-03 (-0.1033467E-03) number of electron 320.0000016 magnetization augmentation part 24.4661112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4781 1.1040 1.8521 free energy = -0.506063006823E+03 energy without entropy= -0.506063006823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5666987E-04 (-0.2103429E-04) number of electron 320.0000016 magnetization augmentation part 24.4683393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4451 2.3621 0.9866 0.9866 free energy = -0.506062950153E+03 energy without entropy= -0.506062950153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5132475E-05 (-0.3220710E-05) number of electron 320.0000016 magnetization augmentation part 24.4683393 magnetization free energy = -0.506062945021E+03 energy without entropy= -0.506062945021E+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 -39.4070 2 -39.4070 3 -39.7750 4 -39.7750 5 -95.8376 6 -95.8376 7 -95.8376 8 -95.8376 9 -75.4928 10 -75.4928 11 -75.4928 12 -75.4928 13 -75.4328 14 -75.4328 15 -75.4328 16 -75.4328 17 -75.4492 18 -75.4492 19 -75.4492 20 -75.4492 21 -75.4736 22 -75.4736 23 -75.4736 24 -75.4736 25 -75.5387 26 -75.5387 27 -75.5387 28 -75.5387 29 -75.3725 30 -75.3725 31 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0.064940 9.93058 3.23620 9.09651 0.007204 -0.033293 -0.064940 2.85749 0.37976 21.38868 0.007204 0.033293 -0.064940 1.24074 0.37976 15.21595 -0.007204 0.033293 0.064940 2.24613 0.69078 3.28137 0.017255 -0.029286 -0.016579 5.87128 0.69078 8.84767 -0.017255 -0.029286 0.016579 8.92519 2.92518 21.03109 -0.017255 0.029286 0.016579 5.30004 2.92518 15.46478 0.017255 0.029286 -0.016579 9.33127 3.18867 4.00629 -0.033536 -0.016438 -0.052743 8.91314 3.18867 8.01400 0.033536 -0.016438 0.052743 1.84006 0.42729 20.30617 0.033536 0.016438 0.052743 2.25818 0.42729 16.29846 -0.033536 0.016438 -0.052743 8.96979 3.54656 1.60887 -0.007684 0.016410 0.010089 9.27462 3.54656 10.41141 0.007684 0.016410 -0.010089 2.20153 0.06940 22.70358 0.007684 -0.016410 -0.010089 1.89671 0.06940 13.90104 -0.007684 -0.016410 0.010089 7.62597 1.91178 2.79986 0.019552 0.045357 -0.010777 10.61844 1.91178 9.22042 -0.019552 0.045357 0.010777 3.54535 1.70418 21.51259 -0.019552 -0.045357 0.010777 0.55288 1.70418 15.09203 0.019552 -0.045357 -0.010777 10.82026 1.58511 1.04173 -0.031970 0.004656 -0.034450 7.42415 1.58511 10.97856 0.031970 0.004656 0.034450 0.35107 2.03085 23.27073 0.031970 -0.004656 0.034450 3.74717 2.03085 13.33390 -0.031970 -0.004656 -0.034450 5.16911 2.34599 1.59102 -0.067024 -0.008825 -0.052258 2.94830 2.34599 10.53802 0.067024 -0.008825 0.052258 6.00221 1.26997 22.72144 0.067024 0.008825 0.052258 8.22302 1.26997 13.77444 -0.067024 0.008825 -0.052258 8.13388 0.37753 0.41451 0.041315 -0.046080 -0.019180 -0.01647 0.37753 11.71453 -0.041315 -0.046080 0.019180 3.03744 3.23843 23.89794 -0.041315 0.046080 0.019180 11.18779 3.23843 12.59793 0.041315 0.046080 -0.019180 7.80242 1.06227 6.79696 -0.015952 0.001390 0.032769 10.44199 1.06227 5.22333 0.015952 0.001390 -0.032769 3.36890 2.55369 17.51550 0.015952 -0.001390 -0.032769 0.72933 2.55369 19.08913 -0.015952 -0.001390 0.032769 2.74954 1.76381 6.83648 0.033332 -0.000435 -0.020285 5.36788 1.76381 5.29256 -0.033332 -0.000435 0.020285 8.42179 1.85215 17.47598 -0.033332 0.000435 0.020285 5.80345 1.85215 19.01990 0.033332 0.000435 -0.020285 13.01922 3.20459 4.23579 0.033936 0.035303 0.050931 5.22518 3.20459 7.78449 -0.033936 0.035303 -0.050931 -1.84790 0.41137 20.07666 -0.033936 -0.035303 -0.050931 5.94614 0.41137 16.52796 0.033936 -0.035303 0.050931 11.37738 1.36718 1.82581 0.006122 -0.022125 0.023973 6.86703 1.36718 10.19447 -0.006122 -0.022125 -0.023973 -0.20605 2.24878 22.48664 -0.006122 0.022125 -0.023973 4.30429 2.24878 14.11798 0.006122 0.022125 0.023973 10.21379 2.32853 1.28636 0.001764 -0.012811 -0.008108 8.03062 2.32853 10.73392 -0.001764 -0.012811 0.008108 0.95753 1.28743 23.02609 -0.001764 0.012811 0.008108 3.14071 1.28743 13.57853 0.001764 0.012811 -0.008108 4.65642 1.49784 1.58402 0.015173 0.011168 -0.004567 3.46099 1.49784 10.54502 -0.015173 0.011168 0.004567 6.51491 2.11812 22.72844 -0.015173 -0.011168 0.004567 7.71033 2.11812 13.76744 0.015173 -0.011168 -0.004567 5.98413 2.17709 2.11733 0.046130 -0.003177 0.029631 2.13328 2.17709 10.01171 -0.046130 -0.003177 -0.029631 5.18719 1.43887 22.19513 -0.046130 0.003177 -0.029631 9.03805 1.43887 14.30074 0.046130 0.003177 0.029631 7.87629 0.94586 1.17118 -0.032206 0.038814 0.037809 0.24112 0.94586 10.95785 0.032206 0.038814 -0.037809 3.29504 2.67010 23.14127 0.032206 -0.038814 -0.037809 10.93020 2.67010 13.35460 -0.032206 -0.038814 0.037809 3.33819 0.24465 24.30558 -0.008645 0.000687 -0.025682 0.76004 0.24465 12.29905 0.008645 0.000687 0.025682 7.83313 3.37131 0.00688 0.008645 -0.000687 0.025682 10.41128 3.37131 12.01341 -0.008645 -0.000687 -0.025682 7.19351 0.71123 7.49460 0.022013 -0.000615 -0.008160 0.92390 0.71123 4.63444 -0.022013 -0.000615 0.008160 3.97781 2.90473 16.81785 -0.022013 0.000615 0.008160 10.24743 2.90473 19.67802 0.022013 0.000615 -0.008160 8.22509 1.86267 7.22222 -0.001376 -0.022867 -0.003664 10.01932 1.86267 4.79807 0.001376 -0.022867 0.003664 2.94623 1.75329 17.09024 0.001376 0.022867 0.003664 1.15201 1.75329 19.51439 -0.001376 0.022867 -0.003664 3.09042 0.96536 7.31433 -0.013939 0.005851 -0.010862 5.02699 0.96536 4.81471 0.013939 0.005851 0.010862 8.08090 2.65060 16.99813 0.013939 -0.005851 0.010862 6.14433 2.65060 19.49775 -0.013939 -0.005851 -0.010862 1.87829 1.53249 6.44480 -0.024772 -0.004587 -0.028286 6.23912 1.53249 5.68424 0.024772 -0.004587 0.028286 9.29303 2.08347 17.86765 0.024772 0.004587 0.028286 4.93220 2.08347 18.62822 -0.024772 0.004587 -0.028286 2.75459 2.38312 3.82037 -0.012225 -0.046840 -0.037802 5.36282 2.38312 8.30867 0.012225 -0.046840 0.037802 8.41673 1.23284 20.49208 0.012225 0.046840 0.037802 5.80851 1.23284 16.00379 -0.012225 0.046840 -0.037802 7.88307 0.37174 3.69321 0.005671 0.009933 0.021071 0.23434 0.37174 8.43582 -0.005671 0.009933 -0.021071 3.28825 3.24422 20.61924 -0.005671 -0.009933 -0.021071 10.93698 3.24422 15.87663 0.005671 -0.009933 0.021071 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0629450209 eV energy without entropy= -506.0629450209 energy(sigma->0) = -506.06294502 d Force = 0.1258172E-02[-0.131E-02, 0.383E-02] d Energy = 0.1865737E-02-0.608E-03 d Force = 0.2013430E+01[ 0.201E+01, 0.202E+01] d Ewald =-0.6102758E+00 0.262E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.001866 1 .order -0.001852 -0.004564 0.000861 (g-gl).g = 0.456E-02 g.g = 0.456E-02 gl.gl = 0.000E+00 g(Force) = 0.383E-02 g(Stress)= 0.737E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.84130 (harmonic = 0.84130) maximal distance =0.00190250 next E = -506.062999 (d E = -0.00192) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.6911371E-04 (-0.1677837E-02) number of electron 320.0000016 magnetization augmentation part 24.4657469 magnetization free energy = -0.506063019267E+03 energy without entropy= -0.506063019267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.3339559E-05 (-0.3637785E-04) number of electron 320.0000016 magnetization augmentation part 24.4674242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2273 1.2273 free energy = -0.506063015928E+03 energy without entropy= -0.506063015928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.6163384E-05 (-0.3160470E-05) number of electron 320.0000016 magnetization augmentation part 24.4674242 magnetization free energy = -0.506063009764E+03 energy without entropy= -0.506063009764E+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 -39.4058 2 -39.4058 3 -39.7735 4 -39.7735 5 -95.8363 6 -95.8363 7 -95.8363 8 -95.8363 9 -75.4932 10 -75.4932 11 -75.4932 12 -75.4932 13 -75.4335 14 -75.4335 15 -75.4335 16 -75.4335 17 -75.4456 18 -75.4456 19 -75.4456 20 -75.4456 21 -75.4743 22 -75.4743 23 -75.4743 24 -75.4743 25 -75.5376 26 -75.5376 27 -75.5376 28 -75.5376 29 -75.3727 30 -75.3727 31 -75.3727 32 -75.3727 33 -75.7033 34 -75.7033 35 -75.7033 36 -75.7033 37 -76.0081 38 -76.0081 39 -76.0081 40 -76.0081 41 -75.6940 42 -75.6940 43 -75.6940 44 -75.6940 45 -75.7624 46 -75.7624 47 -75.7624 48 -75.7624 49 -39.0936 50 -39.0936 51 -39.0936 52 -39.0936 53 -39.0140 54 -39.0140 55 -39.0140 56 -39.0140 57 -38.8013 58 -38.8013 59 -38.8013 60 -38.8013 61 -38.9811 62 -38.9811 63 -38.9811 64 -38.9811 65 -39.3305 66 -39.3305 67 -39.3305 68 -39.3305 69 -39.3003 70 -39.3003 71 -39.3003 72 -39.3003 73 -39.4392 74 -39.4392 75 -39.4392 76 -39.4392 77 -39.1507 78 -39.1507 79 -39.1507 80 -39.1507 81 -39.0382 82 -39.0382 83 -39.0382 84 -39.0382 85 -39.2977 86 -39.2977 87 -39.2977 88 -39.2977 89 -39.2992 90 -39.2992 91 -39.2992 92 -39.2992 93 -39.2070 94 -39.2070 95 -39.2070 96 -39.2070 E-fermi : -1.4378 XC(G=0): -8.1415 alpha+bet : -6.5094 Fermi energy: -1.4378077734 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1626 2.00000 2 -24.1617 2.00000 3 -24.1608 2.00000 4 -24.1599 2.00000 5 -20.8139 2.00000 6 -20.8100 2.00000 7 -20.6311 2.00000 8 -20.6140 2.00000 9 -20.5370 2.00000 10 -20.5259 2.00000 11 -20.4096 2.00000 12 -20.3996 2.00000 13 -20.3948 2.00000 14 -20.3800 2.00000 15 -20.3389 2.00000 16 -20.3188 2.00000 17 -20.3086 2.00000 18 -20.2995 2.00000 19 -20.2853 2.00000 20 -20.2699 2.00000 21 -20.2170 2.00000 22 -20.2162 2.00000 23 -20.2143 2.00000 24 -20.2139 2.00000 25 -20.1370 2.00000 26 -20.1231 2.00000 27 -20.0642 2.00000 28 -20.0587 2.00000 29 -19.9278 2.00000 30 -19.9268 2.00000 31 -19.9191 2.00000 32 -19.9170 2.00000 33 -19.8727 2.00000 34 -19.8718 2.00000 35 -19.8675 2.00000 36 -19.8669 2.00000 37 -19.8332 2.00000 38 -19.8174 2.00000 39 -19.8008 2.00000 40 -19.7885 2.00000 41 -10.0922 2.00000 42 -10.0602 2.00000 43 -10.0437 2.00000 44 -10.0099 2.00000 45 -8.8804 2.00000 46 -8.8689 2.00000 47 -8.7957 2.00000 48 -8.7780 2.00000 49 -8.7473 2.00000 50 -8.7265 2.00000 51 -8.6912 2.00000 52 -8.6751 2.00000 53 -8.5682 2.00000 54 -8.5643 2.00000 55 -8.5562 2.00000 56 -8.5344 2.00000 57 -8.5051 2.00000 58 -8.4961 2.00000 59 -8.4239 2.00000 60 -8.3971 2.00000 61 -8.2617 2.00000 62 -8.2534 2.00000 63 -8.2454 2.00000 64 -8.2199 2.00000 65 -8.0922 2.00000 66 -8.0865 2.00000 67 -8.0499 2.00000 68 -8.0377 2.00000 69 -7.3441 2.00000 70 -7.3243 2.00000 71 -7.3078 2.00000 72 -7.2991 2.00000 73 -7.1488 2.00000 74 -7.0868 2.00000 75 -6.9987 2.00000 76 -6.9225 2.00000 77 -6.7808 2.00000 78 -6.7688 2.00000 79 -6.6651 2.00000 80 -6.6586 2.00000 81 -6.2268 2.00000 82 -6.2177 2.00000 83 -6.1868 2.00000 84 -6.1810 2.00000 85 -5.6872 2.00000 86 -5.6721 2.00000 87 -5.5249 2.00000 88 -5.5048 2.00000 89 -5.3328 2.00000 90 -5.3320 2.00000 91 -5.1481 2.00000 92 -5.1038 2.00000 93 -5.0618 2.00000 94 -5.0495 2.00000 95 -4.9928 2.00000 96 -4.9551 2.00000 97 -4.9419 2.00000 98 -4.9271 2.00000 99 -4.9038 2.00000 100 -4.8117 2.00000 101 -4.7443 2.00000 102 -4.7391 2.00000 103 -4.5853 2.00000 104 -4.5776 2.00000 105 -3.9678 2.00000 106 -3.9649 2.00000 107 -3.9320 2.00000 108 -3.9256 2.00000 109 -3.9101 2.00000 110 -3.9011 2.00000 111 -3.8719 2.00000 112 -3.8556 2.00000 113 -3.7946 2.00000 114 -3.7778 2.00000 115 -3.7007 2.00000 116 -3.6497 2.00000 117 -3.5868 2.00000 118 -3.5754 2.00000 119 -3.5735 2.00000 120 -3.5719 2.00000 121 -3.5372 2.00000 122 -3.5264 2.00000 123 -3.5235 2.00000 124 -3.5181 2.00000 125 -3.3521 2.00000 126 -3.3438 2.00000 127 -3.3124 2.00000 128 -3.3097 2.00000 129 -3.0467 2.00000 130 -3.0453 2.00000 131 -2.7160 2.00000 132 -2.7129 2.00000 133 -2.6570 2.00000 134 -2.6442 2.00000 135 -2.6105 2.00000 136 -2.5965 2.00000 137 -2.5112 2.00000 138 -2.4786 2.00000 139 -2.4586 2.00000 140 -2.4518 2.00000 141 -2.4382 2.00000 142 -2.3733 2.00000 143 -2.3083 2.00000 144 -2.2815 2.00000 145 -2.1373 2.00000 146 -2.1266 2.00000 147 -2.0252 2.00000 148 -2.0054 2.00000 149 -1.8834 2.00000 150 -1.8813 2.00000 151 -1.8766 2.00000 152 -1.8701 2.00000 153 -1.8551 2.00000 154 -1.8523 2.00000 155 -1.8494 2.00000 156 -1.8485 2.00000 157 -1.8021 2.00000 158 -1.7638 2.00000 159 -1.7277 2.00000 160 -1.6992 2.00000 161 3.5117 0.00000 162 3.9168 0.00000 163 3.9796 0.00000 164 4.8035 0.00000 165 5.2690 0.00000 166 5.9891 0.00000 167 6.4103 0.00000 168 6.5746 0.00000 169 6.6137 0.00000 170 6.7831 0.00000 171 6.8200 0.00000 172 6.9244 0.00000 173 6.9287 0.00000 174 6.9899 0.00000 175 7.0625 0.00000 176 7.0796 0.00000 177 7.1537 0.00000 178 7.2230 0.00000 179 7.3359 0.00000 180 7.5027 0.00000 181 7.5499 0.00000 182 7.6141 0.00000 183 7.6651 0.00000 184 7.6886 0.00000 185 7.8250 0.00000 186 7.8407 0.00000 187 7.8682 0.00000 188 7.9890 0.00000 189 8.1090 0.00000 190 8.1736 0.00000 191 8.2522 0.00000 192 8.2712 0.00000 193 8.3601 0.00000 194 8.3982 0.00000 195 8.5565 0.00000 196 8.5873 0.00000 197 8.6402 0.00000 198 8.7238 0.00000 199 8.7483 0.00000 200 8.7911 0.00000 201 8.8534 0.00000 202 8.9356 0.00000 203 8.9504 0.00000 204 9.0867 0.00000 205 9.0876 0.00000 206 9.1385 0.00000 207 9.1807 0.00000 208 9.1989 0.00000 209 9.3585 0.00000 210 9.3768 0.00000 211 9.3840 0.00000 212 9.4273 0.00000 213 9.6263 0.00000 214 9.7750 0.00000 215 9.8162 0.00000 216 9.8305 0.00000 217 9.9214 0.00000 218 9.9832 0.00000 219 10.0211 0.00000 220 10.1450 0.00000 221 10.1541 0.00000 222 10.2035 0.00000 223 10.2701 0.00000 224 10.2748 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1578 2.00000 2 -24.1571 2.00000 3 -24.1565 2.00000 4 -24.1554 2.00000 5 -20.7843 2.00000 6 -20.7832 2.00000 7 -20.6557 2.00000 8 -20.6489 2.00000 9 -20.5259 2.00000 10 -20.5221 2.00000 11 -20.4844 2.00000 12 -20.4499 2.00000 13 -20.4476 2.00000 14 -20.3989 2.00000 15 -20.3600 2.00000 16 -20.3492 2.00000 17 -20.3227 2.00000 18 -20.3077 2.00000 19 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3.24419 20.61925 -0.006507 -0.008351 -0.024491 10.93722 3.24419 15.87653 0.006507 -0.008351 0.024491 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0630097642 eV energy without entropy= -506.0630097642 energy(sigma->0) = -506.06300976 d Force = 0.1390482E-03[ 0.700E-04, 0.208E-03] d Energy = 0.6474325E-04 0.743E-04 d Force =-0.3186682E+00[-0.319E+00,-0.319E+00] d Ewald = 0.9758433E-01-0.416E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1483072E-02 (-0.1474250E-01) number of electron 320.0000015 magnetization augmentation part 24.4729625 magnetization free energy = -0.506064499000E+03 energy without entropy= -0.506064499000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2191967E-04 (-0.2981518E-03) number of electron 320.0000015 magnetization augmentation part 24.4672011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1285 1.1285 free energy = -0.506064520919E+03 energy without entropy= -0.506064520919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5154137E-04 (-0.1234168E-04) number of electron 320.0000015 magnetization augmentation part 24.4656136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 1.0992 1.6003 free energy = -0.506064469378E+03 energy without entropy= -0.506064469378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1335734E-04 (-0.2564775E-05) number of electron 320.0000015 magnetization augmentation part 24.4663286 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 2.2245 1.0017 1.0017 free energy = -0.506064456021E+03 energy without entropy= -0.506064456021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1400196E-05 (-0.6905003E-06) number of electron 320.0000015 magnetization augmentation part 24.4663286 magnetization free energy = -0.506064454620E+03 energy without entropy= -0.506064454620E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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-.173E-12 -.136E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 -2.01135 -0.00000 12.23886 -0.000000 -0.000000 -0.000000 4.05845 3.18362 6.06442 0.000000 0.010049 -0.000000 7.11122 0.43240 18.24828 -0.000000 -0.010049 0.000000 8.31455 3.23594 2.92324 -0.003404 -0.011314 0.024822 9.93059 3.23594 9.09559 0.003404 -0.011314 -0.024822 2.85512 0.38008 21.38946 0.003404 0.011314 -0.024822 1.23907 0.38008 15.21711 -0.003404 0.011314 0.024822 2.24601 0.69020 3.28107 0.013375 -0.019659 -0.009956 5.87088 0.69020 8.84777 -0.013375 -0.019659 0.009956 8.92365 2.92582 21.03163 -0.013375 0.019659 0.009956 5.29879 2.92582 15.46493 0.013375 0.019659 -0.009956 9.33185 3.18825 4.00525 -0.022969 -0.017517 -0.039492 8.91329 3.18825 8.01358 0.022969 -0.017517 0.039492 1.83782 0.42777 20.30745 0.022969 0.017517 0.039492 2.25637 0.42777 16.29912 -0.022969 0.017517 -0.039492 8.97068 3.54736 1.60782 -0.019424 0.001075 0.034385 9.27446 3.54736 10.41101 0.019424 0.001075 -0.034385 2.19899 0.06866 22.70488 0.019424 -0.001075 -0.034385 1.89521 0.06866 13.90169 -0.019424 -0.001075 0.034385 7.62623 1.91214 2.79911 0.017808 0.030096 -0.013844 10.61891 1.91214 9.21972 -0.017808 0.030096 0.013844 3.54343 1.70388 21.51359 -0.017808 -0.030096 0.013844 0.55076 1.70388 15.09298 0.017808 -0.030096 -0.013844 10.82110 1.58512 1.04017 -0.013830 -0.007032 -0.017797 7.42404 1.58512 10.97866 0.013830 -0.007032 0.017797 0.34856 2.03090 23.27253 0.013830 0.007032 0.017797 3.74563 2.03090 13.33404 -0.013830 0.007032 -0.017797 5.16908 2.34581 1.58999 -0.023280 0.001591 -0.030254 2.94782 2.34581 10.53885 0.023280 0.001591 0.030254 6.00059 1.27022 22.72271 0.023280 -0.001591 0.030254 8.22185 1.27022 13.77385 -0.023280 -0.001591 -0.030254 8.13488 0.37706 0.41370 0.027011 -0.027167 0.000620 -0.01798 0.37706 11.71515 -0.027011 -0.027167 -0.000620 3.03479 3.23896 23.89900 -0.027011 0.027167 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0.71113 7.49434 0.015861 -0.004278 -0.001145 0.92318 0.71113 4.63451 -0.015861 -0.004278 0.001145 3.97595 2.90489 16.81836 -0.015861 0.004278 0.001145 10.24649 2.90489 19.67819 0.015861 0.004278 -0.001145 8.22530 1.86242 7.22173 -0.002341 -0.020801 -0.002072 10.01984 1.86242 4.79709 0.002341 -0.020801 0.002072 2.94436 1.75360 17.09097 0.002341 0.020801 0.002072 1.14983 1.75360 19.51560 -0.002341 0.020801 -0.002072 3.08955 0.96547 7.31423 -0.011005 0.003950 -0.009702 5.02735 0.96547 4.81462 0.011005 0.003950 0.009702 8.08012 2.65055 16.99847 0.011005 -0.003950 0.009702 6.14232 2.65055 19.49808 -0.011005 -0.003950 -0.009702 1.87756 1.53248 6.44459 -0.011979 -0.000184 -0.023874 6.23933 1.53248 5.68426 0.011979 -0.000184 0.023874 9.29210 2.08354 17.86811 0.011979 0.000184 0.023874 4.93034 2.08354 18.62844 -0.011979 0.000184 -0.023874 2.75432 2.38291 3.82002 -0.007400 -0.024305 -0.021713 5.36258 2.38291 8.30883 0.007400 -0.024305 0.021713 8.41535 1.23311 20.49268 0.007400 0.024305 0.021713 5.80709 1.23311 16.00387 -0.007400 0.024305 -0.021713 7.88376 0.37184 3.69320 0.004918 0.012147 0.017122 0.23314 0.37184 8.43565 -0.004918 0.012147 -0.017122 3.28591 3.24418 20.61950 -0.004918 -0.012147 -0.017122 10.93653 3.24418 15.87705 0.004918 -0.012147 0.017122 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0644546204 eV energy without entropy= -506.0644546204 energy(sigma->0) = -506.06445462 d Force = 0.1219934E-02[ 0.974E-03, 0.147E-02] d Energy = 0.1444856E-02-0.225E-03 d Force = 0.1866132E-01[ 0.187E-01, 0.186E-01] d Ewald =-0.1388579E+01 0.141E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001445 1 .order -0.001445 -0.001724 -0.001167 (g-gl).g = 0.721E-02 g.g = 0.725E-02 gl.gl = 0.456E-02 g(Force) = 0.692E-02 g(Stress)= 0.329E-03 ortho = 0.449E-04 gamma = 1.57935 trial = 0.23532 opt step = 0.72838 (harmonic = 0.72838) maximal distance =0.00338342 next E = -506.065677 (d E = -0.00267) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1526262E-02 (-0.6471476E-01) number of electron 320.0000013 magnetization augmentation part 24.4768877 magnetization free energy = -0.506065982283E+03 energy without entropy= -0.506065982283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.5128758E-04 (-0.1300639E-02) number of electron 320.0000013 magnetization augmentation part 24.4647819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 1.1464 free energy = -0.506066033571E+03 energy without entropy= -0.506066033571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2359578E-03 (-0.5791999E-04) number of electron 320.0000013 magnetization augmentation part 24.4612806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 1.0935 1.6115 free energy = -0.506065797613E+03 energy without entropy= -0.506065797613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5804081E-04 (-0.1204827E-04) number of electron 320.0000013 magnetization augmentation part 24.4630132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.2362 0.9981 0.9981 free energy = -0.506065739572E+03 energy without entropy= -0.506065739572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.6094306E-05 (-0.2631450E-05) number of electron 320.0000013 magnetization augmentation part 24.4630132 magnetization free energy = -0.506065733478E+03 energy without entropy= -0.506065733478E+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 -39.4064 2 -39.4064 3 -39.7826 4 -39.7826 5 -95.8417 6 -95.8417 7 -95.8417 8 -95.8417 9 -75.4934 10 -75.4934 11 -75.4934 12 -75.4934 13 -75.4475 14 -75.4475 15 -75.4475 16 -75.4475 17 -75.4399 18 -75.4399 19 -75.4399 20 -75.4399 21 -75.4858 22 -75.4858 23 -75.4858 24 -75.4858 25 -75.5416 26 -75.5416 27 -75.5416 28 -75.5416 29 -75.3669 30 -75.3669 31 -75.3669 32 -75.3669 33 -75.6981 34 -75.6981 35 -75.6981 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-.602E+00 -.640E+01 -.463E+01 -.109E-03 0.238E-03 -.142E-02 -.669E+01 0.404E+02 -.374E+02 0.729E+01 -.468E+02 0.420E+02 -.602E+00 0.640E+01 -.463E+01 -.109E-03 -.238E-03 -.142E-02 0.669E+01 0.404E+02 0.374E+02 -.729E+01 -.468E+02 -.420E+02 0.602E+00 0.640E+01 0.463E+01 0.109E-03 -.238E-03 0.142E-02 ----------------------------------------------------------------------------------------------- 0.225E-10 0.558E-10 0.193E-09 -.497E-13 0.171E-12 -.490E-12 0.242E-13 0.124E-13 -.888E-14 0.254E-11 -.598E-11 -.485E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 -2.01667 -0.00000 12.24195 -0.000000 0.000000 -0.000000 4.05764 3.18572 6.06406 -0.000000 -0.010942 0.000000 7.10694 0.43051 18.24909 0.000000 0.010942 -0.000000 8.31679 3.23549 2.92083 -0.001956 0.023524 -0.030874 9.93044 3.23549 9.09344 0.001956 0.023524 0.030874 2.84779 0.38075 21.39231 0.001956 -0.023524 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0.017819 9.03584 1.43819 14.30008 -0.028790 -0.006984 -0.017819 7.87824 0.94704 1.16775 -0.011359 -0.005288 -0.018109 0.23704 0.94704 10.96037 0.011359 -0.005288 0.018109 3.28634 2.66920 23.14540 0.011359 0.005288 0.018109 10.92755 2.66920 13.35278 -0.011359 0.005288 -0.018109 3.32864 0.24476 24.30863 -0.006963 0.000494 -0.020664 0.75330 0.24476 12.30338 0.006963 0.000494 0.020664 7.83594 3.37147 0.00451 0.006963 -0.000494 0.020664 10.41129 3.37147 12.00976 -0.006963 -0.000494 -0.020664 7.19412 0.71080 7.49361 0.008746 -0.009348 0.005613 0.92116 0.71080 4.63450 -0.008746 -0.009348 -0.005613 3.97047 2.90543 16.81954 -0.008746 0.009348 -0.005613 10.24342 2.90543 19.67864 0.008746 0.009348 0.005613 8.22595 1.86185 7.22024 -0.008028 -0.022064 -0.001922 10.02128 1.86185 4.79403 0.008028 -0.022064 0.001922 2.93863 1.75438 17.09290 0.008028 0.022064 0.001922 1.14331 1.75438 19.51911 -0.008028 0.022064 -0.001922 3.08693 0.96580 7.31389 -0.003735 0.000715 -0.007760 5.02834 0.96580 4.81422 0.003735 0.000715 0.007760 8.07765 2.65044 16.99925 0.003735 -0.000715 0.007760 6.13624 2.65044 19.49892 -0.003735 -0.000715 -0.007760 1.87560 1.53252 6.44405 0.004197 0.007140 -0.020177 6.23968 1.53252 5.68407 -0.004197 0.007140 0.020177 9.28899 2.08371 17.86910 -0.004197 -0.007140 0.020177 4.92490 2.08371 18.62908 0.004197 -0.007140 -0.020177 2.75357 2.38279 3.81928 -0.000761 0.001520 -0.003505 5.36171 2.38279 8.30883 0.000761 0.001520 0.003505 8.41102 1.23345 20.49386 0.000761 -0.001520 0.003505 5.80287 1.23345 16.00431 -0.000761 -0.001520 -0.003505 7.88578 0.37206 3.69312 0.001692 0.020038 0.001726 0.22950 0.37206 8.43499 -0.001692 0.020038 -0.001726 3.27881 3.24418 20.62002 -0.001692 -0.020038 -0.001726 10.93508 3.24418 15.87816 0.001692 -0.020038 0.001726 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0657334776 eV energy without entropy= -506.0657334776 energy(sigma->0) = -506.06573348 d Force = 0.1004905E-02[-0.319E-04, 0.204E-02] d Energy = 0.1278857E-02-0.274E-03 d Force = 0.3918280E-01[ 0.393E-01, 0.390E-01] d Ewald =-0.2908820E+01 0.295E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1437750E-02 (-0.2885441E-01) number of electron 320.0000010 magnetization augmentation part 24.4705785 magnetization free energy = -0.506067177321E+03 energy without entropy= -0.506067177321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1671283E-03 (-0.6111382E-03) number of electron 320.0000010 magnetization augmentation part 24.4644074 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0220 1.0220 free energy = -0.506067344450E+03 energy without entropy= -0.506067344450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.9844220E-04 (-0.1953845E-04) number of electron 320.0000010 magnetization augmentation part 24.4641496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 1.0554 1.8163 free energy = -0.506067246008E+03 energy without entropy= -0.506067246008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2846152E-04 (-0.8060260E-05) number of electron 320.0000010 magnetization augmentation part 24.4650976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3823 2.2622 0.9423 0.9423 free energy = -0.506067217546E+03 energy without entropy= -0.506067217546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1406072E-05 (-0.1154789E-05) number of electron 320.0000010 magnetization augmentation part 24.4650976 magnetization free energy = -0.506067216140E+03 energy without entropy= -0.506067216140E+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 -39.4058 2 -39.4058 3 -39.7836 4 -39.7836 5 -95.8398 6 -95.8398 7 -95.8398 8 -95.8398 9 -75.4908 10 -75.4908 11 -75.4908 12 -75.4908 13 -75.4454 14 -75.4454 15 -75.4454 16 -75.4454 17 -75.4468 18 -75.4468 19 -75.4468 20 -75.4468 21 -75.4826 22 -75.4826 23 -75.4826 24 -75.4826 25 -75.5453 26 -75.5453 27 -75.5453 28 -75.5453 29 -75.3676 30 -75.3676 31 -75.3676 32 -75.3676 33 -75.6978 34 -75.6978 35 -75.6978 36 -75.6978 37 -76.0273 38 -76.0273 39 -76.0273 40 -76.0273 41 -75.6987 42 -75.6987 43 -75.6987 44 -75.6987 45 -75.7782 46 -75.7782 47 -75.7782 48 -75.7782 49 -39.0926 50 -39.0926 51 -39.0926 52 -39.0926 53 -39.0262 54 -39.0263 55 -39.0262 56 -39.0263 57 -38.7976 58 -38.7976 59 -38.7976 60 -38.7976 61 -38.9637 62 -38.9637 63 -38.9637 64 -38.9637 65 -39.3133 66 -39.3133 67 -39.3133 68 -39.3133 69 -39.2871 70 -39.2871 71 -39.2871 72 -39.2871 73 -39.4618 74 -39.4618 75 -39.4618 76 -39.4618 77 -39.1705 78 -39.1705 79 -39.1705 80 -39.1705 81 -39.0529 82 -39.0529 83 -39.0529 84 -39.0529 85 -39.2975 86 -39.2975 87 -39.2975 88 -39.2975 89 -39.2967 90 -39.2967 91 -39.2967 92 -39.2967 93 -39.2244 94 -39.2244 95 -39.2244 96 -39.2244 E-fermi : -1.4572 XC(G=0): -8.1361 alpha+bet : -6.5020 Fermi energy: -1.4571940376 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1691 2.00000 2 -24.1682 2.00000 3 -24.1673 2.00000 4 -24.1664 2.00000 5 -20.8296 2.00000 6 -20.8262 2.00000 7 -20.6472 2.00000 8 -20.6348 2.00000 9 -20.5300 2.00000 10 -20.5236 2.00000 11 -20.4164 2.00000 12 -20.4078 2.00000 13 -20.4036 2.00000 14 -20.3910 2.00000 15 -20.3411 2.00000 16 -20.3128 2.00000 17 -20.3032 2.00000 18 -20.3024 2.00000 19 -20.2922 2.00000 20 -20.2757 2.00000 21 -20.2196 2.00000 22 -20.2180 2.00000 23 -20.2173 2.00000 24 -20.2162 2.00000 25 -20.1324 2.00000 26 -20.1186 2.00000 27 -20.0580 2.00000 28 -20.0525 2.00000 29 -19.9332 2.00000 30 -19.9325 2.00000 31 -19.9296 2.00000 32 -19.9281 2.00000 33 -19.8806 2.00000 34 -19.8796 2.00000 35 -19.8740 2.00000 36 -19.8738 2.00000 37 -19.8270 2.00000 38 -19.8134 2.00000 39 -19.7976 2.00000 40 -19.7862 2.00000 41 -10.0938 2.00000 42 -10.0617 2.00000 43 -10.0461 2.00000 44 -10.0122 2.00000 45 -8.8910 2.00000 46 -8.8807 2.00000 47 -8.7976 2.00000 48 -8.7830 2.00000 49 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2.00000 152 -1.8773 2.00000 153 -1.8557 2.00000 154 -1.8538 2.00000 155 -1.8496 2.00000 156 -1.8494 2.00000 157 -1.8087 2.00000 158 -1.7707 2.00000 159 -1.7331 2.00000 160 -1.7053 2.00000 161 3.5023 0.00000 162 3.9055 0.00000 163 3.9722 0.00000 164 4.7962 0.00000 165 5.2580 0.00000 166 5.9860 0.00000 167 6.4033 0.00000 168 6.5685 0.00000 169 6.6122 0.00000 170 6.7742 0.00000 171 6.8119 0.00000 172 6.9104 0.00000 173 6.9123 0.00000 174 6.9794 0.00000 175 7.0649 0.00000 176 7.0784 0.00000 177 7.1486 0.00000 178 7.2204 0.00000 179 7.3178 0.00000 180 7.4910 0.00000 181 7.5393 0.00000 182 7.6018 0.00000 183 7.6658 0.00000 184 7.6856 0.00000 185 7.8063 0.00000 186 7.8364 0.00000 187 7.8539 0.00000 188 7.9723 0.00000 189 8.0931 0.00000 190 8.1587 0.00000 191 8.2396 0.00000 192 8.2547 0.00000 193 8.3479 0.00000 194 8.3835 0.00000 195 8.5485 0.00000 196 8.5710 0.00000 197 8.6394 0.00000 198 8.7122 0.00000 199 8.7341 0.00000 200 8.7843 0.00000 201 8.8452 0.00000 202 8.9194 0.00000 203 8.9488 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-0.002249 -0.003898 -0.010336 10.93340 3.24389 15.87705 0.002249 -0.003898 0.010336 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0672161400 eV energy without entropy= -506.0672161400 energy(sigma->0) = -506.06721614 d Force = 0.1335227E-02[ 0.814E-03, 0.186E-02] d Energy = 0.1482662E-02-0.147E-03 d Force =-0.3341048E+01[-0.334E+01,-0.334E+01] d Ewald =-0.4691510E+01 0.135E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001483 1 .order -0.001449 -0.001969 -0.000930 (g-gl).g = 0.622E-02 g.g = 0.627E-02 gl.gl = 0.725E-02 g(Force) = 0.605E-02 g(Stress)= 0.218E-03 ortho = 0.107E-03 gamma = 0.85718 trial = 0.30972 opt step = 0.58678 (harmonic = 0.58678) maximal distance =0.00300316 next E = -506.067599 (d E = -0.00187) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3937715E-03 (-0.2307789E-01) number of electron 320.0000007 magnetization augmentation part 24.4716418 magnetization free energy = -0.506067611318E+03 energy without entropy= -0.506067611318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1455978E-03 (-0.4901228E-03) number of electron 320.0000007 magnetization augmentation part 24.4661352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0191 1.0191 free energy = -0.506067756915E+03 energy without entropy= -0.506067756915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.7625494E-04 (-0.1519038E-04) number of electron 320.0000007 magnetization augmentation part 24.4659154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 1.0512 1.8244 free energy = -0.506067680660E+03 energy without entropy= -0.506067680660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2216225E-04 (-0.6352144E-05) number of electron 320.0000007 magnetization augmentation part 24.4667621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.2674 0.9379 0.9379 free energy = -0.506067658498E+03 energy without entropy= -0.506067658498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1173928E-05 (-0.8986879E-06) number of electron 320.0000007 magnetization augmentation part 24.4667621 magnetization free energy = -0.506067657324E+03 energy without entropy= -0.506067657324E+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 -39.4062 2 -39.4062 3 -39.7837 4 -39.7837 5 -95.8384 6 -95.8384 7 -95.8384 8 -95.8384 9 -75.4884 10 -75.4883 11 -75.4884 12 -75.4883 13 -75.4434 14 -75.4434 15 -75.4434 16 -75.4434 17 -75.4529 18 -75.4529 19 -75.4529 20 -75.4529 21 -75.4798 22 -75.4798 23 -75.4798 24 -75.4798 25 -75.5493 26 -75.5493 27 -75.5493 28 -75.5493 29 -75.3688 30 -75.3688 31 -75.3688 32 -75.3688 33 -75.6983 34 -75.6983 35 -75.6983 36 -75.6983 37 -76.0306 38 -76.0306 39 -76.0306 40 -76.0306 41 -75.6985 42 -75.6985 43 -75.6985 44 -75.6985 45 -75.7805 46 -75.7805 47 -75.7805 48 -75.7805 49 -39.0982 50 -39.0982 51 -39.0982 52 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19.49618 0.001415 -0.001930 -0.009590 1.87309 1.53278 6.44182 0.000984 0.009121 -0.025076 6.23921 1.53278 5.68307 -0.000984 0.009121 0.025076 9.28382 2.08371 17.86725 -0.000984 -0.009121 0.025076 4.91769 2.08371 18.62601 0.000984 -0.009121 -0.025076 2.75235 2.38273 3.81763 0.005381 0.019351 0.013395 5.35995 2.38273 8.30726 -0.005381 0.019351 -0.013395 8.40455 1.23376 20.49145 -0.005381 -0.019351 -0.013395 5.79696 1.23376 16.00181 0.005381 -0.019351 0.013395 7.88729 0.37285 3.69187 0.002782 -0.010574 0.018153 0.22500 0.37285 8.43301 -0.002782 -0.010574 -0.018153 3.26961 3.24364 20.61720 -0.002782 0.010574 -0.018153 10.93190 3.24364 15.87606 0.002782 0.010574 0.018153 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0676573243 eV energy without entropy= -506.0676573243 energy(sigma->0) = -506.06765732 d Force = 0.3100235E-03[-0.108E-03, 0.728E-03] d Energy = 0.4411843E-03-0.131E-03 d Force =-0.2993401E+01[-0.300E+01,-0.299E+01] d Ewald =-0.4201104E+01 0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1200911E-02 (-0.2402322E-01) number of electron 320.0000005 magnetization augmentation part 24.4757132 magnetization free energy = -0.506068859409E+03 energy without entropy= -0.506068859409E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.6658201E-04 (-0.4736486E-03) number of electron 320.0000005 magnetization augmentation part 24.4700108 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 0.9957 free energy = -0.506068925991E+03 energy without entropy= -0.506068925991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.7727038E-04 (-0.1699672E-04) number of electron 320.0000005 magnetization augmentation part 24.4692245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 1.0701 1.6893 free energy = -0.506068848721E+03 energy without entropy= -0.506068848721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2531528E-04 (-0.5812059E-05) number of electron 320.0000005 magnetization augmentation part 24.4701060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3947 2.3071 0.9385 0.9385 free energy = -0.506068823405E+03 energy without entropy= -0.506068823405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2042729E-05 (-0.1006375E-05) number of electron 320.0000005 magnetization augmentation part 24.4701060 magnetization free energy = -0.506068821363E+03 energy without entropy= -0.506068821363E+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 -39.4081 2 -39.4081 3 -39.7849 4 -39.7849 5 -95.8371 6 -95.8371 7 -95.8371 8 -95.8371 9 -75.4933 10 -75.4933 11 -75.4933 12 -75.4933 13 -75.4414 14 -75.4414 15 -75.4414 16 -75.4414 17 -75.4464 18 -75.4464 19 -75.4464 20 -75.4464 21 -75.4803 22 -75.4803 23 -75.4803 24 -75.4803 25 -75.5523 26 -75.5523 27 -75.5523 28 -75.5523 29 -75.3719 30 -75.3719 31 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3.23580 2.91482 -0.015285 -0.005246 0.015226 9.92933 3.23580 9.08780 0.015285 -0.005246 -0.015226 2.83454 0.38075 21.39292 0.015285 0.005246 -0.015226 1.22355 0.38075 15.21994 -0.015285 0.005246 0.015226 2.24454 0.68689 3.27843 -0.017374 0.043986 0.018877 5.86614 0.68689 8.84519 0.017374 0.043986 -0.018877 8.90833 2.92966 21.02931 0.017374 -0.043986 -0.018877 5.28674 2.92966 15.46255 -0.017374 -0.043986 0.018877 9.33544 3.18454 3.99503 0.013439 0.000412 0.011602 8.91222 3.18454 8.00759 -0.013439 0.000412 -0.011602 1.81743 0.43202 20.31271 -0.013439 -0.000412 -0.011602 2.24065 0.43202 16.30015 0.013439 -0.000412 0.011602 8.97475 3.55126 1.60157 -0.005060 -0.024045 -0.013076 9.27292 3.55126 10.40105 0.005060 -0.024045 0.013076 2.17813 0.06529 22.70617 0.005060 0.024045 0.013076 1.87996 0.06529 13.90669 -0.005060 0.024045 -0.013076 7.62838 1.91405 2.79031 0.009613 -0.032875 -0.030607 10.61928 1.91405 9.21231 -0.009613 -0.032875 0.030607 3.52449 1.70250 21.51743 -0.009613 0.032875 0.030607 0.53359 1.70250 15.09543 0.009613 0.032875 -0.030607 10.82746 1.58420 1.02756 -0.006082 -0.003922 0.001812 7.42021 1.58420 10.97505 0.006082 -0.003922 -0.001812 0.32542 2.03235 23.28017 0.006082 0.003922 -0.001812 3.73267 2.03235 13.33269 -0.006082 0.003922 0.001812 5.17135 2.34516 1.58201 -0.002714 -0.005226 -0.015981 2.93934 2.34516 10.54161 0.002714 -0.005226 0.015981 5.98153 1.27139 22.72573 0.002714 0.005226 0.015981 8.21354 1.27139 13.76613 -0.002714 0.005226 -0.015981 8.14086 0.37440 0.40774 0.000103 -0.004273 0.000180 -0.03017 0.37440 11.71588 -0.000103 -0.004273 -0.000180 3.01202 3.24215 23.90000 -0.000103 0.004273 -0.000180 11.18305 3.24215 12.59186 0.000103 0.004273 0.000180 7.79973 1.06157 6.79175 -0.000490 -0.016222 -0.003192 10.44794 1.06157 5.21086 0.000490 -0.016222 0.003192 3.35315 2.55498 17.51598 0.000490 0.016222 0.003192 0.70494 2.55498 19.09688 -0.000490 0.016222 -0.003192 2.74571 1.76305 6.82823 0.002651 -0.006324 -0.014087 5.36498 1.76305 5.29539 -0.002651 -0.006324 0.014087 8.40717 1.85350 17.47951 -0.002651 0.006324 0.014087 5.78790 1.85350 19.01235 0.002651 0.006324 -0.014087 13.03196 3.20327 4.22376 0.005538 0.011233 -0.013668 5.21571 3.20327 7.77886 -0.005538 0.011233 0.013668 -1.87908 0.41328 20.08398 -0.005538 -0.011233 0.013668 5.93716 0.41328 16.52888 0.005538 -0.011233 -0.013668 11.38388 1.36356 1.81240 -0.009227 -0.006119 0.001825 6.86379 1.36356 10.19022 0.009227 -0.006119 -0.001825 -0.23100 2.25299 22.49534 0.009227 0.006119 -0.001825 4.28909 2.25299 14.11752 -0.009227 0.006119 0.001825 10.22123 2.32714 1.27277 -0.001285 -0.005660 -0.001980 8.02644 2.32714 10.72984 0.001285 -0.005660 0.001980 0.93165 1.28941 23.03496 0.001285 0.005660 0.001980 3.12644 1.28941 13.57790 -0.001285 0.005660 -0.001980 4.65942 1.49656 1.57747 0.010116 0.009394 -0.001974 3.45126 1.49656 10.54615 -0.010116 0.009394 0.001974 6.49345 2.12000 22.73027 -0.010116 -0.009394 0.001974 7.70161 2.12000 13.76159 0.010116 -0.009394 -0.001974 5.98722 2.17941 2.11037 0.001106 -0.002347 0.000234 2.12347 2.17941 10.01325 -0.001106 -0.002347 -0.000234 5.16566 1.43714 22.19737 -0.001106 0.002347 -0.000234 9.02941 1.43714 14.29449 0.001106 0.002347 0.000234 7.87942 0.94784 1.16133 -0.005026 -0.006537 -0.013862 0.23126 0.94784 10.96228 0.005026 -0.006537 0.013862 3.27345 2.66871 23.14640 0.005026 0.006537 0.013862 10.92161 2.66871 13.34545 -0.005026 0.006537 -0.013862 3.31464 0.24502 24.30656 0.009386 0.001106 -0.005729 0.74345 0.24502 12.30631 -0.009386 0.001106 0.005729 7.83824 3.37153 0.00118 -0.009386 -0.001106 0.005729 10.40943 3.37153 12.00143 0.009386 -0.001106 -0.005729 7.19359 0.70973 7.49055 0.006839 -0.009776 0.005210 0.91709 0.70973 4.63307 -0.006839 -0.009776 -0.005210 3.95928 2.90682 16.81719 -0.006839 0.009776 -0.005210 10.23579 2.90682 19.67467 0.006839 0.009776 0.005210 8.22517 1.86032 7.21571 0.001547 0.006928 0.014782 10.02249 1.86032 4.78690 -0.001547 0.006928 -0.014782 2.92770 1.75623 17.09203 -0.001547 -0.006928 -0.014782 1.13038 1.75623 19.52083 0.001547 -0.006928 0.014782 3.08172 0.96633 7.31115 0.002477 0.000184 -0.010293 5.02896 0.96633 4.81247 -0.002477 0.000184 0.010293 8.07115 2.65022 16.99659 -0.002477 -0.000184 0.010293 6.12391 2.65022 19.49527 0.002477 -0.000184 -0.010293 1.87182 1.53303 6.44058 -0.006014 0.006534 -0.028985 6.23886 1.53303 5.68304 0.006014 0.006534 0.028985 9.28106 2.08352 17.86716 0.006014 -0.006534 0.028985 4.91401 2.08352 18.62470 -0.006014 -0.006534 -0.028985 2.75182 2.38302 3.81718 0.003228 0.005035 0.002541 5.35886 2.38302 8.30643 -0.003228 0.005035 -0.002541 8.40105 1.23354 20.49055 -0.003228 -0.005035 -0.002541 5.79402 1.23354 16.00130 0.003228 -0.005035 0.002541 7.88795 0.37300 3.69148 0.000857 -0.006934 0.008926 0.22273 0.37300 8.43213 -0.000857 -0.006934 -0.008926 3.26493 3.24355 20.61625 -0.000857 0.006934 -0.008926 10.93014 3.24355 15.87560 0.000857 0.006934 0.008926 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0688213626 eV energy without entropy= -506.0688213626 energy(sigma->0) = -506.06882136 d Force = 0.1031875E-02[ 0.706E-03, 0.136E-02] d Energy = 0.1164038E-02-0.132E-03 d Force =-0.2857138E+01[-0.286E+01,-0.286E+01] d Ewald =-0.4150866E+01 0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001164 1 .order -0.001141 -0.001477 -0.000804 (g-gl).g = 0.426E-02 g.g = 0.405E-02 gl.gl = 0.627E-02 g(Force) = 0.398E-02 g(Stress)= 0.659E-04 ortho =-0.946E-05 gamma = 0.68017 trial = 0.36513 opt step = 0.80206 (harmonic = 0.80206) maximal distance =0.00361971 next E = -506.069279 (d E = -0.00162) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5737049E-03 (-0.3440451E-01) number of electron 320.0000002 magnetization augmentation part 24.4809277 magnetization free energy = -0.506069397110E+03 energy without entropy= -0.506069397110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.9278514E-04 (-0.6778166E-03) number of electron 320.0000002 magnetization augmentation part 24.4740887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9990 0.9990 free energy = -0.506069489895E+03 energy without entropy= -0.506069489895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1114972E-03 (-0.2437334E-04) number of electron 320.0000002 magnetization augmentation part 24.4731270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 1.0682 1.6992 free energy = -0.506069378398E+03 energy without entropy= -0.506069378398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3621644E-04 (-0.8330447E-05) number of electron 320.0000002 magnetization augmentation part 24.4741822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 2.3101 0.9406 0.9406 free energy = -0.506069342182E+03 energy without entropy= -0.506069342182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.2628851E-05 (-0.1553632E-05) number of electron 320.0000002 magnetization augmentation part 24.4741822 magnetization free energy = -0.506069339553E+03 energy without entropy= -0.506069339553E+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 -39.4100 2 -39.4100 3 -39.7870 4 -39.7870 5 -95.8354 6 -95.8354 7 -95.8354 8 -95.8354 9 -75.4990 10 -75.4990 11 -75.4990 12 -75.4990 13 -75.4390 14 -75.4390 15 -75.4390 16 -75.4390 17 -75.4386 18 -75.4386 19 -75.4386 20 -75.4386 21 -75.4807 22 -75.4807 23 -75.4807 24 -75.4807 25 -75.5556 26 -75.5556 27 -75.5556 28 -75.5556 29 -75.3754 30 -75.3754 31 -75.3754 32 -75.3754 33 -75.6989 34 -75.6988 35 -75.6989 36 -75.6988 37 -76.0356 38 -76.0356 39 -76.0356 40 -76.0356 41 -75.7032 42 -75.7032 43 -75.7032 44 -75.7032 45 -75.7923 46 -75.7923 47 -75.7923 48 -75.7923 49 -39.0998 50 -39.0998 51 -39.0998 52 -39.0998 53 -39.0425 54 -39.0425 55 -39.0425 56 -39.0425 57 -38.8051 58 -38.8051 59 -38.8051 60 -38.8051 61 -38.9766 62 -38.9766 63 -38.9766 64 -38.9766 65 -39.3152 66 -39.3152 67 -39.3152 68 -39.3152 69 -39.2996 70 -39.2996 71 -39.2996 72 -39.2996 73 -39.4675 74 -39.4675 75 -39.4675 76 -39.4675 77 -39.1760 78 -39.1760 79 -39.1760 80 -39.1760 81 -39.0602 82 -39.0602 83 -39.0602 84 -39.0602 85 -39.3058 86 -39.3058 87 -39.3058 88 -39.3058 89 -39.3175 90 -39.3175 91 -39.3175 92 -39.3175 93 -39.2367 94 -39.2367 95 -39.2367 96 -39.2367 E-fermi : -1.4646 XC(G=0): -8.1314 alpha+bet : -6.4973 Fermi energy: -1.4645745604 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1848 2.00000 2 -24.1839 2.00000 3 -24.1831 2.00000 4 -24.1822 2.00000 5 -20.8371 2.00000 6 -20.8338 2.00000 7 -20.6541 2.00000 8 -20.6422 2.00000 9 -20.5368 2.00000 10 -20.5303 2.00000 11 -20.4301 2.00000 12 -20.4203 2.00000 13 -20.4184 2.00000 14 -20.4041 2.00000 15 -20.3461 2.00000 16 -20.3209 2.00000 17 -20.3112 2.00000 18 -20.3078 2.00000 19 -20.2978 2.00000 20 -20.2820 2.00000 21 -20.2285 2.00000 22 -20.2277 2.00000 23 -20.2269 2.00000 24 -20.2264 2.00000 25 -20.1416 2.00000 26 -20.1278 2.00000 27 -20.0672 2.00000 28 -20.0620 2.00000 29 -19.9481 2.00000 30 -19.9476 2.00000 31 -19.9420 2.00000 32 -19.9409 2.00000 33 -19.8883 2.00000 34 -19.8874 2.00000 35 -19.8832 2.00000 36 -19.8829 2.00000 37 -19.8330 2.00000 38 -19.8188 2.00000 39 -19.8034 2.00000 40 -19.7919 2.00000 41 -10.0854 2.00000 42 -10.0533 2.00000 43 -10.0369 2.00000 44 -10.0030 2.00000 45 -8.8968 2.00000 46 -8.8875 2.00000 47 -8.8087 2.00000 48 -8.7966 2.00000 49 -8.7613 2.00000 50 -8.7449 2.00000 51 -8.7053 2.00000 52 -8.6880 2.00000 53 -8.5728 2.00000 54 -8.5702 2.00000 55 -8.5572 2.00000 56 -8.5416 2.00000 57 -8.5117 2.00000 58 -8.5081 2.00000 59 -8.4299 2.00000 60 -8.4019 2.00000 61 -8.2726 2.00000 62 -8.2654 2.00000 63 -8.2582 2.00000 64 -8.2323 2.00000 65 -8.0983 2.00000 66 -8.0922 2.00000 67 -8.0556 2.00000 68 -8.0428 2.00000 69 -7.3555 2.00000 70 -7.3353 2.00000 71 -7.3194 2.00000 72 -7.3104 2.00000 73 -7.1549 2.00000 74 -7.0937 2.00000 75 -7.0028 2.00000 76 -6.9281 2.00000 77 -6.7905 2.00000 78 -6.7787 2.00000 79 -6.6742 2.00000 80 -6.6691 2.00000 81 -6.2547 2.00000 82 -6.2428 2.00000 83 -6.1893 2.00000 84 -6.1850 2.00000 85 -5.7097 2.00000 86 -5.6951 2.00000 87 -5.5442 2.00000 88 -5.5247 2.00000 89 -5.3389 2.00000 90 -5.3358 2.00000 91 -5.1656 2.00000 92 -5.1274 2.00000 93 -5.0681 2.00000 94 -5.0604 2.00000 95 -4.9973 2.00000 96 -4.9514 2.00000 97 -4.9385 2.00000 98 -4.9312 2.00000 99 -4.9245 2.00000 100 -4.8344 2.00000 101 -4.7617 2.00000 102 -4.7594 2.00000 103 -4.5935 2.00000 104 -4.5851 2.00000 105 -3.9810 2.00000 106 -3.9717 2.00000 107 -3.9497 2.00000 108 -3.9424 2.00000 109 -3.9184 2.00000 110 -3.9110 2.00000 111 -3.8903 2.00000 112 -3.8633 2.00000 113 -3.8035 2.00000 114 -3.7855 2.00000 115 -3.7101 2.00000 116 -3.6603 2.00000 117 -3.5987 2.00000 118 -3.5872 2.00000 119 -3.5846 2.00000 120 -3.5845 2.00000 121 -3.5473 2.00000 122 -3.5361 2.00000 123 -3.5342 2.00000 124 -3.5278 2.00000 125 -3.3765 2.00000 126 -3.3685 2.00000 127 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178 7.2212 0.00000 179 7.3222 0.00000 180 7.5004 0.00000 181 7.5656 0.00000 182 7.6067 0.00000 183 7.6782 0.00000 184 7.6885 0.00000 185 7.8081 0.00000 186 7.8384 0.00000 187 7.8519 0.00000 188 7.9842 0.00000 189 8.0958 0.00000 190 8.1634 0.00000 191 8.2385 0.00000 192 8.2531 0.00000 193 8.3582 0.00000 194 8.3885 0.00000 195 8.5473 0.00000 196 8.5664 0.00000 197 8.6389 0.00000 198 8.7112 0.00000 199 8.7323 0.00000 200 8.7803 0.00000 201 8.8497 0.00000 202 8.9125 0.00000 203 8.9477 0.00000 204 9.0563 0.00000 205 9.0764 0.00000 206 9.1256 0.00000 207 9.1472 0.00000 208 9.1853 0.00000 209 9.3509 0.00000 210 9.3540 0.00000 211 9.3659 0.00000 212 9.4039 0.00000 213 9.6131 0.00000 214 9.7503 0.00000 215 9.7925 0.00000 216 9.8158 0.00000 217 9.8997 0.00000 218 9.9530 0.00000 219 9.9925 0.00000 220 10.1149 0.00000 221 10.1271 0.00000 222 10.1805 0.00000 223 10.2463 0.00000 224 10.2545 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1802 2.00000 2 -24.1795 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18.62314 -0.014354 -0.003461 -0.033662 2.75119 2.38336 3.81666 0.000574 -0.012156 -0.010610 5.35756 2.38336 8.30544 -0.000574 -0.012156 0.010610 8.39687 1.23327 20.48948 -0.000574 0.012156 0.010610 5.79050 1.23327 16.00070 0.000574 0.012156 -0.010610 7.88874 0.37317 3.69102 -0.001457 -0.002601 -0.002148 0.22002 0.37317 8.43108 0.001457 -0.002601 0.002148 3.25932 3.24345 20.61512 0.001457 0.002601 0.002148 10.92805 3.24345 15.87506 -0.001457 0.002601 -0.002148 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0693395528 eV energy without entropy= -506.0693395528 energy(sigma->0) = -506.06933955 d Force = 0.3794354E-03[-0.856E-04, 0.844E-03] d Energy = 0.5181903E-03-0.139E-03 d Force =-0.3418293E+01[-0.342E+01,-0.342E+01] d Ewald =-0.4966469E+01 0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1114753E-02 (-0.2450173E-01) number of electron 319.9999999 magnetization augmentation part 24.4803533 magnetization free energy = -0.506070456935E+03 energy without entropy= -0.506070456935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.8740280E-06 (-0.4883251E-03) number of electron 319.9999999 magnetization augmentation part 24.4722713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 1.2385 free energy = -0.506070456061E+03 energy without entropy= -0.506070456061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.7088978E-04 (-0.2828738E-04) number of electron 319.9999999 magnetization augmentation part 24.4690263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 1.0846 1.7579 free energy = -0.506070385171E+03 energy without entropy= -0.506070385171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1392034E-04 (-0.4900314E-05) number of electron 319.9999999 magnetization augmentation part 24.4706159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 2.3851 0.9989 0.9989 free energy = -0.506070371251E+03 energy without entropy= -0.506070371251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1231794E-05 (-0.7299010E-06) number of electron 319.9999999 magnetization augmentation part 24.4706159 magnetization free energy = -0.506070370019E+03 energy without entropy= -0.506070370019E+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 -39.4108 2 -39.4108 3 -39.7889 4 -39.7889 5 -95.8397 6 -95.8397 7 -95.8397 8 -95.8397 9 -75.5010 10 -75.5010 11 -75.5010 12 -75.5010 13 -75.4433 14 -75.4433 15 -75.4433 16 -75.4433 17 -75.4416 18 -75.4416 19 -75.4416 20 -75.4416 21 -75.4831 22 -75.4831 23 -75.4831 24 -75.4831 25 -75.5580 26 -75.5580 27 -75.5580 28 -75.5580 29 -75.3784 30 -75.3784 31 -75.3784 32 -75.3784 33 -75.6981 34 -75.6981 35 -75.6981 36 -75.6981 37 -76.0371 38 -76.0371 39 -76.0371 40 -76.0371 41 -75.7057 42 -75.7057 43 -75.7057 44 -75.7057 45 -75.7952 46 -75.7952 47 -75.7952 48 -75.7952 49 -39.1036 50 -39.1036 51 -39.1036 52 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2.65018 19.49526 0.003235 0.003671 -0.012318 1.86920 1.53369 6.43818 -0.000107 0.004929 -0.027533 6.23889 1.53369 5.68413 0.000107 0.004929 0.027533 9.27645 2.08321 17.86938 0.000107 -0.004929 0.027533 4.90676 2.08321 18.62344 -0.000107 -0.004929 -0.027533 2.75099 2.38358 3.81654 0.002236 -0.003005 -0.005030 5.35710 2.38358 8.30577 -0.002236 -0.003005 0.005030 8.39466 1.23332 20.49103 -0.002236 0.003005 0.005030 5.78855 1.23332 16.00179 0.002236 0.003005 -0.005030 7.88995 0.37329 3.69113 -0.003221 0.008430 -0.014896 0.21815 0.37329 8.43118 0.003221 0.008430 0.014896 3.25571 3.24362 20.61644 0.003221 -0.008430 0.014896 10.92750 3.24362 15.87638 -0.003221 -0.008430 -0.014896 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0703700190 eV energy without entropy= -506.0703700190 energy(sigma->0) = -506.07037002 d Force = 0.8586317E-03[ 0.575E-03, 0.114E-02] d Energy = 0.1030466E-02-0.172E-03 d Force = 0.5299840E+00[ 0.529E+00, 0.531E+00] d Ewald =-0.1420661E+01 0.195E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001030 1 .order -0.001012 -0.001343 -0.000681 (g-gl).g = 0.439E-02 g.g = 0.447E-02 gl.gl = 0.405E-02 g(Force) = 0.402E-02 g(Stress)= 0.447E-03 ortho = 0.104E-04 gamma = 1.08356 trial = 0.29985 opt step = 0.60827 (harmonic = 0.60827) maximal distance =0.00314545 next E = -506.070702 (d E = -0.00136) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4667504E-03 (-0.2593315E-01) number of electron 319.9999997 magnetization augmentation part 24.4770958 magnetization free energy = -0.506070838001E+03 energy without entropy= -0.506070838001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.3166424E-06 (-0.5167649E-03) number of electron 319.9999997 magnetization augmentation part 24.4688363 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 1.2404 free energy = -0.506070837685E+03 energy without entropy= -0.506070837685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.7602403E-04 (-0.3003449E-04) number of electron 319.9999997 magnetization augmentation part 24.4654882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4252 1.0839 1.7665 free energy = -0.506070761660E+03 energy without entropy= -0.506070761660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1487195E-04 (-0.5239818E-05) number of electron 319.9999997 magnetization augmentation part 24.4671284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 2.3856 0.9985 0.9985 free energy = -0.506070746789E+03 energy without entropy= -0.506070746789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1286222E-05 (-0.7693379E-06) number of electron 319.9999997 magnetization augmentation part 24.4671284 magnetization free energy = -0.506070745502E+03 energy without entropy= -0.506070745502E+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 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -2.03590 -0.00000 12.25049 -0.000000 -0.000000 -0.000000 4.05371 3.18778 6.06126 -0.000000 -0.034286 0.000000 7.08947 0.42942 18.24777 0.000000 0.034286 -0.000000 8.32000 3.23606 2.91085 -0.000901 -0.001750 -0.002782 9.93074 3.23606 9.08371 0.000901 -0.001750 0.002782 2.82318 0.38114 21.39818 0.000901 0.001750 0.002782 1.21244 0.38114 15.22531 -0.000901 0.001750 -0.002782 2.24284 0.68837 3.27882 0.025796 -0.022550 0.012358 5.86458 0.68837 8.84370 -0.025796 -0.022550 -0.012358 8.90034 2.92883 21.03021 -0.025796 0.022550 -0.012358 5.27860 2.92883 15.46532 0.025796 0.022550 0.012358 9.33919 3.18263 3.98958 -0.015799 0.014890 0.017846 8.91156 3.18263 8.00498 0.015799 0.014890 -0.017846 1.80399 0.43457 20.31945 0.015799 -0.014890 -0.017846 2.23162 0.43457 16.30405 -0.015799 -0.014890 0.017846 8.97716 3.55126 1.59809 -0.007173 -0.001938 -0.024695 9.27359 3.55126 10.39647 0.007173 -0.001938 0.024695 2.16602 0.06594 22.71094 0.007173 0.001938 0.024695 1.86959 0.06594 13.91255 -0.007173 0.001938 -0.024695 7.63188 1.91321 2.78272 -0.009846 -0.002131 0.002277 10.61886 1.91321 9.21184 0.009846 -0.002131 -0.002277 3.51130 1.70399 21.52630 0.009846 0.002131 -0.002277 0.52432 1.70399 15.09719 -0.009846 0.002131 0.002277 10.83213 1.58331 1.02008 -0.010884 0.003591 0.001253 7.41861 1.58331 10.97448 0.010884 0.003591 -0.001253 0.31105 2.03389 23.28895 0.010884 -0.003591 -0.001253 3.72457 2.03389 13.33454 -0.010884 -0.003591 0.001253 5.17358 2.34490 1.57636 0.019694 0.000128 -0.000821 2.93384 2.34490 10.54617 -0.019694 0.000128 0.000821 5.96960 1.27230 22.73267 -0.019694 -0.000128 0.000821 8.20934 1.27230 13.76286 0.019694 -0.000128 -0.000821 8.14536 0.37265 0.40404 -0.002282 -0.016415 -0.032617 -0.03794 0.37265 11.71849 0.002282 -0.016415 0.032617 2.99782 3.24455 23.90499 0.002282 0.016415 0.032617 11.18112 3.24455 12.59054 -0.002282 0.016415 -0.032617 7.79902 1.06030 6.78960 0.018052 0.016601 0.018605 10.45173 1.06030 5.20496 -0.018052 0.016601 -0.018605 3.34416 2.55690 17.51943 -0.018052 -0.016601 -0.018605 0.69145 2.55690 19.10407 0.018052 -0.016601 0.018605 2.74356 1.76233 6.82373 -0.020535 -0.008699 -0.013278 5.36386 1.76233 5.29879 0.020535 -0.008699 0.013278 8.39962 1.85487 17.48529 0.020535 0.008699 0.013278 5.77932 1.85487 19.01024 -0.020535 0.008699 -0.013278 13.04022 3.20321 4.21654 0.004456 -0.012958 0.011456 5.21052 3.20321 7.77802 -0.004456 -0.012958 -0.011456 -1.89704 0.41399 20.09249 -0.004456 0.012958 -0.011456 5.93266 0.41399 16.53100 0.004456 0.012958 0.011456 11.38759 1.36138 1.80507 -0.004736 0.000018 0.009082 6.86315 1.36138 10.18949 0.004736 0.000018 -0.009082 -0.24441 2.25582 22.50396 0.004736 -0.000018 -0.009082 4.28003 2.25582 14.11953 -0.004736 -0.000018 0.009082 10.22598 2.32639 1.26523 0.000665 -0.011573 0.001735 8.02476 2.32639 10.72933 -0.000665 -0.011573 -0.001735 0.91720 1.29081 23.04380 -0.000665 0.011573 -0.001735 3.11842 1.29081 13.57970 0.000665 0.011573 0.001735 4.66210 1.49649 1.57396 -0.003035 -0.002390 -0.003838 3.44532 1.49649 10.54857 0.003035 -0.002390 0.003838 6.48108 2.12071 22.73507 0.003035 0.002390 0.003838 7.69785 2.12071 13.76046 -0.003035 0.002390 -0.003838 5.98886 2.18070 2.10647 -0.003570 -0.004145 -0.007205 2.11856 2.18070 10.01606 0.003570 -0.004145 0.007205 5.15432 1.43649 22.20256 0.003570 0.004145 0.007205 9.02462 1.43649 14.29297 -0.003570 0.004145 -0.007205 7.88151 0.94822 1.15459 -0.001624 0.004580 0.004808 0.22591 0.94822 10.96793 0.001624 0.004580 -0.004808 3.26167 2.66898 23.15444 0.001624 -0.004580 -0.004808 10.91727 2.66898 13.34109 -0.001624 -0.004580 0.004808 3.30216 0.24536 24.31088 0.012982 -0.000830 -0.002221 0.73346 0.24536 12.31261 -0.012982 -0.000830 0.002221 7.84102 3.37184 -0.00186 -0.012982 0.000830 0.002221 10.40972 3.37184 11.99642 0.012982 0.000830 -0.002221 7.19448 0.70818 7.48988 0.009249 -0.008872 -0.003483 0.91294 0.70818 4.63265 -0.009249 -0.008872 0.003483 3.94870 2.90901 16.81915 -0.009249 0.008872 0.003483 10.23024 2.90901 19.67638 0.009249 0.008872 -0.003483 8.22570 1.85961 7.21421 -0.015196 -0.024455 -0.003590 10.02504 1.85961 4.78034 0.015196 -0.024455 0.003590 2.91748 1.75759 17.09481 0.015196 0.024455 0.003590 1.11814 1.75759 19.52868 -0.015196 0.024455 -0.003590 3.07741 0.96692 7.30987 0.002586 -0.005241 -0.013697 5.03001 0.96692 4.81266 -0.002586 -0.005241 0.013697 8.06577 2.65028 16.99916 -0.002586 0.005241 0.013697 6.11317 2.65028 19.49637 0.002586 0.005241 -0.013697 1.86807 1.53407 6.43724 0.014476 0.006393 -0.021240 6.23935 1.53407 5.68528 -0.014476 0.006393 0.021240 9.27511 2.08312 17.87179 -0.014476 -0.006393 0.021240 4.90383 2.08312 18.62374 0.014476 -0.006393 -0.021240 2.75079 2.38382 3.81641 0.003955 0.006313 0.000668 5.35663 2.38382 8.30611 -0.003955 0.006313 -0.000668 8.39239 1.23338 20.49262 -0.003955 -0.006313 -0.000668 5.78654 1.23338 16.00291 0.003955 -0.006313 0.000668 7.89119 0.37341 3.69124 -0.005032 0.019727 -0.027908 0.21623 0.37341 8.43128 0.005032 0.019727 0.027908 3.25199 3.24379 20.61779 0.005032 -0.019727 0.027908 10.92695 3.24379 15.87774 -0.005032 -0.019727 -0.027908 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0707455023 eV energy without entropy= -506.0707455023 energy(sigma->0) = -506.07074550 d Force = 0.2924899E-03[-0.631E-05, 0.591E-03] d Energy = 0.3754834E-03-0.830E-04 d Force = 0.5430631E+00[ 0.542E+00, 0.544E+00] d Ewald =-0.1463164E+01 0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6762215E-03 (-0.1388950E-01) number of electron 319.9999995 magnetization augmentation part 24.4721242 magnetization free energy = -0.506071423010E+03 energy without entropy= -0.506071423010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3255852E-04 (-0.2852593E-03) number of electron 319.9999995 magnetization augmentation part 24.4667555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2398 1.2398 free energy = -0.506071455569E+03 energy without entropy= -0.506071455569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4175152E-04 (-0.1420284E-04) number of electron 319.9999995 magnetization augmentation part 24.4645748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4292 1.1145 1.7439 free energy = -0.506071413817E+03 energy without entropy= -0.506071413817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8608109E-05 (-0.2548127E-05) number of electron 319.9999995 magnetization augmentation part 24.4645748 magnetization free energy = -0.506071405209E+03 energy without entropy= -0.506071405209E+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 -39.4126 2 -39.4126 3 -39.7925 4 -39.7925 5 -95.8460 6 -95.8460 7 -95.8460 8 -95.8460 9 -75.5060 10 -75.5060 11 -75.5060 12 -75.5060 13 -75.4487 14 -75.4487 15 -75.4487 16 -75.4487 17 -75.4452 18 -75.4452 19 -75.4452 20 -75.4452 21 -75.4881 22 -75.4881 23 -75.4881 24 -75.4881 25 -75.5633 26 -75.5633 27 -75.5633 28 -75.5633 29 -75.3839 30 -75.3839 31 -75.3839 32 -75.3839 33 -75.6975 34 -75.6975 35 -75.6975 36 -75.6975 37 -76.0414 38 -76.0414 39 -76.0414 40 -76.0414 41 -75.7116 42 -75.7116 43 -75.7116 44 -75.7116 45 -75.7998 46 -75.7998 47 -75.7998 48 -75.7998 49 -39.1093 50 -39.1093 51 -39.1093 52 -39.1093 53 -39.0460 54 -39.0460 55 -39.0460 56 -39.0460 57 -38.8097 58 -38.8097 59 -38.8097 60 -38.8097 61 -38.9841 62 -38.9841 63 -38.9841 64 -38.9841 65 -39.3106 66 -39.3106 67 -39.3106 68 -39.3106 69 -39.2882 70 -39.2882 71 -39.2882 72 -39.2882 73 -39.4750 74 -39.4750 75 -39.4750 76 -39.4750 77 -39.1781 78 -39.1781 79 -39.1781 80 -39.1781 81 -39.0714 82 -39.0714 83 -39.0714 84 -39.0714 85 -39.3076 86 -39.3075 87 -39.3076 88 -39.3075 89 -39.3177 90 -39.3177 91 -39.3177 92 -39.3177 93 -39.2462 94 -39.2462 95 -39.2462 96 -39.2462 E-fermi : -1.4663 XC(G=0): -8.1264 alpha+bet : -6.4897 Fermi energy: -1.4663391705 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1736 2.00000 2 -24.1727 2.00000 3 -24.1719 2.00000 4 -24.1710 2.00000 5 -20.8421 2.00000 6 -20.8388 2.00000 7 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2.00000 160 -1.7101 2.00000 161 3.4882 0.00000 162 3.8880 0.00000 163 3.9591 0.00000 164 4.7770 0.00000 165 5.2436 0.00000 166 5.9757 0.00000 167 6.3809 0.00000 168 6.5561 0.00000 169 6.6015 0.00000 170 6.7584 0.00000 171 6.7937 0.00000 172 6.9035 0.00000 173 6.9082 0.00000 174 6.9739 0.00000 175 7.0492 0.00000 176 7.0699 0.00000 177 7.1468 0.00000 178 7.1953 0.00000 179 7.3031 0.00000 180 7.4812 0.00000 181 7.5407 0.00000 182 7.5873 0.00000 183 7.6499 0.00000 184 7.6652 0.00000 185 7.7949 0.00000 186 7.8193 0.00000 187 7.8407 0.00000 188 7.9754 0.00000 189 8.0862 0.00000 190 8.1475 0.00000 191 8.2252 0.00000 192 8.2410 0.00000 193 8.3445 0.00000 194 8.3758 0.00000 195 8.5289 0.00000 196 8.5564 0.00000 197 8.6190 0.00000 198 8.7012 0.00000 199 8.7158 0.00000 200 8.7681 0.00000 201 8.8301 0.00000 202 8.8952 0.00000 203 8.9335 0.00000 204 9.0375 0.00000 205 9.0666 0.00000 206 9.1186 0.00000 207 9.1312 0.00000 208 9.1729 0.00000 209 9.3333 0.00000 210 9.3398 0.00000 211 9.3478 0.00000 212 9.3858 0.00000 213 9.5994 0.00000 214 9.7359 0.00000 215 9.7777 0.00000 216 9.8080 0.00000 217 9.8876 0.00000 218 9.9381 0.00000 219 9.9777 0.00000 220 10.1018 0.00000 221 10.1171 0.00000 222 10.1695 0.00000 223 10.2355 0.00000 224 10.2441 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1689 2.00000 2 -24.1682 2.00000 3 -24.1676 2.00000 4 -24.1666 2.00000 5 -20.8139 2.00000 6 -20.8131 2.00000 7 -20.6859 2.00000 8 -20.6811 2.00000 9 -20.5334 2.00000 10 -20.5267 2.00000 11 -20.5054 2.00000 12 -20.4704 2.00000 13 -20.4648 2.00000 14 -20.4193 2.00000 15 -20.3662 2.00000 16 -20.3573 2.00000 17 -20.3334 2.00000 18 -20.3183 2.00000 19 -20.3128 2.00000 20 -20.2949 2.00000 21 -20.2785 2.00000 22 -20.2500 2.00000 23 -20.2242 2.00000 24 -20.2135 2.00000 25 -20.1831 2.00000 26 -20.1357 2.00000 27 -20.1329 2.00000 28 -20.0895 2.00000 29 -19.9292 2.00000 30 -19.9209 2.00000 31 -19.9164 2.00000 32 -19.9111 2.00000 33 -19.8909 2.00000 34 -19.8786 2.00000 35 -19.8681 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-0.005420 0.015375 8.06448 2.65029 17.00221 0.000427 0.005420 0.015375 6.11102 2.65029 19.49890 -0.000427 0.005420 -0.015375 1.86750 1.53434 6.43695 0.002326 0.000136 -0.024984 6.23908 1.53434 5.68698 -0.002326 0.000136 0.024984 9.27354 2.08284 17.87557 -0.002326 -0.000136 0.024984 4.90196 2.08284 18.62554 0.002326 -0.000136 -0.024984 2.75059 2.38395 3.81674 0.004393 0.005136 0.001974 5.35600 2.38395 8.30719 -0.004393 0.005136 -0.001974 8.39045 1.23324 20.49578 -0.004393 -0.005136 -0.001974 5.78504 1.23324 16.00533 0.004393 -0.005136 0.001974 7.89150 0.37381 3.69120 -0.002749 0.000570 -0.012568 0.21508 0.37381 8.43273 0.002749 0.000570 0.012568 3.24954 3.24338 20.62132 0.002749 -0.000570 0.012568 10.92596 3.24338 15.87979 -0.002749 -0.000570 -0.012568 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0714052089 eV energy without entropy= -506.0714052089 energy(sigma->0) = -506.07140521 d Force = 0.5744588E-03[ 0.382E-03, 0.767E-03] d Energy = 0.6597066E-03-0.852E-04 d Force =-0.4133783E-01[-0.421E-01,-0.406E-01] d Ewald =-0.1373920E+01 0.133E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000660 1 .order -0.000646 -0.000864 -0.000428 (g-gl).g = 0.242E-02 g.g = 0.238E-02 gl.gl = 0.447E-02 g(Force) = 0.213E-02 g(Stress)= 0.252E-03 ortho = 0.847E-05 gamma = 0.54266 trial = 0.36153 opt step = 0.71671 (harmonic = 0.71671) maximal distance =0.00268500 next E = -506.071602 (d E = -0.00086) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2366672E-03 (-0.1336102E-01) number of electron 319.9999994 magnetization augmentation part 24.4707467 magnetization free energy = -0.506071650484E+03 energy without entropy= -0.506071650484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2394009E-04 (-0.2719886E-03) number of electron 319.9999994 magnetization augmentation part 24.4653586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2473 1.2473 free energy = -0.506071674424E+03 energy without entropy= -0.506071674424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3873638E-04 (-0.1405089E-04) number of electron 319.9999994 magnetization augmentation part 24.4631918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4223 1.1139 1.7306 free energy = -0.506071635688E+03 energy without entropy= -0.506071635688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.8103030E-05 (-0.2382245E-05) number of electron 319.9999994 magnetization augmentation part 24.4631918 magnetization free energy = -0.506071627585E+03 energy without entropy= -0.506071627585E+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 -39.4130 2 -39.4130 3 -39.7944 4 -39.7944 5 -95.8480 6 -95.8480 7 -95.8480 8 -95.8480 9 -75.5084 10 -75.5084 11 -75.5084 12 -75.5084 13 -75.4494 14 -75.4494 15 -75.4494 16 -75.4494 17 -75.4454 18 -75.4454 19 -75.4454 20 -75.4454 21 -75.4904 22 -75.4904 23 -75.4904 24 -75.4904 25 -75.5654 26 -75.5654 27 -75.5654 28 -75.5654 29 -75.3857 30 -75.3857 31 -75.3857 32 -75.3857 33 -75.6968 34 -75.6968 35 -75.6968 36 -75.6968 37 -76.0435 38 -76.0435 39 -76.0435 40 -76.0435 41 -75.7148 42 -75.7148 43 -75.7148 44 -75.7148 45 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0.017037 -0.027945 -0.035627 0.22399 0.94842 10.97290 -0.017037 -0.027945 0.035627 3.25716 2.66876 23.16353 -0.017037 0.027945 0.035627 10.91495 2.66876 13.34306 0.017037 0.027945 -0.035627 3.29756 0.24541 24.31864 -0.001686 -0.004564 -0.014279 0.72938 0.24541 12.31857 0.001686 -0.004564 0.014279 7.84138 3.37177 -0.00268 0.001686 0.004564 0.014279 10.40956 3.37177 11.99739 -0.001686 0.004564 -0.014279 7.19487 0.70719 7.49146 0.008733 -0.008063 -0.004186 0.91089 0.70719 4.63387 -0.008733 -0.008063 0.004186 3.94406 2.90999 16.82450 -0.008733 0.008063 0.004186 10.22805 2.90999 19.68209 0.008733 0.008063 -0.004186 8.22494 1.85837 7.21554 0.006720 0.014925 0.015998 10.02600 1.85837 4.77916 -0.006720 0.014925 -0.015998 2.91400 1.75880 17.10042 -0.006720 -0.014925 -0.015998 1.11294 1.75880 19.53679 0.006720 -0.014925 0.015998 3.07573 0.96687 7.31075 -0.003314 -0.005829 -0.017140 5.03003 0.96687 4.81457 0.003314 -0.005829 0.017140 8.06321 2.65030 17.00521 0.003314 0.005829 0.017140 6.10891 2.65030 19.50139 -0.003314 0.005829 -0.017140 1.86695 1.53461 6.43667 -0.009637 -0.006039 -0.028940 6.23882 1.53461 5.68866 0.009637 -0.006039 0.028940 9.27199 2.08257 17.87929 0.009637 0.006039 0.028940 4.90012 2.08257 18.62730 -0.009637 0.006039 -0.028940 2.75039 2.38408 3.81707 0.004832 0.003832 0.003266 5.35537 2.38408 8.30825 -0.004832 0.003832 -0.003266 8.38855 1.23310 20.49889 -0.004832 -0.003832 -0.003266 5.78356 1.23310 16.00770 0.004832 -0.003832 0.003266 7.89181 0.37420 3.69117 -0.000440 -0.018051 0.002349 0.21395 0.37420 8.43415 0.000440 -0.018051 -0.002349 3.24712 3.24297 20.62479 0.000440 0.018051 -0.002349 10.92499 3.24297 15.88181 -0.000440 0.018051 0.002349 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0716275849 eV energy without entropy= -506.0716275849 energy(sigma->0) = -506.07162758 d Force = 0.1994458E-03[ 0.239E-04, 0.375E-03] d Energy = 0.2223760E-03-0.229E-04 d Force =-0.4209992E-01[-0.428E-01,-0.414E-01] d Ewald =-0.1351043E+01 0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.5829915E-03 (-0.7918690E-02) number of electron 319.9999993 magnetization augmentation part 24.4692473 magnetization free energy = -0.506072218679E+03 energy without entropy= -0.506072218679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2078954E-04 (-0.1548601E-03) number of electron 319.9999993 magnetization augmentation part 24.4654919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0560 1.0560 free energy = -0.506072239469E+03 energy without entropy= -0.506072239469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1999423E-04 (-0.4965294E-05) number of electron 319.9999993 magnetization augmentation part 24.4648627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 1.0728 1.6715 free energy = -0.506072219475E+03 energy without entropy= -0.506072219475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.6253558E-05 (-0.1218983E-05) number of electron 319.9999993 magnetization augmentation part 24.4648627 magnetization free energy = -0.506072213221E+03 energy without entropy= -0.506072213221E+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 -39.4133 2 -39.4133 3 -39.7954 4 -39.7954 5 -95.8474 6 -95.8474 7 -95.8474 8 -95.8474 9 -75.5077 10 -75.5077 11 -75.5077 12 -75.5077 13 -75.4497 14 -75.4497 15 -75.4497 16 -75.4497 17 -75.4458 18 -75.4458 19 -75.4458 20 -75.4458 21 -75.4893 22 -75.4893 23 -75.4893 24 -75.4893 25 -75.5674 26 -75.5674 27 -75.5674 28 -75.5674 29 -75.3869 30 -75.3869 31 -75.3869 32 -75.3869 33 -75.6972 34 -75.6972 35 -75.6972 36 -75.6972 37 -76.0449 38 -76.0449 39 -76.0449 40 -76.0449 41 -75.7173 42 -75.7173 43 -75.7173 44 -75.7173 45 -75.8024 46 -75.8024 47 -75.8024 48 -75.8024 49 -39.1130 50 -39.1130 51 -39.1130 52 -39.1130 53 -39.0524 54 -39.0524 55 -39.0524 56 -39.0524 57 -38.8122 58 -38.8122 59 -38.8122 60 -38.8122 61 -38.9891 62 -38.9892 63 -38.9891 64 -38.9892 65 -39.3068 66 -39.3068 67 -39.3068 68 -39.3068 69 -39.2887 70 -39.2887 71 -39.2887 72 -39.2887 73 -39.4814 74 -39.4814 75 -39.4814 76 -39.4814 77 -39.1884 78 -39.1884 79 -39.1884 80 -39.1884 81 -39.0777 82 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 -2.04048 -0.00000 12.25818 -0.000000 0.000000 -0.000000 4.05260 3.18501 6.06337 -0.000000 -0.015691 0.000000 7.08496 0.43195 18.25582 0.000000 0.015691 -0.000000 8.32056 3.23542 2.90975 0.014670 -0.008412 -0.010613 9.93034 3.23542 9.08554 -0.014670 -0.008412 0.010613 2.81701 0.38153 21.40944 -0.014670 0.008412 0.010613 1.20723 0.38153 15.23365 0.014670 0.008412 -0.010613 2.24296 0.68815 3.28121 0.017456 -0.027959 -0.002364 5.86225 0.68815 8.84553 -0.017456 -0.027959 0.002364 8.89461 2.92881 21.03798 -0.017456 0.027959 0.002364 5.27532 2.92881 15.47366 0.017456 0.027959 -0.002364 9.33941 3.18203 3.98950 -0.025433 0.010868 -0.012106 8.91148 3.18203 8.00579 0.025433 0.010868 0.012106 1.79815 0.43492 20.32969 0.025433 -0.010868 0.012106 2.22609 0.43492 16.31340 -0.025433 -0.010868 -0.012106 8.97705 3.55044 1.59572 -0.011669 0.000110 0.012324 9.27384 3.55044 10.39957 0.011669 0.000110 -0.012324 2.16052 0.06652 22.72347 0.011669 -0.000110 -0.012324 1.86372 0.06652 13.91962 -0.011669 -0.000110 0.012324 7.63243 1.91201 2.77998 -0.000917 0.016889 0.016601 10.61846 1.91201 9.21531 0.000917 0.016889 -0.016601 3.50513 1.70495 21.53921 0.000917 -0.016889 -0.016601 0.51910 1.70495 15.10388 -0.000917 -0.016889 0.016601 10.83326 1.58245 1.01700 0.005392 -0.006578 0.009338 7.41763 1.58245 10.97829 -0.005392 -0.006578 -0.009338 0.30431 2.03451 23.30219 -0.005392 0.006578 -0.009338 3.71993 2.03451 13.34090 0.005392 0.006578 0.009338 5.17520 2.34438 1.57380 -0.004435 -0.010328 -0.007466 2.93000 2.34438 10.55294 0.004435 -0.010328 0.007466 5.96236 1.27258 22.74539 0.004435 0.010328 0.007466 8.20756 1.27258 13.76625 -0.004435 0.010328 -0.007466 8.14718 0.37108 0.40127 -0.003578 0.012201 0.007624 -0.04198 0.37108 11.72546 0.003578 0.012201 -0.007624 2.99038 3.24588 23.91792 0.003578 -0.012201 -0.007624 11.17954 3.24588 12.59373 -0.003578 -0.012201 0.007624 7.79884 1.05981 6.79214 -0.001512 -0.028221 -0.010694 10.45205 1.05981 5.20315 0.001512 -0.028221 0.010694 3.33872 2.55715 17.52705 0.001512 0.028221 0.010694 0.68551 2.55715 19.11604 -0.001512 0.028221 -0.010694 2.74154 1.76121 6.82335 0.005522 0.003161 0.000752 5.36366 1.76121 5.30338 -0.005522 0.003161 -0.000752 8.39602 1.85575 17.49584 -0.005522 -0.003161 -0.000752 5.77390 1.85575 19.01581 0.005522 -0.003161 0.000752 13.04368 3.20264 4.21496 -0.004379 0.024673 -0.023204 5.20721 3.20264 7.78033 0.004379 0.024673 0.023204 -1.90612 0.41431 20.10423 0.004379 -0.024673 0.023204 5.93036 0.41431 16.53886 -0.004379 -0.024673 -0.023204 11.38803 1.36004 1.80253 -0.006740 0.002931 0.003422 6.86287 1.36004 10.19276 0.006740 0.002931 -0.003422 -0.25046 2.25691 22.51666 0.006740 -0.002931 -0.003422 4.27470 2.25691 14.12643 -0.006740 -0.002931 0.003422 10.22733 2.32516 1.26216 -0.010188 0.000132 0.005115 8.02357 2.32516 10.73313 0.010188 0.000132 -0.005115 0.91024 1.29180 23.05703 0.010188 -0.000132 -0.005115 3.11400 1.29180 13.58606 -0.010188 -0.000132 0.005115 4.66297 1.49613 1.57256 0.000291 0.006406 -0.004581 3.44223 1.49613 10.55417 -0.000291 0.006406 0.004581 6.47459 2.12083 22.74663 -0.000291 -0.006406 0.004581 7.69533 2.12083 13.76502 0.000291 -0.006406 -0.004581 5.98925 2.18070 2.10506 0.014933 -0.008350 0.001506 2.11595 2.18070 10.02168 -0.014933 -0.008350 -0.001506 5.14831 1.43626 22.21413 -0.014933 0.008350 -0.001506 9.02161 1.43626 14.29751 0.014933 0.008350 0.001506 7.88192 0.94817 1.15142 0.013559 -0.020529 -0.025491 0.22328 0.94817 10.97531 -0.013559 -0.020529 0.025491 3.25564 2.66879 23.16777 -0.013559 0.020529 0.025491 10.91428 2.66879 13.34388 0.013559 0.020529 -0.025491 3.29617 0.24536 24.32191 0.000056 -0.003902 -0.011955 0.72807 0.24536 12.32118 -0.000056 -0.003902 0.011955 7.84139 3.37159 -0.00272 -0.000056 0.003902 0.011955 10.40950 3.37159 11.99801 0.000056 0.003902 -0.011955 7.19510 0.70669 7.49227 0.004190 -0.011223 -0.000057 0.91010 0.70669 4.63446 -0.004190 -0.011223 0.000057 3.94246 2.91027 16.82692 -0.004190 0.011223 0.000057 10.22746 2.91027 19.68473 0.004190 0.011223 -0.000057 8.22470 1.85795 7.21647 0.008787 0.016882 0.016038 10.02620 1.85795 4.77882 -0.008787 0.016882 -0.016038 2.91287 1.75901 17.10272 -0.008787 -0.016882 -0.016038 1.11137 1.75901 19.54037 0.008787 -0.016882 0.016038 3.07514 0.96674 7.31110 -0.003920 -0.009646 -0.015927 5.03006 0.96674 4.81563 0.003920 -0.009646 0.015927 8.06242 2.65021 17.00809 0.003920 0.009646 0.015927 6.10750 2.65021 19.50356 -0.003920 0.009646 -0.015927 1.86651 1.53466 6.43632 -0.007943 -0.008028 -0.026849 6.23869 1.53466 5.69041 0.007943 -0.008028 0.026849 9.27105 2.08230 17.88287 0.007943 0.008028 0.026849 4.89887 2.08230 18.62878 -0.007943 0.008028 -0.026849 2.75030 2.38407 3.81747 0.004984 0.003856 0.003997 5.35490 2.38407 8.30927 -0.004984 0.003856 -0.003997 8.38726 1.23288 20.50172 -0.004984 -0.003856 -0.003997 5.78266 1.23288 16.00992 0.004984 -0.003856 0.003997 7.89197 0.37430 3.69137 -0.000596 -0.013176 -0.000934 0.21324 0.37430 8.43536 0.000596 -0.013176 0.000934 3.24560 3.24266 20.62782 0.000596 0.013176 0.000934 10.92433 3.24266 15.88383 -0.000596 0.013176 -0.000934 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0722132212 eV energy without entropy= -506.0722132212 energy(sigma->0) = -506.07221322 d Force = 0.5482693E-03[ 0.485E-03, 0.611E-03] d Energy = 0.5856363E-03-0.374E-04 d Force =-0.1328943E+01[-0.133E+01,-0.133E+01] d Ewald =-0.2109197E+01 0.780E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000586 1 .order -0.000577 -0.000641 -0.000514 (g-gl).g = 0.316E-02 g.g = 0.315E-02 gl.gl = 0.238E-02 g(Force) = 0.293E-02 g(Stress)= 0.225E-03 ortho = 0.741E-05 gamma = 1.32420 trial = 0.20278 opt step = 0.81114 (harmonic = 1.02286) maximal distance =0.00515637 next E = -506.073244 (d E = -0.00162) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1036837E-02 (-0.7140189E-01) number of electron 319.9999992 magnetization augmentation part 24.4805922 magnetization free energy = -0.506073256312E+03 energy without entropy= -0.506073256312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1949635E-03 (-0.1395626E-02) number of electron 319.9999992 magnetization augmentation part 24.4694938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0543 1.0543 free energy = -0.506073451276E+03 energy without entropy= -0.506073451276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1873519E-03 (-0.4497015E-04) number of electron 319.9999992 magnetization augmentation part 24.4675133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 1.0736 1.6601 free energy = -0.506073263924E+03 energy without entropy= -0.506073263924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5168761E-04 (-0.1238928E-04) number of electron 319.9999992 magnetization augmentation part 24.4691498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 2.2335 0.9494 0.9494 free energy = -0.506073212236E+03 energy without entropy= -0.506073212236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3103378E-05 (-0.2201769E-05) number of electron 319.9999992 magnetization augmentation part 24.4691498 magnetization free energy = -0.506073209133E+03 energy without entropy= -0.506073209133E+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 -39.4155 2 -39.4155 3 -39.7986 4 -39.7986 5 -95.8454 6 -95.8454 7 -95.8454 8 -95.8454 9 -75.5040 10 -75.5040 11 -75.5040 12 -75.5040 13 -75.4506 14 -75.4506 15 -75.4506 16 -75.4506 17 -75.4474 18 -75.4474 19 -75.4474 20 -75.4474 21 -75.4854 22 -75.4854 23 -75.4854 24 -75.4854 25 -75.5745 26 -75.5745 27 -75.5745 28 -75.5745 29 -75.3913 30 -75.3913 31 -75.3913 32 -75.3913 33 -75.6987 34 -75.6987 35 -75.6987 36 -75.6987 37 -76.0494 38 -76.0494 39 -76.0494 40 -76.0494 41 -75.7249 42 -75.7249 43 -75.7249 44 -75.7249 45 -75.8057 46 -75.8057 47 -75.8057 48 -75.8057 49 -39.1213 50 -39.1214 51 -39.1213 52 -39.1214 53 -39.0612 54 -39.0613 55 -39.0612 56 -39.0613 57 -38.8224 58 -38.8224 59 -38.8224 60 -38.8224 61 -38.9895 62 -38.9896 63 -38.9895 64 -38.9896 65 -39.3187 66 -39.3187 67 -39.3187 68 -39.3187 69 -39.2870 70 -39.2870 71 -39.2870 72 -39.2870 73 -39.4919 74 -39.4919 75 -39.4919 76 -39.4919 77 -39.1935 78 -39.1935 79 -39.1935 80 -39.1935 81 -39.0885 82 -39.0885 83 -39.0885 84 -39.0885 85 -39.3190 86 -39.3190 87 -39.3190 88 -39.3190 89 -39.3227 90 -39.3227 91 -39.3227 92 -39.3227 93 -39.2481 94 -39.2481 95 -39.2481 96 -39.2481 E-fermi : -1.4707 XC(G=0): -8.1214 alpha+bet : -6.4837 Fermi energy: -1.4707085397 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1744 2.00000 2 -24.1735 2.00000 3 -24.1727 2.00000 4 -24.1718 2.00000 5 -20.8545 2.00000 6 -20.8514 2.00000 7 -20.6719 2.00000 8 -20.6617 2.00000 9 -20.5423 2.00000 10 -20.5379 2.00000 11 -20.4386 2.00000 12 -20.4300 2.00000 13 -20.4279 2.00000 14 -20.4156 2.00000 15 -20.3584 2.00000 16 -20.3227 2.00000 17 -20.3216 2.00000 18 -20.3137 2.00000 19 -20.3119 2.00000 20 -20.2962 2.00000 21 -20.2431 2.00000 22 -20.2423 2.00000 23 -20.2363 2.00000 24 -20.2355 2.00000 25 -20.1535 2.00000 26 -20.1403 2.00000 27 -20.0762 2.00000 28 -20.0713 2.00000 29 -19.9456 2.00000 30 -19.9454 2.00000 31 -19.9383 2.00000 32 -19.9383 2.00000 33 -19.8861 2.00000 34 -19.8860 2.00000 35 -19.8828 2.00000 36 -19.8817 2.00000 37 -19.8448 2.00000 38 -19.8309 2.00000 39 -19.8120 2.00000 40 -19.8015 2.00000 41 -10.0983 2.00000 42 -10.0664 2.00000 43 -10.0499 2.00000 44 -10.0161 2.00000 45 -8.9080 2.00000 46 -8.8984 2.00000 47 -8.8205 2.00000 48 -8.8085 2.00000 49 -8.7686 2.00000 50 -8.7551 2.00000 51 -8.7142 2.00000 52 -8.6996 2.00000 53 -8.5774 2.00000 54 -8.5740 2.00000 55 -8.5587 2.00000 56 -8.5471 2.00000 57 -8.5186 2.00000 58 -8.5174 2.00000 59 -8.4364 2.00000 60 -8.4042 2.00000 61 -8.2888 2.00000 62 -8.2884 2.00000 63 -8.2787 2.00000 64 -8.2578 2.00000 65 -8.1104 2.00000 66 -8.1037 2.00000 67 -8.0652 2.00000 68 -8.0528 2.00000 69 -7.3619 2.00000 70 -7.3410 2.00000 71 -7.3258 2.00000 72 -7.3163 2.00000 73 -7.1619 2.00000 74 -7.1019 2.00000 75 -7.0079 2.00000 76 -6.9351 2.00000 77 -6.8007 2.00000 78 -6.7897 2.00000 79 -6.6864 2.00000 80 -6.6815 2.00000 81 -6.2715 2.00000 82 -6.2580 2.00000 83 -6.2013 2.00000 84 -6.1980 2.00000 85 -5.7218 2.00000 86 -5.7064 2.00000 87 -5.5576 2.00000 88 -5.5381 2.00000 89 -5.3485 2.00000 90 -5.3452 2.00000 91 -5.1822 2.00000 92 -5.1449 2.00000 93 -5.0840 2.00000 94 -5.0722 2.00000 95 -5.0064 2.00000 96 -4.9591 2.00000 97 -4.9489 2.00000 98 -4.9436 2.00000 99 -4.9348 2.00000 100 -4.8505 2.00000 101 -4.7761 2.00000 102 -4.7736 2.00000 103 -4.6100 2.00000 104 -4.6016 2.00000 105 -3.9836 2.00000 106 -3.9787 2.00000 107 -3.9521 2.00000 108 -3.9417 2.00000 109 -3.9271 2.00000 110 -3.9195 2.00000 111 -3.8917 2.00000 112 -3.8711 2.00000 113 -3.8026 2.00000 114 -3.7870 2.00000 115 -3.7157 2.00000 116 -3.6668 2.00000 117 -3.6062 2.00000 118 -3.5936 2.00000 119 -3.5914 2.00000 120 -3.5905 2.00000 121 -3.5545 2.00000 122 -3.5439 2.00000 123 -3.5410 2.00000 124 -3.5350 2.00000 125 -3.3906 2.00000 126 -3.3825 2.00000 127 -3.3515 2.00000 128 -3.3482 2.00000 129 -3.0510 2.00000 130 -3.0500 2.00000 131 -2.7335 2.00000 132 -2.7297 2.00000 133 -2.6840 2.00000 134 -2.6696 2.00000 135 -2.6374 2.00000 136 -2.6244 2.00000 137 -2.5479 2.00000 138 -2.5116 2.00000 139 -2.4899 2.00000 140 -2.4873 2.00000 141 -2.4550 2.00000 142 -2.4002 2.00000 143 -2.3258 2.00000 144 -2.3015 2.00000 145 -2.1522 2.00000 146 -2.1429 2.00000 147 -2.0379 2.00000 148 -2.0200 2.00000 149 -1.8963 2.00000 150 -1.8951 2.00000 151 -1.8875 2.00000 152 -1.8829 2.00000 153 -1.8641 2.00000 154 -1.8638 2.00000 155 -1.8585 2.00000 156 -1.8575 2.00000 157 -1.8155 2.00000 158 -1.7780 2.00000 159 -1.7418 2.00000 160 -1.7138 2.00000 161 3.4831 0.00000 162 3.8817 0.00000 163 3.9541 0.00000 164 4.7712 0.00000 165 5.2370 0.00000 166 5.9713 0.00000 167 6.3761 0.00000 168 6.5522 0.00000 169 6.5958 0.00000 170 6.7556 0.00000 171 6.7896 0.00000 172 6.9015 0.00000 173 6.9043 0.00000 174 6.9691 0.00000 175 7.0499 0.00000 176 7.0630 0.00000 177 7.1434 0.00000 178 7.2073 0.00000 179 7.3061 0.00000 180 7.4758 0.00000 181 7.5359 0.00000 182 7.5801 0.00000 183 7.6461 0.00000 184 7.6624 0.00000 185 7.7822 0.00000 186 7.8155 0.00000 187 7.8333 0.00000 188 7.9683 0.00000 189 8.0813 0.00000 190 8.1412 0.00000 191 8.2204 0.00000 192 8.2373 0.00000 193 8.3381 0.00000 194 8.3689 0.00000 195 8.5212 0.00000 196 8.5500 0.00000 197 8.6152 0.00000 198 8.6941 0.00000 199 8.7035 0.00000 200 8.7662 0.00000 201 8.8209 0.00000 202 8.8809 0.00000 203 8.9299 0.00000 204 9.0304 0.00000 205 9.0634 0.00000 206 9.1110 0.00000 207 9.1226 0.00000 208 9.1658 0.00000 209 9.3248 0.00000 210 9.3360 0.00000 211 9.3381 0.00000 212 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ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0732091327 eV energy without entropy= -506.0732091327 energy(sigma->0) = -506.07320913 d Force = 0.8685087E-03[ 0.281E-03, 0.146E-02] d Energy = 0.9959115E-03-0.127E-03 d Force =-0.3988885E+01[-0.399E+01,-0.399E+01] d Ewald =-0.6326725E+01 0.234E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6997813E-04 (-0.7454351E-02) number of electron 319.9999992 magnetization augmentation part 24.4735433 magnetization free energy = -0.506073282214E+03 energy without entropy= -0.506073282214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2664050E-04 (-0.1480935E-03) number of electron 319.9999992 magnetization augmentation part 24.4699559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0672 1.0672 free energy = -0.506073308855E+03 energy without entropy= -0.506073308855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1871244E-04 (-0.4464012E-05) number of electron 319.9999992 magnetization augmentation part 24.4693635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 1.0568 1.7061 free energy = -0.506073290142E+03 energy without entropy= -0.506073290142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.5700647E-05 (-0.1149831E-05) number of electron 319.9999992 magnetization augmentation part 24.4693635 magnetization free energy = -0.506073284442E+03 energy without entropy= -0.506073284442E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 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(eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -2.04473 -0.00000 12.26704 -0.000000 -0.000000 -0.000000 4.05149 3.18085 6.06616 0.000000 0.010052 -0.000000 7.08062 0.43524 18.26585 -0.000000 -0.010052 0.000000 8.32145 3.23406 2.90885 -0.009765 -0.024413 -0.012167 9.92926 3.23406 9.08876 0.009765 -0.024413 0.012167 2.81067 0.38202 21.42316 0.009765 0.024413 0.012167 1.20286 0.38202 15.24325 -0.009765 0.024413 -0.012167 2.24389 0.68676 3.28408 -0.019435 0.005971 -0.013208 5.85909 0.68676 8.84824 0.019435 0.005971 0.013208 8.88822 2.92933 21.04793 0.019435 -0.005971 0.013208 5.27302 2.92933 15.48377 -0.019435 -0.005971 -0.013208 9.33840 3.18127 3.98976 0.009941 -0.003795 -0.013200 8.91230 3.18127 8.00785 -0.009941 -0.003795 0.013200 1.79372 0.43481 20.34225 -0.009941 0.003795 0.013200 2.21981 0.43481 16.32416 0.009941 0.003795 -0.013200 8.97607 3.54891 1.59400 0.007313 0.004897 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-0.004072 0.006865 7.89257 0.37469 3.69217 -0.001274 0.006142 -0.013707 0.21042 0.37469 8.44016 0.001274 0.006142 0.013707 3.23955 3.24140 20.63985 0.001274 -0.006142 0.013707 10.92170 3.24140 15.89186 -0.001274 -0.006142 -0.013707 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0732844417 eV energy without entropy= -506.0732844417 energy(sigma->0) = -506.07328444 d Force = 0.3086927E-04[-0.289E-04, 0.907E-04] d Energy = 0.7530893E-04-0.444E-04 d Force =-0.1287547E+01[-0.129E+01,-0.129E+01] d Ewald =-0.2041317E+01 0.754E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.6622414E-03 (-0.2033867E-01) number of electron 319.9999992 magnetization augmentation part 24.4754744 magnetization free energy = -0.506073952384E+03 energy without entropy= -0.506073952384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.7173196E-04 (-0.4362708E-03) number of electron 319.9999992 magnetization augmentation part 24.4683924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0915 1.0915 free energy = -0.506074024116E+03 energy without entropy= -0.506074024116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.6040790E-04 (-0.1638094E-04) number of electron 319.9999992 magnetization augmentation part 24.4673700 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 1.1327 1.4979 free energy = -0.506073963708E+03 energy without entropy= -0.506073963708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1431313E-04 (-0.4017685E-05) number of electron 319.9999992 magnetization augmentation part 24.4682915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 2.2070 0.9822 0.9822 free energy = -0.506073949395E+03 energy without entropy= -0.506073949395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1689223E-05 (-0.7159541E-06) number of electron 319.9999992 magnetization augmentation part 24.4682915 magnetization free energy = -0.506073947705E+03 energy without entropy= -0.506073947705E+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 -39.4171 2 -39.4171 3 -39.7989 4 -39.7989 5 -95.8467 6 -95.8466 7 -95.8467 8 -95.8466 9 -75.4995 10 -75.4995 11 -75.4995 12 -75.4995 13 -75.4514 14 -75.4514 15 -75.4514 16 -75.4514 17 -75.4524 18 -75.4524 19 -75.4524 20 -75.4524 21 -75.4905 22 -75.4905 23 -75.4905 24 -75.4905 25 -75.5791 26 -75.5791 27 -75.5791 28 -75.5791 29 -75.3951 30 -75.3951 31 -75.3951 32 -75.3951 33 -75.7020 34 -75.7020 35 -75.7020 36 -75.7020 37 -76.0488 38 -76.0488 39 -76.0488 40 -76.0488 41 -75.7289 42 -75.7289 43 -75.7289 44 -75.7289 45 -75.8077 46 -75.8077 47 -75.8077 48 -75.8077 49 -39.1267 50 -39.1267 51 -39.1267 52 -39.1267 53 -39.0624 54 -39.0624 55 -39.0624 56 -39.0624 57 -38.8237 58 -38.8237 59 -38.8237 60 -38.8237 61 -38.9929 62 -38.9929 63 -38.9929 64 -38.9929 65 -39.3181 66 -39.3181 67 -39.3181 68 -39.3181 69 -39.2933 70 -39.2933 71 -39.2933 72 -39.2933 73 -39.4883 74 -39.4883 75 -39.4883 76 -39.4883 77 -39.1832 78 -39.1832 79 -39.1832 80 -39.1832 81 -39.0899 82 -39.0900 83 -39.0899 84 -39.0900 85 -39.3182 86 -39.3182 87 -39.3182 88 -39.3182 89 -39.3263 90 -39.3263 91 -39.3263 92 -39.3263 93 -39.2525 94 -39.2525 95 -39.2525 96 -39.2525 E-fermi : -1.4758 XC(G=0): -8.1190 alpha+bet : -6.4807 Fermi energy: -1.4757850926 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1794 2.00000 2 -24.1785 2.00000 3 -24.1777 2.00000 4 -24.1768 2.00000 5 -20.8519 2.00000 6 -20.8487 2.00000 7 -20.6681 2.00000 8 -20.6571 2.00000 9 -20.5453 2.00000 10 -20.5399 2.00000 11 -20.4420 2.00000 12 -20.4323 2.00000 13 -20.4313 2.00000 14 -20.4174 2.00000 15 -20.3601 2.00000 16 -20.3259 2.00000 17 -20.3226 2.00000 18 -20.3167 2.00000 19 -20.3118 2.00000 20 -20.2961 2.00000 21 -20.2461 2.00000 22 -20.2454 2.00000 23 -20.2394 2.00000 24 -20.2386 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----------------------------------------------------------------------------------------------- 0.351E-10 0.171E-10 0.519E-10 0.515E-13 -.142E-13 -.512E-12 0.211E-14 -.888E-15 0.711E-14 0.630E-11 -.806E-12 -.256E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 -2.04630 -0.00000 12.27095 -0.000000 0.000000 0.000000 4.05126 3.17944 6.06754 0.000000 0.018949 -0.000000 7.07937 0.43632 18.27055 -0.000000 -0.018949 0.000000 8.32191 3.23312 2.90850 -0.012453 0.010608 0.010754 9.92942 3.23312 9.09070 0.012453 0.010608 -0.010754 2.80871 0.38264 21.42958 0.012453 -0.010608 -0.010754 1.20120 0.38264 15.24739 -0.012453 -0.010608 0.010754 2.24401 0.68633 3.28512 -0.020596 0.004168 -0.018872 5.85850 0.68633 8.84996 0.020596 0.004168 0.018872 8.88661 2.92943 21.05297 0.020596 -0.004168 0.018872 5.27212 2.92943 15.48813 -0.020596 -0.004168 -0.018872 9.33852 3.18093 3.98989 0.016779 -0.010936 -0.016141 8.91281 3.18093 8.00931 -0.016779 -0.010936 0.016141 1.79210 0.43484 20.34819 -0.016779 0.010936 0.016141 2.21782 0.43484 16.32878 0.016779 0.010936 -0.016141 8.97612 3.54842 1.59381 0.014877 0.003942 0.010052 9.27521 3.54842 10.40539 -0.014877 0.003942 -0.010052 2.15450 0.06734 22.74428 -0.014877 -0.003942 -0.010052 1.85542 0.06734 13.93269 0.014877 -0.003942 0.010052 7.63316 1.91069 2.77779 -0.003966 -0.011896 0.019501 10.61817 1.91069 9.22141 0.003966 -0.011896 -0.019501 3.49747 1.70507 21.56029 0.003966 0.011896 -0.019501 0.51245 1.70507 15.11667 -0.003966 0.011896 0.019501 10.83494 1.58040 1.01387 -0.005632 0.009117 0.008815 7.41639 1.58040 10.98533 0.005632 0.009117 -0.008815 0.29569 2.03536 23.32421 0.005632 -0.009117 -0.008815 3.71423 2.03536 13.35276 -0.005632 -0.009117 0.008815 5.17748 2.34263 1.57021 0.007953 -0.008087 0.002131 2.92504 2.34263 10.56486 -0.007953 -0.008087 -0.002131 5.95315 1.27314 22.76787 -0.007953 0.008087 -0.002131 8.20559 1.27314 13.77322 0.007953 0.008087 0.002131 8.14945 0.36908 0.39783 0.009049 0.001740 -0.007835 -0.04693 0.36908 11.73724 -0.009049 0.001740 0.007835 2.98118 3.24669 23.94025 -0.009049 -0.001740 0.007835 11.17756 3.24669 12.60084 0.009049 -0.001740 -0.007835 7.79878 1.05726 6.79656 0.005506 0.001837 0.006309 10.45255 1.05726 5.20264 -0.005506 0.001837 -0.006309 3.33184 2.55850 17.54152 -0.005506 -0.001837 -0.006309 0.67808 2.55850 19.13544 0.005506 -0.001837 0.006309 2.73920 1.75941 6.82381 -0.009172 -0.002955 -0.000073 5.36332 1.75941 5.31126 0.009172 -0.002955 0.000073 8.39143 1.85635 17.51427 0.009172 0.002955 0.000073 5.76731 1.85635 19.02683 -0.009172 0.002955 -0.000073 13.04841 3.20228 4.21285 -0.004611 0.004415 -0.005759 5.20293 3.20228 7.78635 0.004611 0.004415 0.005759 -1.91778 0.41348 20.12523 0.004611 -0.004415 0.005759 5.92770 0.41348 16.55174 -0.004611 -0.004415 -0.005759 11.38805 1.35788 1.80010 0.005506 -0.000660 0.015533 6.86329 1.35788 10.19910 -0.005506 -0.000660 -0.015533 -0.25742 2.25789 22.53798 -0.005506 0.000660 -0.015533 4.26734 2.25789 14.13898 0.005506 0.000660 0.015533 10.22839 2.32286 1.25881 -0.006609 -0.004336 0.002262 8.02294 2.32286 10.74039 0.006609 -0.004336 -0.002262 0.90223 1.29290 23.07927 0.006609 0.004336 -0.002262 3.10769 1.29290 13.59770 -0.006609 0.004336 0.002262 4.66411 1.49542 1.57076 -0.005436 -0.001831 -0.003846 3.43840 1.49542 10.56432 0.005436 -0.001831 0.003846 6.46651 2.12034 22.76733 0.005436 0.001831 0.003846 7.69222 2.12034 13.77377 -0.005436 0.001831 -0.003846 5.99055 2.17972 2.10369 0.008508 -0.008495 -0.006786 2.11196 2.17972 10.03139 -0.008508 -0.008495 0.006786 5.14007 1.43604 22.23440 -0.008508 0.008495 0.006786 9.01866 1.43604 14.30670 0.008508 0.008495 -0.006786 7.88298 0.94693 1.14631 0.008394 -0.010870 -0.009529 0.21954 0.94693 10.98876 -0.008394 -0.010870 0.009529 3.24764 2.66883 23.19177 -0.008394 0.010870 0.009529 10.91109 2.66883 13.34932 0.008394 0.010870 -0.009529 3.28905 0.24512 24.34088 -0.007269 -0.003775 -0.012447 0.72087 0.24512 12.33609 0.007269 -0.003775 0.012447 7.84157 3.37065 -0.00279 0.007269 0.003775 0.012447 10.40976 3.37065 12.00199 -0.007269 0.003775 -0.012447 7.19644 0.70356 7.49741 -0.001110 -0.017958 -0.001328 0.90608 0.70356 4.63767 0.001110 -0.017958 0.001328 3.93419 2.91220 16.84068 0.001110 0.017958 0.001328 10.22454 2.91220 19.70042 -0.001110 0.017958 -0.001328 8.22399 1.85605 7.22222 0.004418 -0.004023 -0.001334 10.02735 1.85605 4.77698 -0.004418 -0.004023 0.001334 2.90664 1.75971 17.11586 -0.004418 0.004023 0.001334 1.10328 1.75971 19.56111 0.004418 0.004023 -0.001334 3.07195 0.96560 7.31317 -0.011985 -0.011582 -0.018935 5.03056 0.96560 4.82190 0.011985 -0.011582 0.018935 8.05867 2.65016 17.02491 0.011985 0.011582 0.018935 6.10006 2.65016 19.51618 -0.011985 0.011582 -0.018935 1.86421 1.53467 6.43438 0.006885 -0.015119 -0.013455 6.23831 1.53467 5.70069 -0.006885 -0.015119 0.013455 9.26642 2.08110 17.90370 -0.006885 0.015119 0.013455 4.89232 2.08110 18.63739 0.006885 0.015119 -0.013455 2.75006 2.38413 3.81996 0.003767 -0.004369 0.000659 5.35246 2.38413 8.31512 -0.003767 -0.004369 -0.000659 8.38056 1.23164 20.51813 -0.003767 0.004369 -0.000659 5.77817 1.23164 16.02297 0.003767 0.004369 0.000659 7.89307 0.37495 3.69247 -0.001237 0.008084 -0.015759 0.20945 0.37495 8.44260 0.001237 0.008084 0.015759 3.23756 3.24081 20.64561 0.001237 -0.008084 0.015759 10.92118 3.24081 15.89548 -0.001237 -0.008084 -0.015759 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0739477054 eV energy without entropy= -506.0739477054 energy(sigma->0) = -506.07394771 d Force = 0.6042739E-03[ 0.282E-03, 0.926E-03] d Energy = 0.6632637E-03-0.590E-04 d Force =-0.1398264E+01[-0.140E+01,-0.140E+01] d Ewald =-0.2839239E+01 0.144E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000663 1 .order -0.000647 -0.001001 -0.000294 (g-gl).g = 0.267E-02 g.g = 0.272E-02 gl.gl = 0.315E-02 g(Force) = 0.267E-02 g(Stress)= 0.461E-04 ortho = 0.426E-04 gamma = 0.84735 trial = 0.36372 opt step = 0.51458 (harmonic = 0.51458) maximal distance =0.00322331 next E = -506.073993 (d E = -0.00071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.6440697E-04 (-0.3508227E-02) number of electron 319.9999992 magnetization augmentation part 24.4704274 magnetization free energy = -0.506074013802E+03 energy without entropy= -0.506074013802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1526814E-04 (-0.7597240E-04) number of electron 319.9999992 magnetization augmentation part 24.4675243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 1.0890 free energy = -0.506074029070E+03 energy without entropy= -0.506074029070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1017903E-04 (-0.2515170E-05) number of electron 319.9999992 magnetization augmentation part 24.4672150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 1.1020 1.5861 free energy = -0.506074018891E+03 energy without entropy= -0.506074018891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2671735E-05 (-0.7589228E-06) number of electron 319.9999992 magnetization augmentation part 24.4672150 magnetization free energy = -0.506074016219E+03 energy without entropy= -0.506074016219E+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 -39.4179 2 -39.4179 3 -39.7984 4 -39.7984 5 -95.8475 6 -95.8475 7 -95.8475 8 -95.8475 9 -75.4984 10 -75.4984 11 -75.4984 12 -75.4984 13 -75.4517 14 -75.4517 15 -75.4517 16 -75.4517 17 -75.4544 18 -75.4544 19 -75.4544 20 -75.4544 21 -75.4929 22 -75.4929 23 -75.4929 24 -75.4929 25 -75.5802 26 -75.5802 27 -75.5802 28 -75.5802 29 -75.3963 30 -75.3963 31 -75.3963 32 -75.3963 33 -75.7033 34 -75.7033 35 -75.7033 36 -75.7033 37 -76.0482 38 -76.0482 39 -76.0482 40 -76.0482 41 -75.7294 42 -75.7294 43 -75.7294 44 -75.7294 45 -75.8079 46 -75.8079 47 -75.8079 48 -75.8079 49 -39.1281 50 -39.1281 51 -39.1281 52 -39.1281 53 -39.0618 54 -39.0618 55 -39.0618 56 -39.0618 57 -38.8231 58 -38.8231 59 -38.8231 60 -38.8231 61 -38.9945 62 -38.9946 63 -38.9945 64 -38.9946 65 -39.3162 66 -39.3162 67 -39.3162 68 -39.3162 69 -39.2967 70 -39.2967 71 -39.2967 72 -39.2967 73 -39.4850 74 -39.4850 75 -39.4850 76 -39.4850 77 -39.1780 78 -39.1780 79 -39.1780 80 -39.1780 81 -39.0888 82 -39.0888 83 -39.0888 84 -39.0888 85 -39.3171 86 -39.3171 87 -39.3171 88 -39.3171 89 -39.3276 90 -39.3276 91 -39.3276 92 -39.3276 93 -39.2536 94 -39.2536 95 -39.2536 96 -39.2536 E-fermi : -1.4780 XC(G=0): -8.1184 alpha+bet : -6.4798 Fermi energy: -1.4780224614 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1812 2.00000 2 -24.1803 2.00000 3 -24.1795 2.00000 4 -24.1786 2.00000 5 -20.8499 2.00000 6 -20.8466 2.00000 7 -20.6656 2.00000 8 -20.6541 2.00000 9 -20.5459 2.00000 10 -20.5401 2.00000 11 -20.4428 2.00000 12 -20.4327 2.00000 13 -20.4320 2.00000 14 -20.4175 2.00000 15 -20.3600 2.00000 16 -20.3268 2.00000 17 -20.3220 2.00000 18 -20.3175 2.00000 19 -20.3109 2.00000 20 -20.2951 2.00000 21 -20.2465 2.00000 22 -20.2458 2.00000 23 -20.2401 2.00000 24 -20.2394 2.00000 25 -20.1573 2.00000 26 -20.1432 2.00000 27 -20.0803 2.00000 28 -20.0750 2.00000 29 -19.9422 2.00000 30 -19.9422 2.00000 31 -19.9358 2.00000 32 -19.9357 2.00000 33 -19.8945 2.00000 34 -19.8944 2.00000 35 -19.8913 2.00000 36 -19.8908 2.00000 37 -19.8511 2.00000 38 -19.8372 2.00000 39 -19.8194 2.00000 40 -19.8085 2.00000 41 -10.0984 2.00000 42 -10.0665 2.00000 43 -10.0497 2.00000 44 -10.0160 2.00000 45 -8.9020 2.00000 46 -8.8920 2.00000 47 -8.8243 2.00000 48 -8.8112 2.00000 49 -8.7716 2.00000 50 -8.7518 2.00000 51 -8.7177 2.00000 52 -8.6965 2.00000 53 -8.5796 2.00000 54 -8.5762 2.00000 55 -8.5604 2.00000 56 -8.5465 2.00000 57 -8.5206 2.00000 58 -8.5179 2.00000 59 -8.4376 2.00000 60 -8.4067 2.00000 61 -8.2896 2.00000 62 -8.2868 2.00000 63 -8.2785 2.00000 64 -8.2559 2.00000 65 -8.1142 2.00000 66 -8.1074 2.00000 67 -8.0682 2.00000 68 -8.0557 2.00000 69 -7.3635 2.00000 70 -7.3429 2.00000 71 -7.3283 2.00000 72 -7.3190 2.00000 73 -7.1651 2.00000 74 -7.1058 2.00000 75 -7.0094 2.00000 76 -6.9374 2.00000 77 -6.8034 2.00000 78 -6.7937 2.00000 79 -6.6900 2.00000 80 -6.6838 2.00000 81 -6.2741 2.00000 82 -6.2606 2.00000 83 -6.2061 2.00000 84 -6.2031 2.00000 85 -5.7237 2.00000 86 -5.7083 2.00000 87 -5.5599 2.00000 88 -5.5404 2.00000 89 -5.3518 2.00000 90 -5.3488 2.00000 91 -5.1872 2.00000 92 -5.1480 2.00000 93 -5.0904 2.00000 94 -5.0756 2.00000 95 -5.0111 2.00000 96 -4.9627 2.00000 97 -4.9533 2.00000 98 -4.9490 2.00000 99 -4.9371 2.00000 100 -4.8536 2.00000 101 -4.7789 2.00000 102 -4.7757 2.00000 103 -4.6148 2.00000 104 -4.6063 2.00000 105 -3.9862 2.00000 106 -3.9830 2.00000 107 -3.9555 2.00000 108 -3.9441 2.00000 109 -3.9323 2.00000 110 -3.9245 2.00000 111 -3.8948 2.00000 112 -3.8745 2.00000 113 -3.8058 2.00000 114 -3.7905 2.00000 115 -3.7209 2.00000 116 -3.6705 2.00000 117 -3.6087 2.00000 118 -3.5959 2.00000 119 -3.5936 2.00000 120 -3.5936 2.00000 121 -3.5593 2.00000 122 -3.5487 2.00000 123 -3.5460 2.00000 124 -3.5399 2.00000 125 -3.3916 2.00000 126 -3.3833 2.00000 127 -3.3509 2.00000 128 -3.3477 2.00000 129 -3.0555 2.00000 130 -3.0544 2.00000 131 -2.7375 2.00000 132 -2.7334 2.00000 133 -2.6879 2.00000 134 -2.6740 2.00000 135 -2.6417 2.00000 136 -2.6298 2.00000 137 -2.5499 2.00000 138 -2.5134 2.00000 139 -2.4921 2.00000 140 -2.4906 2.00000 141 -2.4585 2.00000 142 -2.4030 2.00000 143 -2.3292 2.00000 144 -2.3053 2.00000 145 -2.1572 2.00000 146 -2.1479 2.00000 147 -2.0419 2.00000 148 -2.0241 2.00000 149 -1.8982 2.00000 150 -1.8973 2.00000 151 -1.8890 2.00000 152 -1.8858 2.00000 153 -1.8662 2.00000 154 -1.8657 2.00000 155 -1.8608 2.00000 156 -1.8598 2.00000 157 -1.8172 2.00000 158 -1.7803 2.00000 159 -1.7454 2.00000 160 -1.7175 2.00000 161 3.4789 0.00000 162 3.8773 0.00000 163 3.9495 0.00000 164 4.7680 0.00000 165 5.2296 0.00000 166 5.9675 0.00000 167 6.3729 0.00000 168 6.5498 0.00000 169 6.5958 0.00000 170 6.7532 0.00000 171 6.7866 0.00000 172 6.8968 0.00000 173 6.8978 0.00000 174 6.9632 0.00000 175 7.0486 0.00000 176 7.0565 0.00000 177 7.1416 0.00000 178 7.2126 0.00000 179 7.3057 0.00000 180 7.4750 0.00000 181 7.5356 0.00000 182 7.5787 0.00000 183 7.6463 0.00000 184 7.6624 0.00000 185 7.7721 0.00000 186 7.8160 0.00000 187 7.8296 0.00000 188 7.9642 0.00000 189 8.0778 0.00000 190 8.1365 0.00000 191 8.2177 0.00000 192 8.2351 0.00000 193 8.3329 0.00000 194 8.3644 0.00000 195 8.5156 0.00000 196 8.5418 0.00000 197 8.6131 0.00000 198 8.6865 0.00000 199 8.6962 0.00000 200 8.7654 0.00000 201 8.8176 0.00000 202 8.8718 0.00000 203 8.9278 0.00000 204 9.0278 0.00000 205 9.0568 0.00000 206 9.1020 0.00000 207 9.1171 0.00000 208 9.1609 0.00000 209 9.3168 0.00000 210 9.3296 0.00000 211 9.3299 0.00000 212 9.3707 0.00000 213 9.5853 0.00000 214 9.7312 0.00000 215 9.7525 0.00000 216 9.7981 0.00000 217 9.8748 0.00000 218 9.9262 0.00000 219 9.9661 0.00000 220 10.0878 0.00000 221 10.1017 0.00000 222 10.1538 0.00000 223 10.2162 0.00000 224 10.2248 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1766 2.00000 2 -24.1758 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=-0.5808409E+00[-0.581E+00,-0.581E+00] d Ewald =-0.1178218E+01 0.597E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7614794E-03 (-0.1483932E-01) number of electron 319.9999993 magnetization augmentation part 24.4724576 magnetization free energy = -0.506074780370E+03 energy without entropy= -0.506074780370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.5852263E-04 (-0.2905567E-03) number of electron 319.9999993 magnetization augmentation part 24.4670230 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1617 1.1617 free energy = -0.506074838893E+03 energy without entropy= -0.506074838893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3628503E-04 (-0.8509138E-05) number of electron 319.9999993 magnetization augmentation part 24.4660842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 1.0554 1.7983 free energy = -0.506074802608E+03 energy without entropy= -0.506074802608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.8651605E-05 (-0.2316539E-05) number of electron 319.9999993 magnetization augmentation part 24.4660842 magnetization free energy = -0.506074793956E+03 energy without entropy= -0.506074793956E+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 -39.4187 2 -39.4187 3 -39.8002 4 -39.8002 5 -95.8486 6 -95.8486 7 -95.8486 8 -95.8486 9 -75.5021 10 -75.5021 11 -75.5021 12 -75.5021 13 -75.4525 14 -75.4525 15 -75.4525 16 -75.4525 17 -75.4543 18 -75.4543 19 -75.4543 20 -75.4543 21 -75.4932 22 -75.4932 23 -75.4932 24 -75.4932 25 -75.5813 26 -75.5813 27 -75.5813 28 -75.5813 29 -75.3972 30 -75.3972 31 -75.3972 32 -75.3972 33 -75.7052 34 -75.7051 35 -75.7052 36 -75.7051 37 -76.0497 38 -76.0497 39 -76.0497 40 -76.0497 41 -75.7327 42 -75.7327 43 -75.7327 44 -75.7327 45 -75.8082 46 -75.8082 47 -75.8082 48 -75.8082 49 -39.1257 50 -39.1257 51 -39.1257 52 -39.1257 53 -39.0647 54 -39.0647 55 -39.0647 56 -39.0647 57 -38.8231 58 -38.8231 59 -38.8231 60 -38.8231 61 -38.9958 62 -38.9958 63 -38.9958 64 -38.9958 65 -39.3203 66 -39.3203 67 -39.3203 68 -39.3203 69 -39.2936 70 -39.2936 71 -39.2936 72 -39.2936 73 -39.4843 74 -39.4843 75 -39.4843 76 -39.4843 77 -39.1774 78 -39.1774 79 -39.1774 80 -39.1774 81 -39.0919 82 -39.0919 83 -39.0919 84 -39.0919 85 -39.3191 86 -39.3190 87 -39.3191 88 -39.3190 89 -39.3290 90 -39.3290 91 -39.3290 92 -39.3290 93 -39.2520 94 -39.2520 95 -39.2520 96 -39.2520 E-fermi : -1.4802 XC(G=0): -8.1173 alpha+bet : -6.4782 Fermi energy: -1.4802115334 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0.000000 -2.04799 0.00000 12.27584 0.000000 0.000000 0.000000 4.05118 3.17798 6.06938 0.000000 0.026690 -0.000000 7.07836 0.43725 18.27669 -0.000000 -0.026690 0.000000 8.32244 3.23230 2.90867 -0.001422 0.012705 0.013975 9.93026 3.23230 9.09303 0.001422 0.012705 -0.013975 2.80710 0.38293 21.43740 0.001422 -0.012705 -0.013975 1.19927 0.38293 15.25305 -0.001422 -0.012705 0.013975 2.24389 0.68583 3.28608 -0.025920 0.009779 -0.017794 5.85847 0.68583 8.85269 0.025920 0.009779 0.017794 8.88565 2.92940 21.05999 0.025920 -0.009779 0.017794 5.27107 2.92940 15.49338 -0.025920 -0.009779 -0.017794 9.33928 3.18011 3.98997 0.016490 -0.010938 -0.015959 8.91342 3.18011 8.01173 -0.016490 -0.010938 0.015959 1.79025 0.43512 20.35611 -0.016490 0.010938 0.015959 2.21611 0.43512 16.33434 0.016490 0.010938 -0.015959 8.97670 3.54775 1.59394 0.012000 0.002025 0.010381 9.27600 3.54775 10.40775 -0.012000 0.002025 -0.010381 2.15283 0.06748 22.75213 -0.012000 -0.002025 -0.010381 1.85354 0.06748 13.93832 0.012000 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17.54750 0.001797 -0.012524 -0.030216 0.67639 2.55906 19.14295 -0.001797 -0.012524 0.030216 2.73844 1.75878 6.82428 -0.009754 -0.012761 0.003586 5.36391 1.75878 5.31449 0.009754 -0.012761 -0.003586 8.39109 1.85645 17.52179 0.009754 0.012761 -0.003586 5.76562 1.85645 19.03158 -0.009754 0.012761 0.003586 13.05060 3.20218 4.21246 -0.003551 0.005237 -0.000290 5.20210 3.20218 7.78924 0.003551 0.005237 0.000290 -1.92106 0.41305 20.13361 0.003551 -0.005237 0.000290 5.92743 0.41305 16.55684 -0.003551 -0.005237 -0.000290 11.38877 1.35707 1.80023 -0.001361 0.002877 0.005999 6.86393 1.35707 10.20146 0.001361 0.002877 -0.005999 -0.25923 2.25816 22.54584 0.001361 -0.002877 -0.005999 4.26560 2.25816 14.14461 -0.001361 -0.002877 0.005999 10.22893 2.32193 1.25817 -0.005224 -0.003700 0.004196 8.02377 2.32193 10.74353 0.005224 -0.003700 -0.004196 0.90061 1.29329 23.08790 0.005224 0.003700 -0.004196 3.10576 1.29329 13.60255 -0.005224 0.003700 0.004196 4.66450 1.49494 1.57021 0.002209 0.006117 -0.001119 3.43785 1.49494 10.56856 -0.002209 0.006117 0.001119 6.46503 2.12029 22.77586 -0.002209 -0.006117 0.001119 7.69168 2.12029 13.77751 0.002209 -0.006117 -0.001119 5.99165 2.17902 2.10327 0.008354 -0.011161 -0.006391 2.11071 2.17902 10.03550 -0.008354 -0.011161 0.006391 5.13789 1.43621 22.24280 -0.008354 0.011161 0.006391 9.01883 1.43621 14.31057 0.008354 0.011161 -0.006391 7.88396 0.94625 1.14471 0.010119 -0.016381 -0.015201 0.21840 0.94625 10.99406 -0.010119 -0.016381 0.015201 3.24558 2.66897 23.20136 -0.010119 0.016381 0.015201 10.91114 2.66897 13.35201 0.010119 0.016381 -0.015201 3.28743 0.24491 24.34826 -0.001685 -0.002977 -0.006828 0.71894 0.24491 12.34219 0.001685 -0.002977 0.006828 7.84211 3.37031 -0.00219 0.001685 0.002977 0.006828 10.41060 3.37031 12.00388 -0.001685 0.002977 -0.006828 7.19734 0.70176 7.49986 0.011942 -0.009899 -0.016023 0.90502 0.70176 4.63891 -0.011942 -0.009899 0.016023 3.93220 2.91347 16.84621 -0.011942 0.009899 0.016023 10.22452 2.91347 19.70716 0.011942 0.009899 -0.016023 8.22461 1.85542 7.22492 -0.002856 -0.020810 -0.010213 10.02810 1.85542 4.77678 0.002856 -0.020810 0.010213 2.90493 1.75981 17.12116 0.002856 0.020810 0.010213 1.10144 1.75981 19.56929 -0.002856 0.020810 -0.010213 3.07085 0.96466 7.31369 -0.014544 -0.004686 -0.021188 5.03150 0.96466 4.82507 0.014544 -0.004686 0.021188 8.05868 2.65057 17.03238 0.014544 0.004686 0.021188 6.09803 2.65057 19.52100 -0.014544 0.004686 -0.021188 1.86389 1.53409 6.43351 0.008813 -0.015071 -0.010176 6.23847 1.53409 5.70526 -0.008813 -0.015071 0.010176 9.26565 2.08114 17.91256 -0.008813 0.015071 0.010176 4.89107 2.08114 18.64082 0.008813 0.015071 -0.010176 2.75038 2.38398 3.82115 0.002257 -0.006701 -0.002708 5.35198 2.38398 8.31762 -0.002257 -0.006701 0.002708 8.37916 1.23125 20.52492 -0.002257 0.006701 0.002708 5.77756 1.23125 16.02846 0.002257 0.006701 -0.002708 7.89388 0.37543 3.69275 -0.000852 0.006855 -0.015081 0.20847 0.37543 8.44602 0.000852 0.006855 0.015081 3.23565 3.23980 20.65333 0.000852 -0.006855 0.015081 10.92106 3.23980 15.90005 -0.000852 -0.006855 -0.015081 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0747939561 eV energy without entropy= -506.0747939561 energy(sigma->0) = -506.07479396 d Force = 0.7666464E-03[ 0.694E-03, 0.839E-03] d Energy = 0.7777371E-03-0.111E-04 d Force =-0.7700027E+00[-0.770E+00,-0.770E+00] d Ewald =-0.1885080E+01 0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000778 1 .order -0.000762 -0.000848 -0.000676 (g-gl).g = 0.214E-02 g.g = 0.212E-02 gl.gl = 0.272E-02 g(Force) = 0.208E-02 g(Stress)= 0.361E-04 ortho = 0.484E-04 gamma = 0.78678 trial = 0.39389 opt step = 1.57557 (harmonic = 1.93655) maximal distance =0.00862835 next E = -506.076101 (d E = -0.00208) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1242256E-02 (-0.1336615E+00) number of electron 319.9999994 magnetization augmentation part 24.4817920 magnetization free energy = -0.506076044864E+03 energy without entropy= -0.506076044864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.5244231E-03 (-0.2607220E-02) number of electron 319.9999994 magnetization augmentation part 24.4656045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 1.1632 free energy = -0.506076569287E+03 energy without entropy= -0.506076569287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3327537E-03 (-0.7725250E-04) number of electron 319.9999994 magnetization augmentation part 24.4626558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 1.0566 1.7921 free energy = -0.506076236533E+03 energy without entropy= -0.506076236533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.7246130E-04 (-0.2211954E-04) number of electron 319.9999994 magnetization augmentation part 24.4649723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 2.2648 0.9913 0.9913 free energy = -0.506076164072E+03 energy without entropy= -0.506076164072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1654415E-05 (-0.3454101E-05) number of electron 319.9999994 magnetization augmentation part 24.4649723 magnetization free energy = -0.506076162417E+03 energy without entropy= -0.506076162417E+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 -39.4199 2 -39.4198 3 -39.8070 4 -39.8070 5 -95.8516 6 -95.8516 7 -95.8516 8 -95.8516 9 -75.5134 10 -75.5134 11 -75.5134 12 -75.5134 13 -75.4541 14 -75.4541 15 -75.4541 16 -75.4541 17 -75.4536 18 -75.4536 19 -75.4536 20 -75.4536 21 -75.4932 22 -75.4932 23 -75.4932 24 -75.4932 25 -75.5826 26 -75.5826 27 -75.5826 28 -75.5826 29 -75.3982 30 -75.3982 31 -75.3982 32 -75.3982 33 -75.7094 34 -75.7094 35 -75.7094 36 -75.7094 37 -76.0546 38 -76.0546 39 -76.0546 40 -76.0546 41 -75.7436 42 -75.7436 43 -75.7436 44 -75.7436 45 -75.8083 46 -75.8083 47 -75.8083 48 -75.8083 49 -39.1178 50 -39.1178 51 -39.1178 52 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0.367E+02 -.824E+01 -.472E+02 -.413E+02 0.669E+00 0.642E+01 0.457E+01 0.200E-03 0.433E-04 0.765E-03 ----------------------------------------------------------------------------------------------- -.212E-10 0.139E-10 -.404E-10 -.213E-12 0.426E-13 -.199E-12 -.855E-14 0.888E-15 -.115E-13 -.484E-13 -.251E-11 0.115E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.05112 0.00000 12.28567 0.000000 0.000000 0.000000 4.05123 3.17534 6.07322 0.000000 0.038977 -0.000000 7.07689 0.43868 18.28927 -0.000000 -0.038977 0.000000 8.32344 3.23099 2.90961 0.034884 -0.026266 -0.008109 9.93259 3.23099 9.09760 -0.034884 -0.026266 0.008109 2.80468 0.38303 21.45288 -0.034884 0.026266 0.008109 1.19553 0.38303 15.26489 0.034884 0.026266 -0.008109 2.24335 0.68486 3.28767 -0.040675 0.029339 -0.006777 5.85910 0.68486 8.85877 0.040675 0.029339 0.006777 8.88476 2.92917 21.07482 0.040675 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0.008072 0.002281 10.91195 2.66953 13.35737 0.004523 0.008072 -0.002281 3.28458 0.24440 24.36294 0.032999 0.002462 0.022600 0.71563 0.24440 12.35483 -0.032999 0.002462 -0.022600 7.84354 3.36962 -0.00046 -0.032999 -0.002462 -0.022600 10.41249 3.36962 12.00766 0.032999 -0.002462 0.022600 7.19952 0.69782 7.50483 0.035411 0.006190 -0.037665 0.90293 0.69782 4.64161 -0.035411 0.006190 0.037665 3.92859 2.91621 16.85766 -0.035411 -0.006190 0.037665 10.22519 2.91621 19.72088 0.035411 -0.006190 -0.037665 8.22614 1.85378 7.23040 -0.008851 -0.035451 -0.014295 10.02988 1.85378 4.77680 0.008851 -0.035451 0.014295 2.90197 1.76024 17.13208 0.008851 0.035451 0.014295 1.09823 1.76024 19.58569 -0.008851 0.035451 -0.014295 3.06859 0.96261 7.31442 -0.015411 -0.000858 -0.018532 5.03386 0.96261 4.83202 0.015411 -0.000858 0.018532 8.05952 2.65141 17.04807 0.015411 0.000858 0.018532 6.09426 2.65141 19.53047 -0.015411 0.000858 -0.018532 1.86363 1.53258 6.43159 0.005033 -0.015936 -0.006719 6.23882 1.53258 5.71484 -0.005033 -0.015936 0.006719 9.26449 2.08144 17.93090 -0.005033 0.015936 0.006719 4.88929 2.08144 18.64764 0.005033 0.015936 -0.006719 2.75121 2.38347 3.82360 0.000194 -0.003570 -0.005431 5.35124 2.38347 8.32284 -0.000194 -0.003570 0.005431 8.37691 1.23056 20.53889 -0.000194 0.003570 0.005431 5.77687 1.23056 16.03965 0.000194 0.003570 -0.005431 7.89570 0.37655 3.69320 0.000369 0.001650 -0.010888 0.20675 0.37655 8.45324 -0.000369 0.001650 0.010888 3.23241 3.23747 20.66929 -0.000369 -0.001650 0.010888 10.92137 3.23747 15.90925 0.000369 -0.001650 -0.010888 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0761624175 eV energy without entropy= -506.0761624175 energy(sigma->0) = -506.07616242 d Force = 0.1532638E-02[ 0.981E-03, 0.208E-02] d Energy = 0.1368461E-02 0.164E-03 d Force =-0.2312546E+01[-0.231E+01,-0.231E+01] d Ewald =-0.5653930E+01 0.334E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1136658E-03 (-0.2273665E-01) number of electron 319.9999995 magnetization augmentation part 24.4706730 magnetization free energy = -0.506076277738E+03 energy without entropy= -0.506076277738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.9645380E-04 (-0.4498884E-03) number of electron 319.9999995 magnetization augmentation part 24.4639632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 1.1618 free energy = -0.506076374192E+03 energy without entropy= -0.506076374192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5512503E-04 (-0.1275470E-04) number of electron 319.9999995 magnetization augmentation part 24.4628336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 1.0530 1.8197 free energy = -0.506076319066E+03 energy without entropy= -0.506076319066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1285392E-04 (-0.3849967E-05) number of electron 319.9999995 magnetization augmentation part 24.4637755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 2.2814 0.9909 0.9909 free energy = -0.506076306213E+03 energy without entropy= -0.506076306213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.8289935E-06 (-0.5631665E-06) number of electron 319.9999995 magnetization augmentation part 24.4637755 magnetization free energy = -0.506076305384E+03 energy without entropy= -0.506076305384E+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 -39.4195 2 -39.4195 3 -39.8099 4 -39.8099 5 -95.8536 6 -95.8536 7 -95.8536 8 -95.8536 9 -75.5183 10 -75.5183 11 -75.5183 12 -75.5183 13 -75.4554 14 -75.4554 15 -75.4554 16 -75.4554 17 -75.4537 18 -75.4537 19 -75.4537 20 -75.4537 21 -75.4933 22 -75.4933 23 -75.4933 24 -75.4933 25 -75.5827 26 -75.5827 27 -75.5827 28 -75.5827 29 -75.3982 30 -75.3982 31 -75.3982 32 -75.3982 33 -75.7108 34 -75.7108 35 -75.7108 36 -75.7108 37 -76.0572 38 -76.0572 39 -76.0572 40 -76.0572 41 -75.7482 42 -75.7482 43 -75.7482 44 -75.7482 45 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2.65176 19.53437 -0.015771 -0.000562 -0.017202 1.86352 1.53196 6.43080 0.003660 -0.016284 -0.005158 6.23897 1.53196 5.71880 -0.003660 -0.016284 0.005158 9.26401 2.08156 17.93845 -0.003660 0.016284 0.005158 4.88856 2.08156 18.65046 0.003660 0.016284 -0.005158 2.75155 2.38325 3.82461 -0.000689 -0.002271 -0.006655 5.35094 2.38325 8.32499 0.000689 -0.002271 0.006655 8.37598 1.23027 20.54464 0.000689 0.002271 0.006655 5.77659 1.23027 16.04427 -0.000689 0.002271 -0.006655 7.89646 0.37702 3.69338 0.000848 -0.000566 -0.009201 0.20603 0.37702 8.45622 -0.000848 -0.000566 0.009201 3.23107 3.23651 20.67587 -0.000848 0.000566 0.009201 10.92150 3.23651 15.91304 0.000848 0.000566 -0.009201 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0763053836 eV energy without entropy= -506.0763053836 energy(sigma->0) = -506.07630538 d Force = 0.3100761E-03[ 0.216E-03, 0.404E-03] d Energy = 0.1429661E-03 0.167E-03 d Force =-0.9523811E+00[-0.952E+00,-0.952E+00] d Ewald =-0.2328747E+01 0.138E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3061667E-03 (-0.2575072E-02) number of electron 319.9999995 magnetization augmentation part 24.4656977 magnetization free energy = -0.506076612379E+03 energy without entropy= -0.506076612379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2209878E-04 (-0.5048371E-04) number of electron 319.9999995 magnetization augmentation part 24.4640023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 1.1565 free energy = -0.506076634478E+03 energy without entropy= -0.506076634478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5663987E-05 (-0.9422383E-06) number of electron 319.9999995 magnetization augmentation part 24.4640023 magnetization free energy = -0.506076628814E+03 energy without entropy= -0.506076628814E+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 -39.4196 2 -39.4196 3 -39.8110 4 -39.8110 5 -95.8546 6 -95.8546 7 -95.8546 8 -95.8546 9 -75.5180 10 -75.5180 11 -75.5180 12 -75.5180 13 -75.4560 14 -75.4560 15 -75.4560 16 -75.4560 17 -75.4547 18 -75.4547 19 -75.4547 20 -75.4547 21 -75.4937 22 -75.4937 23 -75.4937 24 -75.4937 25 -75.5826 26 -75.5826 27 -75.5826 28 -75.5826 29 -75.3983 30 -75.3983 31 -75.3983 32 -75.3983 33 -75.7114 34 -75.7113 35 -75.7114 36 -75.7113 37 -76.0582 38 -76.0582 39 -76.0582 40 -76.0582 41 -75.7493 42 -75.7493 43 -75.7493 44 -75.7493 45 -75.8086 46 -75.8086 47 -75.8086 48 -75.8086 49 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2.65185 19.53533 -0.015052 0.000757 -0.015509 1.86345 1.53173 6.43045 0.002805 -0.016425 -0.004736 6.23894 1.53173 5.71997 -0.002805 -0.016425 0.004736 9.26371 2.08162 17.94061 -0.002805 0.016425 0.004736 4.88822 2.08162 18.65110 0.002805 0.016425 -0.004736 2.75162 2.38317 3.82486 -0.001001 -0.002129 -0.006871 5.35077 2.38317 8.32556 0.001001 -0.002129 0.006871 8.37554 1.23018 20.54621 0.001001 0.002129 0.006871 5.77639 1.23018 16.04551 -0.001001 0.002129 -0.006871 7.89662 0.37716 3.69335 0.001019 -0.001675 -0.008289 0.20577 0.37716 8.45707 -0.001019 -0.001675 0.008289 3.23054 3.23619 20.67772 -0.001019 0.001675 0.008289 10.92139 3.23619 15.91399 0.001019 0.001675 -0.008289 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0766288141 eV energy without entropy= -506.0766288141 energy(sigma->0) = -506.07662881 d Force = 0.3694987E-03[ 0.359E-03, 0.380E-03] d Energy = 0.3234305E-03 0.461E-04 d Force =-0.4347975E+00[-0.435E+00,-0.435E+00] d Ewald =-0.7945029E+00 0.360E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000323 1 .order -0.000321 -0.000327 -0.000315 (g-gl).g = 0.958E-02 g.g = 0.957E-02 gl.gl = 0.212E-02 g(Force) = 0.913E-02 g(Stress)= 0.440E-03 ortho = 0.328E-05 gamma = 4.52975 trial = 0.03411 opt step = 0.13645 (harmonic = 0.96152) maximal distance =0.00341886 next E = -506.080914 (d E = -0.00461) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7173617E-03 (-0.2300367E-01) number of electron 319.9999996 magnetization augmentation part 24.4703240 magnetization free energy = -0.506077351840E+03 energy without entropy= -0.506077351840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1800171E-03 (-0.4408309E-03) number of electron 319.9999996 magnetization augmentation part 24.4652410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1663 1.1663 free energy = -0.506077531857E+03 energy without entropy= -0.506077531857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5082667E-04 (-0.9844453E-05) number of electron 319.9999996 magnetization augmentation part 24.4644076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 1.0363 1.9428 free energy = -0.506077481030E+03 energy without entropy= -0.506077481030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1152195E-04 (-0.3989607E-05) number of electron 319.9999996 magnetization augmentation part 24.4650990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 2.2697 0.9996 0.9996 free energy = -0.506077469508E+03 energy without entropy= -0.506077469508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2786655E-06 (-0.5594733E-06) number of electron 319.9999996 magnetization augmentation part 24.4650990 magnetization free energy = -0.506077469230E+03 energy without entropy= -0.506077469230E+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 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 -2.05417 0.00000 12.29430 0.000000 -0.000000 -0.000000 4.05105 3.17311 6.07645 0.000000 0.047567 -0.000000 7.07501 0.43972 18.30006 -0.000000 -0.047567 0.000000 8.32439 3.22943 2.91010 0.035530 -0.031000 -0.015121 9.93397 3.22943 9.10141 -0.035530 -0.031000 0.015121 2.80167 0.38340 21.46641 -0.035530 0.031000 0.015121 1.19209 0.38340 15.27510 0.035530 0.031000 -0.015121 2.24242 0.68418 3.28896 -0.032413 0.025799 -0.001032 5.85967 0.68418 8.86395 0.032413 0.025799 0.001032 8.88364 2.92866 21.08755 0.032413 -0.025799 0.001032 5.26639 2.92866 15.51256 -0.032413 -0.025799 -0.001032 9.34306 3.17616 3.98969 0.007077 0.002984 0.000028 8.91530 3.17616 8.02182 -0.007077 0.002984 -0.000028 1.78300 0.43667 20.38682 -0.007077 -0.002984 -0.000028 2.21076 0.43667 16.35469 0.007077 -0.002984 0.000028 8.97954 3.54492 1.59512 -0.013638 -0.004809 0.016727 9.27882 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0.69420 4.64420 -0.035198 0.009758 0.030811 3.92454 2.91863 16.86781 -0.035198 -0.009758 0.030811 10.22549 2.91863 19.73231 0.035198 -0.009758 -0.030811 8.22713 1.85194 7.23496 -0.009170 -0.035447 -0.009421 10.03123 1.85194 4.77655 0.009170 -0.035447 0.009421 2.89893 1.76089 17.14155 0.009170 0.035447 0.009421 1.09483 1.76089 19.59996 -0.009170 0.035447 -0.009421 3.06617 0.96068 7.31458 -0.012822 -0.004794 -0.010882 5.03593 0.96068 4.83832 0.012822 -0.004794 0.010882 8.05989 2.65215 17.06192 0.012822 0.004794 0.010882 6.09013 2.65215 19.53819 -0.012822 0.004794 -0.010882 1.86325 1.53104 6.42942 -0.000491 -0.017103 -0.004499 6.23884 1.53104 5.72348 0.000491 -0.017103 0.004499 9.26281 2.08179 17.94709 0.000491 0.017103 0.004499 4.88722 2.08179 18.65303 -0.000491 0.017103 -0.004499 2.75184 2.38293 3.82562 -0.001995 -0.002080 -0.007545 5.35026 2.38293 8.32728 0.001995 -0.002080 0.007545 8.37423 1.22990 20.55089 0.001995 0.002080 0.007545 5.77580 1.22990 16.04923 -0.001995 0.002080 -0.007545 7.89710 0.37759 3.69326 0.001536 -0.004058 -0.005960 0.20499 0.37759 8.45965 -0.001536 -0.004058 0.005960 3.22896 3.23524 20.68325 -0.001536 0.004058 0.005960 10.92107 3.23524 15.91686 0.001536 0.004058 -0.005960 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0774692295 eV energy without entropy= -506.0774692295 energy(sigma->0) = -506.07746923 d Force = 0.9680133E-03[ 0.859E-03, 0.108E-02] d Energy = 0.8404155E-03 0.128E-03 d Force =-0.1305228E+01[-0.131E+01,-0.130E+01] d Ewald =-0.2383709E+01 0.108E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.5917941E-03 (-0.9247738E-01) number of electron 319.9999998 magnetization augmentation part 24.4777126 magnetization free energy = -0.506078061302E+03 energy without entropy= -0.506078061302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.7548741E-03 (-0.1790496E-02) number of electron 319.9999998 magnetization augmentation part 24.4676113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1591 1.1591 free energy = -0.506078816176E+03 energy without entropy= -0.506078816176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2035664E-03 (-0.3902329E-04) number of electron 319.9999998 magnetization augmentation part 24.4658907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4844 1.0379 1.9310 free energy = -0.506078612610E+03 energy without entropy= -0.506078612610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4445054E-04 (-0.1587829E-04) number of electron 319.9999998 magnetization augmentation part 24.4672807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4212 2.2645 0.9996 0.9996 free energy = -0.506078568159E+03 energy without entropy= -0.506078568159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) :-0.5298243E-06 (-0.2366830E-05) number of electron 319.9999998 magnetization augmentation part 24.4672807 magnetization free energy = -0.506078568689E+03 energy without entropy= -0.506078568689E+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 -39.4220 2 -39.4220 3 -39.8203 4 -39.8203 5 -95.8548 6 -95.8548 7 -95.8548 8 -95.8548 9 -75.5126 10 -75.5126 11 -75.5126 12 -75.5126 13 -75.4587 14 -75.4587 15 -75.4587 16 -75.4587 17 -75.4571 18 -75.4571 19 -75.4571 20 -75.4571 21 -75.4963 22 -75.4963 23 -75.4963 24 -75.4963 25 -75.5839 26 -75.5839 27 -75.5839 28 -75.5839 29 -75.4016 30 -75.4016 31 -75.4016 32 -75.4016 33 -75.7199 34 -75.7199 35 -75.7199 36 -75.7199 37 -76.0678 38 -76.0678 39 -76.0678 40 -76.0678 41 -75.7615 42 -75.7615 43 -75.7615 44 -75.7615 45 -75.8067 46 -75.8067 47 -75.8067 48 -75.8067 49 -39.1253 50 -39.1253 51 -39.1253 52 -39.1253 53 -39.0713 54 -39.0713 55 -39.0713 56 -39.0713 57 -38.8290 58 -38.8290 59 -38.8290 60 -38.8290 61 -38.9987 62 -38.9987 63 -38.9987 64 -38.9987 65 -39.3457 66 -39.3457 67 -39.3457 68 -39.3457 69 -39.2964 70 -39.2964 71 -39.2964 72 -39.2964 73 -39.5059 74 -39.5059 75 -39.5059 76 -39.5059 77 -39.1918 78 -39.1918 79 -39.1918 80 -39.1918 81 -39.1268 82 -39.1268 83 -39.1268 84 -39.1268 85 -39.3414 86 -39.3414 87 -39.3414 88 -39.3414 89 -39.3334 90 -39.3334 91 -39.3334 92 -39.3334 93 -39.2366 94 -39.2366 95 -39.2366 96 -39.2366 E-fermi : -1.4919 XC(G=0): -8.1084 alpha+bet : -6.4666 Fermi energy: -1.4918964987 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1845 2.00000 2 -24.1837 2.00000 3 -24.1829 2.00000 4 -24.1820 2.00000 5 -20.8656 2.00000 6 -20.8626 2.00000 7 -20.6797 2.00000 8 -20.6696 2.00000 9 -20.5537 2.00000 10 -20.5502 2.00000 11 -20.4414 2.00000 12 -20.4335 2.00000 13 -20.4291 2.00000 14 -20.4192 2.00000 15 -20.3794 2.00000 16 -20.3488 2.00000 17 -20.3351 2.00000 18 -20.3306 2.00000 19 -20.3271 2.00000 20 -20.3188 2.00000 21 -20.2562 2.00000 22 -20.2545 2.00000 23 -20.2453 2.00000 24 -20.2441 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18.65688 -0.006574 0.018271 -0.003424 2.75226 2.38244 3.82714 -0.003926 -0.001732 -0.008760 5.34924 2.38244 8.33073 0.003926 -0.001732 0.008760 8.37160 1.22935 20.56025 0.003926 0.001732 0.008760 5.77461 1.22935 16.05667 -0.003926 0.001732 -0.008760 7.89808 0.37846 3.69308 0.002589 -0.009343 -0.001022 0.20343 0.37846 8.46479 -0.002589 -0.009343 0.001022 3.22578 3.23333 20.69431 -0.002589 0.009343 0.001022 10.92043 3.23333 15.92260 0.002589 0.009343 -0.001022 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0785686892 eV energy without entropy= -506.0785686892 energy(sigma->0) = -506.07856869 d Force = 0.1294798E-02[ 0.871E-03, 0.172E-02] d Energy = 0.1099460E-02 0.195E-03 d Force =-0.2613578E+01[-0.261E+01,-0.261E+01] d Ewald =-0.4768014E+01 0.215E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2131211E-02 (-0.3697433E+00) number of electron 320.0000001 magnetization augmentation part 24.4924775 magnetization free energy = -0.506076436949E+03 energy without entropy= -0.506076436949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3021828E-02 (-0.7119600E-02) number of electron 320.0000001 magnetization augmentation part 24.4725220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 1.1638 free energy = -0.506079458776E+03 energy without entropy= -0.506079458776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.8163387E-03 (-0.1588358E-03) number of electron 320.0000001 magnetization augmentation part 24.4687794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 1.0387 1.9215 free energy = -0.506078642438E+03 energy without entropy= -0.506078642438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1714509E-03 (-0.6206540E-04) number of electron 320.0000001 magnetization augmentation part 24.4715577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4234 2.2677 1.0012 1.0012 free energy = -0.506078470987E+03 energy without entropy= -0.506078470987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.5341066E-05 (-0.9661173E-05) number of electron 320.0000001 magnetization augmentation part 24.4715577 magnetization free energy = -0.506078476328E+03 energy without entropy= -0.506078476328E+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 -39.4256 2 -39.4256 3 -39.8325 4 -39.8325 5 -95.8559 6 -95.8559 7 -95.8559 8 -95.8559 9 -75.5057 10 -75.5057 11 -75.5057 12 -75.5057 13 -75.4624 14 -75.4624 15 -75.4624 16 -75.4624 17 -75.4611 18 -75.4611 19 -75.4611 20 -75.4611 21 -75.4999 22 -75.4999 23 -75.4999 24 -75.4999 25 -75.5858 26 -75.5858 27 -75.5858 28 -75.5858 29 -75.4059 30 -75.4059 31 -75.4059 32 -75.4059 33 -75.7312 34 -75.7312 35 -75.7312 36 -75.7312 37 -76.0800 38 -76.0800 39 -76.0800 40 -76.0800 41 -75.7772 42 -75.7772 43 -75.7772 44 -75.7772 45 -75.8043 46 -75.8043 47 -75.8043 48 -75.8043 49 -39.1392 50 -39.1392 51 -39.1392 52 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0.000252 0.028640 0.016970 1.86205 1.52690 6.42321 -0.017844 -0.020379 -0.000965 6.23827 1.52690 5.74458 0.017844 -0.020379 0.000965 9.25740 2.08281 17.98595 0.017844 0.020379 0.000965 4.88118 2.08281 18.66458 -0.017844 0.020379 -0.000965 2.75311 2.38146 3.83018 -0.007809 -0.001018 -0.011208 5.34721 2.38146 8.33762 0.007809 -0.001018 0.011208 8.36634 1.22825 20.57898 0.007809 0.001018 0.011208 5.77224 1.22825 16.07154 -0.007809 0.001018 -0.011208 7.90002 0.38019 3.69272 0.004703 -0.019875 0.008837 0.20030 0.38019 8.47508 -0.004703 -0.019875 -0.008837 3.21943 3.22953 20.71645 -0.004703 0.019875 -0.008837 10.91915 3.22953 15.93408 0.004703 0.019875 0.008837 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0784763278 eV energy without entropy= -506.0784763278 energy(sigma->0) = -506.07847633 d Force = 0.5961796E-04[-0.162E-02, 0.174E-02] d Energy =-0.9236144E-04 0.152E-03 d Force =-0.5239527E+01[-0.524E+01,-0.523E+01] d Ewald =-0.9538243E+01 0.430E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1288800E-03 (-0.1104402E+00) number of electron 319.9999999 magnetization augmentation part 24.4569812 magnetization free energy = -0.506078342107E+03 energy without entropy= -0.506078342107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.8611648E-03 (-0.2149137E-02) number of electron 319.9999999 magnetization augmentation part 24.4682904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1445 1.1445 free energy = -0.506079203271E+03 energy without entropy= -0.506079203271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2513070E-03 (-0.4614673E-04) number of electron 319.9999999 magnetization augmentation part 24.4698950 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 1.0396 1.9315 free energy = -0.506078951964E+03 energy without entropy= -0.506078951964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5266074E-04 (-0.2013015E-04) number of electron 319.9999999 magnetization augmentation part 24.4683397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4083 2.2420 0.9915 0.9915 free energy = -0.506078899304E+03 energy without entropy= -0.506078899304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) :-0.3629033E-05 (-0.2910680E-05) number of electron 319.9999999 magnetization augmentation part 24.4683397 magnetization free energy = -0.506078902933E+03 energy without entropy= -0.506078902933E+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 -39.4224 2 -39.4224 3 -39.8256 4 -39.8256 5 -95.8567 6 -95.8567 7 -95.8567 8 -95.8567 9 -75.5101 10 -75.5101 11 -75.5101 12 -75.5101 13 -75.4611 14 -75.4611 15 -75.4611 16 -75.4611 17 -75.4597 18 -75.4597 19 -75.4597 20 -75.4597 21 -75.4980 22 -75.4980 23 -75.4980 24 -75.4980 25 -75.5839 26 -75.5839 27 -75.5839 28 -75.5839 29 -75.4028 30 -75.4028 31 -75.4028 32 -75.4028 33 -75.7243 34 -75.7242 35 -75.7243 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0.028636 0.013029 9.02046 1.43825 14.33450 -0.007267 0.028636 -0.013029 7.89096 0.94004 1.13248 -0.001375 -0.014328 -0.005045 0.21001 0.94004 11.02989 0.001375 -0.014328 0.005045 3.23090 2.67081 23.26478 0.001375 0.014328 0.005045 10.91185 2.67081 13.36736 -0.001375 0.014328 -0.005045 3.27704 0.24327 24.39483 -0.006829 -0.003587 0.000871 0.70556 0.24327 12.38236 0.006829 -0.003587 -0.000871 7.84482 3.36759 0.00242 0.006829 0.003587 -0.000871 10.41630 3.36759 12.01490 -0.006829 0.003587 0.000871 7.20465 0.68852 7.51393 0.007282 0.000503 0.014061 0.89631 0.68852 4.64844 -0.007282 0.000503 -0.014061 3.91721 2.92234 16.88333 -0.007282 -0.000503 -0.014061 10.22555 2.92234 19.74881 0.007282 -0.000503 0.014061 8.22814 1.84862 7.24153 -0.002964 -0.018186 0.009469 10.03298 1.84862 4.77579 0.002964 -0.018186 -0.009469 2.89372 1.76223 17.15572 0.002964 0.018186 -0.009469 1.08888 1.76223 19.62146 -0.002964 0.018186 0.009469 3.06190 0.95759 7.31420 -0.004438 -0.020624 0.007218 5.03907 0.95759 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0789029327 eV energy without entropy= -506.0789029327 energy(sigma->0) = -506.07890293 d Force = 0.3578154E-03[-0.172E-03, 0.887E-03] d Energy = 0.4266050E-03-0.688E-04 d Force = 0.2858657E+01[ 0.286E+01, 0.286E+01] d Ewald = 0.5212836E+01-0.235E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2410648E-03 (-0.2049063E-02) number of electron 319.9999999 magnetization augmentation part 24.4690472 magnetization free energy = -0.506079140368E+03 energy without entropy= -0.506079140368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.3047937E-04 (-0.3717017E-04) number of electron 319.9999999 magnetization augmentation part 24.4688506 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 1.1222 free energy = -0.506079170848E+03 energy without entropy= -0.506079170848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4187295E-05 (-0.5341898E-06) number of electron 319.9999999 magnetization augmentation part 24.4688506 magnetization free energy = -0.506079166661E+03 energy without entropy= -0.506079166661E+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 -39.4224 2 -39.4224 3 -39.8259 4 -39.8259 5 -95.8560 6 -95.8560 7 -95.8560 8 -95.8560 9 -75.5098 10 -75.5098 11 -75.5098 12 -75.5098 13 -75.4599 14 -75.4599 15 -75.4599 16 -75.4599 17 -75.4601 18 -75.4601 19 -75.4601 20 -75.4601 21 -75.4979 22 -75.4979 23 -75.4979 24 -75.4979 25 -75.5842 26 -75.5842 27 -75.5842 28 -75.5842 29 -75.4034 30 -75.4034 31 -75.4034 32 -75.4034 33 -75.7250 34 -75.7250 35 -75.7250 36 -75.7250 37 -76.0745 38 -76.0745 39 -76.0745 40 -76.0745 41 -75.7681 42 -75.7681 43 -75.7681 44 -75.7681 45 -75.8057 46 -75.8057 47 -75.8057 48 -75.8057 49 -39.1295 50 -39.1295 51 -39.1295 52 -39.1295 53 -39.0702 54 -39.0702 55 -39.0702 56 -39.0702 57 -38.8337 58 -38.8337 59 -38.8337 60 -38.8337 61 -38.9985 62 -38.9985 63 -38.9985 64 -38.9985 65 -39.3513 66 -39.3513 67 -39.3513 68 -39.3513 69 -39.3075 70 -39.3075 71 -39.3075 72 -39.3075 73 -39.5192 74 -39.5192 75 -39.5192 76 -39.5192 77 -39.2020 78 -39.2020 79 -39.2020 80 -39.2020 81 -39.1366 82 -39.1366 83 -39.1366 84 -39.1366 85 -39.3482 86 -39.3481 87 -39.3482 88 -39.3481 89 -39.3309 90 -39.3309 91 -39.3309 92 -39.3309 93 -39.2325 94 -39.2325 95 -39.2325 96 -39.2325 E-fermi : -1.4938 XC(G=0): -8.1060 alpha+bet : -6.4640 Fermi energy: -1.4938050041 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1850 2.00000 2 -24.1842 2.00000 3 -24.1834 2.00000 4 -24.1825 2.00000 5 -20.8742 2.00000 6 -20.8713 2.00000 7 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2.00000 160 -1.7264 2.00000 161 3.4623 0.00000 162 3.8549 0.00000 163 3.9353 0.00000 164 4.7525 0.00000 165 5.1983 0.00000 166 5.9467 0.00000 167 6.3508 0.00000 168 6.5345 0.00000 169 6.5846 0.00000 170 6.7350 0.00000 171 6.7680 0.00000 172 6.8829 0.00000 173 6.8860 0.00000 174 6.9503 0.00000 175 7.0283 0.00000 176 7.0414 0.00000 177 7.1316 0.00000 178 7.1869 0.00000 179 7.2844 0.00000 180 7.4498 0.00000 181 7.5143 0.00000 182 7.5536 0.00000 183 7.6158 0.00000 184 7.6531 0.00000 185 7.7494 0.00000 186 7.8002 0.00000 187 7.8119 0.00000 188 7.9546 0.00000 189 8.0632 0.00000 190 8.1262 0.00000 191 8.2065 0.00000 192 8.2138 0.00000 193 8.3252 0.00000 194 8.3534 0.00000 195 8.4972 0.00000 196 8.5253 0.00000 197 8.6105 0.00000 198 8.6668 0.00000 199 8.6826 0.00000 200 8.7583 0.00000 201 8.8064 0.00000 202 8.8459 0.00000 203 8.9207 0.00000 204 8.9987 0.00000 205 9.0315 0.00000 206 9.0695 0.00000 207 9.0790 0.00000 208 9.1554 0.00000 209 9.2952 0.00000 210 9.3030 0.00000 211 9.3072 0.00000 212 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0791666606 eV energy without entropy= -506.0791666606 energy(sigma->0) = -506.07916666 d Force = 0.2618428E-03[ 0.244E-03, 0.279E-03] d Energy = 0.2637278E-03-0.188E-05 d Force =-0.2561910E+00[-0.256E+00,-0.256E+00] d Ewald =-0.3633985E+00 0.107E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000264 1 .order -0.000265 -0.000279 -0.000251 (g-gl).g = 0.210E-02 g.g = 0.209E-02 gl.gl = 0.957E-02 g(Force) = 0.194E-02 g(Stress)= 0.149E-03 ortho = 0.919E-04 gamma = 0.21895 trial = 0.13261 opt step = 0.53043 (harmonic = 1.32623) maximal distance =0.00297392 next E = -506.080300 (d E = -0.00140) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3675450E-03 (-0.1841430E-01) number of electron 320.0000000 magnetization augmentation part 24.4696568 magnetization free energy = -0.506079538393E+03 energy without entropy= -0.506079538393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.2771223E-03 (-0.3390710E-03) number of electron 320.0000000 magnetization augmentation part 24.4690618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 1.1520 free energy = -0.506079815515E+03 energy without entropy= -0.506079815515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3396957E-04 (-0.5204161E-05) number of electron 320.0000000 magnetization augmentation part 24.4691572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 1.0280 2.0371 free energy = -0.506079781546E+03 energy without entropy= -0.506079781546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.6398230E-05 (-0.3361555E-05) number of electron 320.0000000 magnetization augmentation part 24.4691572 magnetization free energy = -0.506079775147E+03 energy without entropy= -0.506079775147E+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 -39.4211 2 -39.4211 3 -39.8253 4 -39.8253 5 -95.8556 6 -95.8556 7 -95.8556 8 -95.8556 9 -75.5100 10 -75.5100 11 -75.5100 12 -75.5100 13 -75.4570 14 -75.4570 15 -75.4570 16 -75.4570 17 -75.4614 18 -75.4614 19 -75.4614 20 -75.4614 21 -75.4986 22 -75.4986 23 -75.4986 24 -75.4986 25 -75.5849 26 -75.5849 27 -75.5849 28 -75.5849 29 -75.4047 30 -75.4047 31 -75.4047 32 -75.4047 33 -75.7269 34 -75.7269 35 -75.7269 36 -75.7269 37 -76.0767 38 -76.0767 39 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0.021943 -0.014161 7.89080 0.93880 1.13058 -0.003053 -0.010931 -0.000165 0.20878 0.93880 11.03381 0.003053 -0.010931 0.000165 3.22831 2.67126 23.27130 0.003053 0.010931 0.000165 10.91033 2.67126 13.36806 -0.003053 0.010931 -0.000165 3.27488 0.24296 24.39905 -0.019819 -0.005918 -0.008935 0.70364 0.24296 12.38650 0.019819 -0.005918 0.008935 7.84423 3.36710 0.00282 0.019819 0.005918 0.008935 10.41547 3.36710 12.01537 -0.019819 0.005918 -0.008935 7.20486 0.68680 7.51533 0.003268 -0.001743 0.015642 0.89472 0.68680 4.64906 -0.003268 -0.001743 -0.015642 3.91425 2.92326 16.88654 -0.003268 0.001743 -0.015642 10.22439 2.92326 19.75282 0.003268 0.001743 0.015642 8.22734 1.84707 7.24323 0.004545 -0.002016 0.014260 10.03236 1.84707 4.77496 -0.004545 -0.002016 -0.014260 2.89177 1.76300 17.15864 -0.004545 0.002016 -0.014260 1.08675 1.76300 19.62691 0.004545 0.002016 0.014260 3.06009 0.95608 7.31381 -0.005115 -0.007435 0.002342 5.03949 0.95608 4.85058 0.005115 -0.007435 -0.002342 8.05902 2.65398 17.08806 0.005115 0.007435 -0.002342 6.07962 2.65398 19.55129 -0.005115 0.007435 0.002342 1.86170 1.52705 6.42383 -0.009537 -0.015961 -0.000346 6.23789 1.52705 5.74055 0.009537 -0.015961 0.000346 9.25741 2.08301 17.97804 0.009537 0.015961 0.000346 4.88122 2.08301 18.66132 -0.009537 0.015961 -0.000346 2.75239 2.38155 3.82887 -0.002777 0.009972 0.002006 5.34720 2.38155 8.33552 0.002777 0.009972 -0.002006 8.36672 1.22851 20.57300 0.002777 -0.009972 -0.002006 5.77191 1.22851 16.06635 -0.002777 -0.009972 0.002006 7.89864 0.37935 3.69262 0.003055 -0.006104 0.001238 0.20094 0.37935 8.47177 -0.003055 -0.006104 -0.001238 3.22047 3.23071 20.70926 -0.003055 0.006104 -0.001238 10.91817 3.23071 15.93010 0.003055 0.006104 0.001238 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0797751473 eV energy without entropy= -506.0797751473 energy(sigma->0) = -506.07977515 d Force = 0.5733549E-03[ 0.413E-03, 0.733E-03] d Energy = 0.6084868E-03-0.351E-04 d Force =-0.7698011E+00[-0.771E+00,-0.769E+00] d Ewald =-0.1090947E+01 0.321E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5819899E-03 (-0.7409783E-01) number of electron 320.0000001 magnetization augmentation part 24.4706977 magnetization free energy = -0.506079199556E+03 energy without entropy= -0.506079199556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1137839E-02 (-0.1383189E-02) number of electron 320.0000001 magnetization augmentation part 24.4695877 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 1.1462 free energy = -0.506080337395E+03 energy without entropy= -0.506080337395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1364183E-03 (-0.2084397E-04) number of electron 320.0000001 magnetization augmentation part 24.4697417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 1.0300 2.0231 free energy = -0.506080200976E+03 energy without entropy= -0.506080200976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2573157E-04 (-0.1344544E-04) number of electron 320.0000001 magnetization augmentation part 24.4699489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 2.2464 1.0285 1.0285 free energy = -0.506080175245E+03 energy without entropy= -0.506080175245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) :-0.1200475E-05 (-0.2023589E-05) number of electron 320.0000001 magnetization augmentation part 24.4699489 magnetization free energy = -0.506080176445E+03 energy without entropy= -0.506080176445E+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 -39.4187 2 -39.4187 3 -39.8238 4 -39.8238 5 -95.8550 6 -95.8550 7 -95.8550 8 -95.8550 9 -75.5098 10 -75.5098 11 -75.5098 12 -75.5098 13 -75.4510 14 -75.4510 15 -75.4510 16 -75.4510 17 -75.4651 18 -75.4651 19 -75.4651 20 -75.4651 21 -75.4992 22 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0.000000 -2.06255 0.00000 12.31534 0.000000 -0.000000 0.000000 4.04875 3.17064 6.08371 0.000000 0.024556 -0.000000 7.06623 0.43823 18.32509 -0.000000 -0.024556 0.000000 8.32422 3.22402 2.90963 0.024950 0.005180 0.068698 9.93333 3.22402 9.10986 -0.024950 0.005180 -0.068698 2.79076 0.38486 21.49917 -0.024950 -0.005180 -0.068698 1.18165 0.38486 15.29894 0.024950 -0.005180 0.068698 2.23859 0.68232 3.29165 0.000409 0.007664 0.008125 5.85891 0.68232 8.87577 -0.000409 0.007664 -0.008125 8.87639 2.92656 21.11715 -0.000409 -0.007664 -0.008125 5.25607 2.92656 15.53303 0.000409 -0.007664 0.008125 9.34486 3.17079 3.98854 -0.026273 0.008997 -0.017238 8.91269 3.17079 8.03095 0.026273 0.008997 0.017238 1.77012 0.43809 20.42026 0.026273 -0.008997 0.017238 2.20229 0.43809 16.37785 -0.026273 -0.008997 -0.017238 8.97816 3.53955 1.59596 0.009328 0.004783 -0.042356 9.27939 3.53955 10.42353 -0.009328 0.004783 0.042356 2.13682 0.06932 22.81284 -0.009328 -0.004783 0.042356 1.83559 0.06932 13.98527 0.009328 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0.005290 0.017609 8.22613 1.84473 7.24578 0.015944 0.022409 0.021900 10.03142 1.84473 4.77371 -0.015944 0.022409 -0.021900 2.88885 1.76414 17.16302 -0.015944 -0.022409 -0.021900 1.08356 1.76414 19.63509 0.015944 -0.022409 0.021900 3.05739 0.95383 7.31321 -0.006006 0.011031 -0.005003 5.04011 0.95383 4.85420 0.006006 0.011031 0.005003 8.05759 2.65505 17.09558 0.006006 -0.011031 0.005003 6.07487 2.65505 19.55459 -0.006006 -0.011031 -0.005003 1.86051 1.52500 6.42137 -0.006329 -0.011129 0.002408 6.23700 1.52500 5.74604 0.006329 -0.011129 -0.002408 9.25447 2.08387 17.98742 0.006329 0.011129 -0.002408 4.87799 2.08387 18.66275 -0.006329 0.011129 0.002408 2.75200 2.38087 3.82940 0.001745 0.026832 0.019958 5.34551 2.38087 8.33802 -0.001745 0.026832 -0.019958 8.36299 1.22800 20.57940 -0.001745 -0.026832 -0.019958 5.76947 1.22800 16.07078 0.001745 -0.026832 0.019958 7.89816 0.37951 3.69217 0.002371 0.006194 -0.001993 0.19935 0.37951 8.47525 -0.002371 0.006194 0.001993 3.21682 3.22937 20.71663 -0.002371 -0.006194 0.001993 10.91564 3.22937 15.93355 0.002371 -0.006194 -0.001993 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0801764454 eV energy without entropy= -506.0801764454 energy(sigma->0) = -506.08017645 d Force = 0.3217048E-03[-0.183E-03, 0.827E-03] d Energy = 0.4012980E-03-0.796E-04 d Force =-0.1544811E+01[-0.155E+01,-0.154E+01] d Ewald =-0.2185131E+01 0.640E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1993124E-03 (-0.1899816E-02) number of electron 320.0000002 magnetization augmentation part 24.4697211 magnetization free energy = -0.506080374557E+03 energy without entropy= -0.506080374557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2914121E-04 (-0.3540119E-04) number of electron 320.0000002 magnetization augmentation part 24.4697387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1139 1.1139 free energy = -0.506080403698E+03 energy without entropy= -0.506080403698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2993140E-05 (-0.5325900E-06) number of electron 320.0000002 magnetization augmentation part 24.4697387 magnetization free energy = -0.506080400705E+03 energy without entropy= -0.506080400705E+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 -39.4184 2 -39.4184 3 -39.8234 4 -39.8234 5 -95.8552 6 -95.8552 7 -95.8552 8 -95.8552 9 -75.5096 10 -75.5096 11 -75.5096 12 -75.5096 13 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-39.2320 E-fermi : -1.4962 XC(G=0): -8.1053 alpha+bet : -6.4638 Fermi energy: -1.4962231702 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1874 2.00000 2 -24.1865 2.00000 3 -24.1857 2.00000 4 -24.1848 2.00000 5 -20.8817 2.00000 6 -20.8788 2.00000 7 -20.7021 2.00000 8 -20.6934 2.00000 9 -20.5656 2.00000 10 -20.5630 2.00000 11 -20.4387 2.00000 12 -20.4341 2.00000 13 -20.4249 2.00000 14 -20.4196 2.00000 15 -20.3769 2.00000 16 -20.3484 2.00000 17 -20.3442 2.00000 18 -20.3372 2.00000 19 -20.3285 2.00000 20 -20.3157 2.00000 21 -20.2604 2.00000 22 -20.2582 2.00000 23 -20.2510 2.00000 24 -20.2490 2.00000 25 -20.1650 2.00000 26 -20.1537 2.00000 27 -20.0926 2.00000 28 -20.0885 2.00000 29 -19.9537 2.00000 30 -19.9535 2.00000 31 -19.9474 2.00000 32 -19.9462 2.00000 33 -19.9019 2.00000 34 -19.9002 2.00000 35 -19.8988 2.00000 36 -19.8988 2.00000 37 -19.8570 2.00000 38 -19.8440 2.00000 39 -19.8297 2.00000 40 -19.8185 2.00000 41 -10.1059 2.00000 42 -10.0739 2.00000 43 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8.6128 0.00000 198 8.6645 0.00000 199 8.6783 0.00000 200 8.7615 0.00000 201 8.8142 0.00000 202 8.8395 0.00000 203 8.9248 0.00000 204 8.9948 0.00000 205 9.0320 0.00000 206 9.0684 0.00000 207 9.0712 0.00000 208 9.1581 0.00000 209 9.2927 0.00000 210 9.3037 0.00000 211 9.3052 0.00000 212 9.3417 0.00000 213 9.5315 0.00000 214 9.7038 0.00000 215 9.7091 0.00000 216 9.7694 0.00000 217 9.8423 0.00000 218 9.8880 0.00000 219 9.9335 0.00000 220 10.0746 0.00000 221 10.0912 0.00000 222 10.1340 0.00000 223 10.1862 0.00000 224 10.2059 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1828 2.00000 2 -24.1820 2.00000 3 -24.1814 2.00000 4 -24.1804 2.00000 5 -20.8522 2.00000 6 -20.8515 2.00000 7 -20.7291 2.00000 8 -20.7254 2.00000 9 -20.5554 2.00000 10 -20.5505 2.00000 11 -20.5161 2.00000 12 -20.4889 2.00000 13 -20.4776 2.00000 14 -20.4353 2.00000 15 -20.3957 2.00000 16 -20.3838 2.00000 17 -20.3587 2.00000 18 -20.3442 2.00000 19 -20.3396 2.00000 20 -20.3244 2.00000 21 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0.005527 0.016672 8.22586 1.84441 7.24613 0.015067 0.021336 0.019983 10.03113 1.84441 4.77335 -0.015067 0.021336 -0.019983 2.88817 1.76428 17.16358 -0.015067 -0.021336 -0.019983 1.08290 1.76428 19.63636 0.015067 -0.021336 0.019983 3.05686 0.95349 7.31305 -0.005375 0.011417 -0.004572 5.04016 0.95349 4.85473 0.005375 0.011417 0.004572 8.05718 2.65520 17.09666 0.005375 -0.011417 0.004572 6.07388 2.65520 19.55499 -0.005375 -0.011417 -0.004572 1.86023 1.52465 6.42094 -0.005850 -0.010537 0.003026 6.23678 1.52465 5.74684 0.005850 -0.010537 -0.003026 9.25380 2.08404 17.98878 0.005850 0.010537 -0.003026 4.87726 2.08404 18.66287 -0.005850 0.010537 0.003026 2.75189 2.38083 3.82949 0.001344 0.023521 0.018733 5.34513 2.38083 8.33830 -0.001344 0.023521 -0.018733 8.36215 1.22786 20.58023 -0.001344 -0.023521 -0.018733 5.76891 1.22786 16.07142 0.001344 -0.023521 0.018733 7.89801 0.37955 3.69201 0.002371 0.005271 -0.000689 0.19901 0.37955 8.47578 -0.002371 0.005271 0.000689 3.21603 3.22915 20.71771 -0.002371 -0.005271 0.000689 10.91503 3.22915 15.93394 0.002371 -0.005271 -0.000689 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0804007053 eV energy without entropy= -506.0804007053 energy(sigma->0) = -506.08040071 d Force = 0.2086952E-03[ 0.198E-03, 0.219E-03] d Energy = 0.2242600E-03-0.156E-04 d Force =-0.1128168E+00[-0.113E+00,-0.113E+00] d Ewald =-0.2112087E+00 0.984E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000224 1 .order -0.000225 -0.000235 -0.000216 (g-gl).g = 0.583E-02 g.g = 0.565E-02 gl.gl = 0.209E-02 g(Force) = 0.545E-02 g(Stress)= 0.206E-03 ortho =-0.184E-03 gamma = 2.79315 trial = 0.04569 opt step = 0.18276 (harmonic = 0.56531) maximal distance =0.00284075 next E = -506.081629 (d E = -0.00145) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3267236E-03 (-0.1699603E-01) number of electron 320.0000002 magnetization augmentation part 24.4696236 magnetization free energy = -0.506080730422E+03 energy without entropy= -0.506080730422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.2379261E-03 (-0.3049297E-03) number of electron 320.0000002 magnetization augmentation part 24.4696693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1192 1.1192 free energy = -0.506080968348E+03 energy without entropy= -0.506080968348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.3113318E-04 (-0.5947890E-05) number of electron 320.0000002 magnetization augmentation part 24.4698390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 1.0315 2.0108 free energy = -0.506080937215E+03 energy without entropy= -0.506080937215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.7371851E-05 (-0.3127140E-05) number of electron 320.0000002 magnetization augmentation part 24.4698390 magnetization free energy = -0.506080929843E+03 energy without entropy= -0.506080929843E+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 -39.4156 2 -39.4156 3 -39.8239 4 -39.8239 5 -95.8552 6 -95.8552 7 -95.8552 8 -95.8552 9 -75.5092 10 -75.5092 11 -75.5092 12 -75.5092 13 -75.4565 14 -75.4565 15 -75.4565 16 -75.4565 17 -75.4623 18 -75.4623 19 -75.4623 20 -75.4623 21 -75.4976 22 -75.4976 23 -75.4976 24 -75.4976 25 -75.5844 26 -75.5844 27 -75.5844 28 -75.5844 29 -75.4072 30 -75.4072 31 -75.4072 32 -75.4072 33 -75.7314 34 -75.7314 35 -75.7314 36 -75.7314 37 -76.0864 38 -76.0864 39 -76.0864 40 -76.0864 41 -75.7561 42 -75.7561 43 -75.7561 44 -75.7561 45 -75.8025 46 -75.8025 47 -75.8025 48 -75.8025 49 -39.1192 50 -39.1192 51 -39.1192 52 -39.1192 53 -39.0776 54 -39.0776 55 -39.0776 56 -39.0776 57 -38.8364 58 -38.8364 59 -38.8364 60 -38.8364 61 -39.0012 62 -39.0012 63 -39.0012 64 -39.0012 65 -39.3675 66 -39.3675 67 -39.3675 68 -39.3675 69 -39.3164 70 -39.3164 71 -39.3164 72 -39.3164 73 -39.5310 74 -39.5310 75 -39.5310 76 -39.5310 77 -39.2162 78 -39.2162 79 -39.2162 80 -39.2162 81 -39.1202 82 -39.1202 83 -39.1202 84 -39.1202 85 -39.3323 86 -39.3323 87 -39.3323 88 -39.3323 89 -39.3228 90 -39.3228 91 -39.3228 92 -39.3228 93 -39.2294 94 -39.2294 95 -39.2294 96 -39.2294 E-fermi : -1.4963 XC(G=0): -8.1051 alpha+bet : -6.4639 Fermi energy: -1.4962536487 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0.006531 0.014375 8.22506 1.84345 7.24720 0.012600 0.018295 0.014763 10.03028 1.84345 4.77228 -0.012600 0.018295 -0.014763 2.88614 1.76470 17.16528 -0.012600 -0.018295 -0.014763 1.08092 1.76470 19.64020 0.012600 -0.018295 0.014763 3.05527 0.95249 7.31257 -0.003699 0.013423 -0.003946 5.04028 0.95249 4.85631 0.003699 0.013423 0.003946 8.05593 2.65566 17.09991 0.003699 -0.013423 0.003946 6.07092 2.65566 19.55616 -0.003699 -0.013423 -0.003946 1.85941 1.52361 6.41965 -0.004913 -0.008843 0.004141 6.23614 1.52361 5.74924 0.004913 -0.008843 -0.004141 9.25179 2.08454 17.99283 0.004913 0.008843 -0.004141 4.87507 2.08454 18.66324 -0.004913 0.008843 0.004141 2.75156 2.38070 3.82975 0.000133 0.013160 0.014698 5.34399 2.38070 8.33913 -0.000133 0.013160 -0.014698 8.35964 1.22745 20.58272 -0.000133 -0.013160 -0.014698 5.76721 1.22745 16.07335 0.000133 -0.013160 0.014698 7.89756 0.37966 3.69152 0.002419 0.003263 0.002558 0.19798 0.37966 8.47737 -0.002419 0.003263 -0.002558 3.21364 3.22848 20.72096 -0.002419 -0.003263 -0.002558 10.91322 3.22848 15.93511 0.002419 -0.003263 0.002558 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0809298432 eV energy without entropy= -506.0809298432 energy(sigma->0) = -506.08092984 d Force = 0.4770650E-03[ 0.360E-03, 0.594E-03] d Energy = 0.5291379E-03-0.521E-04 d Force =-0.3387175E+00[-0.339E+00,-0.339E+00] d Ewald =-0.6336448E+00 0.295E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4009849E-03 (-0.6835640E-01) number of electron 320.0000002 magnetization augmentation part 24.4694185 magnetization free energy = -0.506080536230E+03 energy without entropy= -0.506080536230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.9702944E-03 (-0.1238193E-02) number of electron 320.0000002 magnetization augmentation part 24.4695802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 1.1129 free energy = -0.506081506525E+03 energy without entropy= -0.506081506525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1246645E-03 (-0.2354246E-04) number of electron 320.0000002 magnetization augmentation part 24.4698779 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5204 1.0332 2.0076 free energy = -0.506081381860E+03 energy without entropy= -0.506081381860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3050856E-04 (-0.1256208E-04) number of electron 320.0000002 magnetization augmentation part 24.4698746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 2.3261 0.9677 0.9677 free energy = -0.506081351352E+03 energy without entropy= -0.506081351351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) :-0.1215471E-05 (-0.1810322E-05) number of electron 320.0000002 magnetization augmentation part 24.4698746 magnetization free energy = -0.506081352567E+03 energy without entropy= -0.506081352567E+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 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.06679 0.00000 12.32272 0.000000 0.000000 0.000000 4.04631 3.17203 6.08555 -0.000000 -0.018098 0.000000 7.05922 0.43503 18.33246 0.000000 0.018098 -0.000000 8.32241 3.22181 2.90952 -0.018390 0.001540 -0.011981 9.92962 3.22181 9.10994 0.018390 0.001540 0.011981 2.78312 0.38525 21.50848 0.018390 -0.001540 0.011981 1.17591 0.38525 15.30806 -0.018390 -0.001540 -0.011981 2.23643 0.68148 3.29237 0.007286 0.006215 0.021167 5.85619 0.68148 8.87872 -0.007286 0.006215 -0.021167 8.86910 2.92558 21.12563 -0.007286 -0.006215 -0.021167 5.24935 2.92558 15.53928 0.007286 -0.006215 0.021167 9.34298 3.16893 3.98704 -0.000240 -0.000462 0.011287 8.90905 3.16893 8.03243 0.000240 -0.000462 -0.011287 1.76255 0.43814 20.43097 0.000240 0.000462 -0.011287 2.19648 0.43814 16.38557 -0.000240 0.000462 0.011287 8.97510 3.53684 1.59418 0.011495 0.005247 -0.012941 9.27693 3.53684 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7.79899 1.04490 6.81887 -0.013589 0.001244 0.001161 10.45304 1.04490 5.20060 0.013589 0.001244 -0.001161 3.30654 2.56216 17.59914 0.013589 -0.001244 -0.001161 0.65250 2.56216 19.21741 -0.013589 -0.001244 0.001161 2.72537 1.74723 6.82339 -0.000281 -0.028275 -0.001696 5.36725 1.74723 5.34770 0.000281 -0.028275 0.001696 8.38016 1.85984 17.59461 0.000281 0.028275 0.001696 5.73829 1.85984 19.07030 -0.000281 0.028275 -0.001696 13.06444 3.19926 4.20495 -0.002011 -0.004967 -0.008553 5.18759 3.19926 7.81451 0.002011 -0.004967 0.008553 -1.95891 0.40781 20.21305 0.002011 0.004967 0.008553 5.91795 0.40781 16.60349 -0.002011 0.004967 -0.008553 11.38575 1.34954 1.80032 0.000867 -0.002203 -0.009956 6.86628 1.34954 10.21915 -0.000867 -0.002203 0.009956 -0.28022 2.25752 22.61768 -0.000867 0.002203 0.009956 4.23926 2.25752 14.19886 0.000867 0.002203 -0.009956 10.22625 2.31082 1.25341 -0.008453 0.014947 0.009103 8.02579 2.31082 10.76606 0.008453 0.014947 -0.009103 0.87929 1.29625 23.16459 0.008453 -0.014947 -0.009103 3.07975 1.29625 13.65195 -0.008453 -0.014947 0.009103 4.66762 1.48830 1.56487 -0.012958 -0.007747 -0.001857 3.42500 1.48830 10.60623 0.012958 -0.007747 0.001857 6.43792 2.11876 22.85314 0.012958 0.007747 0.001857 7.68053 2.11876 13.81178 -0.012958 0.007747 -0.001857 5.99927 2.16381 2.09343 0.016324 0.000832 -0.009050 2.09335 2.16381 10.07767 -0.016324 0.000832 0.009050 5.10627 1.44326 22.32458 -0.016324 -0.000832 0.009050 9.01218 1.44326 14.34034 0.016324 -0.000832 -0.009050 7.88954 0.93385 1.12254 -0.004730 0.001410 0.016699 0.20308 0.93385 11.04856 0.004730 0.001410 -0.016699 3.21600 2.67322 23.29546 0.004730 -0.001410 -0.016699 10.90245 2.67322 13.36945 -0.004730 -0.001410 0.016699 3.26323 0.24155 24.41384 -0.013777 -0.008352 -0.009796 0.69581 0.24155 12.40270 0.013777 -0.008352 0.009796 7.84231 3.36552 0.00417 0.013777 0.008352 0.009796 10.40973 3.36552 12.01530 -0.013777 0.008352 -0.009796 7.20456 0.67999 7.52028 -0.005149 -0.008432 0.009515 0.88806 0.67999 4.65082 0.005149 -0.008432 -0.009515 3.90098 2.92707 16.89773 0.005149 0.008432 -0.009515 10.21747 2.92707 19.76719 -0.005149 0.008432 0.009515 8.22345 1.84153 7.24933 0.007676 0.012252 0.004275 10.02859 1.84153 4.77013 -0.007676 0.012252 -0.004275 2.88209 1.76553 17.16867 -0.007676 -0.012252 -0.004275 1.07695 1.76553 19.64787 0.007676 -0.012252 0.004275 3.05209 0.95048 7.31161 -0.000333 0.016821 -0.002674 5.04053 0.95048 4.85949 0.000333 0.016821 0.002674 8.05345 2.65658 17.10640 0.000333 -0.016821 0.002674 6.06500 2.65658 19.55852 -0.000333 -0.016821 -0.002674 1.85778 1.52152 6.41707 -0.002574 -0.005575 0.006604 6.23484 1.52152 5.75403 0.002574 -0.005575 -0.006604 9.24776 2.08555 18.00094 0.002574 0.005575 -0.006604 4.87069 2.08555 18.66398 -0.002574 0.005575 0.006604 2.75091 2.38044 3.83029 -0.002222 -0.007537 0.006605 5.34171 2.38044 8.34080 0.002222 -0.007537 -0.006605 8.35462 1.22662 20.58771 0.002222 0.007537 -0.006605 5.76382 1.22662 16.07720 -0.002222 0.007537 0.006605 7.89668 0.37990 3.69055 0.002572 -0.000735 0.009000 0.19594 0.37990 8.48054 -0.002572 -0.000735 -0.009000 3.20886 3.22716 20.72745 -0.002572 0.000735 -0.009000 10.90959 3.22716 15.93746 0.002572 0.000735 0.009000 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0813525670 eV energy without entropy= -506.0813525670 energy(sigma->0) = -506.08135257 d Force = 0.3688812E-03[ 0.175E-04, 0.720E-03] d Energy = 0.4227238E-03-0.538E-04 d Force =-0.6783672E+00[-0.679E+00,-0.678E+00] d Ewald =-0.1267235E+01 0.589E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) :-0.1770389E-03 (-0.5665326E-03) number of electron 320.0000002 magnetization augmentation part 24.4698312 magnetization free energy = -0.506081528390E+03 energy without entropy= -0.506081528390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.8416762E-05 (-0.1285044E-04) number of electron 320.0000002 magnetization augmentation part 24.4696991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8959 0.8959 free energy = -0.506081536807E+03 energy without entropy= -0.506081536807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1221666E-05 (-0.3810404E-06) number of electron 320.0000002 magnetization augmentation part 24.4696991 magnetization free energy = -0.506081535585E+03 energy without entropy= -0.506081535585E+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 -39.4091 2 -39.4091 3 -39.8260 4 -39.8260 5 -95.8558 6 -95.8558 7 -95.8558 8 -95.8558 9 -75.5090 10 -75.5090 11 -75.5090 12 -75.5090 13 -75.4639 14 -75.4639 15 -75.4639 16 -75.4639 17 -75.4590 18 -75.4590 19 -75.4590 20 -75.4590 21 -75.4955 22 -75.4955 23 -75.4955 24 -75.4955 25 -75.5809 26 -75.5809 27 -75.5809 28 -75.5809 29 -75.4057 30 -75.4057 31 -75.4057 32 -75.4057 33 -75.7293 34 -75.7293 35 -75.7293 36 -75.7293 37 -76.0950 38 -76.0950 39 -76.0950 40 -76.0950 41 -75.7526 42 -75.7526 43 -75.7526 44 -75.7526 45 -75.8030 46 -75.8030 47 -75.8030 48 -75.8030 49 -39.1243 50 -39.1243 51 -39.1243 52 -39.1243 53 -39.0700 54 -39.0700 55 -39.0700 56 -39.0700 57 -38.8376 58 -38.8376 59 -38.8376 60 -38.8376 61 -39.0017 62 -39.0018 63 -39.0017 64 -39.0018 65 -39.3670 66 -39.3670 67 -39.3670 68 -39.3670 69 -39.3066 70 -39.3066 71 -39.3066 72 -39.3066 73 -39.5366 74 -39.5366 75 -39.5366 76 -39.5366 77 -39.2183 78 -39.2183 79 -39.2183 80 -39.2183 81 -39.1238 82 -39.1238 83 -39.1238 84 -39.1238 85 -39.3290 86 -39.3290 87 -39.3290 88 -39.3290 89 -39.3295 90 -39.3295 91 -39.3295 92 -39.3295 93 -39.2251 94 -39.2251 95 -39.2251 96 -39.2251 E-fermi : -1.4961 XC(G=0): -8.1048 alpha+bet : -6.4640 Fermi energy: -1.4961288773 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1869 2.00000 2 -24.1860 2.00000 3 -24.1852 2.00000 4 -24.1844 2.00000 5 -20.8890 2.00000 6 -20.8862 2.00000 7 -20.7110 2.00000 8 -20.7032 2.00000 9 -20.5646 2.00000 10 -20.5629 2.00000 11 -20.4406 2.00000 12 -20.4363 2.00000 13 -20.4275 2.00000 14 -20.4226 2.00000 15 -20.3758 2.00000 16 -20.3446 2.00000 17 -20.3416 2.00000 18 -20.3336 2.00000 19 -20.3295 2.00000 20 -20.3150 2.00000 21 -20.2586 2.00000 22 -20.2565 2.00000 23 -20.2482 2.00000 24 -20.2462 2.00000 25 -20.1671 2.00000 26 -20.1558 2.00000 27 -20.0938 2.00000 28 -20.0896 2.00000 29 -19.9568 2.00000 30 -19.9567 2.00000 31 -19.9517 2.00000 32 -19.9517 2.00000 33 -19.8995 2.00000 34 -19.8987 2.00000 35 -19.8931 2.00000 36 -19.8923 2.00000 37 -19.8572 2.00000 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7.89660 0.37992 3.69046 0.002271 -0.000397 0.007841 0.19575 0.37992 8.48058 -0.002271 -0.000397 -0.007841 3.20841 3.22717 20.72753 -0.002271 0.000397 -0.007841 10.90926 3.22717 15.93742 0.002271 0.000397 0.007841 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0815355855 eV energy without entropy= -506.0815355855 energy(sigma->0) = -506.08153559 d Force = 0.1757011E-03[ 0.157E-03, 0.194E-03] d Energy = 0.1830185E-03-0.732E-05 d Force = 0.2783881E+00[ 0.278E+00, 0.278E+00] d Ewald = 0.2007606E+00 0.776E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000183 1 .order -0.000183 -0.000202 -0.000165 (g-gl).g = 0.477E-03 g.g = 0.158E-02 gl.gl = 0.565E-02 g(Force) = 0.151E-02 g(Stress)= 0.685E-04 ortho =-0.594E-05 gamma = 0.08434 trial = 0.12793 opt step = 0.51172 (harmonic = 0.68756) maximal distance =0.00090595 next E = -506.081896 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2546516E-03 (-0.5028734E-02) number of electron 320.0000002 magnetization augmentation part 24.4697618 magnetization free energy = -0.506081791459E+03 energy without entropy= -0.506081791459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.6256755E-04 (-0.1079288E-03) number of electron 320.0000002 magnetization augmentation part 24.4694016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8881 0.8881 free energy = -0.506081854026E+03 energy without entropy= -0.506081854026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1085338E-04 (-0.4682491E-05) number of electron 320.0000002 magnetization augmentation part 24.4691147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 1.1553 1.5983 free energy = -0.506081843173E+03 energy without entropy= -0.506081843173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.5032489E-05 (-0.1632644E-05) number of electron 320.0000002 magnetization augmentation part 24.4691147 magnetization free energy = -0.506081838140E+03 energy without entropy= -0.506081838140E+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 -39.4106 2 -39.4106 3 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -2.06775 0.00000 12.32331 -0.000000 0.000000 0.000000 4.04577 3.17192 6.08543 -0.000000 -0.019770 0.000000 7.05766 0.43521 18.33252 0.000000 0.019770 -0.000000 8.32160 3.22185 2.90878 0.011737 -0.006934 -0.000427 9.92923 3.22185 9.10964 -0.011737 -0.006934 0.000427 2.78183 0.38528 21.50917 -0.011737 0.006934 0.000427 1.17420 0.38528 15.30832 0.011737 0.006934 -0.000427 2.23624 0.68160 3.29280 0.003899 0.000931 0.013081 5.85530 0.68160 8.87806 -0.003899 0.000931 -0.013081 8.86719 2.92553 21.12515 -0.003899 -0.000931 -0.013081 5.24813 2.92553 15.53989 0.003899 -0.000931 0.013081 9.34255 3.16895 3.98667 -0.013599 -0.002996 -0.005809 8.90828 3.16895 8.03174 0.013599 -0.002996 0.005809 1.76088 0.43818 20.43128 0.013599 0.002996 0.005809 2.19515 0.43818 16.38621 -0.013599 0.002996 -0.005809 8.97496 3.53695 1.59325 -0.003798 -0.000187 0.003415 9.27587 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0.67943 4.65054 0.000372 -0.004117 -0.003909 3.89945 2.92770 16.89763 0.000372 0.004117 -0.003909 10.21586 2.92770 19.76741 -0.000372 0.004117 0.003909 8.22299 1.84165 7.24927 -0.000725 -0.001674 -0.002197 10.02784 1.84165 4.76915 0.000725 -0.001674 0.002197 2.88044 1.76548 17.16868 0.000725 0.001674 0.002197 1.07559 1.76548 19.64881 -0.000725 0.001674 -0.002197 3.05122 0.95064 7.31113 0.009838 -0.013718 0.014681 5.04032 0.95064 4.85974 -0.009838 -0.013718 -0.014681 8.05221 2.65649 17.10683 -0.009838 0.013718 -0.014681 6.06311 2.65649 19.55822 0.009838 0.013718 0.014681 1.85714 1.52115 6.41663 -0.009488 -0.009231 0.004004 6.23439 1.52115 5.75423 0.009488 -0.009231 -0.004004 9.24628 2.08598 18.00132 0.009488 0.009231 -0.004004 4.86904 2.08598 18.66372 -0.009488 0.009231 0.004004 2.75056 2.38038 3.83035 -0.003537 -0.011557 0.000848 5.34098 2.38038 8.34052 0.003537 -0.011557 -0.000848 8.35287 1.22676 20.58761 0.003537 0.011557 -0.000848 5.76245 1.22676 16.07744 -0.003537 0.011557 0.000848 7.89637 0.37995 3.69019 0.001445 0.000522 0.004658 0.19516 0.37995 8.48067 -0.001445 0.000522 -0.004658 3.20705 3.22718 20.72776 -0.001445 -0.000522 -0.004658 10.90827 3.22718 15.93728 0.001445 -0.000522 0.004658 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0818381405 eV energy without entropy= -506.0818381405 energy(sigma->0) = -506.08183814 d Force = 0.2894900E-03[ 0.107E-03, 0.472E-03] d Energy = 0.3025550E-03-0.131E-04 d Force = 0.8341452E+00[ 0.833E+00, 0.835E+00] d Ewald = 0.6012629E+00 0.233E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1011077E-04 (-0.4717431E-03) number of electron 320.0000002 magnetization augmentation part 24.4692500 magnetization free energy = -0.506081853284E+03 energy without entropy= -0.506081853284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.5196725E-05 (-0.1044825E-04) number of electron 320.0000002 magnetization augmentation part 24.4691054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8828 0.8828 free energy = -0.506081858480E+03 energy without entropy= -0.506081858480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9790601E-06 (-0.4781442E-06) number of electron 320.0000002 magnetization augmentation part 24.4691054 magnetization free energy = -0.506081857501E+03 energy without entropy= -0.506081857501E+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 -39.4112 2 -39.4112 3 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.06798 0.00000 12.32345 0.000000 0.000000 0.000000 4.04564 3.17190 6.08541 -0.000000 -0.020105 0.000000 7.05730 0.43525 18.33254 0.000000 0.020105 -0.000000 8.32141 3.22186 2.90861 0.018927 -0.008860 0.003027 9.92914 3.22186 9.10956 -0.018927 -0.008860 -0.003027 2.78154 0.38528 21.50933 -0.018927 0.008860 -0.003027 1.17380 0.38528 15.30838 0.018927 0.008860 0.003027 2.23620 0.68163 3.29290 0.003720 -0.000441 0.011550 5.85509 0.68163 8.87791 -0.003720 -0.000441 -0.011550 8.86675 2.92552 21.12504 -0.003720 0.000441 -0.011550 5.24785 2.92552 15.54003 0.003720 0.000441 0.011550 9.34245 3.16896 3.98659 -0.016673 -0.003398 -0.009342 8.90810 3.16896 8.03159 0.016673 -0.003398 0.009342 1.76049 0.43819 20.43135 0.016673 0.003398 0.009342 2.19484 0.43819 16.38636 -0.016673 0.003398 -0.009342 8.97493 3.53697 1.59303 -0.007018 -0.001211 0.006154 9.27562 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0.004865 7.79775 1.04473 6.81847 -0.006129 0.013091 0.015990 10.45280 1.04473 5.19971 0.006129 0.013091 -0.015990 3.30519 2.56241 17.59948 0.006129 -0.013091 -0.015990 0.65014 2.56241 19.21823 -0.006129 -0.013091 0.015990 2.72451 1.74615 6.82284 -0.003757 0.017962 -0.021824 5.36678 1.74615 5.34797 0.003757 0.017962 0.021824 8.37844 1.86100 17.59510 0.003757 -0.017962 0.021824 5.73616 1.86100 19.06997 -0.003757 -0.017962 -0.021824 13.06395 3.19919 4.20351 0.002150 -0.001468 0.005472 5.18660 3.19919 7.81466 -0.002150 -0.001468 -0.005472 -1.96101 0.40796 20.21443 -0.002150 0.001468 -0.005472 5.91634 0.40796 16.60328 0.002150 0.001468 0.005472 11.38512 1.34949 1.79918 0.017692 -0.005303 0.020392 6.86543 1.34949 10.21900 -0.017692 -0.005303 -0.020392 -0.28218 2.25766 22.61877 -0.017692 0.005303 -0.020392 4.23752 2.25766 14.19894 0.017692 0.005303 0.020392 10.22549 2.31126 1.25300 -0.000924 0.007517 0.010064 8.02506 2.31126 10.76518 0.000924 0.007517 -0.010064 0.87745 1.29589 23.16495 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0.67930 4.65048 -0.000735 -0.003172 -0.002567 3.89910 2.92785 16.89761 -0.000735 0.003172 -0.002567 10.21549 2.92785 19.76746 0.000735 0.003172 0.002567 8.22288 1.84168 7.24926 -0.002598 -0.004773 -0.003609 10.02767 1.84168 4.76892 0.002598 -0.004773 0.003609 2.88006 1.76547 17.16869 0.002598 0.004773 0.003609 1.07528 1.76547 19.64903 -0.002598 0.004773 -0.003609 3.05102 0.95068 7.31102 0.012247 -0.020817 0.018620 5.04027 0.95068 4.85979 -0.012247 -0.020817 -0.018620 8.05193 2.65647 17.10693 -0.012247 0.020817 -0.018620 6.06267 2.65647 19.55815 0.012247 0.020817 0.018620 1.85700 1.52107 6.41653 -0.011181 -0.010139 0.003262 6.23429 1.52107 5.75428 0.011181 -0.010139 -0.003262 9.24594 2.08608 18.00141 0.011181 0.010139 -0.003262 4.86865 2.08608 18.66366 -0.011181 0.010139 0.003262 2.75047 2.38036 3.83036 -0.003829 -0.012432 -0.000435 5.34081 2.38036 8.34045 0.003829 -0.012432 0.000435 8.35247 1.22679 20.58758 0.003829 0.012432 0.000435 5.76213 1.22679 16.07749 -0.003829 0.012432 -0.000435 7.89630 0.37996 3.69011 0.001204 0.000743 0.003691 0.19498 0.37996 8.48070 -0.001204 0.000743 -0.003691 3.20664 3.22719 20.72783 -0.001204 -0.000743 -0.003691 10.90796 3.22719 15.93724 0.001204 -0.000743 0.003691 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0818575014 eV energy without entropy= -506.0818575014 energy(sigma->0) = -506.08185750 d Force = 0.1772831E-04[ 0.264E-05, 0.328E-04] d Energy = 0.1936092E-04-0.163E-05 d Force = 0.2553629E+00[ 0.255E+00, 0.255E+00] d Ewald = 0.1839851E+00 0.714E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1878813E-03 (-0.7950998E-03) number of electron 320.0000002 magnetization augmentation part 24.4687057 magnetization free energy = -0.506082046362E+03 energy without entropy= -0.506082046362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.9075658E-05 (-0.1415698E-04) number of electron 320.0000002 magnetization augmentation part 24.4687511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0521 1.0521 free energy = -0.506082055437E+03 energy without entropy= -0.506082055437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2057586E-05 (-0.4619307E-06) number of electron 320.0000002 magnetization augmentation part 24.4687511 magnetization free energy = -0.506082053380E+03 energy without entropy= -0.506082053380E+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 -39.4119 2 -39.4119 3 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87 -39.3300 88 -39.3300 89 -39.3318 90 -39.3318 91 -39.3318 92 -39.3318 93 -39.2269 94 -39.2269 95 -39.2269 96 -39.2269 E-fermi : -1.4962 XC(G=0): -8.1048 alpha+bet : -6.4637 Fermi energy: -1.4961695899 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 -24.1824 2.00000 4 -24.1815 2.00000 5 -20.8860 2.00000 6 -20.8832 2.00000 7 -20.7066 2.00000 8 -20.6985 2.00000 9 -20.5619 2.00000 10 -20.5602 2.00000 11 -20.4409 2.00000 12 -20.4359 2.00000 13 -20.4283 2.00000 14 -20.4224 2.00000 15 -20.3766 2.00000 16 -20.3433 2.00000 17 -20.3419 2.00000 18 -20.3314 2.00000 19 -20.3299 2.00000 20 -20.3162 2.00000 21 -20.2592 2.00000 22 -20.2574 2.00000 23 -20.2483 2.00000 24 -20.2466 2.00000 25 -20.1675 2.00000 26 -20.1562 2.00000 27 -20.0934 2.00000 28 -20.0893 2.00000 29 -19.9576 2.00000 30 -19.9576 2.00000 31 -19.9509 2.00000 32 -19.9508 2.00000 33 -19.8986 2.00000 34 -19.8977 2.00000 35 -19.8938 2.00000 36 -19.8928 2.00000 37 -19.8557 2.00000 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0.000301 -0.002898 3.20607 3.22723 20.72755 -0.001011 -0.000301 -0.002898 10.90749 3.22723 15.93693 0.001011 -0.000301 0.002898 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0820533798 eV energy without entropy= -506.0820533798 energy(sigma->0) = -506.08205338 d Force = 0.1929272E-03[ 0.180E-03, 0.206E-03] d Energy = 0.1958784E-03-0.295E-05 d Force = 0.2065657E+00[ 0.206E+00, 0.207E+00] d Ewald = 0.1671112E+00 0.395E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000196 1 .order -0.000201 -0.000215 -0.000188 (g-gl).g = 0.165E-02 g.g = 0.167E-02 gl.gl = 0.158E-02 g(Force) = 0.161E-02 g(Stress)= 0.591E-04 ortho = 0.336E-04 gamma = 1.04340 trial = 0.12582 opt step = 0.50328 (harmonic = 1.01660) maximal distance =0.00100678 next E = -506.082725 (d E = -0.00087) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3551725E-03 (-0.7179818E-02) number of electron 320.0000003 magnetization augmentation part 24.4679328 magnetization free energy = -0.506082410610E+03 energy without entropy= -0.506082410610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.8715906E-04 (-0.1290726E-03) number of electron 320.0000003 magnetization augmentation part 24.4680549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0413 1.0413 free energy = -0.506082497769E+03 energy without entropy= -0.506082497769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1644351E-04 (-0.4079641E-05) number of electron 320.0000003 magnetization augmentation part 24.4683052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 1.1093 1.6305 free energy = -0.506082481325E+03 energy without entropy= -0.506082481325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.4465510E-05 (-0.1754151E-05) number of electron 320.0000003 magnetization augmentation part 24.4683052 magnetization free energy = -0.506082476860E+03 energy without entropy= -0.506082476860E+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 -39.4141 2 -39.4141 3 -39.8279 4 -39.8279 5 -95.8601 6 -95.8601 7 -95.8601 8 -95.8601 9 -75.5134 10 -75.5134 11 -75.5134 12 -75.5134 13 -75.4632 14 -75.4632 15 -75.4632 16 -75.4632 17 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-0.000482 0.001097 -0.000513 10.90607 3.22735 15.93599 0.000482 0.001097 0.000513 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0824768600 eV energy without entropy= -506.0824768600 energy(sigma->0) = -506.08247686 d Force = 0.4071711E-03[ 0.274E-03, 0.540E-03] d Energy = 0.4234802E-03-0.163E-04 d Force = 0.6188601E+00[ 0.618E+00, 0.620E+00] d Ewald = 0.5005173E+00 0.118E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2114430E-03 (-0.2888165E-01) number of electron 320.0000003 magnetization augmentation part 24.4664901 magnetization free energy = -0.506082269882E+03 energy without entropy= -0.506082269882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3639660E-03 (-0.5275017E-03) number of electron 320.0000003 magnetization augmentation part 24.4667623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 1.0365 free energy = -0.506082633848E+03 energy without entropy= -0.506082633848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.6363346E-04 (-0.1596808E-04) number of electron 320.0000003 magnetization augmentation part 24.4672382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 1.1020 1.6347 free energy = -0.506082570215E+03 energy without entropy= -0.506082570215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1592299E-04 (-0.7677252E-05) number of electron 320.0000003 magnetization augmentation part 24.4674422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3624 2.1586 0.9642 0.9642 free energy = -0.506082554292E+03 energy without entropy= -0.506082554292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9759169E-06 (-0.8277440E-06) number of electron 320.0000003 magnetization augmentation part 24.4674422 magnetization free energy = -0.506082553316E+03 energy without entropy= -0.506082553316E+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 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----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -2.07073 0.00000 12.32310 -0.000000 0.000000 0.000000 4.04373 3.17078 6.08401 -0.000000 -0.008593 0.000000 7.05209 0.43696 18.32957 0.000000 0.008593 -0.000000 8.31973 3.22182 2.90613 -0.018573 -0.004319 0.007516 9.92591 3.22182 9.10679 0.018573 -0.004319 -0.007516 2.77609 0.38593 21.50744 0.018573 0.004319 -0.007516 1.16990 0.38593 15.30678 -0.018573 0.004319 0.007516 2.23564 0.68199 3.29411 0.011494 -0.031231 -0.022432 5.85181 0.68199 8.87390 -0.011494 -0.031231 0.022432 8.86017 2.92576 21.11946 -0.011494 0.031231 0.022432 5.24400 2.92576 15.53967 0.011494 0.031231 -0.022432 9.33948 3.16918 3.98412 0.017717 -0.009521 0.010286 8.90616 3.16918 8.02881 -0.017717 -0.009521 -0.010286 1.75633 0.43857 20.42945 -0.017717 0.009521 -0.010286 2.18965 0.43857 16.38477 0.017717 0.009521 0.010286 8.97341 3.53759 1.59044 -0.026232 -0.004547 0.019312 9.27223 3.53759 10.42249 0.026232 -0.004547 -0.019312 2.12241 0.07015 22.82314 0.026232 0.004547 -0.019312 1.82358 0.07015 13.99108 -0.026232 0.004547 0.019312 7.63211 1.89725 2.77732 0.013667 0.042534 -0.010188 10.61353 1.89725 9.23561 -0.013667 0.042534 0.010188 3.46370 1.71050 21.63626 -0.013667 -0.042534 0.010188 0.48228 1.71050 15.17796 0.013667 -0.042534 -0.010188 10.83479 1.57551 1.00826 0.027807 -0.032477 0.010557 7.41085 1.57551 11.00467 -0.027807 -0.032477 -0.010557 0.26103 2.03224 23.40531 -0.027807 0.032477 -0.010557 3.68496 2.03224 13.40891 0.027807 0.032477 0.010557 5.18863 2.32665 1.55400 -0.015396 0.001526 -0.010712 2.89882 2.32665 10.61401 0.015396 0.001526 0.010712 5.90718 1.28110 22.85957 0.015396 -0.001526 0.010712 8.19699 1.28110 13.79956 -0.015396 -0.001526 -0.010712 8.15840 0.36002 0.36990 0.000422 -0.011349 -0.023243 -0.07095 0.36002 11.79811 -0.000422 -0.011349 0.023243 2.93741 3.24772 24.04367 -0.000422 0.011349 0.023243 11.16676 3.24772 12.61546 0.000422 0.011349 -0.023243 7.79395 1.04530 6.81724 0.013409 0.005417 0.001558 10.45169 1.04530 5.19569 -0.013409 0.005417 -0.001558 3.30186 2.56245 17.59634 -0.013409 -0.005417 -0.001558 0.64412 2.56245 19.21789 0.013409 -0.005417 0.001558 2.72203 1.74521 6.81919 0.033489 -0.016613 0.018722 5.36543 1.74521 5.34882 -0.033489 -0.016613 -0.018722 8.37379 1.86254 17.59438 -0.033489 0.016613 -0.018722 5.73039 1.86254 19.06475 0.033489 0.016613 0.018722 13.06191 3.19933 4.19970 0.003417 -0.012721 0.011188 5.18373 3.19933 7.81322 -0.003417 -0.012721 -0.011188 -1.96610 0.40841 20.21387 -0.003417 0.012721 -0.011188 5.91208 0.40841 16.60035 0.003417 0.012721 0.011188 11.38396 1.34920 1.79732 -0.015670 0.015463 -0.013479 6.86168 1.34920 10.21560 0.015670 0.015463 0.013479 -0.28815 2.25854 22.61625 0.015670 -0.015463 0.013479 4.23413 2.25854 14.19797 -0.015670 -0.015463 -0.013479 10.22304 2.31290 1.25217 -0.013623 0.024619 0.020759 8.02260 2.31290 10.76076 0.013623 0.024619 -0.020759 0.87277 1.29485 23.16140 0.013623 -0.024619 -0.020759 3.07321 1.29485 13.65282 -0.013623 -0.024619 0.020759 4.66454 1.48605 1.56314 0.012480 0.000789 0.008490 3.42291 1.48605 10.60488 -0.012480 0.000789 -0.008490 6.43127 2.12170 22.85044 -0.012480 -0.000789 -0.008490 7.67290 2.12170 13.80870 0.012480 -0.000789 0.008490 6.00050 2.16272 2.08921 0.001729 -0.021408 -0.004473 2.08695 2.16272 10.07880 -0.001729 -0.021408 0.004473 5.09531 1.44502 22.32436 -0.001729 0.021408 0.004473 9.00886 1.44502 14.33477 0.001729 0.021408 -0.004473 7.88795 0.93216 1.11981 -0.009597 -0.001570 0.006891 0.19951 0.93216 11.04821 0.009597 -0.001570 -0.006891 3.20787 2.67559 23.29376 0.009597 0.001570 -0.006891 10.89631 2.67559 13.36537 -0.009597 0.001570 0.006891 3.25326 0.24014 24.40988 -0.000654 0.000794 0.010078 0.69272 0.24014 12.40434 0.000654 0.000794 -0.010078 7.84255 3.36760 0.00370 0.000654 -0.000794 -0.010078 10.40309 3.36760 12.00923 -0.000654 -0.000794 0.010078 7.20156 0.67775 7.51916 0.000064 0.005804 0.007292 0.88589 0.67775 4.64886 -0.000064 0.005804 -0.007292 3.89425 2.93000 16.89442 -0.000064 -0.005804 -0.007292 10.20992 2.93000 19.76471 0.000064 -0.005804 0.007292 8.22067 1.84192 7.24744 -0.014615 -0.014019 -0.000922 10.02498 1.84192 4.76548 0.014615 -0.014019 0.000922 2.87515 1.76582 17.16613 0.014615 0.014019 0.000922 1.07084 1.76582 19.64809 -0.014615 0.014019 -0.000922 3.04903 0.94994 7.30966 -0.004426 0.017547 -0.006841 5.03842 0.94994 4.85836 0.004426 0.017547 0.006841 8.04678 2.65780 17.10392 0.004426 -0.017547 0.006841 6.05739 2.65780 19.55522 -0.004426 -0.017547 -0.006841 1.85432 1.51969 6.41454 -0.029316 -0.013610 -0.008492 6.23313 1.51969 5.75348 0.029316 -0.013610 0.008492 9.24149 2.08805 17.99904 0.029316 0.013610 0.008492 4.86268 2.08805 18.66010 -0.029316 0.013610 -0.008492 2.74898 2.37971 3.82978 -0.002517 0.003614 0.001577 5.33847 2.37971 8.33824 0.002517 0.003614 -0.001577 8.34683 1.22804 20.58380 0.002517 -0.003614 -0.001577 5.75734 1.22804 16.07534 -0.002517 -0.003614 0.001577 7.89487 0.38016 3.68854 -0.000525 -0.004035 -0.004231 0.19258 0.38016 8.47947 0.000525 -0.004035 0.004231 3.20094 3.22758 20.72503 0.000525 0.004035 0.004231 10.90323 3.22758 15.93410 -0.000525 0.004035 -0.004231 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0825533161 eV energy without entropy= -506.0825533161 energy(sigma->0) = -506.08255332 d Force = 0.6541194E-04[-0.418E-03, 0.549E-03] d Energy = 0.7645612E-04-0.110E-04 d Force = 0.1233905E+01[ 0.123E+01, 0.124E+01] d Ewald = 0.9972982E+00 0.237E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.4330691E-04 (-0.5547531E-02) number of electron 320.0000003 magnetization augmentation part 24.4682072 magnetization free energy = -0.506082597599E+03 energy without entropy= -0.506082597599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.6642065E-04 (-0.1004548E-03) number of electron 320.0000003 magnetization augmentation part 24.4680810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9992 0.9992 free energy = -0.506082664020E+03 energy without entropy= -0.506082664020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1155677E-04 (-0.3257085E-05) number of electron 320.0000003 magnetization augmentation part 24.4678569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3341 1.1880 1.4802 free energy = -0.506082652463E+03 energy without entropy= -0.506082652463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3041267E-05 (-0.1367622E-05) number of electron 320.0000003 magnetization augmentation part 24.4678569 magnetization free energy = -0.506082649422E+03 energy without entropy= -0.506082649422E+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 -39.4171 2 -39.4170 3 -39.8276 4 -39.8276 5 -95.8618 6 -95.8618 7 -95.8618 8 -95.8618 9 -75.5143 10 -75.5143 11 -75.5143 12 -75.5143 13 -75.4640 14 -75.4640 15 -75.4640 16 -75.4640 17 -75.4685 18 -75.4685 19 -75.4685 20 -75.4685 21 -75.5018 22 -75.5018 23 -75.5018 24 -75.5018 25 -75.5791 26 -75.5791 27 -75.5791 28 -75.5791 29 -75.3996 30 -75.3996 31 -75.3996 32 -75.3996 33 -75.7279 34 -75.7279 35 -75.7279 36 -75.7279 37 -76.0891 38 -76.0891 39 -76.0891 40 -76.0891 41 -75.7488 42 -75.7488 43 -75.7488 44 -75.7488 45 -75.8016 46 -75.8016 47 -75.8016 48 -75.8016 49 -39.1216 50 -39.1216 51 -39.1216 52 -39.1216 53 -39.0726 54 -39.0725 55 -39.0726 56 -39.0725 57 -38.8315 58 -38.8315 59 -38.8315 60 -38.8315 61 -38.9973 62 -38.9973 63 -38.9973 64 -38.9973 65 -39.3659 66 -39.3659 67 -39.3659 68 -39.3659 69 -39.3001 70 -39.3001 71 -39.3001 72 -39.3001 73 -39.5317 74 -39.5317 75 -39.5317 76 -39.5317 77 -39.2066 78 -39.2066 79 -39.2066 80 -39.2066 81 -39.1214 82 -39.1214 83 -39.1214 84 -39.1214 85 -39.3279 86 -39.3279 87 -39.3279 88 -39.3279 89 -39.3280 90 -39.3280 91 -39.3280 92 -39.3280 93 -39.2269 94 -39.2269 95 -39.2269 96 -39.2269 E-fermi : -1.4947 XC(G=0): -8.1050 alpha+bet : -6.4638 Fermi energy: -1.4946841055 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1851 2.00000 2 -24.1842 2.00000 3 -24.1834 2.00000 4 -24.1826 2.00000 5 -20.8822 2.00000 6 -20.8793 2.00000 7 -20.7032 2.00000 8 -20.6948 2.00000 9 -20.5608 2.00000 10 -20.5588 2.00000 11 -20.4391 2.00000 12 -20.4337 2.00000 13 -20.4260 2.00000 14 -20.4196 2.00000 15 -20.3742 2.00000 16 -20.3414 2.00000 17 -20.3390 2.00000 18 -20.3302 2.00000 19 -20.3261 2.00000 20 -20.3119 2.00000 21 -20.2562 2.00000 22 -20.2540 2.00000 23 -20.2460 2.00000 24 -20.2441 2.00000 25 -20.1644 2.00000 26 -20.1523 2.00000 27 -20.0902 2.00000 28 -20.0856 2.00000 29 -19.9562 2.00000 30 -19.9562 2.00000 31 -19.9503 2.00000 32 -19.9502 2.00000 33 -19.8975 2.00000 34 -19.8964 2.00000 35 -19.8929 2.00000 36 -19.8924 2.00000 37 -19.8561 2.00000 38 -19.8436 2.00000 39 -19.8261 2.00000 40 -19.8157 2.00000 41 -10.1147 2.00000 42 -10.0827 2.00000 43 -10.0673 2.00000 44 -10.0335 2.00000 45 -8.9251 2.00000 46 -8.9144 2.00000 47 -8.8327 2.00000 48 -8.8161 2.00000 49 -8.7776 2.00000 50 -8.7731 2.00000 51 -8.7247 2.00000 52 -8.7234 2.00000 53 -8.5983 2.00000 54 -8.5894 2.00000 55 -8.5777 2.00000 56 -8.5717 2.00000 57 -8.5415 2.00000 58 -8.5387 2.00000 59 -8.4569 2.00000 60 -8.4291 2.00000 61 -8.3158 2.00000 62 -8.3112 2.00000 63 -8.3024 2.00000 64 -8.2815 2.00000 65 -8.1325 2.00000 66 -8.1233 2.00000 67 -8.0842 2.00000 68 -8.0710 2.00000 69 -7.3720 2.00000 70 -7.3498 2.00000 71 -7.3372 2.00000 72 -7.3269 2.00000 73 -7.1776 2.00000 74 -7.1178 2.00000 75 -7.0287 2.00000 76 -6.9602 2.00000 77 -6.8127 2.00000 78 -6.8069 2.00000 79 -6.7054 2.00000 80 -6.6985 2.00000 81 -6.2853 2.00000 82 -6.2718 2.00000 83 -6.2159 2.00000 84 -6.2133 2.00000 85 -5.7398 2.00000 86 -5.7252 2.00000 87 -5.5843 2.00000 88 -5.5667 2.00000 89 -5.3638 2.00000 90 -5.3628 2.00000 91 -5.1970 2.00000 92 -5.1538 2.00000 93 -5.0927 2.00000 94 -5.0765 2.00000 95 -5.0246 2.00000 96 -4.9733 2.00000 97 -4.9651 2.00000 98 -4.9627 2.00000 99 -4.9547 2.00000 100 -4.8698 2.00000 101 -4.7849 2.00000 102 -4.7826 2.00000 103 -4.6139 2.00000 104 -4.6048 2.00000 105 -3.9945 2.00000 106 -3.9907 2.00000 107 -3.9686 2.00000 108 -3.9592 2.00000 109 -3.9409 2.00000 110 -3.9339 2.00000 111 -3.9073 2.00000 112 -3.8828 2.00000 113 -3.8188 2.00000 114 -3.8028 2.00000 115 -3.7343 2.00000 116 -3.6830 2.00000 117 -3.6230 2.00000 118 -3.6100 2.00000 119 -3.6082 2.00000 120 -3.6078 2.00000 121 -3.5674 2.00000 122 -3.5578 2.00000 123 -3.5552 2.00000 124 -3.5494 2.00000 125 -3.4119 2.00000 126 -3.4042 2.00000 127 -3.3842 2.00000 128 -3.3808 2.00000 129 -3.0688 2.00000 130 -3.0680 2.00000 131 -2.7643 2.00000 132 -2.7604 2.00000 133 -2.6970 2.00000 134 -2.6829 2.00000 135 -2.6562 2.00000 136 -2.6450 2.00000 137 -2.5531 2.00000 138 -2.5218 2.00000 139 -2.5063 2.00000 140 -2.4981 2.00000 141 -2.4622 2.00000 142 -2.4053 2.00000 143 -2.3314 2.00000 144 -2.3105 2.00000 145 -2.1724 2.00000 146 -2.1626 2.00000 147 -2.0458 2.00000 148 -2.0285 2.00000 149 -1.9116 2.00000 150 -1.9101 2.00000 151 -1.9034 2.00000 152 -1.8981 2.00000 153 -1.8774 2.00000 154 -1.8770 2.00000 155 -1.8717 2.00000 156 -1.8711 2.00000 157 -1.8304 2.00000 158 -1.7951 2.00000 159 -1.7575 2.00000 160 -1.7309 2.00000 161 3.4627 0.00000 162 3.8549 0.00000 163 3.9341 0.00000 164 4.7469 0.00000 165 5.2017 0.00000 166 5.9406 0.00000 167 6.3516 0.00000 168 6.5250 0.00000 169 6.5771 0.00000 170 6.7239 0.00000 171 6.7673 0.00000 172 6.8822 0.00000 173 6.8889 0.00000 174 6.9451 0.00000 175 7.0207 0.00000 176 7.0345 0.00000 177 7.1290 0.00000 178 7.1858 0.00000 179 7.2870 0.00000 180 7.4459 0.00000 181 7.5031 0.00000 182 7.5502 0.00000 183 7.5979 0.00000 184 7.6566 0.00000 185 7.7475 0.00000 186 7.8044 0.00000 187 7.8170 0.00000 188 7.9619 0.00000 189 8.0713 0.00000 190 8.1255 0.00000 191 8.2064 0.00000 192 8.2138 0.00000 193 8.3222 0.00000 194 8.3537 0.00000 195 8.4952 0.00000 196 8.5290 0.00000 197 8.6120 0.00000 198 8.6640 0.00000 199 8.6774 0.00000 200 8.7614 0.00000 201 8.8133 0.00000 202 8.8372 0.00000 203 8.9216 0.00000 204 8.9888 0.00000 205 9.0380 0.00000 206 9.0658 0.00000 207 9.0670 0.00000 208 9.1681 0.00000 209 9.2842 0.00000 210 9.2943 0.00000 211 9.3074 0.00000 212 9.3328 0.00000 213 9.5331 0.00000 214 9.7025 0.00000 215 9.7033 0.00000 216 9.7735 0.00000 217 9.8401 0.00000 218 9.8839 0.00000 219 9.9254 0.00000 220 10.0850 0.00000 221 10.0993 0.00000 222 10.1342 0.00000 223 10.1903 0.00000 224 10.2049 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1805 2.00000 2 -24.1797 2.00000 3 -24.1792 2.00000 4 -24.1781 2.00000 5 -20.8532 2.00000 6 -20.8524 2.00000 7 -20.7306 2.00000 8 -20.7269 2.00000 9 -20.5519 2.00000 10 -20.5474 2.00000 11 -20.5153 2.00000 12 -20.4875 2.00000 13 -20.4769 2.00000 14 -20.4339 2.00000 15 -20.3909 2.00000 16 -20.3801 2.00000 17 -20.3548 2.00000 18 -20.3402 2.00000 19 -20.3357 2.00000 20 -20.3200 2.00000 21 -20.3014 2.00000 22 -20.2715 2.00000 23 -20.2399 2.00000 24 -20.2344 2.00000 25 -20.2046 2.00000 26 -20.1543 2.00000 27 -20.1524 2.00000 28 -20.1086 2.00000 29 -19.9460 2.00000 30 -19.9382 2.00000 31 -19.9307 2.00000 32 -19.9182 2.00000 33 -19.9067 2.00000 34 -19.8945 2.00000 35 -19.8827 2.00000 36 -19.8746 2.00000 37 -19.7897 2.00000 38 -19.7632 2.00000 39 -19.7185 2.00000 40 -19.7033 2.00000 41 -10.3150 2.00000 42 -10.2690 2.00000 43 -10.2370 2.00000 44 -10.1871 2.00000 45 -8.9001 2.00000 46 -8.8844 2.00000 47 -8.7884 2.00000 48 -8.7673 2.00000 49 -8.7232 2.00000 50 -8.6779 2.00000 51 -8.6221 2.00000 52 -8.5918 2.00000 53 -8.5896 2.00000 54 -8.5668 2.00000 55 -8.5451 2.00000 56 -8.5144 2.00000 57 -8.4705 2.00000 58 -8.4416 2.00000 59 -8.4175 2.00000 60 -8.3679 2.00000 61 -8.3571 2.00000 62 -8.3358 2.00000 63 -8.2938 2.00000 64 -8.2227 2.00000 65 -8.1635 2.00000 66 -8.1208 2.00000 67 -8.0835 2.00000 68 -8.0226 2.00000 69 -7.2763 2.00000 70 -7.2618 2.00000 71 -7.1572 2.00000 72 -7.1465 2.00000 73 -7.0566 2.00000 74 -7.0270 2.00000 75 -6.9904 2.00000 76 -6.9635 2.00000 77 -6.8551 2.00000 78 -6.8220 2.00000 79 -6.7722 2.00000 80 -6.7522 2.00000 81 -6.4741 2.00000 82 -6.4728 2.00000 83 -6.2754 2.00000 84 -6.2595 2.00000 85 -5.7104 2.00000 86 -5.7051 2.00000 87 -5.4915 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2.65745 17.10471 -0.000014 -0.007327 0.000302 6.05878 2.65745 19.55599 0.000014 -0.007327 -0.000302 1.85503 1.52006 6.41506 -0.024547 -0.012854 -0.005704 6.23344 1.52006 5.75369 0.024547 -0.012854 0.005704 9.24266 2.08753 17.99966 0.024547 0.012854 0.005704 4.86425 2.08753 18.66103 -0.024547 0.012854 -0.005704 2.74938 2.37988 3.82993 -0.002819 -0.000469 0.001236 5.33909 2.37988 8.33882 0.002819 -0.000469 -0.001236 8.34831 1.22771 20.58479 0.002819 0.000469 -0.001236 5.75860 1.22771 16.07590 -0.002819 0.000469 0.001236 7.89525 0.38011 3.68896 -0.000019 -0.002958 -0.002047 0.19321 0.38011 8.47979 0.000019 -0.002958 0.002047 3.20244 3.22748 20.72577 0.000019 0.002958 0.002047 10.90448 3.22748 15.93493 -0.000019 0.002958 -0.002047 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0826494215 eV energy without entropy= -506.0826494215 energy(sigma->0) = -506.08264942 d Force = 0.7959305E-04[-0.240E-04, 0.183E-03] d Energy = 0.9610543E-04-0.165E-04 d Force =-0.5402082E+00[-0.541E+00,-0.540E+00] d Ewald =-0.4365452E+00-0.104E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2535430E-03 (-0.2514806E-02) number of electron 320.0000003 magnetization augmentation part 24.4664029 magnetization free energy = -0.506082906006E+03 energy without entropy= -0.506082906006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.3182366E-04 (-0.4918545E-04) number of electron 320.0000003 magnetization augmentation part 24.4678017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2883 1.2883 free energy = -0.506082937829E+03 energy without entropy= -0.506082937829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.7100753E-05 (-0.2477970E-05) number of electron 320.0000003 magnetization augmentation part 24.4678017 magnetization free energy = -0.506082930729E+03 energy without entropy= -0.506082930729E+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 -39.4167 2 -39.4167 3 -39.8268 4 -39.8268 5 -95.8611 6 -95.8611 7 -95.8611 8 -95.8611 9 -75.5139 10 -75.5139 11 -75.5139 12 -75.5139 13 -75.4628 14 -75.4628 15 -75.4628 16 -75.4628 17 -75.4682 18 -75.4682 19 -75.4682 20 -75.4682 21 -75.5027 22 -75.5027 23 -75.5027 24 -75.5027 25 -75.5789 26 -75.5789 27 -75.5789 28 -75.5789 29 -75.3991 30 -75.3991 31 -75.3991 32 -75.3991 33 -75.7276 34 -75.7276 35 -75.7276 36 -75.7276 37 -76.0894 38 -76.0894 39 -76.0894 40 -76.0894 41 -75.7485 42 -75.7485 43 -75.7485 44 -75.7485 45 -75.8018 46 -75.8018 47 -75.8018 48 -75.8018 49 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0.865E+01 -.466E+02 0.410E+02 -.707E+00 0.639E+01 -.455E+01 0.880E-04 -.343E-03 0.187E-03 0.795E+01 0.402E+02 0.364E+02 -.865E+01 -.466E+02 -.410E+02 0.707E+00 0.639E+01 0.455E+01 -.880E-04 -.343E-03 -.187E-03 ----------------------------------------------------------------------------------------------- -.459E-10 -.354E-10 0.152E-10 0.115E-12 -.426E-13 0.782E-13 0.123E-13 -.711E-14 -.178E-13 0.129E-10 0.554E-11 -.225E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -2.07041 0.00000 12.32270 -0.000000 0.000000 0.000000 4.04388 3.17066 6.08394 -0.000000 -0.008969 0.000000 7.05254 0.43690 18.32923 0.000000 0.008969 -0.000000 8.31970 3.22165 2.90637 -0.001686 0.000661 0.011017 9.92621 3.22165 9.10669 0.001686 0.000661 -0.011017 2.77671 0.38591 21.50680 0.001686 -0.000661 -0.011017 1.17021 0.38591 15.30648 -0.001686 -0.000661 0.011017 2.23577 0.68169 3.29375 0.002072 -0.017805 -0.013512 5.85198 0.68169 8.87412 -0.002072 -0.017805 0.013512 8.86065 2.92587 21.11941 -0.002072 0.017805 0.013512 5.24444 2.92587 15.53904 0.002072 0.017805 -0.013512 9.33974 3.16897 3.98429 0.011875 -0.008458 0.006370 8.90618 3.16897 8.02877 -0.011875 -0.008458 -0.006370 1.75668 0.43860 20.42888 -0.011875 0.008458 -0.006370 2.19024 0.43860 16.38440 0.011875 0.008458 0.006370 8.97322 3.53737 1.59081 -0.016775 -0.002516 0.009811 9.27269 3.53737 10.42224 0.016775 -0.002516 -0.009811 2.12320 0.07019 22.82235 0.016775 0.002516 -0.009811 1.82373 0.07019 13.99092 -0.016775 0.002516 0.009811 7.63226 1.89762 2.77736 0.003896 0.019376 -0.008765 10.61366 1.89762 9.23570 -0.003896 0.019376 0.008765 3.46416 1.70995 21.63581 -0.003896 -0.019376 0.008765 0.48276 1.70995 15.17747 0.003896 -0.019376 -0.008765 10.83508 1.57505 1.00844 0.004474 -0.009151 0.004196 7.41083 1.57505 11.00462 -0.004474 -0.009151 -0.004196 0.26134 2.03251 23.40473 -0.004474 0.009151 -0.004196 3.68559 2.03251 13.40855 0.004474 0.009151 0.004196 5.18855 2.32676 1.55397 -0.005459 0.001289 -0.003995 2.89920 2.32676 10.61391 0.005459 0.001289 0.003995 5.90787 1.28080 22.85920 0.005459 -0.001289 0.003995 8.19722 1.28080 13.79925 -0.005459 -0.001289 -0.003995 8.15843 0.35992 0.37004 0.002462 -0.004043 -0.010457 -0.07068 0.35992 11.79783 -0.002462 -0.004043 0.010457 2.93799 3.24764 24.04312 -0.002462 0.004043 0.010457 11.16710 3.24764 12.61533 0.002462 0.004043 -0.010457 7.79431 1.04529 6.81719 0.004080 -0.004608 -0.001074 10.45160 1.04529 5.19586 -0.004080 -0.004608 0.001074 3.30210 2.56228 17.59597 -0.004080 0.004608 0.001074 0.64482 2.56228 19.21730 0.004080 0.004608 -0.001074 2.72250 1.74516 6.81939 0.004384 -0.008725 0.000610 5.36525 1.74516 5.34849 -0.004384 -0.008725 -0.000610 8.37392 1.86241 17.59378 -0.004384 0.008725 -0.000610 5.73117 1.86241 19.06468 0.004384 0.008725 0.000610 13.06199 3.19911 4.20005 0.002156 -0.005581 0.006877 5.18393 3.19911 7.81301 -0.002156 -0.005581 -0.006877 -1.96557 0.40845 20.21312 -0.002156 0.005581 -0.006877 5.91249 0.40845 16.60016 0.002156 0.005581 0.006877 11.38386 1.34929 1.79742 -0.005719 0.009917 -0.001754 6.86205 1.34929 10.21563 0.005719 0.009917 0.001754 -0.28744 2.25828 22.61574 0.005719 -0.009917 0.001754 4.23437 2.25828 14.19753 -0.005719 -0.009917 -0.001754 10.22305 2.31287 1.25241 -0.002506 0.010128 0.014636 8.02287 2.31287 10.76064 0.002506 0.010128 -0.014636 0.87337 1.29470 23.16075 0.002506 -0.010128 -0.014636 3.07355 1.29470 13.65252 -0.002506 -0.010128 0.014636 4.66478 1.48613 1.56328 0.006688 -0.003911 0.007079 3.42297 1.48613 10.60459 -0.006688 -0.003911 -0.007079 6.43164 2.12143 22.84988 -0.006688 0.003911 -0.007079 7.67345 2.12143 13.80857 0.006688 0.003911 0.007079 6.00039 2.16254 2.08941 -0.002357 -0.017204 -0.008505 2.08736 2.16254 10.07847 0.002357 -0.017204 0.008505 5.09603 1.44502 22.32376 0.002357 0.017204 0.008505 9.00906 1.44502 14.33470 -0.002357 0.017204 -0.008505 7.88790 0.93221 1.12003 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2.65750 19.55482 0.001312 -0.004499 0.001389 1.85432 1.51964 6.41445 -0.008790 -0.008033 0.001319 6.23343 1.51964 5.75343 0.008790 -0.008033 -0.001319 9.24210 2.08792 17.99871 0.008790 0.008033 -0.001319 4.86299 2.08792 18.65974 -0.008790 0.008033 0.001319 2.74907 2.37969 3.82972 -0.002795 -0.000151 0.000704 5.33868 2.37969 8.33816 0.002795 -0.000151 -0.000704 8.34734 1.22788 20.58345 0.002795 0.000151 -0.000704 5.75774 1.22788 16.07501 -0.002795 0.000151 0.000704 7.89492 0.38010 3.68856 0.000103 -0.006616 -0.000332 0.19283 0.38010 8.47931 -0.000103 -0.006616 0.000332 3.20150 3.22746 20.72460 -0.000103 0.006616 0.000332 10.90359 3.22746 15.93385 0.000103 0.006616 -0.000332 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0829307287 eV energy without entropy= -506.0829307287 energy(sigma->0) = -506.08293073 d Force = 0.2656001E-03[ 0.194E-03, 0.338E-03] d Energy = 0.2813071E-03-0.157E-04 d Force =-0.4237530E+00[-0.424E+00,-0.423E+00] d Ewald =-0.2075911E+00-0.216E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000281 1 .order -0.000283 -0.000357 -0.000210 (g-gl).g = 0.163E-02 g.g = 0.162E-02 gl.gl = 0.167E-02 g(Force) = 0.151E-02 g(Stress)= 0.113E-03 ortho = 0.516E-04 gamma = 0.97216 trial = 0.21335 opt step = 0.51606 (harmonic = 0.51606) maximal distance =0.00114012 next E = -506.083082 (d E = -0.00043) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1198247E-03 (-0.5032775E-02) number of electron 320.0000003 magnetization augmentation part 24.4666517 magnetization free energy = -0.506083057654E+03 energy without entropy= -0.506083057654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.6195205E-04 (-0.9648201E-04) number of electron 320.0000003 magnetization augmentation part 24.4685415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3002 1.3002 free energy = -0.506083119606E+03 energy without entropy= -0.506083119606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1369697E-04 (-0.5013844E-05) number of electron 320.0000003 magnetization augmentation part 24.4700497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 1.0094 2.0250 free energy = -0.506083105909E+03 energy without entropy= -0.506083105909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1778761E-05 (-0.9820893E-06) number of electron 320.0000003 magnetization augmentation part 24.4700497 magnetization free energy = -0.506083104130E+03 energy without entropy= -0.506083104130E+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 -39.4171 2 -39.4171 3 -39.8259 4 -39.8259 5 -95.8604 6 -95.8604 7 -95.8604 8 -95.8604 9 -75.5133 10 -75.5133 11 -75.5133 12 -75.5133 13 -75.4609 14 -75.4609 15 -75.4609 16 -75.4609 17 -75.4677 18 -75.4677 19 -75.4677 20 -75.4677 21 -75.5043 22 -75.5043 23 -75.5043 24 -75.5043 25 -75.5770 26 -75.5770 27 -75.5770 28 -75.5770 29 -75.3968 30 -75.3968 31 -75.3968 32 -75.3968 33 -75.7267 34 -75.7267 35 -75.7267 36 -75.7267 37 -76.0887 38 -76.0887 39 -76.0887 40 -76.0887 41 -75.7461 42 -75.7461 43 -75.7461 44 -75.7461 45 -75.8016 46 -75.8016 47 -75.8016 48 -75.8016 49 -39.1221 50 -39.1221 51 -39.1221 52 -39.1221 53 -39.0612 54 -39.0612 55 -39.0612 56 -39.0612 57 -38.8268 58 -38.8268 59 -38.8268 60 -38.8268 61 -38.9903 62 -38.9904 63 -38.9903 64 -38.9904 65 -39.3657 66 -39.3657 67 -39.3657 68 -39.3657 69 -39.3035 70 -39.3035 71 -39.3035 72 -39.3035 73 -39.5301 74 -39.5301 75 -39.5301 76 -39.5301 77 -39.2120 78 -39.2120 79 -39.2120 80 -39.2120 81 -39.1213 82 -39.1213 83 -39.1213 84 -39.1213 85 -39.3136 86 -39.3136 87 -39.3136 88 -39.3136 89 -39.3279 90 -39.3279 91 -39.3279 92 -39.3279 93 -39.2257 94 -39.2257 95 -39.2257 96 -39.2257 E-fermi : -1.4960 XC(G=0): -8.1058 alpha+bet : -6.4651 Fermi energy: -1.4960089964 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1914 2.00000 2 -24.1905 2.00000 3 -24.1897 2.00000 4 -24.1889 2.00000 5 -20.8823 2.00000 6 -20.8794 2.00000 7 -20.7047 2.00000 8 -20.6964 2.00000 9 -20.5596 2.00000 10 -20.5576 2.00000 11 -20.4386 2.00000 12 -20.4335 2.00000 13 -20.4254 2.00000 14 -20.4192 2.00000 15 -20.3706 2.00000 16 -20.3417 2.00000 17 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0.866E+01 -.465E+02 0.409E+02 -.707E+00 0.639E+01 -.455E+01 0.499E-05 -.287E-04 0.859E-04 0.795E+01 0.402E+02 0.364E+02 -.866E+01 -.465E+02 -.409E+02 0.707E+00 0.639E+01 0.455E+01 -.499E-05 -.287E-04 -.858E-04 ----------------------------------------------------------------------------------------------- -.161E-11 -.155E-10 -.125E-09 0.153E-12 -.128E-12 0.902E-12 0.200E-14 -.444E-14 0.622E-14 -.330E-11 -.529E-11 0.159E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -2.07099 0.00000 12.32200 0.000000 -0.000000 0.000000 4.04337 3.17007 6.08332 -0.000000 -0.005454 0.000000 7.05125 0.43745 18.32764 0.000000 0.005454 -0.000000 8.31905 3.22141 2.90577 0.008783 0.010208 0.017080 9.92542 3.22141 9.10551 -0.008783 0.010208 -0.017080 2.77557 0.38612 21.50519 -0.008783 -0.010208 -0.017080 1.16920 0.38612 15.30545 0.008783 -0.010208 0.017080 2.23575 0.68140 3.29369 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2.03227 13.40785 -0.008883 -0.004027 0.004993 5.18805 2.32619 1.55364 0.002548 -0.000035 0.000062 2.89869 2.32619 10.61300 -0.002548 -0.000035 -0.000062 5.90657 1.28134 22.85732 -0.002548 0.000035 -0.000062 8.19592 1.28134 13.79796 0.002548 0.000035 0.000062 8.15778 0.35996 0.36910 0.014708 -0.003497 -0.001572 -0.07104 0.35996 11.79754 -0.014708 -0.003497 0.001572 2.93684 3.24756 24.04186 -0.014708 0.003497 0.001572 11.16566 3.24756 12.61342 0.014708 0.003497 -0.001572 7.79342 1.04548 6.81667 -0.002054 -0.021177 -0.010252 10.45105 1.04548 5.19461 0.002054 -0.021177 0.010252 3.30120 2.56205 17.59429 0.002054 0.021177 0.010252 0.64357 2.56205 19.21634 -0.002054 0.021177 -0.010252 2.72224 1.74474 6.81830 -0.021641 -0.011251 -0.010718 5.36450 1.74474 5.34833 0.021641 -0.011251 0.010718 8.37238 1.86279 17.59265 0.021641 0.011251 0.010718 5.73012 1.86279 19.06262 -0.021641 0.011251 -0.010718 13.06134 3.19885 4.19912 0.001087 0.000353 0.003941 5.18313 3.19885 7.81216 -0.001087 0.000353 -0.003941 -1.96672 0.40868 20.21183 -0.001087 -0.000353 -0.003941 5.91149 0.40868 16.59880 0.001087 -0.000353 0.003941 11.38329 1.34930 1.79687 -0.004159 0.009917 0.002198 6.86118 1.34930 10.21441 0.004159 0.009917 -0.002198 -0.28867 2.25823 22.61408 0.004159 -0.009917 -0.002198 4.23344 2.25823 14.19655 -0.004159 -0.009917 0.002198 10.22214 2.31343 1.25245 0.008506 -0.003998 0.010061 8.02233 2.31343 10.75883 -0.008506 -0.003998 -0.010061 0.87248 1.29410 23.15851 -0.008506 0.003998 -0.010061 3.07229 1.29410 13.65212 0.008506 0.003998 0.010061 4.66417 1.48552 1.56302 0.009708 -0.001436 0.007674 3.42257 1.48552 10.60362 -0.009708 -0.001436 -0.007674 6.43045 2.12201 22.84794 -0.009708 0.001436 -0.007674 7.67205 2.12201 13.80734 0.009708 0.001436 0.007674 6.00060 2.16200 2.08852 -0.013511 -0.017033 -0.013906 2.08614 2.16200 10.07812 0.013511 -0.017033 0.013906 5.09402 1.44553 22.32244 0.013511 0.017033 0.013906 9.00847 1.44553 14.33284 -0.013511 0.017033 -0.013906 7.88740 0.93174 1.11953 -0.006981 -0.006287 -0.000598 0.19934 0.93174 11.04711 0.006981 -0.006287 0.000598 3.20722 2.67579 23.29143 0.006981 0.006287 0.000598 10.89527 2.67579 13.36385 -0.006981 0.006287 -0.000598 3.25228 0.23995 24.40746 -0.016426 -0.001773 -0.003135 0.69248 0.23995 12.40318 0.016426 -0.001773 0.003135 7.84233 3.36757 0.00350 0.016426 0.001773 0.003135 10.40213 3.36757 12.00778 -0.016426 0.001773 -0.003135 7.20108 0.67756 7.51854 0.001894 0.007558 0.005159 0.88567 0.67756 4.64810 -0.001894 0.007558 -0.005159 3.89354 2.92996 16.89242 -0.001894 -0.007558 -0.005159 10.20895 2.92996 19.76285 0.001894 -0.007558 0.005159 8.21986 1.84151 7.24658 -0.002976 0.008379 0.010530 10.02461 1.84151 4.76470 0.002976 0.008379 -0.010530 2.87476 1.76601 17.16437 0.002976 -0.008379 -0.010530 1.07001 1.76601 19.64626 -0.002976 -0.008379 0.010530 3.04870 0.94995 7.30886 0.003558 -0.000097 0.003488 5.03804 0.94995 4.85778 -0.003558 -0.000097 -0.003488 8.04591 2.65758 17.10210 -0.003558 0.000097 -0.003488 6.05658 2.65758 19.55317 0.003558 0.000097 0.003488 1.85332 1.51906 6.41359 0.013412 -0.001767 0.010400 6.23342 1.51906 5.75305 -0.013412 -0.001767 -0.010400 9.24130 2.08847 17.99737 -0.013412 0.001767 -0.010400 4.86120 2.08847 18.65790 0.013412 0.001767 0.010400 2.74865 2.37941 3.82942 -0.002720 -0.000116 -0.000043 5.33810 2.37941 8.33722 0.002720 -0.000116 0.000043 8.34597 1.22812 20.58154 0.002720 0.000116 0.000043 5.75652 1.22812 16.07373 -0.002720 0.000116 -0.000043 7.89445 0.38009 3.68801 0.000387 -0.012007 0.001998 0.19229 0.38009 8.47863 -0.000387 -0.012007 -0.001998 3.20017 3.22744 20.72295 -0.000387 0.012007 -0.001998 10.90233 3.22744 15.93232 0.000387 0.012007 0.001998 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0831041305 eV energy without entropy= -506.0831041305 energy(sigma->0) = -506.08310413 d Force = 0.1481601E-03[ 0.215E-04, 0.275E-03] d Energy = 0.1734018E-03-0.252E-04 d Force =-0.6026500E+00[-0.603E+00,-0.602E+00] d Ewald =-0.2959518E+00-0.307E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2619418E-03 (-0.2606693E-02) number of electron 320.0000003 magnetization augmentation part 24.4676287 magnetization free energy = -0.506083367851E+03 energy without entropy= -0.506083367851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1642642E-04 (-0.5006763E-04) number of electron 320.0000003 magnetization augmentation part 24.4698370 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2112 1.2112 free energy = -0.506083384277E+03 energy without entropy= -0.506083384277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.6048773E-05 (-0.2356494E-05) number of electron 320.0000003 magnetization augmentation part 24.4698370 magnetization free energy = -0.506083378229E+03 energy without entropy= -0.506083378229E+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 -39.4164 2 -39.4163 3 -39.8248 4 -39.8248 5 -95.8596 6 -95.8596 7 -95.8596 8 -95.8596 9 -75.5139 10 -75.5139 11 -75.5139 12 -75.5139 13 -75.4621 14 -75.4621 15 -75.4621 16 -75.4621 17 -75.4669 18 -75.4669 19 -75.4669 20 -75.4669 21 -75.5024 22 -75.5024 23 -75.5024 24 -75.5024 25 -75.5763 26 -75.5763 27 -75.5763 28 -75.5763 29 -75.3955 30 -75.3955 31 -75.3955 32 -75.3955 33 -75.7261 34 -75.7261 35 -75.7261 36 -75.7261 37 -76.0875 38 -76.0875 39 -76.0875 40 -76.0875 41 -75.7454 42 -75.7454 43 -75.7454 44 -75.7454 45 -75.8022 46 -75.8022 47 -75.8022 48 -75.8022 49 -39.1229 50 -39.1229 51 -39.1229 52 -39.1229 53 -39.0602 54 -39.0602 55 -39.0602 56 -39.0602 57 -38.8260 58 -38.8260 59 -38.8260 60 -38.8260 61 -38.9905 62 -38.9905 63 -38.9905 64 -38.9905 65 -39.3637 66 -39.3637 67 -39.3637 68 -39.3637 69 -39.3004 70 -39.3004 71 -39.3004 72 -39.3004 73 -39.5294 74 -39.5294 75 -39.5294 76 -39.5294 77 -39.2085 78 -39.2085 79 -39.2085 80 -39.2085 81 -39.1207 82 -39.1207 83 -39.1207 84 -39.1207 85 -39.3158 86 -39.3157 87 -39.3158 88 -39.3157 89 -39.3279 90 -39.3279 91 -39.3279 92 -39.3279 93 -39.2263 94 -39.2263 95 -39.2263 96 -39.2263 E-fermi : -1.4960 XC(G=0): -8.1062 alpha+bet : -6.4659 Fermi energy: -1.4959664791 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1932 2.00000 2 -24.1923 2.00000 3 -24.1915 2.00000 4 -24.1907 2.00000 5 -20.8815 2.00000 6 -20.8786 2.00000 7 -20.7033 2.00000 8 -20.6949 2.00000 9 -20.5587 2.00000 10 -20.5567 2.00000 11 -20.4389 2.00000 12 -20.4335 2.00000 13 -20.4259 2.00000 14 -20.4192 2.00000 15 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168 6.5303 0.00000 169 6.5821 0.00000 170 6.7300 0.00000 171 6.7746 0.00000 172 6.8888 0.00000 173 6.8955 0.00000 174 6.9538 0.00000 175 7.0282 0.00000 176 7.0421 0.00000 177 7.1359 0.00000 178 7.1939 0.00000 179 7.2934 0.00000 180 7.4552 0.00000 181 7.5167 0.00000 182 7.5589 0.00000 183 7.6093 0.00000 184 7.6609 0.00000 185 7.7536 0.00000 186 7.8105 0.00000 187 7.8190 0.00000 188 7.9663 0.00000 189 8.0766 0.00000 190 8.1309 0.00000 191 8.2105 0.00000 192 8.2176 0.00000 193 8.3283 0.00000 194 8.3591 0.00000 195 8.4993 0.00000 196 8.5325 0.00000 197 8.6158 0.00000 198 8.6656 0.00000 199 8.6798 0.00000 200 8.7651 0.00000 201 8.8182 0.00000 202 8.8393 0.00000 203 8.9253 0.00000 204 8.9918 0.00000 205 9.0420 0.00000 206 9.0685 0.00000 207 9.0703 0.00000 208 9.1702 0.00000 209 9.2865 0.00000 210 9.2967 0.00000 211 9.3134 0.00000 212 9.3396 0.00000 213 9.5395 0.00000 214 9.7063 0.00000 215 9.7075 0.00000 216 9.7760 0.00000 217 9.8423 0.00000 218 9.8865 0.00000 219 9.9258 0.00000 220 10.0897 0.00000 221 10.1010 0.00000 222 10.1379 0.00000 223 10.1941 0.00000 224 10.2087 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1886 2.00000 2 -24.1878 2.00000 3 -24.1872 2.00000 4 -24.1862 2.00000 5 -20.8527 2.00000 6 -20.8520 2.00000 7 -20.7305 2.00000 8 -20.7268 2.00000 9 -20.5508 2.00000 10 -20.5464 2.00000 11 -20.5154 2.00000 12 -20.4865 2.00000 13 -20.4769 2.00000 14 -20.4330 2.00000 15 -20.3886 2.00000 16 -20.3780 2.00000 17 -20.3524 2.00000 18 -20.3375 2.00000 19 -20.3326 2.00000 20 -20.3167 2.00000 21 -20.2980 2.00000 22 -20.2697 2.00000 23 -20.2364 2.00000 24 -20.2320 2.00000 25 -20.2012 2.00000 26 -20.1512 2.00000 27 -20.1494 2.00000 28 -20.1052 2.00000 29 -19.9470 2.00000 30 -19.9409 2.00000 31 -19.9333 2.00000 32 -19.9226 2.00000 33 -19.9104 2.00000 34 -19.8967 2.00000 35 -19.8838 2.00000 36 -19.8762 2.00000 37 -19.7902 2.00000 38 -19.7627 2.00000 39 -19.7183 2.00000 40 -19.7024 2.00000 41 -10.3125 2.00000 42 -10.2661 2.00000 43 -10.2342 2.00000 44 -10.1839 2.00000 45 -8.9008 2.00000 46 -8.8851 2.00000 47 -8.7892 2.00000 48 -8.7674 2.00000 49 -8.7231 2.00000 50 -8.6775 2.00000 51 -8.6212 2.00000 52 -8.5915 2.00000 53 -8.5891 2.00000 54 -8.5655 2.00000 55 -8.5436 2.00000 56 -8.5133 2.00000 57 -8.4689 2.00000 58 -8.4404 2.00000 59 -8.4170 2.00000 60 -8.3670 2.00000 61 -8.3550 2.00000 62 -8.3335 2.00000 63 -8.2921 2.00000 64 -8.2206 2.00000 65 -8.1618 2.00000 66 -8.1191 2.00000 67 -8.0813 2.00000 68 -8.0202 2.00000 69 -7.2761 2.00000 70 -7.2611 2.00000 71 -7.1567 2.00000 72 -7.1460 2.00000 73 -7.0568 2.00000 74 -7.0265 2.00000 75 -6.9897 2.00000 76 -6.9621 2.00000 77 -6.8544 2.00000 78 -6.8210 2.00000 79 -6.7713 2.00000 80 -6.7508 2.00000 81 -6.4723 2.00000 82 -6.4710 2.00000 83 -6.2715 2.00000 84 -6.2561 2.00000 85 -5.7087 2.00000 86 -5.7033 2.00000 87 -5.4888 2.00000 88 -5.3786 2.00000 89 -5.3546 2.00000 90 -5.3484 2.00000 91 -5.2795 2.00000 92 -5.2719 2.00000 93 -5.1927 2.00000 94 -5.1112 2.00000 95 -5.0246 2.00000 96 -5.0026 2.00000 97 -4.9778 2.00000 98 -4.9297 2.00000 99 -4.9023 2.00000 100 -4.8657 2.00000 101 -4.7968 2.00000 102 -4.7607 2.00000 103 -4.7435 2.00000 104 -4.7158 2.00000 105 -4.1429 2.00000 106 -4.1212 2.00000 107 -4.0594 2.00000 108 -4.0292 2.00000 109 -4.0005 2.00000 110 -3.9536 2.00000 111 -3.9230 2.00000 112 -3.9135 2.00000 113 -3.8598 2.00000 114 -3.7624 2.00000 115 -3.7366 2.00000 116 -3.7168 2.00000 117 -3.7067 2.00000 118 -3.6783 2.00000 119 -3.6343 2.00000 120 -3.6131 2.00000 121 -3.5804 2.00000 122 -3.5514 2.00000 123 -3.5298 2.00000 124 -3.5183 2.00000 125 -3.4363 2.00000 126 -3.4351 2.00000 127 -3.2015 2.00000 128 -3.1957 2.00000 129 -2.9880 2.00000 130 -2.9638 2.00000 131 -2.7959 2.00000 132 -2.7846 2.00000 133 -2.7317 2.00000 134 -2.6935 2.00000 135 -2.6503 2.00000 136 -2.6264 2.00000 137 -2.6164 2.00000 138 -2.5626 2.00000 139 -2.5331 2.00000 140 -2.5071 2.00000 141 -2.4245 2.00000 142 -2.4065 2.00000 143 -2.3851 2.00000 144 -2.3553 2.00000 145 -2.2464 2.00000 146 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2.65757 19.55188 0.002200 0.000915 0.002726 1.85294 1.51869 6.41311 0.004427 -0.004683 0.006133 6.23316 1.51869 5.75258 -0.004427 -0.004683 -0.006133 9.24058 2.08874 17.99610 -0.004427 0.004683 -0.006133 4.86035 2.08874 18.65662 0.004427 0.004683 0.006133 2.74834 2.37921 3.82916 -0.002517 0.000805 0.000734 5.33775 2.37921 8.33653 0.002517 0.000805 -0.000734 8.34517 1.22822 20.58004 0.002517 -0.000805 -0.000734 5.75576 1.22822 16.07268 -0.002517 -0.000805 0.000734 7.89411 0.37991 3.68765 0.000158 -0.009288 0.000137 0.19199 0.37991 8.47805 -0.000158 -0.009288 -0.000137 3.19940 3.22752 20.72156 -0.000158 0.009288 -0.000137 10.90152 3.22752 15.93116 0.000158 0.009288 0.000137 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0833782287 eV energy without entropy= -506.0833782287 energy(sigma->0) = -506.08337823 d Force = 0.2602486E-03[ 0.220E-03, 0.301E-03] d Energy = 0.2740982E-03-0.138E-04 d Force =-0.2568372E+00[-0.257E+00,-0.257E+00] d Ewald = 0.9678453E-01-0.354E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000274 1 .order -0.000273 -0.000318 -0.000227 (g-gl).g = 0.972E-03 g.g = 0.109E-02 gl.gl = 0.162E-02 g(Force) = 0.106E-02 g(Stress)= 0.287E-04 ortho = 0.124E-03 gamma = 0.59840 trial = 0.27389 opt step = 0.96511 (harmonic = 0.96511) maximal distance =0.00179025 next E = -506.083664 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2502775E-03 (-0.1656252E-01) number of electron 320.0000003 magnetization augmentation part 24.4655590 magnetization free energy = -0.506083634555E+03 energy without entropy= -0.506083634555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.9308567E-04 (-0.3140579E-03) number of electron 320.0000003 magnetization augmentation part 24.4711832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2345 1.2345 free energy = -0.506083727641E+03 energy without entropy= -0.506083727641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.3846736E-04 (-0.1623217E-04) number of electron 320.0000003 magnetization augmentation part 24.4734534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 1.0264 1.8561 free energy = -0.506083689173E+03 energy without entropy= -0.506083689173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.4946276E-05 (-0.3011420E-05) number of electron 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-.868E+01 -.466E+02 -.410E+02 0.709E+00 0.639E+01 0.455E+01 -.114E-03 0.512E-03 0.488E-03 ----------------------------------------------------------------------------------------------- -.183E-10 0.350E-10 -.150E-09 0.160E-13 -.156E-12 0.639E-13 0.278E-14 0.977E-14 0.124E-13 0.360E-11 -.105E-10 0.737E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.07199 0.00000 12.31967 0.000000 0.000000 0.000000 4.04224 3.16847 6.08165 0.000000 0.000477 -0.000000 7.04848 0.43873 18.32313 -0.000000 -0.000477 0.000000 8.31785 3.22118 2.90520 0.003530 -0.023201 -0.014101 9.92309 3.22118 9.10173 -0.003530 -0.023201 0.014101 2.77287 0.38602 21.49959 -0.003530 0.023201 0.014101 1.16763 0.38602 15.30305 0.003530 0.023201 -0.014101 2.23525 0.68029 3.29272 -0.026934 0.022681 0.009202 5.84922 0.68029 8.87058 0.026934 0.022681 -0.009202 8.85546 2.92691 21.11206 0.026934 -0.022681 -0.009202 5.24150 2.92691 15.53421 -0.026934 -0.022681 0.009202 9.33797 3.16764 3.98243 0.021351 -0.002796 0.015887 8.90296 3.16764 8.02450 -0.021351 -0.002796 -0.015887 1.75275 0.43956 20.42235 -0.021351 0.002796 -0.015887 2.18775 0.43956 16.38029 0.021351 0.002796 0.015887 8.96989 3.53683 1.58949 0.012765 0.009752 -0.008957 9.27105 3.53683 10.41744 -0.012765 0.009752 0.008957 2.12083 0.07037 22.81530 -0.012765 -0.009752 0.008957 1.81967 0.07037 13.98734 0.012765 -0.009752 -0.008957 7.63088 1.89782 2.77447 -0.008737 -0.016762 0.004416 10.61005 1.89782 9.23246 0.008737 -0.016762 -0.004416 3.45983 1.70938 21.63032 0.008737 0.016762 -0.004416 0.48066 1.70938 15.17232 -0.008737 0.016762 0.004416 10.83215 1.57572 1.00782 -0.014444 0.008057 -0.001845 7.40879 1.57572 10.99911 0.014444 0.008057 0.001845 0.25857 2.03148 23.39696 0.014444 -0.008057 0.001845 3.68193 2.03148 13.40568 -0.014444 -0.008057 -0.001845 5.18699 2.32492 1.55289 -0.008151 0.004578 -0.008232 2.89749 2.32492 10.61041 0.008151 0.004578 0.008232 5.90373 1.28228 22.85189 0.008151 -0.004578 0.008232 8.19323 1.28228 13.79438 -0.008151 -0.004578 -0.008232 8.15688 0.35986 0.36720 -0.015725 -0.001573 -0.008025 -0.07241 0.35986 11.79610 0.015725 -0.001573 0.008025 2.93383 3.24734 24.03759 0.015725 0.001573 0.008025 11.16312 3.24734 12.60868 -0.015725 0.001573 -0.008025 7.79127 1.04479 6.81464 0.012247 0.000052 0.001955 10.44966 1.04479 5.19229 -0.012247 0.000052 -0.001955 3.29944 2.56241 17.59014 -0.012247 -0.000052 -0.001955 0.64105 2.56241 19.21250 0.012247 -0.000052 0.001955 2.72062 1.74329 6.81519 0.018129 0.001894 0.009891 5.36385 1.74329 5.34811 -0.018129 0.001894 -0.009891 8.37009 1.86391 17.58960 -0.018129 -0.001894 -0.009891 5.72686 1.86391 19.05667 0.018129 -0.001894 0.009891 13.05959 3.19813 4.19720 -0.001285 -0.011201 0.002094 5.18135 3.19813 7.80973 0.001285 -0.011201 -0.002094 -1.96887 0.40907 20.20758 0.001285 0.011201 -0.002094 5.90937 0.40907 16.59506 -0.001285 0.011201 0.002094 11.38152 1.34969 1.79579 0.002129 0.005998 0.009676 6.85942 1.34969 10.21115 -0.002129 0.005998 -0.009676 -0.29080 2.25751 22.60900 -0.002129 -0.005998 -0.009676 4.23130 2.25751 14.19364 0.002129 -0.005998 0.009676 10.22038 2.31415 1.25289 0.007646 -0.007656 0.005503 8.02056 2.31415 10.75405 -0.007646 -0.007656 -0.005503 0.87034 1.29305 23.15190 -0.007646 0.007656 -0.005503 3.07016 1.29305 13.65074 0.007646 0.007656 0.005503 4.66325 1.48419 1.56274 0.005523 -0.001779 0.004210 3.42122 1.48419 10.60056 -0.005523 -0.001779 -0.004210 6.42746 2.12301 22.84204 -0.005523 0.001779 -0.004210 7.66950 2.12301 13.80423 0.005523 0.001779 0.004210 6.00010 2.16001 2.08600 0.001631 -0.015245 -0.003202 2.08437 2.16001 10.07730 -0.001631 -0.015245 0.003202 5.09062 1.44719 22.31878 -0.001631 0.015245 0.003202 9.00634 1.44719 14.32749 0.001631 0.015245 -0.003202 7.88577 0.93049 1.11846 -0.000379 -0.008538 -0.005323 0.19871 0.93049 11.04484 0.000379 -0.008538 0.005323 3.20495 2.67671 23.28633 0.000379 0.008538 0.005323 10.89201 2.67671 13.35994 -0.000379 0.008538 -0.005323 3.24819 0.23933 24.40148 0.007549 0.000244 0.008720 0.69231 0.23933 12.40116 -0.007549 0.000244 -0.008720 7.84253 3.36787 0.00331 -0.007549 -0.000244 -0.008720 10.39841 3.36787 12.00363 0.007549 -0.000244 0.008720 7.19964 0.67721 7.51714 -0.002053 0.002739 0.004535 0.88483 0.67721 4.64616 0.002053 0.002739 -0.004535 3.89107 2.92999 16.88765 0.002053 -0.002739 -0.004535 10.20588 2.92999 19.75862 -0.002053 -0.002739 0.004535 8.21782 1.84138 7.24499 -0.010484 -0.010347 -0.003525 10.02312 1.84138 4.76194 0.010484 -0.010347 0.003525 2.87290 1.76582 17.15979 0.010484 0.010347 0.003525 1.06760 1.76582 19.64285 -0.010484 0.010347 -0.003525 3.04779 0.94966 7.30714 -0.001470 -0.002599 0.000418 5.03668 0.94966 4.85616 0.001470 -0.002599 -0.000418 8.04293 2.65754 17.09765 0.001470 0.002599 -0.000418 6.05403 2.65754 19.54862 -0.001470 0.002599 0.000418 1.85196 1.51776 6.41191 -0.019359 -0.012263 -0.005124 6.23251 1.51776 5.75139 0.019359 -0.012263 0.005124 9.23875 2.08944 17.99288 0.019359 0.012263 0.005124 4.85820 2.08944 18.65339 -0.019359 0.012263 -0.005124 2.74758 2.37871 3.82853 -0.002115 0.002722 0.002259 5.33689 2.37871 8.33477 0.002115 0.002722 -0.002259 8.34313 1.22849 20.57625 0.002115 -0.002722 -0.002259 5.75383 1.22849 16.07002 -0.002115 -0.002722 0.002259 7.89324 0.37947 3.68674 -0.000385 -0.002034 -0.004962 0.19123 0.37947 8.47656 0.000385 -0.002034 0.004962 3.19748 3.22773 20.71805 0.000385 0.002034 0.004962 10.89948 3.22773 15.92822 -0.000385 0.002034 -0.004962 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0836842270 eV energy without entropy= -506.0836842270 energy(sigma->0) = -506.08368423 d Force = 0.2869044E-03[ 0.198E-04, 0.554E-03] d Energy = 0.3059983E-03-0.191E-04 d Force =-0.6481523E+00[-0.648E+00,-0.648E+00] d Ewald = 0.2442716E+00-0.892E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1925177E-03 (-0.2505676E-02) number of electron 320.0000002 magnetization augmentation part 24.4701202 magnetization free energy = -0.506083881691E+03 energy without entropy= -0.506083881691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.2376812E-04 (-0.5109662E-04) number of electron 320.0000002 magnetization augmentation part 24.4720124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0568 1.0568 free energy = -0.506083905459E+03 energy without entropy= -0.506083905459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.5845905E-05 (-0.1290369E-05) number of electron 320.0000002 magnetization augmentation part 24.4720124 magnetization free energy = -0.506083899613E+03 energy without entropy= -0.506083899613E+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 -39.4146 2 -39.4146 3 -39.8206 4 -39.8206 5 -95.8586 6 -95.8586 7 -95.8586 8 -95.8586 9 -75.5145 10 -75.5145 11 -75.5145 12 -75.5145 13 -75.4659 14 -75.4659 15 -75.4659 16 -75.4659 17 -75.4645 18 -75.4645 19 -75.4645 20 -75.4645 21 -75.4985 22 -75.4985 23 -75.4985 24 -75.4985 25 -75.5735 26 -75.5735 27 -75.5735 28 -75.5735 29 -75.3915 30 -75.3915 31 -75.3915 32 -75.3915 33 -75.7217 34 -75.7217 35 -75.7217 36 -75.7217 37 -76.0815 38 -76.0815 39 -76.0815 40 -76.0815 41 -75.7421 42 -75.7421 43 -75.7421 44 -75.7421 45 -75.8027 46 -75.8027 47 -75.8027 48 -75.8027 49 -39.1228 50 -39.1227 51 -39.1228 52 -39.1227 53 -39.0588 54 -39.0588 55 -39.0588 56 -39.0588 57 -38.8224 58 -38.8224 59 -38.8224 60 -38.8224 61 -38.9887 62 -38.9887 63 -38.9887 64 -38.9887 65 -39.3587 66 -39.3587 67 -39.3587 68 -39.3587 69 -39.2918 70 -39.2918 71 -39.2918 72 -39.2918 73 -39.5251 74 -39.5251 75 -39.5251 76 -39.5251 77 -39.1991 78 -39.1991 79 -39.1991 80 -39.1991 81 -39.1196 82 -39.1196 83 -39.1196 84 -39.1196 85 -39.3162 86 -39.3161 87 -39.3162 88 -39.3161 89 -39.3294 90 -39.3294 91 -39.3294 92 -39.3294 93 -39.2280 94 -39.2280 95 -39.2280 96 -39.2280 E-fermi : -1.4944 XC(G=0): -8.1077 alpha+bet : -6.4683 Fermi energy: -1.4944212922 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1963 2.00000 2 -24.1955 2.00000 3 -24.1947 2.00000 4 -24.1938 2.00000 5 -20.8777 2.00000 6 -20.8747 2.00000 7 -20.6982 2.00000 8 -20.6894 2.00000 9 -20.5553 2.00000 10 -20.5531 2.00000 11 -20.4397 2.00000 12 -20.4333 2.00000 13 -20.4272 2.00000 14 -20.4190 2.00000 15 -20.3705 2.00000 16 -20.3368 2.00000 17 -20.3336 2.00000 18 -20.3255 2.00000 19 -20.3211 2.00000 20 -20.3069 2.00000 21 -20.2502 2.00000 22 -20.2477 2.00000 23 -20.2419 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-3.4012 2.00000 127 -3.3803 2.00000 128 -3.3771 2.00000 129 -3.0619 2.00000 130 -3.0611 2.00000 131 -2.7576 2.00000 132 -2.7534 2.00000 133 -2.6923 2.00000 134 -2.6774 2.00000 135 -2.6492 2.00000 136 -2.6375 2.00000 137 -2.5506 2.00000 138 -2.5184 2.00000 139 -2.5021 2.00000 140 -2.4962 2.00000 141 -2.4571 2.00000 142 -2.4015 2.00000 143 -2.3263 2.00000 144 -2.3055 2.00000 145 -2.1650 2.00000 146 -2.1553 2.00000 147 -2.0409 2.00000 148 -2.0234 2.00000 149 -1.9106 2.00000 150 -1.9084 2.00000 151 -1.9015 2.00000 152 -1.8959 2.00000 153 -1.8748 2.00000 154 -1.8744 2.00000 155 -1.8692 2.00000 156 -1.8681 2.00000 157 -1.8300 2.00000 158 -1.7943 2.00000 159 -1.7559 2.00000 160 -1.7294 2.00000 161 3.4704 0.00000 162 3.8634 0.00000 163 3.9413 0.00000 164 4.7547 0.00000 165 5.2108 0.00000 166 5.9469 0.00000 167 6.3615 0.00000 168 6.5295 0.00000 169 6.5842 0.00000 170 6.7299 0.00000 171 6.7792 0.00000 172 6.8936 0.00000 173 6.8998 0.00000 174 6.9597 0.00000 175 7.0356 0.00000 176 7.0510 0.00000 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0.005752 -0.000421 0.005943 0.69218 0.23917 12.40059 -0.005752 -0.000421 -0.005943 7.84269 3.36796 0.00316 -0.005752 0.000421 -0.005943 10.39773 3.36796 12.00264 0.005752 0.000421 0.005943 7.19941 0.67714 7.51682 -0.001457 0.002351 0.002061 0.88464 0.67714 4.64563 0.001457 0.002351 -0.002061 3.89051 2.92999 16.88641 0.001457 -0.002351 -0.002061 10.20527 2.92999 19.75761 -0.001457 -0.002351 0.002061 8.21737 1.84127 7.24456 -0.009179 -0.009756 -0.004732 10.02305 1.84127 4.76125 0.009179 -0.009756 0.004732 2.87254 1.76586 17.15868 0.009179 0.009756 0.004732 1.06686 1.76586 19.64199 -0.009179 0.009756 -0.004732 3.04760 0.94957 7.30671 -0.001224 -0.005191 0.001089 5.03646 0.94957 4.85574 0.001224 -0.005191 -0.001089 8.04232 2.65756 17.09653 0.001224 0.005191 -0.001089 6.05346 2.65756 19.54749 -0.001224 0.005191 0.001089 1.85147 1.51731 6.41144 -0.012745 -0.010550 -0.002522 6.23259 1.51731 5.75101 0.012745 -0.010550 0.002522 9.23845 2.08982 17.99180 0.012745 0.010550 0.002522 4.85733 2.08982 18.65222 -0.012745 0.010550 -0.002522 2.74735 2.37856 3.82833 -0.002521 -0.000645 0.000873 5.33670 2.37856 8.33413 0.002521 -0.000645 -0.000873 8.34257 1.22857 20.57491 0.002521 0.000645 -0.000873 5.75321 1.22857 16.06911 -0.002521 0.000645 0.000873 7.89310 0.37930 3.68636 -0.000082 -0.003266 -0.003516 0.19095 0.37930 8.47609 0.000082 -0.003266 0.003516 3.19682 3.22783 20.71687 0.000082 0.003266 0.003516 10.89897 3.22783 15.92714 -0.000082 0.003266 -0.003516 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0838996131 eV energy without entropy= -506.0838996131 energy(sigma->0) = -506.08389961 d Force = 0.2141827E-03[ 0.185E-03, 0.244E-03] d Energy = 0.2153862E-03-0.120E-05 d Force = 0.6983833E+00[ 0.698E+00, 0.699E+00] d Ewald = 0.9103810E+00-0.212E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000215 1 .order -0.000213 -0.000240 -0.000186 (g-gl).g = 0.148E-02 g.g = 0.132E-02 gl.gl = 0.109E-02 g(Force) = 0.128E-02 g(Stress)= 0.349E-04 ortho =-0.116E-04 gamma = 1.35933 trial = 0.18444 opt step = 0.73776 (harmonic = 0.82507) maximal distance =0.00240284 next E = -506.084221 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7511280E-04 (-0.2244238E-01) number of electron 320.0000002 magnetization augmentation part 24.4645309 magnetization free energy = -0.506083980572E+03 energy without entropy= -0.506083980572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1899040E-03 (-0.4518165E-03) number of electron 320.0000002 magnetization augmentation part 24.4704137 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0377 1.0377 free energy = -0.506084170476E+03 energy without entropy= -0.506084170476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5325812E-04 (-0.1309505E-04) number of electron 320.0000002 magnetization augmentation part 24.4710788 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 1.0484 1.7877 free energy = -0.506084117218E+03 energy without entropy= -0.506084117218E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8423063E-05 (-0.5414948E-05) number of electron 320.0000002 magnetization augmentation part 24.4710788 magnetization free energy = -0.506084108795E+03 energy without entropy= -0.506084108795E+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 -39.4153 2 -39.4153 3 -39.8156 4 -39.8156 5 -95.8618 6 -95.8618 7 -95.8618 8 -95.8618 9 -75.5116 10 -75.5116 11 -75.5116 12 -75.5116 13 -75.4671 14 -75.4671 15 -75.4671 16 -75.4671 17 -75.4665 18 -75.4665 19 -75.4665 20 -75.4665 21 -75.5019 22 -75.5019 23 -75.5019 24 -75.5019 25 -75.5728 26 -75.5728 27 -75.5728 28 -75.5728 29 -75.3898 30 -75.3898 31 -75.3898 32 -75.3898 33 -75.7207 34 -75.7207 35 -75.7207 36 -75.7207 37 -76.0761 38 -76.0761 39 -76.0761 40 -76.0761 41 -75.7371 42 -75.7371 43 -75.7371 44 -75.7371 45 -75.8016 46 -75.8016 47 -75.8016 48 -75.8016 49 -39.1177 50 -39.1177 51 -39.1177 52 -39.1177 53 -39.0633 54 -39.0633 55 -39.0633 56 -39.0633 57 -38.8207 58 -38.8207 59 -38.8207 60 -38.8207 61 -38.9859 62 -38.9860 63 -38.9859 64 -38.9860 65 -39.3592 66 -39.3592 67 -39.3592 68 -39.3592 69 -39.2927 70 -39.2927 71 -39.2927 72 -39.2927 73 -39.5176 74 -39.5176 75 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7.6652 0.00000 185 7.7605 0.00000 186 7.8162 0.00000 187 7.8237 0.00000 188 7.9682 0.00000 189 8.0868 0.00000 190 8.1359 0.00000 191 8.2114 0.00000 192 8.2198 0.00000 193 8.3279 0.00000 194 8.3627 0.00000 195 8.5038 0.00000 196 8.5398 0.00000 197 8.6168 0.00000 198 8.6680 0.00000 199 8.6791 0.00000 200 8.7699 0.00000 201 8.8246 0.00000 202 8.8413 0.00000 203 8.9345 0.00000 204 8.9970 0.00000 205 9.0532 0.00000 206 9.0754 0.00000 207 9.0780 0.00000 208 9.1772 0.00000 209 9.2890 0.00000 210 9.2994 0.00000 211 9.3248 0.00000 212 9.3501 0.00000 213 9.5487 0.00000 214 9.7096 0.00000 215 9.7125 0.00000 216 9.7840 0.00000 217 9.8487 0.00000 218 9.8920 0.00000 219 9.9289 0.00000 220 10.1026 0.00000 221 10.1045 0.00000 222 10.1450 0.00000 223 10.2004 0.00000 224 10.2195 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1886 2.00000 2 -24.1878 2.00000 3 -24.1872 2.00000 4 -24.1862 2.00000 5 -20.8446 2.00000 6 -20.8438 2.00000 7 -20.7214 2.00000 8 -20.7174 2.00000 9 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2.00000 60 -8.3615 2.00000 61 -8.3509 2.00000 62 -8.3288 2.00000 63 -8.2861 2.00000 64 -8.2153 2.00000 65 -8.1560 2.00000 66 -8.1147 2.00000 67 -8.0757 2.00000 68 -8.0143 2.00000 69 -7.2750 2.00000 70 -7.2587 2.00000 71 -7.1551 2.00000 72 -7.1443 2.00000 73 -7.0557 2.00000 74 -7.0246 2.00000 75 -6.9883 2.00000 76 -6.9594 2.00000 77 -6.8511 2.00000 78 -6.8157 2.00000 79 -6.7693 2.00000 80 -6.7482 2.00000 81 -6.4705 2.00000 82 -6.4691 2.00000 83 -6.2701 2.00000 84 -6.2544 2.00000 85 -5.7066 2.00000 86 -5.7011 2.00000 87 -5.4872 2.00000 88 -5.3780 2.00000 89 -5.3522 2.00000 90 -5.3475 2.00000 91 -5.2763 2.00000 92 -5.2684 2.00000 93 -5.1906 2.00000 94 -5.1090 2.00000 95 -5.0248 2.00000 96 -5.0008 2.00000 97 -4.9724 2.00000 98 -4.9250 2.00000 99 -4.9011 2.00000 100 -4.8645 2.00000 101 -4.7955 2.00000 102 -4.7602 2.00000 103 -4.7423 2.00000 104 -4.7146 2.00000 105 -4.1416 2.00000 106 -4.1194 2.00000 107 -4.0577 2.00000 108 -4.0277 2.00000 109 -3.9995 2.00000 110 -3.9529 2.00000 111 -3.9219 2.00000 112 -3.9126 2.00000 113 -3.8588 2.00000 114 -3.7611 2.00000 115 -3.7352 2.00000 116 -3.7154 2.00000 117 -3.7058 2.00000 118 -3.6771 2.00000 119 -3.6331 2.00000 120 -3.6127 2.00000 121 -3.5801 2.00000 122 -3.5497 2.00000 123 -3.5281 2.00000 124 -3.5166 2.00000 125 -3.4303 2.00000 126 -3.4290 2.00000 127 -3.1941 2.00000 128 -3.1882 2.00000 129 -2.9826 2.00000 130 -2.9576 2.00000 131 -2.7881 2.00000 132 -2.7765 2.00000 133 -2.7257 2.00000 134 -2.6899 2.00000 135 -2.6467 2.00000 136 -2.6227 2.00000 137 -2.6133 2.00000 138 -2.5593 2.00000 139 -2.5288 2.00000 140 -2.5036 2.00000 141 -2.4201 2.00000 142 -2.4014 2.00000 143 -2.3806 2.00000 144 -2.3502 2.00000 145 -2.2412 2.00000 146 -2.1908 2.00000 147 -2.0797 2.00000 148 -2.0005 2.00000 149 -1.9590 2.00000 150 -1.9415 2.00000 151 -1.9252 2.00000 152 -1.8925 2.00000 153 -1.8894 2.00000 154 -1.8760 2.00000 155 -1.8682 2.00000 156 -1.8425 2.00000 157 -1.7891 2.00000 158 -1.7806 2.00000 159 -1.7488 2.00000 160 -1.7287 2.00000 161 4.2624 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-.355E-14 0.430E-13 -.997E-11 -.128E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -2.07332 0.00000 12.31742 0.000000 0.000000 0.000000 4.04139 3.16687 6.07996 0.000000 0.005256 -0.000000 7.04613 0.44004 18.31863 -0.000000 -0.005256 0.000000 8.31749 3.22017 2.90408 -0.009617 0.011084 0.004659 9.92141 3.22017 9.09835 0.009617 0.011084 -0.004659 2.77003 0.38675 21.49452 0.009617 -0.011084 -0.004659 1.16611 0.38675 15.30025 -0.009617 -0.011084 0.004659 2.23396 0.67995 3.29206 0.007296 -0.004705 0.010840 5.84882 0.67995 8.86786 -0.007296 -0.004705 -0.010840 8.85356 2.92696 21.10653 -0.007296 0.004705 -0.010840 5.23870 2.92696 15.53073 0.007296 0.004705 0.010840 9.33852 3.16644 3.98175 -0.017661 0.002083 -0.023660 8.90038 3.16644 8.02067 0.017661 0.002083 0.023660 1.74900 0.44048 20.41684 0.017661 -0.002083 0.023660 2.18714 0.44048 16.37792 -0.017661 -0.002083 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0.011784 0.004154 5.75137 1.22880 16.06639 -0.004056 0.011784 -0.004154 7.89269 0.37877 3.68523 0.000814 -0.007469 0.000906 0.19010 0.37877 8.47469 -0.000814 -0.007469 -0.000906 3.19483 3.22815 20.71336 -0.000814 0.007469 -0.000906 10.89742 3.22815 15.92390 0.000814 0.007469 0.000906 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0841087946 eV energy without entropy= -506.0841087946 energy(sigma->0) = -506.08410879 d Force = 0.1768335E-03[-0.200E-03, 0.554E-03] d Energy = 0.2091815E-03-0.323E-04 d Force = 0.2093472E+01[ 0.209E+01, 0.209E+01] d Ewald = 0.2729799E+01-0.636E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.3520090E-05 (-0.1243604E-02) number of electron 320.0000002 magnetization augmentation part 24.4723150 magnetization free energy = -0.506084113698E+03 energy without entropy= -0.506084113698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.9416101E-05 (-0.2532106E-04) number of electron 320.0000002 magnetization augmentation part 24.4709903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 0.9792 free energy = -0.506084123114E+03 energy without entropy= -0.506084123114E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.3132453E-05 (-0.7168928E-06) number of electron 320.0000002 magnetization augmentation part 24.4709903 magnetization free energy = -0.506084119981E+03 energy without entropy= -0.506084119981E+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 -39.4160 2 -39.4160 3 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-0.00000 -0.00000 -0.000000 0.000000 0.000000 -2.07309 0.00000 12.31782 -0.000000 0.000000 0.000000 4.04154 3.16716 6.08026 0.000000 0.004253 -0.000000 7.04654 0.43981 18.31943 -0.000000 -0.004253 0.000000 8.31755 3.22034 2.90427 -0.007844 0.005712 0.001348 9.92171 3.22034 9.09894 0.007844 0.005712 -0.001348 2.77053 0.38662 21.49541 0.007844 -0.005712 -0.001348 1.16638 0.38662 15.30074 -0.007844 -0.005712 0.001348 2.23419 0.68001 3.29218 0.000557 -0.000588 0.010596 5.84889 0.68001 8.86834 -0.000557 -0.000588 -0.010596 8.85389 2.92695 21.10751 -0.000557 0.000588 -0.010596 5.23919 2.92695 15.53134 0.000557 0.000588 0.010596 9.33842 3.16665 3.98187 -0.009849 -0.000103 -0.016004 8.90084 3.16665 8.02134 0.009849 -0.000103 0.016004 1.74966 0.44032 20.41781 0.009849 0.000103 0.016004 2.18725 0.44032 16.37834 -0.009849 0.000103 -0.016004 8.96881 3.53678 1.58842 0.018778 0.008808 -0.002937 9.27045 3.53678 10.41479 -0.018778 0.008808 0.002937 2.11927 0.07019 22.81126 -0.018778 -0.008808 0.002937 1.81763 0.07019 13.98489 0.018778 -0.008808 -0.002937 7.63025 1.89745 2.77276 -0.004173 -0.025047 0.010877 10.60901 1.89745 9.23046 0.004173 -0.025047 -0.010877 3.45783 1.70952 21.62693 0.004173 0.025047 -0.010877 0.47907 1.70952 15.16922 -0.004173 0.025047 0.010877 10.83066 1.57638 1.00741 0.008678 -0.012694 0.006487 7.40860 1.57638 10.99581 -0.008678 -0.012694 -0.006487 0.25743 2.03059 23.39227 -0.008678 0.012694 -0.006487 3.67948 2.03059 13.40388 0.008678 0.012694 0.006487 5.18624 2.32400 1.55200 0.002276 -0.000122 -0.000855 2.89685 2.32400 10.60852 -0.002276 -0.000122 0.000855 5.90185 1.28297 22.84769 -0.002276 0.000122 0.000855 8.19123 1.28297 13.79116 0.002276 0.000122 -0.000855 8.15629 0.35973 0.36529 -0.006793 -0.000262 0.001312 -0.07320 0.35973 11.79523 0.006793 -0.000262 -0.001312 2.93180 3.24724 24.03440 0.006793 0.000262 -0.001312 11.16128 3.24724 12.60445 -0.006793 0.000262 0.001312 7.79037 1.04421 6.81299 0.004526 -0.005353 0.009528 10.44889 1.04421 5.19023 -0.004526 -0.005353 -0.009528 3.29772 2.56276 17.58670 -0.004526 0.005353 -0.009528 0.63919 2.56276 19.20946 0.004526 0.005353 0.009528 2.71994 1.74212 6.81287 -0.007018 0.002932 -0.003007 5.36315 1.74212 5.34765 0.007018 0.002932 0.003007 8.36814 1.86485 17.58682 0.007018 -0.002932 0.003007 5.72494 1.86485 19.05203 -0.007018 -0.002932 -0.003007 13.05905 3.19723 4.19558 -0.002421 0.006240 -0.002058 5.18021 3.19723 7.80764 0.002421 0.006240 0.002058 -1.97096 0.40974 20.20411 0.002421 -0.006240 0.002058 5.90787 0.40974 16.59205 -0.002421 -0.006240 -0.002058 11.38094 1.35022 1.79508 -0.003187 0.005361 -0.000391 6.85832 1.35022 10.20813 0.003187 0.005361 0.000391 -0.29286 2.25674 22.60460 0.003187 -0.005361 0.000391 4.22977 2.25674 14.19155 -0.003187 -0.005361 -0.000391 10.21988 2.31458 1.25337 -0.008288 0.007681 0.005664 8.01938 2.31458 10.74985 0.008288 0.007681 -0.005664 0.86820 1.29239 23.14632 0.008288 -0.007681 -0.005664 3.06870 1.29239 13.64984 -0.008288 -0.007681 0.005664 4.66299 1.48302 1.56261 -0.001340 -0.000921 -0.001022 3.42010 1.48302 10.59790 0.001340 -0.000921 0.001022 6.42510 2.12395 22.83707 0.001340 0.000921 0.001022 7.66799 2.12395 13.80178 -0.001340 0.000921 -0.001022 6.00018 2.15789 2.08374 -0.001796 -0.006413 -0.005082 2.08291 2.15789 10.07678 0.001796 -0.006413 0.005082 5.08791 1.44907 22.31594 0.001796 0.006413 0.005082 9.00518 1.44907 14.32291 -0.001796 0.006413 -0.005082 7.88497 0.92918 1.11735 0.002453 -0.007702 -0.006073 0.19811 0.92918 11.04317 -0.002453 -0.007702 0.006073 3.20311 2.67779 23.28233 -0.002453 0.007702 0.006073 10.88997 2.67779 13.35652 0.002453 0.007702 -0.006073 3.24500 0.23881 24.39685 0.000592 -0.002052 -0.001091 0.69191 0.23881 12.39930 -0.000592 -0.002052 0.001091 7.84308 3.36816 0.00283 -0.000592 0.002052 0.001091 10.39618 3.36816 12.00038 0.000592 0.002052 -0.001091 7.19887 0.67699 7.51610 0.000147 0.001364 -0.003825 0.88422 0.67699 4.64441 -0.000147 0.001364 0.003825 3.88921 2.92998 16.88358 -0.000147 -0.001364 0.003825 10.20387 2.92998 19.75527 0.000147 -0.001364 -0.003825 8.21636 1.84100 7.24355 -0.006396 -0.008730 -0.007813 10.02290 1.84100 4.75966 0.006396 -0.008730 0.007813 2.87173 1.76597 17.15613 0.006396 0.008730 0.007813 1.06518 1.76597 19.64002 -0.006396 0.008730 -0.007813 3.04715 0.94935 7.30573 -0.000501 -0.010871 0.002111 5.03593 0.94935 4.85478 0.000501 -0.010871 -0.002111 8.04093 2.65761 17.09395 0.000501 0.010871 -0.002111 6.05215 2.65761 19.54490 -0.000501 0.010871 0.002111 1.85033 1.51630 6.41037 0.002422 -0.006932 0.003114 6.23275 1.51630 5.75014 -0.002422 -0.006932 -0.003114 9.23775 2.09067 17.98931 -0.002422 0.006932 -0.003114 4.85533 2.09067 18.64954 0.002422 0.006932 0.003114 2.74680 2.37822 3.82786 -0.003621 -0.009205 -0.002715 5.33628 2.37822 8.33265 0.003621 -0.009205 0.002715 8.34128 1.22875 20.57182 0.003621 0.009205 0.002715 5.75180 1.22875 16.06703 -0.003621 0.009205 -0.002715 7.89278 0.37889 3.68550 0.000745 -0.006872 0.000111 0.19030 0.37889 8.47502 -0.000745 -0.006872 -0.000111 3.19530 3.22807 20.71419 -0.000745 0.006872 -0.000111 10.89778 3.22807 15.92466 0.000745 0.006872 0.000111 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0841199813 eV energy without entropy= -506.0841199813 energy(sigma->0) = -506.08411998 d Force = 0.2155777E-04[-0.391E-05, 0.470E-04] d Energy = 0.1118662E-04 0.104E-04 d Force =-0.4918408E+00[-0.492E+00,-0.492E+00] d Ewald =-0.6413537E+00 0.150E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1283045E-03 (-0.1408425E-02) number of electron 320.0000002 magnetization augmentation part 24.4698309 magnetization free energy = -0.506084251418E+03 energy without entropy= -0.506084251418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1983739E-04 (-0.3160950E-04) number of electron 320.0000002 magnetization augmentation part 24.4704957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0712 1.0712 free energy = -0.506084271256E+03 energy without entropy= -0.506084271256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.4469701E-05 (-0.9841810E-06) number of electron 320.0000002 magnetization augmentation part 24.4704957 magnetization free energy = -0.506084266786E+03 energy without entropy= -0.506084266786E+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 -39.4161 2 -39.4161 3 -39.8157 4 -39.8157 5 -95.8609 6 -95.8609 7 -95.8609 8 -95.8609 9 -75.5133 10 -75.5133 11 -75.5133 12 -75.5133 13 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-39.2286 E-fermi : -1.4911 XC(G=0): -8.1088 alpha+bet : -6.4696 Fermi energy: -1.4911436049 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1919 2.00000 2 -24.1911 2.00000 3 -24.1903 2.00000 4 -24.1894 2.00000 5 -20.8745 2.00000 6 -20.8715 2.00000 7 -20.6956 2.00000 8 -20.6864 2.00000 9 -20.5560 2.00000 10 -20.5532 2.00000 11 -20.4397 2.00000 12 -20.4329 2.00000 13 -20.4271 2.00000 14 -20.4181 2.00000 15 -20.3672 2.00000 16 -20.3380 2.00000 17 -20.3282 2.00000 18 -20.3256 2.00000 19 -20.3167 2.00000 20 -20.3017 2.00000 21 -20.2490 2.00000 22 -20.2466 2.00000 23 -20.2416 2.00000 24 -20.2397 2.00000 25 -20.1610 2.00000 26 -20.1472 2.00000 27 -20.0864 2.00000 28 -20.0810 2.00000 29 -19.9587 2.00000 30 -19.9585 2.00000 31 -19.9529 2.00000 32 -19.9527 2.00000 33 -19.8979 2.00000 34 -19.8968 2.00000 35 -19.8931 2.00000 36 -19.8929 2.00000 37 -19.8534 2.00000 38 -19.8407 2.00000 39 -19.8234 2.00000 40 -19.8127 2.00000 41 -10.1149 2.00000 42 -10.0829 2.00000 43 -10.0667 2.00000 44 -10.0327 2.00000 45 -8.9186 2.00000 46 -8.9081 2.00000 47 -8.8300 2.00000 48 -8.8151 2.00000 49 -8.7748 2.00000 50 -8.7684 2.00000 51 -8.7224 2.00000 52 -8.7191 2.00000 53 -8.5916 2.00000 54 -8.5854 2.00000 55 -8.5742 2.00000 56 -8.5642 2.00000 57 -8.5345 2.00000 58 -8.5341 2.00000 59 -8.4508 2.00000 60 -8.4231 2.00000 61 -8.3104 2.00000 62 -8.3031 2.00000 63 -8.2970 2.00000 64 -8.2733 2.00000 65 -8.1231 2.00000 66 -8.1137 2.00000 67 -8.0754 2.00000 68 -8.0617 2.00000 69 -7.3728 2.00000 70 -7.3514 2.00000 71 -7.3383 2.00000 72 -7.3291 2.00000 73 -7.1765 2.00000 74 -7.1160 2.00000 75 -7.0256 2.00000 76 -6.9562 2.00000 77 -6.8080 2.00000 78 -6.8012 2.00000 79 -6.6994 2.00000 80 -6.6934 2.00000 81 -6.2811 2.00000 82 -6.2674 2.00000 83 -6.2108 2.00000 84 -6.2079 2.00000 85 -5.7364 2.00000 86 -5.7217 2.00000 87 -5.5793 2.00000 88 -5.5613 2.00000 89 -5.3594 2.00000 90 -5.3587 2.00000 91 -5.1946 2.00000 92 -5.1497 2.00000 93 -5.0878 2.00000 94 -5.0706 2.00000 95 -5.0236 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8.6163 0.00000 198 8.6679 0.00000 199 8.6795 0.00000 200 8.7697 0.00000 201 8.8244 0.00000 202 8.8416 0.00000 203 8.9339 0.00000 204 8.9961 0.00000 205 9.0525 0.00000 206 9.0749 0.00000 207 9.0776 0.00000 208 9.1770 0.00000 209 9.2883 0.00000 210 9.2992 0.00000 211 9.3243 0.00000 212 9.3498 0.00000 213 9.5485 0.00000 214 9.7105 0.00000 215 9.7129 0.00000 216 9.7839 0.00000 217 9.8492 0.00000 218 9.8922 0.00000 219 9.9286 0.00000 220 10.1012 0.00000 221 10.1051 0.00000 222 10.1447 0.00000 223 10.2005 0.00000 224 10.2189 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1873 2.00000 2 -24.1866 2.00000 3 -24.1860 2.00000 4 -24.1850 2.00000 5 -20.8457 2.00000 6 -20.8449 2.00000 7 -20.7227 2.00000 8 -20.7187 2.00000 9 -20.5488 2.00000 10 -20.5441 2.00000 11 -20.5146 2.00000 12 -20.4843 2.00000 13 -20.4764 2.00000 14 -20.4318 2.00000 15 -20.3850 2.00000 16 -20.3745 2.00000 17 -20.3495 2.00000 18 -20.3338 2.00000 19 -20.3287 2.00000 20 -20.3116 2.00000 21 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17.58581 -0.002582 0.009017 -0.005392 0.63856 2.56295 19.20894 0.002582 0.009017 0.005392 2.71963 1.74197 6.81232 -0.004555 -0.002909 0.001427 5.36308 1.74197 5.34750 0.004555 -0.002909 -0.001427 8.36766 1.86503 17.58614 0.004555 0.002909 -0.001427 5.72422 1.86503 19.05096 -0.004555 0.002909 0.001427 13.05901 3.19720 4.19501 -0.003239 -0.003406 -0.002552 5.17996 3.19720 7.80715 0.003239 -0.003406 0.002552 -1.97171 0.40979 20.20345 0.003239 0.003406 0.002552 5.90734 0.40979 16.59130 -0.003239 0.003406 -0.002552 11.38091 1.35042 1.79474 0.000509 0.003034 0.004192 6.85806 1.35042 10.20742 -0.000509 0.003034 -0.004192 -0.29361 2.25657 22.60371 -0.000509 -0.003034 -0.004192 4.22924 2.25657 14.19104 0.000509 -0.003034 0.004192 10.21979 2.31481 1.25336 -0.003272 0.000789 0.002246 8.01918 2.31481 10.74880 0.003272 0.000789 -0.002246 0.86751 1.29218 23.14510 0.003272 -0.000789 -0.002246 3.06812 1.29218 13.64966 -0.003272 -0.000789 0.002246 4.66295 1.48281 1.56249 -0.001770 0.000737 -0.002020 3.41976 1.48281 10.59732 0.001770 0.000737 0.002020 6.42434 2.12419 22.83597 0.001770 -0.000737 0.002020 7.66754 2.12419 13.80114 -0.001770 -0.000737 -0.002020 6.00021 2.15744 2.08312 0.000404 -0.005046 -0.003630 2.08250 2.15744 10.07669 -0.000404 -0.005046 0.003630 5.08708 1.44956 22.31533 -0.000404 0.005046 0.003630 9.00480 1.44956 14.32177 0.000404 0.005046 -0.003630 7.88493 0.92884 1.11692 0.000681 -0.003638 -0.000889 0.19778 0.92884 11.04290 -0.000681 -0.003638 0.000889 3.20237 2.67815 23.28154 -0.000681 0.003638 0.000889 10.88952 2.67815 13.35556 0.000681 0.003638 -0.000889 3.24401 0.23869 24.39584 -0.002756 -0.002615 -0.003920 0.69162 0.23869 12.39892 0.002756 -0.002615 0.003920 7.84329 3.36831 0.00262 0.002756 0.002615 0.003920 10.39568 3.36831 11.99954 -0.002756 0.002615 -0.003920 7.19869 0.67698 7.51572 -0.001280 -0.000174 -0.002445 0.88403 0.67698 4.64410 0.001280 -0.000174 0.002445 3.88861 2.93002 16.88274 0.001280 0.000174 0.002445 10.20327 2.93002 19.75436 -0.001280 0.000174 -0.002445 8.21597 1.84084 7.24302 -0.003244 -0.004102 -0.005751 10.02299 1.84084 4.75914 0.003244 -0.004102 0.005751 2.87133 1.76615 17.15544 0.003244 0.004102 0.005751 1.06430 1.76615 19.63932 -0.003244 0.004102 -0.005751 3.04694 0.94917 7.30542 -0.002612 -0.005230 -0.001212 5.03577 0.94917 4.85439 0.002612 -0.005230 0.001212 8.04036 2.65782 17.09304 0.002612 0.005230 0.001212 6.05152 2.65782 19.54407 -0.002612 0.005230 -0.001212 1.84996 1.51595 6.41007 0.002440 -0.006096 0.002935 6.23275 1.51595 5.74974 -0.002440 -0.006096 -0.002935 9.23734 2.09104 17.98839 -0.002440 0.006096 -0.002935 4.85454 2.09104 18.64871 0.002440 0.006096 0.002935 2.74658 2.37805 3.82764 -0.002628 -0.004554 0.000430 5.33614 2.37805 8.33217 0.002628 -0.004554 -0.000430 8.34072 1.22894 20.57082 0.002628 0.004554 -0.000430 5.75116 1.22894 16.06629 -0.002628 0.004554 0.000430 7.89275 0.37870 3.68512 0.000356 -0.002383 -0.002953 0.18997 0.37870 8.47470 -0.000356 -0.002383 0.002953 3.19455 3.22830 20.71334 -0.000356 0.002383 0.002953 10.89733 3.22830 15.92376 0.000356 0.002383 -0.002953 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -506.0842667859 eV energy without entropy= -506.0842667859 energy(sigma->0) = -506.08426679 d Force = 0.1387829E-03[ 0.104E-03, 0.174E-03] d Energy = 0.1468046E-03-0.802E-05 d Force = 0.6813571E+00[ 0.681E+00, 0.682E+00] d Ewald = 0.6801306E+00 0.123E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000147 1 .order -0.000149 -0.000185 -0.000113 (g-gl).g = 0.585E-03 g.g = 0.664E-03 gl.gl = 0.132E-02 g(Force) = 0.632E-03 g(Stress)= 0.316E-04 ortho = 0.514E-04 gamma = 0.44386 trial = 0.26910 opt step = 0.69221 (harmonic = 0.69221) maximal distance =0.00121482 next E = -506.084358 (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: 7.2 % volume of typ 4: 0.7 % total charge # of ion s p d tot ------------------------------------------ 1 0.260 0.398 0.258 0.917 2 0.260 0.398 0.258 0.917 3 0.256 0.386 0.246 0.888 4 0.256 0.386 0.246 0.888 5 1.052 1.896 0.800 3.748 6 1.052 1.896 0.800 3.748 7 1.052 1.896 0.800 3.748 8 1.052 1.896 0.800 3.748 9 1.265 2.896 0.015 4.177 10 1.265 2.896 0.015 4.177 11 1.265 2.896 0.015 4.177 12 1.265 2.896 0.015 4.177 13 1.265 2.903 0.016 4.184 14 1.265 2.903 0.016 4.184 15 1.265 2.903 0.016 4.184 16 1.265 2.903 0.016 4.184 17 1.267 2.894 0.015 4.176 18 1.267 2.894 0.015 4.176 19 1.267 2.894 0.015 4.176 20 1.267 2.894 0.015 4.176 21 1.266 2.897 0.015 4.179 22 1.266 2.897 0.015 4.179 23 1.266 2.897 0.015 4.179 24 1.266 2.897 0.015 4.179 25 1.233 2.986 0.012 4.230 26 1.233 2.986 0.012 4.230 27 1.233 2.986 0.012 4.230 28 1.233 2.986 0.012 4.230 29 1.233 2.987 0.012 4.231 30 1.233 2.987 0.012 4.231 31 1.233 2.987 0.012 4.231 32 1.233 2.987 0.012 4.231 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 0.154 54 0.147 0.006 0.000 0.154 55 0.147 0.006 0.000 0.154 56 0.147 0.006 0.000 0.154 57 0.146 0.006 0.000 0.153 58 0.146 0.006 0.000 0.153 59 0.146 0.006 0.000 0.153 60 0.146 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 0.150 0.006 0.000 0.156 70 0.150 0.006 0.000 0.156 71 0.150 0.006 0.000 0.156 72 0.150 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 62.16 127.44 4.75 194.36 total amount of memory used by VASP MPI-rank0 331462. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 185890. kBytes fftplans : 14513. kBytes grid : 66990. kBytes one-center: 778. kBytes wavefun : 33291. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 25739.271 User time (sec): 25714.629 System time (sec): 24.643 Elapsed time (sec): 25803.788 Maximum memory used (kb): 421552. Average memory used (kb): N/A Minor page faults: 530724 Major page faults: 0 Voluntary context switches: 3832