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 2023.03.16 07:03:25 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_800_D2_0.02_e5_accurate PREC = Accurate ENCUT = 800 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) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 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= 0.0005 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0041 (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_800_D2_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 2.06 27 2.06 29 2.07 31 2.07 33 2.07 35 2.07 2 0.000 0.000 0.500- 26 2.06 28 2.06 30 2.07 32 2.07 34 2.07 36 2.07 3 0.061 0.877 0.250- 42 2.06 41 2.06 46 2.06 45 2.06 38 2.13 37 2.13 4 0.939 0.123 0.750- 44 2.06 43 2.06 48 2.06 47 2.06 40 2.13 39 2.13 5 0.423 0.893 0.123- 13 1.48 21 1.49 9 1.50 17 1.50 6 0.684 0.893 0.377- 14 1.48 22 1.49 10 1.50 18 1.50 7 0.577 0.107 0.877- 15 1.48 23 1.49 11 1.50 19 1.50 8 0.316 0.107 0.623- 16 1.48 24 1.49 12 1.50 20 1.50 9 0.179 0.189 0.136- 5 1.50 10 0.633 0.189 0.364- 6 1.50 11 0.821 0.811 0.864- 7 1.50 12 0.367 0.811 0.636- 8 1.50 13 0.549 0.882 0.168- 5 1.48 14 0.569 0.882 0.332- 6 1.48 15 0.451 0.118 0.832- 7 1.48 16 0.431 0.118 0.668- 8 1.48 17 0.422 0.981 0.068- 5 1.50 18 0.597 0.981 0.432- 6 1.50 19 0.578 0.019 0.932- 7 1.50 20 0.403 0.019 0.568- 8 1.50 21 0.537 0.525 0.118- 5 1.49 22 0.938 0.525 0.382- 6 1.49 23 0.463 0.475 0.882- 7 1.49 24 0.062 0.475 0.618- 8 1.49 25 0.869 0.441 0.046- 49 0.99 53 0.99 1 2.06 26 0.690 0.441 0.454- 50 0.99 54 0.99 2 2.06 27 0.131 0.559 0.954- 51 0.99 55 0.99 1 2.06 28 0.310 0.559 0.546- 52 0.99 56 0.99 2 2.06 29 0.207 0.656 0.069- 61 0.99 57 0.99 1 2.07 30 0.137 0.656 0.431- 62 0.99 58 0.99 2 2.07 31 0.793 0.344 0.931- 63 0.99 59 0.99 1 2.07 32 0.863 0.344 0.569- 64 0.99 60 0.99 2 2.07 33 0.754 0.112 0.021- 69 0.98 65 0.98 1 2.07 34 0.134 0.112 0.479- 70 0.98 66 0.98 2 2.07 35 0.246 0.888 0.979- 71 0.98 67 0.98 1 2.07 36 0.866 0.888 0.521- 72 0.98 68 0.98 2 2.07 37 0.733 0.295 0.281- 73 0.99 77 1.00 3 2.13 38 0.972 0.295 0.219- 74 0.99 78 1.00 3 2.13 39 0.267 0.705 0.719- 75 0.99 79 1.00 4 2.13 40 0.028 0.705 0.781- 76 0.99 80 1.00 4 2.13 41 0.135 0.491 0.282- 85 0.99 81 0.99 3 2.06 42 0.374 0.491 0.218- 86 0.99 82 0.99 3 2.06 43 0.865 0.509 0.718- 87 0.99 83 0.99 4 2.06 44 0.626 0.509 0.782- 88 0.99 84 0.99 4 2.06 45 0.913 0.884 0.179- 89 0.98 93 0.99 3 2.06 46 0.204 0.884 0.321- 90 0.98 94 0.99 3 2.06 47 0.087 0.116 0.821- 91 0.98 95 0.99 4 2.06 48 0.796 0.116 0.679- 92 0.98 96 0.99 4 2.06 49 0.966 0.379 0.080- 25 0.99 50 0.655 0.379 0.420- 26 0.99 51 0.034 0.621 0.920- 27 0.99 52 0.345 0.621 0.580- 28 0.99 53 0.708 0.649 0.056- 25 0.99 54 0.644 0.649 0.444- 26 0.99 55 0.292 0.351 0.944- 27 0.99 56 0.356 0.351 0.556- 28 0.99 57 0.275 0.419 0.066- 29 0.99 58 0.307 0.419 0.434- 30 0.99 59 0.725 0.581 0.934- 31 0.99 60 0.693 0.581 0.566- 32 0.99 61 0.325 0.602 0.091- 29 0.99 62 0.073 0.602 0.409- 30 0.99 63 0.675 0.398 0.909- 31 0.99 64 0.927 0.398 0.591- 32 0.99 65 0.660 0.271 0.052- 33 0.98 66 0.069 0.271 0.448- 34 0.98 67 0.340 0.729 0.948- 35 0.98 68 0.931 0.729 0.552- 36 0.98 69 0.688 0.070 0.996- 33 0.98 70 0.242 0.070 0.504- 34 0.98 71 0.312 0.930 0.004- 35 0.98 72 0.758 0.930 0.496- 36 0.98 73 0.731 0.199 0.310- 37 0.99 74 0.070 0.199 0.190- 38 0.99 75 0.269 0.801 0.690- 39 0.99 76 0.930 0.801 0.810- 40 0.99 77 0.671 0.517 0.298- 37 1.00 78 0.812 0.517 0.202- 38 1.00 79 0.329 0.483 0.702- 39 1.00 80 0.188 0.483 0.798- 40 1.00 81 0.288 0.269 0.302- 41 0.99 82 0.443 0.269 0.198- 42 0.99 83 0.712 0.731 0.698- 43 0.99 84 0.557 0.731 0.802- 44 0.99 85 0.074 0.426 0.264- 41 0.99 86 0.500 0.426 0.236- 42 0.99 87 0.926 0.574 0.736- 43 0.99 88 0.500 0.574 0.764- 44 0.99 89 0.006 0.656 0.157- 45 0.98 90 0.338 0.656 0.343- 46 0.98 91 0.994 0.344 0.843- 47 0.98 92 0.662 0.344 0.657- 48 0.98 93 0.788 0.103 0.154- 45 0.99 94 0.109 0.103 0.346- 46 0.99 95 0.212 0.897 0.846- 47 0.99 96 0.891 0.897 0.654- 48 0.99 LATTYP: Found a base centered monoclinic cell. ALAT = 9.9405002523 B/A-ratio = 0.7245470527 C/A-ratio = 2.4380848651 COS(beta) = -0.1595951377 Lattice vectors: A1 = ( 4.9702156800, -3.6011800800, -0.0185056900) A2 = ( 4.9702156700, 3.6011800800, -0.0185056900) A3 = ( -3.7788060700, 0.0000000000, 23.9393778700) 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 : 856.4610 direct lattice vectors reciprocal lattice vectors 9.940431350 0.000000000 -0.037011380 0.100658415 -0.138843376 0.015888827 4.970215670 3.601180080 -0.018505690 0.000000000 0.277686752 0.000000000 -3.778806070 0.000000000 23.939377870 0.000155623 0.000000000 0.041796745 length of vectors 9.940500252 6.137742601 24.235783217 0.172226753 0.277686752 0.041797035 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.061326130 0.877347750 0.250000000 0.938673870 0.122652250 0.750000000 0.422955690 0.893140320 0.123248530 0.683903990 0.893140320 0.376751470 0.577044310 0.106859680 0.876751470 0.316096010 0.106859680 0.623248530 0.178634240 0.188680570 0.135893910 0.632685190 0.188680570 0.364106090 0.821365760 0.811319430 0.864106090 0.367314810 0.811319430 0.635893910 0.548798330 0.882248460 0.167942960 0.568953210 0.882248460 0.332057040 0.451201670 0.117751540 0.832057040 0.431046790 0.117751540 0.667942960 0.422074050 0.980860540 0.068044120 0.597065410 0.980860540 0.431955880 0.577925950 0.019139460 0.931955880 0.402934590 0.019139460 0.568044120 0.537026400 0.524711580 0.118231250 0.938262020 0.524711580 0.381768750 0.462973600 0.475288420 0.881768750 0.061737980 0.475288420 0.618231250 0.868792080 0.441132630 0.046227930 0.690075280 0.441132630 0.453772070 0.131207920 0.558867370 0.953772070 0.309924720 0.558867370 0.546227930 0.206969120 0.655878970 0.069159460 0.137151910 0.655878970 0.430840540 0.793030880 0.344121030 0.930840540 0.862848090 0.344121030 0.569159460 0.753898660 0.111762920 0.020688230 0.134338420 0.111762920 0.479311770 0.246101340 0.888237080 0.979311770 0.865661580 0.888237080 0.520688230 0.732731010 0.295476570 0.280729760 0.971792420 0.295476570 0.219270240 0.267268990 0.704523430 0.719270240 0.028207580 0.704523430 0.780729760 0.134701430 0.490825770 0.281830610 0.374472800 0.490825770 0.218169390 0.865298570 0.509174230 0.718169390 0.625527200 0.509174230 0.781830610 0.912657620 0.883618540 0.178981100 0.203723840 0.883618540 0.321018900 0.087342380 0.116381460 0.821018900 0.796276160 0.116381460 0.678981100 0.966224120 0.378775710 0.079710320 0.655000170 0.378775710 0.420289680 0.033775880 0.621224290 0.920289680 0.344999830 0.621224290 0.579710320 0.707728280 0.648500080 0.055715870 0.643771640 0.648500080 0.444284130 0.292271720 0.351499920 0.944284130 0.356228360 0.351499920 0.555715870 0.274966830 0.418510900 0.066428810 0.306522280 0.418510900 0.433571190 0.725033170 0.581489100 0.933571190 0.693477720 0.581489100 0.566428810 0.324664500 0.601926070 0.090586340 0.073409430 0.601926070 0.409413660 0.675335500 0.398073930 0.909413660 0.926590570 0.398073930 0.590586340 0.659640310 0.271292640 0.052080550 0.069067040 0.271292640 0.447919450 0.340359690 0.728707360 0.947919450 0.930932960 0.728707360 0.552080550 0.687877440 0.070022150 0.995878600 0.242100410 0.070022150 0.504121400 0.312122560 0.929977850 0.004121400 0.757899590 0.929977850 0.495878600 0.731158820 0.198816210 0.310018610 0.070024960 0.198816210 0.189981390 0.268841180 0.801183790 0.689981390 0.929975040 0.801183790 0.810018610 0.670961730 0.517374470 0.298415630 0.811663800 0.517374470 0.201584370 0.329038270 0.482625530 0.701584370 0.188336200 0.482625530 0.798415630 0.287588780 0.269054530 0.301625950 0.443356690 0.269054530 0.198374050 0.712411220 0.730945470 0.698374050 0.556643310 0.730945470 0.801625950 0.073870090 0.425768330 0.264232070 0.500361580 0.425768330 0.235767930 0.926129910 0.574231670 0.735767930 0.499638420 0.574231670 0.764232070 0.005675790 0.656067230 0.156749570 0.338256980 0.656067230 0.343250430 0.994324210 0.343932770 0.843250430 0.661743020 0.343932770 0.656749570 0.787829730 0.102687010 0.154275510 0.109483260 0.102687010 0.345724490 0.212170270 0.897312990 0.845724490 0.890516740 0.897312990 0.654275510 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) 0.033552805 -0.046281125 0.005296276 0.333333333 -0.000000000 0.000000000 0.000000000 0.069421688 0.000000000 0.000000000 0.250000000 0.000000000 0.000155623 0.000000000 0.041796745 -0.000000000 0.000000000 1.000000000 Length of vectors 0.057408918 0.069421688 0.041797035 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 0.033553 -0.046281 0.005296 2.000000 0.000000 0.069422 0.000000 2.000000 0.033553 0.023141 0.005296 2.000000 -0.033553 0.115703 -0.005296 2.000000 0.000000 0.138843 0.000000 1.000000 0.033553 0.092562 0.005296 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= 64187 dimension x,y,z NGX = 96 NGY = 60 NGZ = 224 dimension x,y,z NGXF= 192 NGYF= 120 NGZF= 448 support grid NGXF= 192 NGYF= 120 NGZF= 448 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 16.06, 16.25, 15.37 a.u. NGXF,Y,Z is equivalent to a cutoff of 32.11, 32.50, 30.73 a.u. SYSTEM = M6_341_800_D2_0.02_e5_accurate POSCAR = M6_341_800_D2_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 = 800.0 eV 58.80 Ry 7.67 a.u. 22.93 14.16 55.89*2*pi/ulx,y,z ENINI = 800.0 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= -0.226E-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. = 8.92 60.21 Fermi-wavevector in a.u.,A,eV,Ry = 1.179114 2.228201 18.916298 1.390309 Thomas-Fermi vector in A = 2.315430 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 : 800.00 volume of cell : 856.46 direct lattice vectors reciprocal lattice vectors 9.940431350 0.000000000 -0.037011380 0.100658415 -0.138843376 0.015888827 4.970215670 3.601180080 -0.018505690 0.000000000 0.277686752 0.000000000 -3.778806070 0.000000000 23.939377870 0.000155623 0.000000000 0.041796745 length of vectors 9.940500252 6.137742601 24.235783217 0.172226753 0.277686752 0.041797035 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.03355281 -0.04628113 0.00529628 0.167 0.00000000 0.06942169 0.00000000 0.167 0.03355281 0.02314056 0.00529628 0.167 -0.03355281 0.11570281 -0.00529628 0.167 0.00000000 0.13884338 0.00000000 0.083 0.03355281 0.09256225 0.00529628 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 0.06132613 0.87734775 0.25000000 0.93867387 0.12265225 0.75000000 0.42295569 0.89314032 0.12324853 0.68390399 0.89314032 0.37675147 0.57704431 0.10685968 0.87675147 0.31609601 0.10685968 0.62324853 0.17863424 0.18868057 0.13589391 0.63268519 0.18868057 0.36410609 0.82136576 0.81131943 0.86410609 0.36731481 0.81131943 0.63589391 0.54879833 0.88224846 0.16794296 0.56895321 0.88224846 0.33205704 0.45120167 0.11775154 0.83205704 0.43104679 0.11775154 0.66794296 0.42207405 0.98086054 0.06804412 0.59706541 0.98086054 0.43195588 0.57792595 0.01913946 0.93195588 0.40293459 0.01913946 0.56804412 0.53702640 0.52471158 0.11823125 0.93826202 0.52471158 0.38176875 0.46297360 0.47528842 0.88176875 0.06173798 0.47528842 0.61823125 0.86879208 0.44113263 0.04622793 0.69007528 0.44113263 0.45377207 0.13120792 0.55886737 0.95377207 0.30992472 0.55886737 0.54622793 0.20696912 0.65587897 0.06915946 0.13715191 0.65587897 0.43084054 0.79303088 0.34412103 0.93084054 0.86284809 0.34412103 0.56915946 0.75389866 0.11176292 0.02068823 0.13433842 0.11176292 0.47931177 0.24610134 0.88823708 0.97931177 0.86566158 0.88823708 0.52068823 0.73273101 0.29547657 0.28072976 0.97179242 0.29547657 0.21927024 0.26726899 0.70452343 0.71927024 0.02820758 0.70452343 0.78072976 0.13470143 0.49082577 0.28183061 0.37447280 0.49082577 0.21816939 0.86529857 0.50917423 0.71816939 0.62552720 0.50917423 0.78183061 0.91265762 0.88361854 0.17898110 0.20372384 0.88361854 0.32101890 0.08734238 0.11638146 0.82101890 0.79627616 0.11638146 0.67898110 0.96622412 0.37877571 0.07971032 0.65500017 0.37877571 0.42028968 0.03377588 0.62122429 0.92028968 0.34499983 0.62122429 0.57971032 0.70772828 0.64850008 0.05571587 0.64377164 0.64850008 0.44428413 0.29227172 0.35149992 0.94428413 0.35622836 0.35149992 0.55571587 0.27496683 0.41851090 0.06642881 0.30652228 0.41851090 0.43357119 0.72503317 0.58148910 0.93357119 0.69347772 0.58148910 0.56642881 0.32466450 0.60192607 0.09058634 0.07340943 0.60192607 0.40941366 0.67533550 0.39807393 0.90941366 0.92659057 0.39807393 0.59058634 0.65964031 0.27129264 0.05208055 0.06906704 0.27129264 0.44791945 0.34035969 0.72870736 0.94791945 0.93093296 0.72870736 0.55208055 0.68787744 0.07002215 0.99587860 0.24210041 0.07002215 0.50412140 0.31212256 0.92997785 0.00412140 0.75789959 0.92997785 0.49587860 0.73115882 0.19881621 0.31001861 0.07002496 0.19881621 0.18998139 0.26884118 0.80118379 0.68998139 0.92997504 0.80118379 0.81001861 0.67096173 0.51737447 0.29841563 0.81166380 0.51737447 0.20158437 0.32903827 0.48262553 0.70158437 0.18833620 0.48262553 0.79841563 0.28758878 0.26905453 0.30162595 0.44335669 0.26905453 0.19837405 0.71241122 0.73094547 0.69837405 0.55664331 0.73094547 0.80162595 0.07387009 0.42576833 0.26423207 0.50036158 0.42576833 0.23576793 0.92612991 0.57423167 0.73576793 0.49963842 0.57423167 0.76423207 0.00567579 0.65606723 0.15674957 0.33825698 0.65606723 0.34325043 0.99432421 0.34393277 0.84325043 0.66174302 0.34393277 0.65674957 0.78782973 0.10268701 0.15427551 0.10948326 0.10268701 0.34572449 0.21217027 0.89731299 0.84572449 0.89051674 0.89731299 0.65427551 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -1.88940303 0.00000000 11.96968894 4.02551420 3.15948724 5.96633878 7.10632675 0.44169284 17.91752202 8.17772972 3.21635913 2.91831078 9.81372993 3.21635913 8.97735540 2.95411123 0.38482095 20.96555002 1.31811102 0.38482095 14.90650540 2.19996779 0.67947271 3.24311250 5.85106052 0.67947271 8.68956506 8.93187316 2.92170737 20.64074830 5.28078043 2.92170737 15.19429574 9.20563337 3.17713558 3.98381158 8.78582629 3.17713558 7.91185459 1.92620758 0.42404450 19.90004922 2.34601466 0.42404450 15.97200621 8.81356101 3.53225544 1.59516086 9.17789864 3.53225544 10.30050532 2.31827994 0.06892464 22.28869994 1.95394231 0.06892464 13.58335548 7.49943081 1.88958089 2.80079633 10.49202885 1.88958089 9.09486984 3.63241014 1.71159919 21.08306447 0.63981210 1.71159919 14.78899096 10.65400596 1.58859804 1.06634923 7.33745360 1.58859804 10.82931695 0.47783499 2.01258204 22.81751157 3.79438735 2.01258204 13.05454385 5.05588208 2.36193828 1.63583674 2.99514623 2.36193828 10.29684081 6.07595887 1.23924180 22.24802406 8.13669472 1.23924180 13.58701999 7.97138688 0.40247840 0.46529228 0.07964143 0.40247840 11.46738528 3.16045407 3.19870168 23.41856852 11.05219952 3.19870168 12.41647552 7.69142126 1.06406434 6.68790842 10.30003840 1.06406434 5.20775775 3.44041969 2.53711574 17.19595238 0.83180255 2.53711574 18.67610305 2.71351703 1.76755199 6.73278091 5.33751128 1.76755199 5.19989664 8.41832392 1.83362809 17.15107989 5.79432967 1.83362809 18.68396416 12.78765026 3.18206948 4.23456550 5.20380939 3.18206948 7.66110068 -1.65580931 0.41911060 19.64929530 5.92803156 0.41911060 16.22276012 11.18607166 1.36403954 1.86544468 6.80538800 1.36403954 10.03022150 -0.05423071 2.23714054 22.01841612 4.32645295 2.23714054 13.85363930 10.04777017 2.33536557 1.29560832 7.94368948 2.33536557 10.60005785 1.08407078 1.26581451 22.58825248 3.18815147 1.26581451 13.28380295 4.56235674 1.50713312 1.57234265 3.48867167 1.50713312 10.36033491 6.56948421 2.09404696 22.31151815 7.64316928 2.09404696 13.52352589 5.87669935 2.16764417 2.14542528 2.17432896 2.16764417 9.78725227 5.25514160 1.43353591 21.73843552 8.95751199 1.43353591 14.09660853 7.70868985 0.97697365 1.21734131 0.34233836 0.97697365 10.71533624 3.42315110 2.62420643 22.66651949 10.78950259 2.62420643 13.16852456 3.42259156 0.25216237 23.81395902 0.84963069 0.25216237 12.05809641 7.70924939 3.34901771 0.06990178 10.28221026 3.34901771 11.82576439 7.08469329 0.71597298 7.39091222 0.96633492 0.71597298 4.54176533 4.04714766 2.88520710 16.49294858 10.16550603 2.88520710 19.34209547 8.11345692 1.86315864 7.10947694 9.87800274 1.86315864 4.78618924 3.01838403 1.73802144 16.77438386 1.25383821 1.73802144 19.09767156 3.05622959 0.96891381 7.20511450 4.99479872 0.96891381 4.72756306 8.07561136 2.63226627 16.67874630 6.13704223 2.63226627 19.15629774 1.85197923 1.53326843 6.31493820 6.19904908 1.53326843 5.61773936 9.27986172 2.06791165 17.56892260 4.93279187 2.06791165 18.26612144 2.72488920 2.36261624 3.74013614 5.32613911 2.36261624 8.19254141 8.40695175 1.23856384 20.14372466 5.80570184 1.23856384 15.69131939 7.75876670 0.36979441 3.66220077 0.29226161 0.36979441 8.27047678 3.37307425 3.23138567 20.22166003 10.83957934 3.23138567 15.61338402 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44021 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 43997 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 43973 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 43998 k-point 5 : -0.3333 0.2500 0.0000 plane waves: 44032 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 44016 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 44033 maximum and minimum number of plane-waves per node : 44033 43973 maximum number of plane-waves: 44033 maximum index in each direction: IXMAX= 23 IYMAX= 14 IZMAX= 55 IXMIN= -23 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 96 NGY is ok and might be reduce to 60 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 352914. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 195996. kBytes fftplans : 16055. kBytes grid : 75012. kBytes one-center: 778. kBytes wavefun : 35073. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 29 NGZ =111 (NGX =192 NGY =120 NGZ =448) gives a total of 144855 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 2063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.187 Maximum number of real-space cells 4x 6x 1 Maximum number of reciprocal cells 3x 2x 6 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2400939E+04 (-0.2067029E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7144.16922013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.14125163 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01782375 eigenvalues EBANDS = -669.21540072 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2400.93900306 eV energy without entropy = 2400.95682681 energy(sigma->0) = 2400.94791494 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2766603E+04 (-0.2676687E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7144.16922013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.14125163 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3435.83575889 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.66353136 eV energy without entropy = -365.66353136 energy(sigma->0) = -365.66353136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1917348E+03 (-0.1906639E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7144.16922013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.14125163 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3627.57053618 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -557.39830865 eV energy without entropy = -557.39830865 energy(sigma->0) = -557.39830865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2523450E+01 (-0.2514543E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7144.16922013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.14125163 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3630.09398650 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.92175897 eV energy without entropy = -559.92175897 energy(sigma->0) = -559.92175897 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4137530E-01 (-0.4134945E-01) number of electron 319.9999993 magnetization augmentation part 29.7333966 magnetization Broyden mixing: rms(total) = 0.91417E+01 rms(broyden)= 0.91417E+01 rms(prec ) = 0.92809E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7144.16922013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.14125163 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3630.13536180 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.96313427 eV energy without entropy = -559.96313427 energy(sigma->0) = -559.96313427 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5381089E+02 (-0.1874112E+02) number of electron 319.9999993 magnetization augmentation part 24.7286287 magnetization Broyden mixing: rms(total) = 0.40148E+01 rms(broyden)= 0.40148E+01 rms(prec ) = 0.40308E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 1.4330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7780.22233053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1139.45237472 PAW double counting = 22390.36938170 -22255.16059002 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2970.95197647 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.15224458 eV energy without entropy = -506.15224458 energy(sigma->0) = -506.15224458 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1287573E+00 (-0.1147972E+01) number of electron 319.9999993 magnetization augmentation part 24.3514721 magnetization Broyden mixing: rms(total) = 0.18888E+01 rms(broyden)= 0.18888E+01 rms(prec ) = 0.18971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6137 0.9885 2.2390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7893.08718243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.68174198 PAW double counting = 30019.38741784 -29883.17088541 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2867.19547532 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.02348732 eV energy without entropy = -506.02348732 energy(sigma->0) = -506.02348732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2014713E+00 (-0.8140307E-01) number of electron 319.9999993 magnetization augmentation part 24.5715363 magnetization Broyden mixing: rms(total) = 0.28455E+00 rms(broyden)= 0.28455E+00 rms(prec ) = 0.28801E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5092 2.3531 1.0873 1.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7929.50565039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1150.89173036 PAW double counting = 34843.51918734 -34706.52647652 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2834.56170282 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.82201601 eV energy without entropy = -505.82201601 energy(sigma->0) = -505.82201601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1402725E-01 (-0.6815176E-02) number of electron 319.9999993 magnetization augmentation part 24.5064634 magnetization Broyden mixing: rms(total) = 0.98741E-01 rms(broyden)= 0.98741E-01 rms(prec ) = 0.10072E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5648 2.5251 1.0025 1.0025 1.7292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7946.19373096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.15775815 PAW double counting = 35053.71020467 -34917.08713936 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2818.78403177 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.83604326 eV energy without entropy = -505.83604326 energy(sigma->0) = -505.83604326 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1209914E-01 (-0.1327899E-02) number of electron 319.9999993 magnetization augmentation part 24.5006998 magnetization Broyden mixing: rms(total) = 0.28235E-01 rms(broyden)= 0.28235E-01 rms(prec ) = 0.29159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5783 2.5167 2.3328 1.0613 1.0613 0.9191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7952.10805098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.64014786 PAW double counting = 35050.40452656 -34913.88188102 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2813.26378084 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.84814240 eV energy without entropy = -505.84814240 energy(sigma->0) = -505.84814240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.2298399E-02 (-0.3031253E-03) number of electron 319.9999993 magnetization augmentation part 24.5082556 magnetization Broyden mixing: rms(total) = 0.83611E-02 rms(broyden)= 0.83609E-02 rms(prec ) = 0.88623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 2.6335 2.3195 1.0229 1.0229 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7952.06718871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.64558413 PAW double counting = 34916.69274998 -34780.18295737 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2813.29952485 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.85044080 eV energy without entropy = -505.85044080 energy(sigma->0) = -505.85044080 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.3235589E-03 (-0.5065240E-04) number of electron 319.9999993 magnetization augmentation part 24.5073833 magnetization Broyden mixing: rms(total) = 0.49381E-02 rms(broyden)= 0.49380E-02 rms(prec ) = 0.52679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 2.7712 2.4349 0.9639 1.1580 1.1580 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7952.56141540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.68339616 PAW double counting = 34914.09939096 -34777.59053759 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2812.84249451 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.85076436 eV energy without entropy = -505.85076436 energy(sigma->0) = -505.85076436 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.1096210E-03 (-0.1126706E-04) number of electron 319.9999993 magnetization augmentation part 24.5080794 magnetization Broyden mixing: rms(total) = 0.30945E-02 rms(broyden)= 0.30945E-02 rms(prec ) = 0.32548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6135 3.0487 2.4938 2.2435 0.9470 1.0489 1.0489 1.0386 1.0386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7952.70848568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.69471420 PAW double counting = 34905.53841023 -34769.02548746 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2812.71092128 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.85087398 eV energy without entropy = -505.85087398 energy(sigma->0) = -505.85087398 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1669710E-04 (-0.4259806E-05) number of electron 319.9999993 magnetization augmentation part 24.5073881 magnetization Broyden mixing: rms(total) = 0.65669E-03 rms(broyden)= 0.65667E-03 rms(prec ) = 0.80370E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5881 3.0914 2.5227 2.2844 0.9732 1.0244 1.0635 1.0635 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7952.94038074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.71091853 PAW double counting = 34912.77532093 -34776.25867446 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2812.49897095 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.85089068 eV energy without entropy = -505.85089068 energy(sigma->0) = -505.85089068 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.1593689E-06 (-0.2327648E-05) number of electron 319.9999993 magnetization augmentation part 24.5073881 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 461.03806529 Ewald energy TEWEN = -10584.53421383 -Hartree energ DENC = -7952.94924143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.71150919 PAW double counting = 34913.65445692 -34777.13776481 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2812.49074672 atomic energy EATOM = 19093.85704455 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.85089084 eV energy without entropy = -505.85089084 energy(sigma->0) = -505.85089084 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 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0.017515 8.07561 2.63227 16.67875 0.030372 0.007344 0.017515 6.13704 2.63227 19.15630 -0.030372 0.007344 -0.017515 1.85198 1.53327 6.31494 0.003577 -0.004999 -0.005334 6.19905 1.53327 5.61774 -0.003577 -0.004999 0.005334 9.27986 2.06791 17.56892 -0.003577 0.004999 0.005334 4.93279 2.06791 18.26612 0.003577 0.004999 -0.005334 2.72489 2.36262 3.74014 0.004813 0.009690 -0.001871 5.32614 2.36262 8.19254 -0.004813 0.009690 0.001871 8.40695 1.23856 20.14372 -0.004813 -0.009690 0.001871 5.80570 1.23856 15.69132 0.004813 -0.009690 -0.001871 7.75877 0.36979 3.66220 0.009833 -0.012857 0.028051 0.29226 0.36979 8.27048 -0.009833 -0.012857 -0.028051 3.37307 3.23139 20.22166 -0.009833 0.012857 -0.028051 10.83958 3.23139 15.61338 0.009833 0.012857 0.028051 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6535633315 eV energy without entropy= -511.6535633315 energy(sigma->0) = -511.65356333 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1574153E-03 (-0.4598364E-01) number of electron 319.9999993 magnetization augmentation part 24.5060165 magnetization free energy = -0.505851048094E+03 energy without entropy= -0.505851048094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.7057766E-03 (-0.1051924E-02) number of electron 319.9999993 magnetization augmentation part 24.5080080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2410 1.2410 free energy = -0.505851753871E+03 energy without entropy= -0.505851753871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1433531E-03 (-0.4088870E-04) number of electron 319.9999993 magnetization augmentation part 24.5091150 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3343 1.0505 1.6181 free energy = -0.505851610518E+03 energy without entropy= -0.505851610518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2871358E-04 (-0.1001378E-04) number of electron 319.9999993 magnetization augmentation part 24.5087085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4833 1.0826 1.0826 2.2849 free energy = -0.505851581804E+03 energy without entropy= -0.505851581804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.6511287E-05 (-0.1943312E-05) number of electron 319.9999993 magnetization augmentation part 24.5087085 magnetization free energy = -0.505851575293E+03 energy without entropy= -0.505851575293E+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 -38.9843 2 -38.9843 3 -39.3175 4 -39.3175 5 -95.7154 6 -95.7154 7 -95.7154 8 -95.7154 9 -75.3920 10 -75.3920 11 -75.3920 12 -75.3920 13 -75.2948 14 -75.2948 15 -75.2948 16 -75.2948 17 -75.3288 18 -75.3288 19 -75.3288 20 -75.3288 21 -75.3713 22 -75.3713 23 -75.3713 24 -75.3713 25 -75.2726 26 -75.2726 27 -75.2726 28 -75.2726 29 -75.1246 30 -75.1246 31 -75.1246 32 -75.1246 33 -75.3574 34 -75.3574 35 -75.3574 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0.390E-03 0.211E-02 0.744E+01 -.415E+02 0.372E+02 -.847E+01 0.482E+02 -.414E+02 0.102E+01 -.676E+01 0.417E+01 0.464E-04 0.390E-03 -.211E-02 0.486E+01 -.397E+02 0.366E+02 -.536E+01 0.461E+02 -.412E+02 0.491E+00 -.644E+01 0.458E+01 0.723E-04 0.530E-03 -.212E-02 -.486E+01 -.397E+02 -.366E+02 0.536E+01 0.461E+02 0.412E+02 -.491E+00 -.644E+01 -.458E+01 -.723E-04 0.530E-03 0.212E-02 -.486E+01 0.397E+02 -.366E+02 0.536E+01 -.461E+02 0.412E+02 -.491E+00 0.644E+01 -.458E+01 -.723E-04 -.530E-03 0.212E-02 0.486E+01 0.397E+02 0.366E+02 -.536E+01 -.461E+02 -.412E+02 0.491E+00 0.644E+01 0.458E+01 0.723E-04 -.530E-03 -.212E-02 ----------------------------------------------------------------------------------------------- 0.377E-10 0.409E-11 -.109E-10 -.125E-12 0.924E-13 0.142E-12 0.142E-13 0.444E-14 0.711E-14 -.485E-11 -.414E-11 0.665E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 -1.89080 -0.00000 11.97029 0.000000 0.000000 -0.000000 4.02438 3.16141 5.96599 -0.000000 0.026180 0.000000 7.10335 0.43944 17.91712 0.000000 -0.026180 -0.000000 8.17680 3.21572 2.91556 0.064593 -0.000481 0.109261 9.81151 3.21572 8.97810 -0.064593 -0.000481 -0.109261 2.95093 0.38513 20.96755 -0.064593 0.000481 -0.109261 1.31621 0.38513 14.90500 0.064593 0.000481 0.109261 2.20038 0.67809 3.24204 -0.016831 0.017857 -0.013402 5.84837 0.67809 8.68993 0.016831 0.017857 0.013402 8.92735 2.92276 20.64106 0.016831 -0.017857 0.013402 5.27935 2.92276 15.19317 -0.016831 -0.017857 -0.013402 9.20510 3.17660 3.98361 -0.027451 -0.008441 -0.048333 8.78321 3.17660 7.91004 0.027451 -0.008441 0.048333 1.92263 0.42425 19.89949 0.027451 0.008441 0.048333 2.34452 0.42425 15.97306 -0.027451 0.008441 -0.048333 8.81275 3.53352 1.59450 0.021524 0.015170 -0.042984 9.17555 3.53352 10.29916 -0.021524 0.015170 0.042984 2.31497 0.06734 22.28861 -0.021524 -0.015170 0.042984 1.95217 0.06734 13.58394 0.021524 -0.015170 -0.042984 7.49757 1.89035 2.80072 -0.014207 -0.015698 -0.012970 10.49074 1.89035 9.09294 0.014207 -0.015698 0.012970 3.63016 1.71050 21.08238 0.014207 0.015698 0.012970 0.63699 1.71050 14.79017 -0.014207 0.015698 -0.012970 10.65359 1.58880 1.06481 0.002534 0.008068 -0.009675 7.33472 1.58880 10.82885 -0.002534 0.008068 0.009675 0.47414 2.01206 22.81830 -0.002534 -0.008068 0.009675 3.79301 2.01206 13.05425 0.002534 -0.008068 -0.009675 5.05431 2.36184 1.63628 -0.046924 -0.001192 -0.005308 2.99445 2.36184 10.29569 0.046924 -0.001192 0.005308 6.07342 1.23901 22.24682 0.046924 0.001192 0.005308 8.13328 1.23901 13.58741 -0.046924 0.001192 -0.005308 7.97007 0.40155 0.46509 0.015052 -0.023826 0.005438 0.07868 0.40155 11.46688 -0.015052 -0.023826 -0.005438 3.15766 3.19930 23.41801 -0.015052 0.023826 -0.005438 11.04904 3.19930 12.41623 0.015052 0.023826 0.005438 7.69037 1.06328 6.68696 -0.016806 -0.002442 0.057341 10.29794 1.06328 5.20670 0.016806 -0.002442 -0.057341 3.43736 2.53757 17.19615 0.016806 0.002442 -0.057341 0.82979 2.53757 18.67640 -0.016806 0.002442 0.057341 2.71257 1.76832 6.73172 0.002261 -0.008582 -0.004864 5.33619 1.76832 5.20025 -0.002261 -0.008582 0.004864 8.41516 1.83253 17.15138 -0.002261 0.008582 0.004864 5.79154 1.83253 18.68285 0.002261 0.008582 -0.004864 12.78720 3.18139 4.23270 0.026958 -0.014703 0.032544 5.20111 3.18139 7.66096 -0.026958 -0.014703 -0.032544 -1.65948 0.41946 19.65041 -0.026958 0.014703 -0.032544 5.92662 0.41946 16.22214 0.026958 0.014703 0.032544 11.18531 1.36243 1.86390 0.000135 -0.017293 -0.002766 6.80300 1.36243 10.02976 -0.000135 -0.017293 0.002766 -0.05758 2.23842 22.01921 -0.000135 0.017293 0.002766 4.32473 2.23842 13.85334 0.000135 0.017293 -0.002766 10.04573 2.33505 1.29293 0.001042 -0.015177 -0.020866 7.94258 2.33505 10.60073 -0.001042 -0.015177 0.020866 1.08200 1.26580 22.59018 -0.001042 0.015177 0.020866 3.18515 1.26580 13.28237 0.001042 0.015177 -0.020866 4.56054 1.50650 1.57088 -0.000881 0.015059 -0.007642 3.48822 1.50650 10.36110 0.000881 0.015059 0.007642 6.56719 2.09435 22.31223 0.000881 -0.015059 0.007642 7.63951 2.09435 13.52201 -0.000881 -0.015059 -0.007642 5.87562 2.16900 2.14477 0.001114 0.016800 0.012804 2.17313 2.16900 9.78720 -0.001114 0.016800 -0.012804 5.25210 1.43185 21.73833 -0.001114 -0.016800 -0.012804 8.95460 1.43185 14.09590 0.001114 -0.016800 0.012804 7.70795 0.97756 1.21546 -0.006833 0.023530 0.000580 0.34080 0.97756 10.71651 0.006833 0.023530 -0.000580 3.41978 2.62329 22.66764 0.006833 -0.023530 -0.000580 10.78692 2.62329 13.16660 -0.006833 -0.023530 0.000580 3.41973 0.25305 23.81365 -0.005243 0.014072 -0.018650 0.84742 0.25305 12.05890 0.005243 0.014072 0.018650 7.70800 3.34780 0.06945 0.005243 -0.014072 0.018650 10.28031 3.34780 11.82420 -0.005243 -0.014072 -0.018650 7.08232 0.71433 7.39069 0.029331 -0.002115 -0.033773 0.96643 0.71433 4.54129 -0.029331 -0.002115 0.033773 4.04541 2.88653 16.49242 -0.029331 0.002115 0.033773 10.16129 2.88653 19.34182 0.029331 0.002115 -0.033773 8.11344 1.86354 7.10835 0.010437 -0.021636 -0.012771 9.87486 1.86354 4.78531 -0.010437 -0.021636 0.012771 3.01428 1.73731 16.77476 -0.010437 0.021636 0.012771 1.25286 1.73731 19.09779 0.010437 0.021636 -0.012771 3.05355 0.96847 7.20408 -0.019578 0.009155 -0.018703 4.99520 0.96847 4.72789 0.019578 0.009155 0.018703 8.07418 2.63238 16.67902 0.019578 -0.009155 0.018703 6.13252 2.63238 19.15521 -0.019578 -0.009155 -0.018703 1.85116 1.53289 6.31462 -0.004828 0.005145 -0.014403 6.19759 1.53289 5.61735 0.004828 0.005145 0.014403 9.27657 2.06797 17.56848 0.004828 -0.005145 0.014403 4.93014 2.06797 18.26575 -0.004828 -0.005145 -0.014403 2.72439 2.36287 3.73980 0.002698 -0.015694 -0.017983 5.32436 2.36287 8.19217 -0.002698 -0.015694 0.017983 8.40334 1.23798 20.14331 -0.002698 0.015694 0.017983 5.80336 1.23798 15.69093 0.002698 0.015694 -0.017983 7.75807 0.36914 3.66265 0.006106 0.019839 -0.002183 0.29068 0.36914 8.26933 -0.006106 0.019839 0.002183 3.36965 3.23171 20.22046 -0.006106 -0.019839 0.002183 10.83705 3.23171 15.61378 0.006106 -0.019839 -0.002183 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6556114425 eV energy without entropy= -511.6556114425 energy(sigma->0) = -511.65561144 d Force = 0.1940964E-02[-0.249E-03, 0.413E-02] d Energy = 0.2048111E-02-0.107E-03 d Force =-0.2459390E+00[-0.251E+00,-0.240E+00] d Ewald =-0.2071768E-02-0.244E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.002048 1 .order -0.002048 -0.004233 0.000137 (g-gl).g = 0.423E-02 g.g = 0.423E-02 gl.gl = 0.000E+00 g(Force) = 0.413E-02 g(Stress)= 0.102E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.96874 (harmonic = 0.96874) maximal distance =0.00214031 next E = -511.655614 (d E = -0.00205) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3689415E-04 (-0.4443794E-04) number of electron 319.9999993 magnetization augmentation part 24.5086952 magnetization free energy = -0.505851618698E+03 energy without entropy= -0.505851618698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.8662755E-07 (-0.1023345E-05) number of electron 319.9999993 magnetization augmentation part 24.5086952 magnetization free energy = -0.505851618612E+03 energy without entropy= -0.505851618612E+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 -38.9852 2 -38.9852 3 -39.3167 4 -39.3167 5 -95.7154 6 -95.7154 7 -95.7154 8 -95.7154 9 -75.3924 10 -75.3924 11 -75.3924 12 -75.3924 13 -75.2954 14 -75.2954 15 -75.2954 16 -75.2954 17 -75.3279 18 -75.3279 19 -75.3279 20 -75.3279 21 -75.3712 22 -75.3712 23 -75.3712 24 -75.3712 25 -75.2734 26 -75.2734 27 -75.2734 28 -75.2734 29 -75.1253 30 -75.1253 31 -75.1253 32 -75.1253 33 -75.3578 34 -75.3578 35 -75.3578 36 -75.3578 37 -75.7118 38 -75.7118 39 -75.7118 40 -75.7118 41 -75.3555 42 -75.3555 43 -75.3555 44 -75.3555 45 -75.4697 46 -75.4697 47 -75.4697 48 -75.4697 49 -38.8632 50 -38.8632 51 -38.8632 52 -38.8632 53 -38.7893 54 -38.7893 55 -38.7893 56 -38.7893 57 -38.6061 58 -38.6061 59 -38.6061 60 -38.6061 61 -38.7589 62 -38.7589 63 -38.7589 64 -38.7589 65 -39.0097 66 -39.0097 67 -39.0097 68 -39.0097 69 -38.9636 70 -38.9635 71 -38.9636 72 -38.9635 73 -39.0901 74 -39.0901 75 -39.0901 76 -39.0901 77 -38.9131 78 -38.9131 79 -38.9131 80 -38.9131 81 -38.7682 82 -38.7682 83 -38.7682 84 -38.7682 85 -38.9078 86 -38.9078 87 -38.9078 88 -38.9078 89 -39.0547 90 -39.0547 91 -39.0547 92 -39.0547 93 -38.9494 94 -38.9494 95 -38.9494 96 -38.9494 E-fermi : -1.2672 XC(G=0): -8.3460 alpha+bet : -6.8003 Fermi energy: -1.2672387287 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0999 2.00000 2 -24.0988 2.00000 3 -24.0975 2.00000 4 -24.0964 2.00000 5 -20.5957 2.00000 6 -20.5876 2.00000 7 -20.4131 2.00000 8 -20.3740 2.00000 9 -20.3117 2.00000 10 -20.2810 2.00000 11 -20.1871 2.00000 12 -20.1812 2.00000 13 -20.1598 2.00000 14 -20.1399 2.00000 15 -20.1365 2.00000 16 -20.1134 2.00000 17 -20.0579 2.00000 18 -20.0551 2.00000 19 -20.0488 2.00000 20 -20.0051 2.00000 21 -19.9984 2.00000 22 -19.9773 2.00000 23 -19.9680 2.00000 24 -19.9460 2.00000 25 -19.9257 2.00000 26 -19.9161 2.00000 27 -19.8405 2.00000 28 -19.8305 2.00000 29 -19.7947 2.00000 30 -19.7908 2.00000 31 -19.7829 2.00000 32 -19.7698 2.00000 33 -19.7169 2.00000 34 -19.7111 2.00000 35 -19.7091 2.00000 36 -19.7064 2.00000 37 -19.6640 2.00000 38 -19.6398 2.00000 39 -19.6270 2.00000 40 -19.6055 2.00000 41 -9.9960 2.00000 42 -9.9626 2.00000 43 -9.9346 2.00000 44 -9.8992 2.00000 45 -8.7341 2.00000 46 -8.7247 2.00000 47 -8.6184 2.00000 48 -8.5933 2.00000 49 -8.5842 2.00000 50 -8.5620 2.00000 51 -8.5138 2.00000 52 -8.5104 2.00000 53 -8.4206 2.00000 54 -8.4069 2.00000 55 -8.3660 2.00000 56 -8.3159 2.00000 57 -8.2936 2.00000 58 -8.2833 2.00000 59 -8.2275 2.00000 60 -8.1853 2.00000 61 -8.0229 2.00000 62 -8.0121 2.00000 63 -7.9949 2.00000 64 -7.9439 2.00000 65 -7.8748 2.00000 66 -7.8540 2.00000 67 -7.8508 2.00000 68 -7.8383 2.00000 69 -7.2395 2.00000 70 -7.2255 2.00000 71 -7.1902 2.00000 72 -7.1893 2.00000 73 -7.0172 2.00000 74 -6.9514 2.00000 75 -6.8015 2.00000 76 -6.7098 2.00000 77 -6.5843 2.00000 78 -6.5602 2.00000 79 -6.4531 2.00000 80 -6.4449 2.00000 81 -5.9687 2.00000 82 -5.9684 2.00000 83 -5.9221 2.00000 84 -5.9030 2.00000 85 -5.4742 2.00000 86 -5.4583 2.00000 87 -5.2830 2.00000 88 -5.2572 2.00000 89 -5.0817 2.00000 90 -5.0756 2.00000 91 -4.8989 2.00000 92 -4.8229 2.00000 93 -4.8016 2.00000 94 -4.7873 2.00000 95 -4.7414 2.00000 96 -4.7256 2.00000 97 -4.6804 2.00000 98 -4.6632 2.00000 99 -4.6094 2.00000 100 -4.4929 2.00000 101 -4.4889 2.00000 102 -4.4540 2.00000 103 -4.3477 2.00000 104 -4.3257 2.00000 105 -3.8509 2.00000 106 -3.8203 2.00000 107 -3.7874 2.00000 108 -3.7847 2.00000 109 -3.7665 2.00000 110 -3.7278 2.00000 111 -3.7142 2.00000 112 -3.6998 2.00000 113 -3.6298 2.00000 114 -3.6031 2.00000 115 -3.5438 2.00000 116 -3.4894 2.00000 117 -3.4345 2.00000 118 -3.4160 2.00000 119 -3.4133 2.00000 120 -3.4057 2.00000 121 -3.3808 2.00000 122 -3.3698 2.00000 123 -3.3577 2.00000 124 -3.3572 2.00000 125 -3.0869 2.00000 126 -3.0855 2.00000 127 -3.0774 2.00000 128 -3.0683 2.00000 129 -2.8304 2.00000 130 -2.8281 2.00000 131 -2.4509 2.00000 132 -2.4408 2.00000 133 -2.4178 2.00000 134 -2.3950 2.00000 135 -2.3700 2.00000 136 -2.3477 2.00000 137 -2.2691 2.00000 138 -2.2318 2.00000 139 -2.1930 2.00000 140 -2.1903 2.00000 141 -2.1743 2.00000 142 -2.0797 2.00000 143 -2.0781 2.00000 144 -2.0105 2.00000 145 -1.8233 2.00000 146 -1.8228 2.00000 147 -1.8128 2.00000 148 -1.7872 2.00000 149 -1.7514 2.00000 150 -1.7465 2.00000 151 -1.7370 2.00000 152 -1.7220 2.00000 153 -1.7219 2.00000 154 -1.7188 2.00000 155 -1.7156 2.00000 156 -1.7001 2.00000 157 -1.6659 2.00000 158 -1.6101 2.00000 159 -1.5540 2.00000 160 -1.5280 2.00000 161 3.8674 0.00000 162 4.3052 0.00000 163 4.3404 0.00000 164 5.1704 0.00000 165 5.7465 0.00000 166 6.3579 0.00000 167 6.8207 0.00000 168 6.8898 0.00000 169 6.8976 0.00000 170 7.0921 0.00000 171 7.1157 0.00000 172 7.1899 0.00000 173 7.1999 0.00000 174 7.2349 0.00000 175 7.2903 0.00000 176 7.3138 0.00000 177 7.4255 0.00000 178 7.4363 0.00000 179 7.6085 0.00000 180 7.8257 0.00000 181 7.8312 0.00000 182 7.9445 0.00000 183 7.9898 0.00000 184 8.0575 0.00000 185 8.1863 0.00000 186 8.1915 0.00000 187 8.2462 0.00000 188 8.3403 0.00000 189 8.5096 0.00000 190 8.5442 0.00000 191 8.5810 0.00000 192 8.6574 0.00000 193 8.6767 0.00000 194 8.7125 0.00000 195 8.9845 0.00000 196 8.9920 0.00000 197 9.0206 0.00000 198 9.1677 0.00000 199 9.1750 0.00000 200 9.1854 0.00000 201 9.2396 0.00000 202 9.3378 0.00000 203 9.4238 0.00000 204 9.4835 0.00000 205 9.5280 0.00000 206 9.5845 0.00000 207 9.6009 0.00000 208 9.6593 0.00000 209 9.7922 0.00000 210 9.7993 0.00000 211 9.8421 0.00000 212 9.8538 0.00000 213 10.1388 0.00000 214 10.2528 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6556120428 eV energy without entropy= -511.6556120428 energy(sigma->0) = -511.65561204 d Force = 0.5486587E-05[ 0.320E-05, 0.777E-05] d Energy = 0.6003017E-06 0.489E-05 d Force = 0.7849212E-02[ 0.784E-02, 0.785E-02] d Ewald = 0.2207768E-03 0.763E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.5394951E-03 (-0.9214502E-02) number of electron 319.9999993 magnetization augmentation part 24.5079702 magnetization free energy = -0.505852158193E+03 energy without entropy= -0.505852158193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1314275E-03 (-0.1875309E-03) number of electron 319.9999993 magnetization augmentation part 24.5086646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1717 1.1717 free energy = -0.505852289621E+03 energy without entropy= -0.505852289621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2808668E-04 (-0.4857931E-05) number of electron 319.9999993 magnetization augmentation part 24.5088352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 1.0802 1.7990 free energy = -0.505852261534E+03 energy without entropy= -0.505852261534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.7039638E-05 (-0.2102431E-05) number of electron 319.9999993 magnetization augmentation part 24.5088352 magnetization free energy = -0.505852254495E+03 energy without entropy= -0.505852254495E+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 -38.9840 2 -38.9840 3 -39.3150 4 -39.3150 5 -95.7154 6 -95.7154 7 -95.7154 8 -95.7154 9 -75.3899 10 -75.3899 11 -75.3899 12 -75.3899 13 -75.3042 14 -75.3042 15 -75.3042 16 -75.3042 17 -75.3237 18 -75.3237 19 -75.3237 20 -75.3237 21 -75.3703 22 -75.3703 23 -75.3703 24 -75.3703 25 -75.2707 26 -75.2707 27 -75.2707 28 -75.2707 29 -75.1214 30 -75.1214 31 -75.1214 32 -75.1214 33 -75.3567 34 -75.3567 35 -75.3567 36 -75.3567 37 -75.7144 38 -75.7144 39 -75.7144 40 -75.7144 41 -75.3564 42 -75.3564 43 -75.3564 44 -75.3564 45 -75.4701 46 -75.4701 47 -75.4701 48 -75.4701 49 -38.8597 50 -38.8597 51 -38.8597 52 -38.8597 53 -38.7878 54 -38.7878 55 -38.7878 56 -38.7878 57 -38.6034 58 -38.6034 59 -38.6034 60 -38.6034 61 -38.7538 62 -38.7539 63 -38.7538 64 -38.7539 65 -39.0080 66 -39.0080 67 -39.0080 68 -39.0080 69 -38.9621 70 -38.9621 71 -38.9621 72 -38.9621 73 -39.0937 74 -39.0938 75 -39.0937 76 -39.0938 77 -38.9146 78 -38.9146 79 -38.9146 80 -38.9146 81 -38.7715 82 -38.7715 83 -38.7715 84 -38.7715 85 -38.9089 86 -38.9089 87 -38.9089 88 -38.9089 89 -39.0540 90 -39.0540 91 -39.0540 92 -39.0540 93 -38.9491 94 -38.9491 95 -38.9491 96 -38.9491 E-fermi : -1.2663 XC(G=0): -8.3462 alpha+bet : -6.8006 Fermi energy: -1.2663372768 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1006 2.00000 2 -24.0995 2.00000 3 -24.0982 2.00000 4 -24.0971 2.00000 5 -20.5973 2.00000 6 -20.5892 2.00000 7 -20.4141 2.00000 8 -20.3755 2.00000 9 -20.3118 2.00000 10 -20.2817 2.00000 11 -20.1869 2.00000 12 -20.1815 2.00000 13 -20.1596 2.00000 14 -20.1396 2.00000 15 -20.1386 2.00000 16 -20.1145 2.00000 17 -20.0573 2.00000 18 -20.0544 2.00000 19 -20.0485 2.00000 20 -20.0064 2.00000 21 -19.9996 2.00000 22 -19.9739 2.00000 23 -19.9693 2.00000 24 -19.9440 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0.397E+02 0.366E+02 -.541E+01 -.461E+02 -.412E+02 0.494E+00 0.644E+01 0.458E+01 -.228E-04 -.130E-03 0.120E-02 ----------------------------------------------------------------------------------------------- -.595E-11 0.118E-10 0.131E-09 0.105E-12 0.995E-13 -.142E-13 0.433E-14 0.222E-13 -.178E-13 0.565E-11 -.698E-11 -.128E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.89170 -0.00000 11.97070 0.000000 -0.000000 0.000000 4.02368 3.16235 5.96578 -0.000000 0.016413 0.000000 7.10152 0.43846 17.91692 0.000000 -0.016413 -0.000000 8.17681 3.21557 2.91540 0.028593 0.007840 0.053808 9.80962 3.21557 8.97704 -0.028593 0.007840 -0.053808 2.94839 0.38525 20.96731 -0.028593 -0.007840 -0.053808 1.31558 0.38525 14.90567 0.028593 -0.007840 0.053808 2.20018 0.67782 3.24151 -0.015722 0.021813 -0.006783 5.84718 0.67782 8.69006 0.015722 0.021813 0.006783 8.92502 2.92300 20.64120 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0.025143 11.18475 1.36177 1.86295 -0.004108 -0.012036 -0.005295 6.80167 1.36177 10.02949 0.004108 -0.012036 0.005295 -0.05956 2.23905 22.01976 0.004108 0.012036 0.005295 4.32353 2.23905 13.85322 -0.004108 0.012036 -0.005295 10.04481 2.33485 1.29147 0.002210 -0.012074 -0.015925 7.94162 2.33485 10.60097 -0.002210 -0.012074 0.015925 1.08039 1.26596 22.59124 -0.002210 0.012074 0.015925 3.18358 1.26596 13.28174 0.002210 0.012074 -0.015925 4.55977 1.50646 1.57016 -0.001275 0.009048 -0.005266 3.48760 1.50646 10.36141 0.001275 0.009048 0.005266 6.56543 2.09435 22.31254 0.001275 -0.009048 0.005266 7.63760 2.09435 13.52130 -0.001275 -0.009048 -0.005266 5.87507 2.16966 2.14447 -0.009188 0.014827 0.008098 2.17229 2.16966 9.78710 0.009188 0.014827 -0.008098 5.25013 1.43116 21.73823 0.009188 -0.014827 -0.008098 8.95290 1.43116 14.09561 -0.009188 -0.014827 0.008098 7.70743 0.97800 1.21456 -0.004849 0.019540 -0.002267 0.33993 0.97800 10.71701 0.004849 0.019540 0.002267 3.41777 2.62282 22.66814 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1.53284 5.61718 0.006114 0.008739 0.016849 9.27464 2.06798 17.56832 0.006114 -0.008739 0.016849 4.92839 2.06798 18.26552 -0.006114 -0.008739 -0.016849 2.72405 2.36285 3.73946 0.003736 -0.015815 -0.015949 5.32332 2.36285 8.19211 -0.003736 -0.015815 0.015949 8.40115 1.23796 20.14325 -0.003736 0.015815 0.015949 5.80188 1.23796 15.69059 0.003736 0.015815 -0.015949 7.75760 0.36912 3.66251 0.005989 0.017482 -0.001323 0.28977 0.36912 8.26905 -0.005989 0.017482 0.001323 3.36760 3.23170 20.22019 -0.005989 -0.017482 0.001323 10.83543 3.23170 15.61365 0.005989 -0.017482 -0.001323 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6568425223 eV energy without entropy= -511.6568425223 energy(sigma->0) = -511.65684252 d Force = 0.1158026E-02[ 0.883E-03, 0.143E-02] d Energy = 0.1230480E-02-0.725E-04 d Force = 0.3960116E+00[ 0.396E+00, 0.396E+00] d Ewald = 0.3760329E+00 0.200E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001230 1 .order -0.001227 -0.001513 -0.000941 (g-gl).g = 0.754E-02 g.g = 0.755E-02 gl.gl = 0.423E-02 g(Force) = 0.734E-02 g(Stress)= 0.207E-03 ortho = 0.641E-05 gamma = 1.78226 trial = 0.20013 opt step = 0.52896 (harmonic = 0.52896) maximal distance =0.00276461 next E = -511.657612 (d E = -0.00200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4614853E-03 (-0.2482114E-01) number of electron 319.9999994 magnetization augmentation part 24.5076698 magnetization free energy = -0.505851800049E+03 energy without entropy= -0.505851800049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3464108E-03 (-0.5024099E-03) number of electron 319.9999994 magnetization augmentation part 24.5088448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 1.1857 free energy = -0.505852146460E+03 energy without entropy= -0.505852146460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8026063E-04 (-0.1311954E-04) number of electron 319.9999994 magnetization augmentation part 24.5091033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4468 1.0724 1.8212 free energy = -0.505852066199E+03 energy without entropy= -0.505852066199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2183946E-04 (-0.6109379E-05) number of electron 319.9999994 magnetization augmentation part 24.5089674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5019 2.3975 1.0540 1.0540 free energy = -0.505852044360E+03 energy without entropy= -0.505852044360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.1584282E-05 (-0.1376106E-05) number of electron 319.9999994 magnetization augmentation part 24.5089674 magnetization free energy = -0.505852042775E+03 energy without entropy= -0.505852042775E+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 -38.9789 2 -38.9789 3 -39.3144 4 -39.3144 5 -95.7156 6 -95.7156 7 -95.7156 8 -95.7156 9 -75.3845 10 -75.3845 11 -75.3845 12 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----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 -1.89324 -0.00000 11.97142 -0.000000 0.000000 -0.000000 4.02248 3.16401 5.96543 0.000000 -0.000512 -0.000000 7.09835 0.43673 17.91658 -0.000000 0.000512 0.000000 8.17678 3.21529 2.91499 -0.030057 0.021817 -0.038366 9.80639 3.21529 8.97532 0.030057 0.021817 0.038366 2.94405 0.38545 20.96702 0.030057 -0.021817 0.038366 1.31444 0.38545 14.90669 -0.030057 -0.021817 -0.038366 2.19988 0.67730 3.24058 -0.014744 0.030346 0.006567 5.84509 0.67730 8.69029 0.014744 0.030346 -0.006567 8.92095 2.92344 20.64143 0.014744 -0.030346 -0.006567 5.27574 2.92344 15.19172 -0.014744 -0.030346 0.006567 9.20302 3.17606 3.98141 0.043903 -0.015295 0.022056 8.78015 3.17606 7.90890 -0.043903 -0.015295 -0.022056 1.91781 0.42468 19.90060 -0.043903 0.015295 -0.022056 2.34068 0.42468 15.97311 0.043903 0.015295 0.022056 8.81187 3.53525 1.59197 0.003042 -0.027993 0.018386 9.17129 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0.71278 4.54173 -0.018502 0.000541 0.004792 4.04114 2.88796 16.49288 -0.018502 -0.000541 0.004792 10.15556 2.88796 19.34028 0.018502 -0.000541 -0.004792 8.11251 1.86347 7.10637 -0.013342 -0.042071 -0.006788 9.87065 1.86347 4.78395 0.013342 -0.042071 0.006788 3.00832 1.73727 16.77565 0.013342 0.042071 0.006788 1.25018 1.73727 19.09806 -0.013342 0.042071 -0.006788 3.04967 0.96834 7.20257 -0.006972 0.014898 -0.012309 4.99530 0.96834 4.72830 0.006972 0.014898 0.012309 8.07116 2.63240 16.67944 0.006972 -0.014898 0.012309 6.12554 2.63240 19.15372 -0.006972 -0.014898 -0.012309 1.84953 1.53274 6.31398 -0.008500 0.015097 -0.021190 6.19544 1.53274 5.61689 0.008500 0.015097 0.021190 9.27130 2.06800 17.56803 0.008500 -0.015097 0.021190 4.92539 2.06800 18.26513 -0.008500 -0.015097 -0.021190 2.72346 2.36284 3.73888 0.005419 -0.017656 -0.013929 5.32151 2.36284 8.19199 -0.005419 -0.017656 0.013929 8.39737 1.23790 20.14313 -0.005419 0.017656 0.013929 5.79932 1.23790 15.69002 0.005419 0.017656 -0.013929 7.75678 0.36904 3.66232 0.005721 0.015599 -0.002129 0.28819 0.36904 8.26855 -0.005721 0.015599 0.002129 3.36405 3.23170 20.21969 -0.005721 -0.015599 0.002129 10.83264 3.23170 15.61346 0.005721 -0.015599 -0.002129 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6576108956 eV energy without entropy= -511.6576108956 energy(sigma->0) = -511.65761090 d Force = 0.7090740E-03[-0.327E-04, 0.145E-02] d Energy = 0.7683733E-03-0.593E-04 d Force = 0.6513564E+00[ 0.652E+00, 0.651E+00] d Ewald = 0.6177974E+00 0.336E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) :-0.2596164E-03 (-0.7068877E-02) number of electron 319.9999994 magnetization augmentation part 24.5083341 magnetization free energy = -0.505852303976E+03 energy without entropy= -0.505852303976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1080561E-03 (-0.1440069E-03) number of electron 319.9999994 magnetization augmentation part 24.5086345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2202 1.2202 free energy = -0.505852412032E+03 energy without entropy= -0.505852412032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1815722E-04 (-0.4545396E-05) number of electron 319.9999994 magnetization augmentation part 24.5081422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 1.0407 1.8420 free energy = -0.505852393875E+03 energy without entropy= -0.505852393875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2430472E-05 (-0.1326672E-05) number of electron 319.9999994 magnetization augmentation part 24.5081422 magnetization free energy = -0.505852391444E+03 energy without entropy= -0.505852391444E+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 -38.9771 2 -38.9771 3 -39.3144 4 -39.3144 5 -95.7163 6 -95.7163 7 -95.7163 8 -95.7163 9 -75.3864 10 -75.3864 11 -75.3864 12 -75.3864 13 -75.3156 14 -75.3156 15 -75.3156 16 -75.3156 17 -75.3202 18 -75.3202 19 -75.3202 20 -75.3202 21 -75.3681 22 -75.3681 23 -75.3681 24 -75.3681 25 -75.2635 26 -75.2635 27 -75.2635 28 -75.2635 29 -75.1131 30 -75.1131 31 -75.1131 32 -75.1131 33 -75.3523 34 -75.3523 35 -75.3523 36 -75.3523 37 -75.7235 38 -75.7235 39 -75.7235 40 -75.7235 41 -75.3604 42 -75.3604 43 -75.3604 44 -75.3604 45 -75.4718 46 -75.4718 47 -75.4718 48 -75.4718 49 -38.8512 50 -38.8513 51 -38.8512 52 -38.8513 53 -38.7823 54 -38.7823 55 -38.7823 56 -38.7823 57 -38.5945 58 -38.5945 59 -38.5945 60 -38.5945 61 -38.7421 62 -38.7421 63 -38.7421 64 -38.7421 65 -39.0011 66 -39.0011 67 -39.0011 68 -39.0011 69 -38.9526 70 -38.9526 71 -38.9526 72 -38.9526 73 -39.1100 74 -39.1100 75 -39.1100 76 -39.1100 77 -38.9301 78 -38.9301 79 -38.9301 80 -38.9301 81 -38.7841 82 -38.7841 83 -38.7841 84 -38.7841 85 -38.9146 86 -38.9146 87 -38.9146 88 -38.9146 89 -39.0489 90 -39.0489 91 -39.0489 92 -39.0489 93 -38.9447 94 -38.9447 95 -38.9447 96 -38.9447 E-fermi : -1.2631 XC(G=0): -8.3465 alpha+bet : -6.8011 Fermi energy: -1.2631004379 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0993 2.00000 2 -24.0982 2.00000 3 -24.0969 2.00000 4 -24.0958 2.00000 5 -20.6063 2.00000 6 -20.5988 2.00000 7 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0.00000 213 10.1353 0.00000 214 10.2486 0.00000 215 10.3012 0.00000 216 10.3116 0.00000 217 10.3855 0.00000 218 10.4366 0.00000 219 10.4535 0.00000 220 10.5691 0.00000 221 10.6273 0.00000 222 10.6476 0.00000 223 10.6813 0.00000 224 10.7034 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0938 2.00000 2 -24.0928 2.00000 3 -24.0920 2.00000 4 -24.0906 2.00000 5 -20.5828 2.00000 6 -20.5808 2.00000 7 -20.4483 2.00000 8 -20.4347 2.00000 9 -20.3203 2.00000 10 -20.3151 2.00000 11 -20.2767 2.00000 12 -20.2387 2.00000 13 -20.2110 2.00000 14 -20.1601 2.00000 15 -20.1377 2.00000 16 -20.1181 2.00000 17 -20.0981 2.00000 18 -20.0723 2.00000 19 -20.0571 2.00000 20 -20.0356 2.00000 21 -20.0222 2.00000 22 -20.0171 2.00000 23 -19.9943 2.00000 24 -19.9258 2.00000 25 -19.9144 2.00000 26 -19.8983 2.00000 27 -19.8726 2.00000 28 -19.8593 2.00000 29 -19.7793 2.00000 30 -19.7673 2.00000 31 -19.7484 2.00000 32 -19.7347 2.00000 33 -19.7132 2.00000 34 -19.6958 2.00000 35 -19.6726 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-0.006673 -0.002957 -0.007445 10.83145 3.23157 15.61360 0.006673 -0.002957 0.007445 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6583411787 eV energy without entropy= -511.6583411787 energy(sigma->0) = -511.65834118 d Force = 0.6986496E-03[ 0.469E-03, 0.928E-03] d Energy = 0.7302831E-03-0.316E-04 d Force = 0.8748288E+00[ 0.874E+00, 0.875E+00] d Ewald = 0.7596343E+00 0.115E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000730 1 .order -0.000719 -0.000942 -0.000496 (g-gl).g = 0.365E-02 g.g = 0.357E-02 gl.gl = 0.755E-02 g(Force) = 0.354E-02 g(Stress)= 0.285E-04 ortho =-0.521E-04 gamma = 0.48353 trial = 0.26589 opt step = 0.56159 (harmonic = 0.56159) maximal distance =0.00142751 next E = -511.658606 (d E = -0.00099) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2504692E-03 (-0.8720322E-02) number of electron 319.9999994 magnetization augmentation part 24.5074747 magnetization free energy = -0.505852143406E+03 energy without entropy= -0.505852143406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1311797E-03 (-0.1760563E-03) number of electron 319.9999994 magnetization augmentation part 24.5078327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 1.2326 free energy = -0.505852274585E+03 energy without entropy= -0.505852274585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2238577E-04 (-0.5920937E-05) number of electron 319.9999994 magnetization augmentation part 24.5072667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 1.0332 1.8521 free energy = -0.505852252200E+03 energy without entropy= -0.505852252200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2937595E-05 (-0.1680240E-05) number of electron 319.9999994 magnetization augmentation part 24.5072667 magnetization free energy = -0.505852249262E+03 energy without entropy= -0.505852249262E+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 -38.9762 2 -38.9762 3 -39.3131 4 -39.3131 5 -95.7171 6 -95.7171 7 -95.7171 8 -95.7171 9 -75.3885 10 -75.3885 11 -75.3885 12 -75.3885 13 -75.3109 14 -75.3109 15 -75.3109 16 -75.3109 17 -75.3241 18 -75.3241 19 -75.3241 20 -75.3241 21 -75.3681 22 -75.3681 23 -75.3681 24 -75.3681 25 -75.2634 26 -75.2634 27 -75.2634 28 -75.2634 29 -75.1130 30 -75.1130 31 -75.1130 32 -75.1130 33 -75.3525 34 -75.3525 35 -75.3525 36 -75.3525 37 -75.7258 38 -75.7258 39 -75.7258 40 -75.7258 41 -75.3597 42 -75.3597 43 -75.3597 44 -75.3597 45 -75.4707 46 -75.4707 47 -75.4707 48 -75.4707 49 -38.8519 50 -38.8519 51 -38.8519 52 -38.8519 53 -38.7822 54 -38.7822 55 -38.7822 56 -38.7822 57 -38.5928 58 -38.5928 59 -38.5928 60 -38.5928 61 -38.7418 62 -38.7418 63 -38.7418 64 -38.7418 65 -39.0001 66 -39.0001 67 -39.0001 68 -39.0001 69 -38.9486 70 -38.9486 71 -38.9486 72 -38.9486 73 -39.1168 74 -39.1168 75 -39.1168 76 -39.1168 77 -38.9405 78 -38.9405 79 -38.9405 80 -38.9405 81 -38.7883 82 -38.7883 83 -38.7883 84 -38.7883 85 -38.9150 86 -38.9150 87 -38.9150 88 -38.9150 89 -39.0428 90 -39.0428 91 -39.0428 92 -39.0428 93 -38.9390 94 -38.9390 95 -38.9390 96 -38.9390 E-fermi : -1.2623 XC(G=0): -8.3466 alpha+bet : -6.8011 Fermi energy: -1.2622670685 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0.000000 -1.89454 -0.00000 11.97246 -0.000000 -0.000000 0.000000 4.02135 3.16551 5.96533 0.000000 -0.016368 -0.000000 7.09543 0.43534 17.91690 -0.000000 0.016368 0.000000 8.17572 3.21581 2.91367 0.000041 -0.001679 0.020229 9.80423 3.21581 8.97521 -0.000041 -0.001679 -0.020229 2.94106 0.38505 20.96856 -0.000041 0.001679 -0.020229 1.31256 0.38505 14.90702 0.000041 0.001679 0.020229 2.19915 0.67772 3.24009 -0.004547 0.022832 0.005017 5.84355 0.67772 8.69058 0.004547 0.022832 -0.005017 8.91763 2.92313 20.64214 0.004547 -0.022832 -0.005017 5.27323 2.92313 15.19165 -0.004547 -0.022832 0.005017 9.20287 3.17552 3.98096 -0.002935 -0.003350 -0.022568 8.77708 3.17552 7.90792 0.002935 -0.003350 0.022568 1.91391 0.42533 19.90127 0.002935 0.003350 0.022568 2.33971 0.42533 15.97431 -0.002935 0.003350 -0.022568 8.81126 3.53558 1.59115 0.001364 -0.027228 0.006634 9.16869 3.53558 10.29773 -0.001364 -0.027228 -0.006634 2.30552 0.06528 22.29108 -0.001364 0.027228 -0.006634 1.94810 0.06528 13.58450 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0.005508 0.001275 0.019911 8.11142 1.86239 7.10535 0.008005 0.010907 0.029775 9.86853 1.86239 4.78353 -0.008005 0.010907 -0.029775 3.00536 1.73847 16.77688 -0.008005 -0.010907 -0.029775 1.24826 1.73847 19.09870 0.008005 -0.010907 0.029775 3.04732 0.96871 7.20169 0.009386 -0.015552 0.007535 4.99538 0.96871 4.72898 -0.009386 -0.015552 -0.007535 8.06946 2.63215 16.68054 -0.009386 0.015552 -0.007535 6.12140 2.63215 19.15325 0.009386 0.015552 0.007535 1.84835 1.53315 6.31329 -0.009042 0.016155 -0.021931 6.19435 1.53315 5.61738 0.009042 0.016155 0.021931 9.26843 2.06771 17.56894 0.009042 -0.016155 0.021931 4.92244 2.06771 18.26485 -0.009042 -0.016155 -0.021931 2.72303 2.36247 3.73814 0.011296 0.010990 0.009629 5.31968 2.36247 8.19253 -0.011296 0.010990 -0.009629 8.39376 1.23839 20.14409 -0.011296 -0.010990 -0.009629 5.79711 1.23839 15.68970 0.011296 -0.010990 0.009629 7.75604 0.36942 3.66218 0.007802 -0.011192 0.018235 0.28666 0.36942 8.26848 -0.007802 -0.011192 -0.018235 3.36075 3.23144 20.22005 -0.007802 0.011192 -0.018235 10.83012 3.23144 15.61375 0.007802 0.011192 0.018235 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6586237241 eV energy without entropy= -511.6586237241 energy(sigma->0) = -511.65862372 d Force = 0.2384941E-03[-0.446E-04, 0.522E-03] d Energy = 0.2825453E-03-0.441E-04 d Force = 0.9714265E+00[ 0.971E+00, 0.972E+00] d Ewald = 0.8433929E+00 0.128E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1247532E-03 (-0.9451811E-02) number of electron 319.9999994 magnetization augmentation part 24.5072737 magnetization free energy = -0.505852376953E+03 energy without entropy= -0.505852376953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1265648E-03 (-0.1683847E-03) number of electron 319.9999994 magnetization augmentation part 24.5076853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0216 1.0216 free energy = -0.505852503518E+03 energy without entropy= -0.505852503518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1899275E-04 (-0.3004157E-05) number of electron 319.9999994 magnetization augmentation part 24.5074054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5138 1.0386 1.9891 free energy = -0.505852484525E+03 energy without entropy= -0.505852484525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4912068E-05 (-0.2950733E-05) number of electron 319.9999994 magnetization augmentation part 24.5074054 magnetization free energy = -0.505852479613E+03 energy without entropy= -0.505852479613E+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 -38.9756 2 -38.9756 3 -39.3108 4 -39.3108 5 -95.7173 6 -95.7173 7 -95.7173 8 -95.7173 9 -75.3895 10 -75.3895 11 -75.3895 12 -75.3895 13 -75.3116 14 -75.3116 15 -75.3116 16 -75.3116 17 -75.3238 18 -75.3238 19 -75.3238 20 -75.3238 21 -75.3675 22 -75.3675 23 -75.3675 24 -75.3675 25 -75.2631 26 -75.2631 27 -75.2631 28 -75.2631 29 -75.1141 30 -75.1141 31 -75.1141 32 -75.1141 33 -75.3524 34 -75.3524 35 -75.3524 36 -75.3524 37 -75.7262 38 -75.7262 39 -75.7262 40 -75.7262 41 -75.3589 42 -75.3589 43 -75.3589 44 -75.3589 45 -75.4704 46 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0.462E+02 0.410E+02 -.506E+00 -.643E+01 -.456E+01 -.171E-03 -.914E-04 -.111E-03 -.509E+01 0.398E+02 -.365E+02 0.561E+01 -.462E+02 0.410E+02 -.506E+00 0.643E+01 -.456E+01 -.171E-03 0.914E-04 -.111E-03 0.509E+01 0.398E+02 0.365E+02 -.561E+01 -.462E+02 -.410E+02 0.506E+00 0.643E+01 0.456E+01 0.171E-03 0.914E-04 0.111E-03 ----------------------------------------------------------------------------------------------- -.456E-10 -.307E-10 0.773E-10 0.119E-12 -.107E-12 0.334E-12 0.511E-14 -.151E-13 -.711E-14 0.695E-12 -.462E-11 0.384E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 -1.89538 -0.00000 11.97311 -0.000000 -0.000000 0.000000 4.02052 3.16601 5.96525 0.000000 -0.022561 -0.000000 7.09335 0.43496 17.91705 -0.000000 0.022561 0.000000 8.17483 3.21607 2.91317 0.000721 -0.003122 0.017632 9.80262 3.21607 8.97471 -0.000721 -0.003122 -0.017632 2.93903 0.38490 20.96913 -0.000721 0.003122 -0.017632 1.31125 0.38490 14.90759 0.000721 0.003122 0.017632 2.19858 0.67824 3.23992 0.006060 0.009619 0.004261 5.84245 0.67824 8.69058 -0.006060 0.009619 -0.004261 8.91528 2.92273 20.64238 -0.006060 -0.009619 -0.004261 5.27141 2.92273 15.19172 0.006060 -0.009619 0.004261 9.20228 3.17529 3.98023 -0.007558 0.002484 -0.019693 8.77517 3.17529 7.90764 0.007558 0.002484 0.019693 1.91159 0.42568 19.90206 0.007558 -0.002484 0.019693 2.33870 0.42568 15.97465 -0.007558 -0.002484 -0.019693 8.81060 3.53540 1.59066 -0.000424 -0.021017 0.005770 9.16685 3.53540 10.29722 0.000424 -0.021017 -0.005770 2.30326 0.06557 22.29164 0.000424 0.021017 -0.005770 1.94702 0.06557 13.58508 -0.000424 0.021017 0.005770 7.49296 1.89100 2.79787 0.016128 0.009053 -0.014291 10.48450 1.89100 9.09001 -0.016128 0.009053 0.014291 3.62091 1.70997 21.08443 -0.016128 -0.009053 0.014291 0.62937 1.70997 14.79229 0.016128 -0.009053 -0.014291 10.65129 1.58917 1.05890 -0.001427 -0.009159 -0.019219 7.32617 1.58917 10.82898 0.001427 -0.009159 0.019219 0.46258 2.01180 22.82340 0.001427 0.009159 0.019219 3.78770 2.01180 13.05332 -0.001427 0.009159 -0.019219 5.04787 2.36325 1.63584 -0.014173 0.012319 -0.005132 2.99317 2.36325 10.29466 0.014173 0.012319 0.005132 6.06600 1.23772 22.24646 0.014173 -0.012319 0.005132 8.12070 1.23772 13.58764 -0.014173 -0.012319 -0.005132 7.96696 0.39876 0.46372 -0.013985 0.003424 -0.000272 0.07408 0.39876 11.46678 0.013985 0.003424 0.000272 3.14691 3.20221 23.41858 0.013985 -0.003424 0.000272 11.03979 3.20221 12.41552 -0.013985 -0.003424 -0.000272 7.68570 1.06237 6.68740 0.001448 -0.026853 -0.032977 10.29175 1.06237 5.20047 -0.001448 -0.026853 0.032977 3.42817 2.53860 17.19489 -0.001448 0.026853 0.032977 0.82211 2.53860 18.68182 0.001448 0.026853 -0.032977 2.70855 1.76903 6.72945 -0.006839 0.006797 -0.010946 5.33248 1.76903 5.20104 0.006839 0.006797 0.010946 8.40532 1.83193 17.15285 0.006839 -0.006797 0.010946 5.78138 1.83193 18.68125 -0.006839 -0.006797 -0.010946 12.78527 3.18006 4.22892 0.002038 0.000283 -0.026896 5.19218 3.18006 7.65895 -0.002038 0.000283 0.026896 -1.67140 0.42091 19.65337 -0.002038 -0.000283 0.026896 5.92168 0.42091 16.22334 0.002038 -0.000283 -0.026896 11.18112 1.35924 1.85857 -0.009928 0.003713 -0.003743 6.79633 1.35924 10.02930 0.009928 0.003713 0.003743 -0.06725 2.24172 22.02372 0.009928 -0.003713 0.003743 4.31754 2.24172 13.85299 -0.009928 -0.003713 -0.003743 10.04085 2.33381 1.28525 0.013460 -0.011441 -0.001927 7.93660 2.33381 10.60263 -0.013460 -0.011441 0.001927 1.07302 1.26716 22.59705 -0.013460 0.011441 0.001927 3.17727 1.26716 13.27967 0.013460 0.011441 -0.001927 4.55646 1.50662 1.56732 0.006737 0.015030 0.001636 3.48458 1.50662 10.36317 -0.006737 0.015030 -0.001636 6.55741 2.09435 22.31498 -0.006737 -0.015030 -0.001636 7.62929 2.09435 13.51912 0.006737 -0.015030 0.001636 5.87100 2.17288 2.14326 -0.022023 0.005445 0.004590 2.17004 2.17288 9.78723 0.022023 0.005445 -0.004590 5.24287 1.42809 21.73903 0.022023 -0.005445 -0.004590 8.94383 1.42809 14.09507 -0.022023 -0.005445 0.004590 7.70479 0.98033 1.21048 0.001445 0.004982 -0.010944 0.33625 0.98033 10.72001 -0.001445 0.004982 0.010944 3.40908 2.62064 22.67181 -0.001445 -0.004982 0.010944 10.77762 2.62064 13.16229 0.001445 -0.004982 -0.010944 3.40904 0.25574 23.81364 0.008105 0.010100 -0.006270 0.84125 0.25574 12.06307 -0.008105 0.010100 0.006270 7.70483 3.34523 0.06865 -0.008105 -0.010100 0.006270 10.27262 3.34523 11.81922 0.008105 -0.010100 -0.006270 7.07767 0.71166 7.38828 0.006990 -0.000418 0.017538 0.96336 0.71166 4.54222 -0.006990 -0.000418 -0.017538 4.03619 2.88931 16.49402 -0.006990 0.000418 -0.017538 10.15051 2.88931 19.34008 0.006990 0.000418 0.017538 8.11052 1.86209 7.10517 0.005922 0.008045 0.027846 9.86693 1.86209 4.78271 -0.005922 0.008045 -0.027846 3.00335 1.73888 16.77713 -0.005922 -0.008045 -0.027846 1.24694 1.73888 19.09959 0.005922 -0.008045 0.027846 3.04608 0.96868 7.20140 0.005008 -0.006004 0.001506 4.99496 0.96868 4.72910 -0.005008 -0.006004 -0.001506 8.06779 2.63229 16.68090 -0.005008 0.006004 -0.001506 6.11891 2.63229 19.15320 0.005008 0.006004 0.001506 1.84746 1.53358 6.31269 -0.018771 0.012414 -0.026391 6.19358 1.53358 5.61780 0.018771 0.012414 0.026391 9.26641 2.06739 17.56960 0.018771 -0.012414 0.026391 4.92029 2.06739 18.26450 -0.018771 -0.012414 -0.026391 2.72278 2.36250 3.73791 0.010717 0.009062 0.006790 5.31826 2.36250 8.19258 -0.010717 0.009062 -0.006790 8.39109 1.23847 20.14438 -0.010717 -0.009062 -0.006790 5.79561 1.23847 15.68972 0.010717 -0.009062 0.006790 7.75540 0.36944 3.66221 0.006754 -0.008219 0.012258 0.28563 0.36944 8.26829 -0.006754 -0.008219 -0.012258 3.35847 3.23153 20.22009 -0.006754 0.008219 -0.012258 10.82823 3.23153 15.61401 0.006754 0.008219 0.012258 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6594441794 eV energy without entropy= -511.6594441794 energy(sigma->0) = -511.65944418 d Force = 0.7461805E-03[ 0.648E-03, 0.844E-03] d Energy = 0.8204553E-03-0.743E-04 d Force = 0.4327255E+00[ 0.433E+00, 0.433E+00] d Ewald = 0.3253465E+00 0.107E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000820 1 .order -0.000798 -0.000905 -0.000691 (g-gl).g = 0.309E-02 g.g = 0.312E-02 gl.gl = 0.357E-02 g(Force) = 0.304E-02 g(Stress)= 0.845E-04 ortho =-0.367E-05 gamma = 0.86639 trial = 0.29010 opt step = 1.16040 (harmonic = 1.22763) maximal distance =0.00310388 next E = -511.660540 (d E = -0.00192) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1368021E-02 (-0.8521693E-01) number of electron 319.9999994 magnetization augmentation part 24.5070990 magnetization free energy = -0.505851116504E+03 energy without entropy= -0.505851116504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1151040E-02 (-0.1527536E-02) number of electron 319.9999994 magnetization augmentation part 24.5083864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0200 1.0200 free energy = -0.505852267544E+03 energy without entropy= -0.505852267544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1738541E-03 (-0.2894801E-04) number of electron 319.9999994 magnetization augmentation part 24.5074022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 1.0402 1.9641 free energy = -0.505852093690E+03 energy without entropy= -0.505852093690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4903749E-04 (-0.2353087E-04) number of electron 319.9999994 magnetization augmentation part 24.5067801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 2.2241 0.9529 0.9529 free energy = -0.505852044652E+03 energy without entropy= -0.505852044652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) :-0.9303985E-06 (-0.3331598E-05) number of electron 319.9999994 magnetization augmentation part 24.5067801 magnetization free energy = -0.505852045583E+03 energy without entropy= -0.505852045583E+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 -38.9734 2 -38.9734 3 -39.3045 4 -39.3045 5 -95.7183 6 -95.7183 7 -95.7183 8 -95.7183 9 -75.3937 10 -75.3936 11 -75.3937 12 -75.3936 13 -75.3136 14 -75.3136 15 -75.3136 16 -75.3136 17 -75.3214 18 -75.3214 19 -75.3214 20 -75.3214 21 -75.3650 22 -75.3650 23 -75.3650 24 -75.3650 25 -75.2630 26 -75.2630 27 -75.2630 28 -75.2630 29 -75.1186 30 -75.1186 31 -75.1186 32 -75.1186 33 -75.3521 34 -75.3521 35 -75.3521 36 -75.3521 37 -75.7276 38 -75.7276 39 -75.7276 40 -75.7276 41 -75.3559 42 -75.3559 43 -75.3559 44 -75.3559 45 -75.4706 46 -75.4706 47 -75.4706 48 -75.4706 49 -38.8518 50 -38.8518 51 -38.8518 52 -38.8518 53 -38.7854 54 -38.7854 55 -38.7854 56 -38.7854 57 -38.5954 58 -38.5954 59 -38.5954 60 -38.5954 61 -38.7553 62 -38.7553 63 -38.7553 64 -38.7553 65 -38.9966 66 -38.9966 67 -38.9966 68 -38.9966 69 -38.9609 70 -38.9609 71 -38.9609 72 -38.9609 73 -39.1169 74 -39.1169 75 -39.1169 76 -39.1169 77 -38.9365 78 -38.9365 79 -38.9365 80 -38.9365 81 -38.7745 82 -38.7745 83 -38.7745 84 -38.7745 85 -38.9232 86 -38.9232 87 -38.9232 88 -38.9232 89 -39.0451 90 -39.0452 91 -39.0451 92 -39.0452 93 -38.9470 94 -38.9470 95 -38.9470 96 -38.9470 E-fermi : -1.2569 XC(G=0): -8.3466 alpha+bet : -6.8014 Fermi energy: -1.2569366872 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0914 2.00000 2 -24.0903 2.00000 3 -24.0890 2.00000 4 -24.0879 2.00000 5 -20.6112 2.00000 6 -20.6040 2.00000 7 -20.4239 2.00000 8 -20.3923 2.00000 9 -20.3095 2.00000 10 -20.2871 2.00000 11 -20.1821 2.00000 12 -20.1772 2.00000 13 -20.1553 2.00000 14 -20.1386 2.00000 15 -20.1370 2.00000 16 -20.1131 2.00000 17 -20.0546 2.00000 18 -20.0520 2.00000 19 -20.0461 2.00000 20 -20.0095 2.00000 21 -19.9991 2.00000 22 -19.9722 2.00000 23 -19.9694 2.00000 24 -19.9393 2.00000 25 -19.9216 2.00000 26 -19.9128 2.00000 27 -19.8340 2.00000 28 -19.8230 2.00000 29 -19.7947 2.00000 30 -19.7914 2.00000 31 -19.7827 2.00000 32 -19.7718 2.00000 33 -19.7075 2.00000 34 -19.7052 2.00000 35 -19.7047 2.00000 36 -19.6974 2.00000 37 -19.6584 2.00000 38 -19.6377 2.00000 39 -19.6190 2.00000 40 -19.6004 2.00000 41 -9.9995 2.00000 42 -9.9660 2.00000 43 -9.9388 2.00000 44 -9.9033 2.00000 45 -8.7517 2.00000 46 -8.7422 2.00000 47 -8.6147 2.00000 48 -8.5942 2.00000 49 -8.5809 2.00000 50 -8.5746 2.00000 51 -8.5205 2.00000 52 -8.5064 2.00000 53 -8.4163 2.00000 54 -8.4034 2.00000 55 -8.3643 2.00000 56 -8.3228 2.00000 57 -8.2982 2.00000 58 -8.2816 2.00000 59 -8.2268 2.00000 60 -8.1825 2.00000 61 -8.0257 2.00000 62 -8.0191 2.00000 63 -8.0029 2.00000 64 -7.9554 2.00000 65 -7.8728 2.00000 66 -7.8549 2.00000 67 -7.8482 2.00000 68 -7.8353 2.00000 69 -7.2403 2.00000 70 -7.2262 2.00000 71 -7.1889 2.00000 72 -7.1886 2.00000 73 -7.0175 2.00000 74 -6.9507 2.00000 75 -6.8049 2.00000 76 -6.7117 2.00000 77 -6.5913 2.00000 78 -6.5633 2.00000 79 -6.4581 2.00000 80 -6.4538 2.00000 81 -5.9802 2.00000 82 -5.9755 2.00000 83 -5.9093 2.00000 84 -5.8942 2.00000 85 -5.4768 2.00000 86 -5.4607 2.00000 87 -5.2893 2.00000 88 -5.2632 2.00000 89 -5.0804 2.00000 90 -5.0758 2.00000 91 -4.8915 2.00000 92 -4.8056 2.00000 93 -4.7956 2.00000 94 -4.7950 2.00000 95 -4.7412 2.00000 96 -4.7186 2.00000 97 -4.6560 2.00000 98 -4.6439 2.00000 99 -4.6176 2.00000 100 -4.4952 2.00000 101 -4.4872 2.00000 102 -4.4587 2.00000 103 -4.3375 2.00000 104 -4.3189 2.00000 105 -3.8539 2.00000 106 -3.8139 2.00000 107 -3.7883 2.00000 108 -3.7822 2.00000 109 -3.7630 2.00000 110 -3.7247 2.00000 111 -3.7135 2.00000 112 -3.6991 2.00000 113 -3.6218 2.00000 114 -3.5973 2.00000 115 -3.5430 2.00000 116 -3.4901 2.00000 117 -3.4323 2.00000 118 -3.4159 2.00000 119 -3.4116 2.00000 120 -3.4020 2.00000 121 -3.3772 2.00000 122 -3.3674 2.00000 123 -3.3536 2.00000 124 -3.3535 2.00000 125 -3.1000 2.00000 126 -3.0985 2.00000 127 -3.0869 2.00000 128 -3.0780 2.00000 129 -2.8304 2.00000 130 -2.8282 2.00000 131 -2.4479 2.00000 132 -2.4378 2.00000 133 -2.4122 2.00000 134 -2.3880 2.00000 135 -2.3741 2.00000 136 -2.3519 2.00000 137 -2.2714 2.00000 138 -2.2327 2.00000 139 -2.1918 2.00000 140 -2.1895 2.00000 141 -2.1722 2.00000 142 -2.0776 2.00000 143 -2.0751 2.00000 144 -2.0077 2.00000 145 -1.8223 2.00000 146 -1.8203 2.00000 147 -1.8104 2.00000 148 -1.7855 2.00000 149 -1.7511 2.00000 150 -1.7450 2.00000 151 -1.7385 2.00000 152 -1.7236 2.00000 153 -1.7212 2.00000 154 -1.7165 2.00000 155 -1.7164 2.00000 156 -1.7026 2.00000 157 -1.6704 2.00000 158 -1.6137 2.00000 159 -1.5543 2.00000 160 -1.5293 2.00000 161 3.8671 0.00000 162 4.3032 0.00000 163 4.3425 0.00000 164 5.1726 0.00000 165 5.7454 0.00000 166 6.3603 0.00000 167 6.8160 0.00000 168 6.8802 0.00000 169 6.8895 0.00000 170 7.0800 0.00000 171 7.1062 0.00000 172 7.1838 0.00000 173 7.1945 0.00000 174 7.2328 0.00000 175 7.2950 0.00000 176 7.3186 0.00000 177 7.4250 0.00000 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1.53488 5.61907 0.048350 0.001157 0.040040 9.26036 2.06643 17.57159 0.048350 -0.001157 0.040040 4.91384 2.06643 18.26343 -0.048350 -0.001157 -0.040040 2.72203 2.36258 3.73723 0.009060 0.003612 -0.001562 5.31401 2.36258 8.19274 -0.009060 0.003612 0.001562 8.38308 1.23873 20.14527 -0.009060 -0.003612 0.001562 5.79111 1.23873 15.68976 0.009060 -0.003612 -0.001562 7.75349 0.36950 3.66228 0.003693 0.000399 -0.005473 0.28255 0.36950 8.26770 -0.003693 0.000399 0.005473 3.35163 3.23181 20.22022 -0.003693 -0.000399 0.005473 10.82257 3.23181 15.61480 0.003693 -0.000399 -0.005473 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6607877832 eV energy without entropy= -511.6607877832 energy(sigma->0) = -511.66078778 d Force = 0.1238563E-02[ 0.532E-03, 0.195E-02] d Energy = 0.1343604E-02-0.105E-03 d Force = 0.1300296E+01[ 0.130E+01, 0.130E+01] d Ewald = 0.9787408E+00 0.322E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.3434151E-03 (-0.1521620E-01) number of electron 319.9999994 magnetization augmentation part 24.5070571 magnetization free energy = -0.505852388068E+03 energy without entropy= -0.505852388068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2297562E-03 (-0.3009764E-03) number of electron 319.9999994 magnetization augmentation part 24.5067215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9311 0.9311 free energy = -0.505852617824E+03 energy without entropy= -0.505852617824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.2638289E-04 (-0.7065279E-05) number of electron 319.9999994 magnetization augmentation part 24.5069261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4606 1.0282 1.8931 free energy = -0.505852591441E+03 energy without entropy= -0.505852591441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.8967061E-05 (-0.4834957E-05) number of electron 319.9999994 magnetization augmentation part 24.5069261 magnetization free energy = -0.505852582474E+03 energy without entropy= -0.505852582474E+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 -38.9707 2 -38.9707 3 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-.622E-14 -.133E-13 0.103E-11 0.540E-11 -.272E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 -1.89842 0.00000 11.97634 -0.000000 0.000000 0.000000 4.01722 3.16735 5.96531 0.000000 -0.043822 -0.000000 7.08522 0.43401 17.91880 -0.000000 0.043822 0.000000 8.17121 3.21696 2.91162 0.009007 -0.007129 -0.012648 9.79607 3.21696 8.97329 -0.009007 -0.007129 0.012648 2.93123 0.38440 20.97250 -0.009007 0.007129 0.012648 1.30637 0.38440 14.91082 0.009007 0.007129 -0.012648 2.19689 0.67998 3.23947 0.025038 -0.018146 0.005781 5.83754 0.67998 8.69116 -0.025038 -0.018146 -0.005781 8.90555 2.92139 20.64465 -0.025038 0.018146 -0.005781 5.26490 2.92139 15.19295 0.025038 0.018146 0.005781 9.19951 3.17456 3.97751 -0.008486 0.015470 0.002435 8.76777 3.17456 7.90740 0.008486 0.015470 -0.002435 1.90293 0.42680 19.90660 0.008486 -0.015470 -0.002435 2.33467 0.42680 15.97671 -0.008486 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23.42136 0.003994 -0.002644 0.018872 11.03094 3.20411 12.41624 -0.003994 -0.002644 -0.018872 7.68169 1.06071 6.68642 -0.000001 0.006511 0.001600 10.28559 1.06071 5.19850 0.000001 0.006511 -0.001600 3.42075 2.54065 17.19770 0.000001 -0.006511 -0.001600 0.81685 2.54065 18.68562 -0.000001 -0.006511 0.001600 2.70462 1.76954 6.72794 -0.022210 -0.000914 -0.013679 5.32981 1.76954 5.20268 0.022210 -0.000914 0.013679 8.39782 1.83182 17.15617 0.022210 0.000914 0.013679 5.77263 1.83182 18.68143 -0.022210 0.000914 -0.013679 12.78220 3.17951 4.22509 0.001438 0.003602 0.003259 5.18508 3.17951 7.65982 -0.001438 0.003602 -0.003259 -1.67976 0.42186 19.65902 -0.001438 -0.003602 -0.003259 5.91736 0.42186 16.22429 0.001438 -0.003602 0.003259 11.17564 1.35780 1.85453 -0.006833 0.006384 -0.009437 6.79164 1.35780 10.03039 0.006833 0.006384 0.009437 -0.07320 2.24357 22.02959 0.006833 -0.006384 0.009437 4.31080 2.24357 13.85373 -0.006833 -0.006384 -0.009437 10.03725 2.33238 1.28011 0.007004 -0.003152 0.000227 7.93003 2.33238 10.60480 -0.007004 -0.003152 -0.000227 1.06519 1.26899 22.60400 -0.007004 0.003152 -0.000227 3.17241 1.26899 13.27931 0.007004 0.003152 0.000227 4.55368 1.50782 1.56531 -0.006975 0.005463 -0.001266 3.48075 1.50782 10.36531 0.006975 0.005463 0.001266 6.54876 2.09354 22.31880 0.006975 -0.005463 0.001266 7.62169 2.09354 13.51880 -0.006975 -0.005463 -0.001266 5.86503 2.17586 2.14258 -0.014561 0.005741 0.007609 2.16940 2.17586 9.78805 0.014561 0.005741 -0.007609 5.23741 1.42550 21.74154 0.014561 -0.005741 -0.007609 8.93304 1.42550 14.09606 -0.014561 -0.005741 0.007609 7.70158 0.98262 1.20642 -0.004040 0.010163 0.001174 0.33286 0.98262 10.72421 0.004040 0.010163 -0.001174 3.40086 2.61875 22.67769 0.004040 -0.010163 -0.001174 10.76958 2.61875 13.15991 -0.004040 -0.010163 0.001174 3.40115 0.25817 23.81550 -0.000911 0.007559 -0.006221 0.83644 0.25817 12.06782 0.000911 0.007559 0.006221 7.70128 3.34319 0.06862 0.000911 -0.007559 0.006221 10.26599 3.34319 11.81630 -0.000911 -0.007559 -0.006221 7.07422 0.71025 7.38842 0.013256 0.001016 0.004137 0.96021 0.71025 4.54220 -0.013256 0.001016 -0.004137 4.02822 2.89111 16.49569 -0.013256 -0.001016 -0.004137 10.14223 2.89111 19.34191 0.013256 -0.001016 0.004137 8.10691 1.86082 7.10539 -0.006141 -0.013626 0.010861 9.86037 1.86082 4.77952 0.006141 -0.013626 -0.010861 2.99553 1.74054 16.77873 0.006141 0.013626 -0.010861 1.24207 1.74054 19.10459 -0.006141 0.013626 0.010861 3.04104 0.96888 7.20040 -0.000138 -0.000421 -0.003959 4.99339 0.96888 4.73023 0.000138 -0.000421 0.003959 8.06140 2.63249 16.68371 0.000138 0.000421 0.003959 6.10904 2.63249 19.15389 -0.000138 0.000421 -0.003959 1.84317 1.53534 6.31001 -0.000515 0.010982 -0.015838 6.19126 1.53534 5.62062 0.000515 0.010982 0.015838 9.25927 2.06602 17.57411 0.000515 -0.010982 0.015838 4.91117 2.06602 18.26349 -0.000515 -0.010982 -0.015838 2.72197 2.36262 3.73723 0.008183 -0.001228 -0.007155 5.31247 2.36262 8.19340 -0.008183 -0.001228 0.007155 8.38047 1.23874 20.14688 -0.008183 0.001228 0.007155 5.78997 1.23874 15.69072 0.008183 0.001228 -0.007155 7.75283 0.36952 3.66262 0.002092 0.005351 -0.013399 0.28160 0.36952 8.26800 -0.002092 0.005351 0.013399 3.34961 3.23184 20.22149 -0.002092 -0.005351 0.013399 10.82084 3.23184 15.61611 0.002092 -0.005351 -0.013399 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6616886668 eV energy without entropy= -511.6616886668 energy(sigma->0) = -511.66168867 d Force = 0.8354260E-03[ 0.353E-03, 0.132E-02] d Energy = 0.9008835E-03-0.655E-04 d Force =-0.5444378E+00[-0.546E+00,-0.543E+00] d Ewald =-0.6790145E+00 0.135E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000901 1 .order -0.000874 -0.001336 -0.000412 (g-gl).g = 0.301E-02 g.g = 0.352E-02 gl.gl = 0.312E-02 g(Force) = 0.343E-02 g(Stress)= 0.899E-04 ortho = 0.574E-03 gamma = 0.96257 trial = 0.32767 opt step = 0.47387 (harmonic = 0.47387) maximal distance =0.00202107 next E = -511.661754 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.8910963E-04 (-0.3043121E-02) number of electron 319.9999994 magnetization augmentation part 24.5069201 magnetization free energy = -0.505852502331E+03 energy without entropy= -0.505852502331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.4496043E-04 (-0.6043026E-04) number of electron 319.9999994 magnetization augmentation part 24.5067520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 0.9420 free energy = -0.505852547292E+03 energy without entropy= -0.505852547292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.4619487E-05 (-0.1427179E-05) number of electron 319.9999994 magnetization augmentation part 24.5067520 magnetization free energy = -0.505852542672E+03 energy without entropy= -0.505852542672E+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 -38.9695 2 -38.9695 3 -39.3023 4 -39.3023 5 -95.7158 6 -95.7158 7 -95.7158 8 -95.7158 9 -75.3943 10 -75.3943 11 -75.3943 12 -75.3943 13 -75.3138 14 -75.3138 15 -75.3138 16 -75.3138 17 -75.3157 18 -75.3157 19 -75.3157 20 -75.3157 21 -75.3627 22 -75.3627 23 -75.3627 24 -75.3627 25 -75.2640 26 -75.2640 27 -75.2640 28 -75.2640 29 -75.1207 30 -75.1207 31 -75.1207 32 -75.1207 33 -75.3496 34 -75.3496 35 -75.3496 36 -75.3496 37 -75.7335 38 -75.7335 39 -75.7335 40 -75.7335 41 -75.3556 42 -75.3556 43 -75.3556 44 -75.3556 45 -75.4719 46 -75.4719 47 -75.4719 48 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14.09659 -0.020537 -0.008045 0.003321 7.70117 0.98287 1.20595 -0.006755 0.015599 0.008625 0.33254 0.98287 10.72497 0.006755 0.015599 -0.008625 3.40007 2.61852 22.67888 0.006755 -0.015599 -0.008625 10.76870 2.61852 13.15987 -0.006755 -0.015599 0.008625 3.40029 0.25848 23.81601 0.009362 0.009342 0.002464 0.83611 0.25848 12.06873 -0.009362 0.009342 -0.002464 7.70095 3.34291 0.06882 -0.009362 -0.009342 -0.002464 10.26513 3.34291 11.81611 0.009362 -0.009342 0.002464 7.07390 0.71009 7.38869 0.014335 0.000664 0.000872 0.95982 0.71009 4.54223 -0.014335 0.000664 -0.000872 4.02735 2.89130 16.49615 -0.014335 -0.000664 -0.000872 10.14143 2.89130 19.34260 0.014335 -0.000664 0.000872 8.10650 1.86066 7.10572 -0.008883 -0.019732 0.005634 9.85959 1.86066 4.77920 0.008883 -0.019732 -0.005634 2.99475 1.74073 16.77911 0.008883 0.019732 -0.005634 1.24166 1.74073 19.10563 -0.008883 0.019732 0.005634 3.04045 0.96901 7.20035 0.003414 -0.010420 0.001522 4.99327 0.96901 4.73057 -0.003414 -0.010420 -0.001522 8.06080 2.63238 16.68449 -0.003414 0.010420 -0.001522 6.10798 2.63238 19.15426 0.003414 0.010420 0.001522 1.84246 1.53555 6.30960 0.020363 0.015217 -0.005182 6.19126 1.53555 5.62132 -0.020363 0.015217 0.005182 9.25879 2.06584 17.57523 -0.020363 -0.015217 0.005182 4.90999 2.06584 18.26352 0.020363 -0.015217 -0.005182 2.72194 2.36264 3.73723 0.007813 -0.003299 -0.009599 5.31178 2.36264 8.19369 -0.007813 -0.003299 0.009599 8.37931 1.23875 20.14761 -0.007813 0.003299 0.009599 5.78947 1.23875 15.69114 0.007813 0.003299 -0.009599 7.75253 0.36953 3.66278 0.001416 0.007510 -0.016945 0.28118 0.36953 8.26814 -0.001416 0.007510 0.016945 3.34871 3.23186 20.22205 -0.001416 -0.007510 0.016945 10.82006 3.23186 15.61670 0.001416 -0.007510 -0.016945 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6618115882 eV energy without entropy= -511.6618115882 energy(sigma->0) = -511.66181159 d Force = 0.8323584E-04[ 0.896E-05, 0.158E-03] d Energy = 0.1229214E-03-0.397E-04 d Force =-0.2440035E+00[-0.244E+00,-0.244E+00] d Ewald =-0.3039176E+00 0.599E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.7118778E-03 (-0.1451712E-01) number of electron 319.9999994 magnetization augmentation part 24.5087020 magnetization free energy = -0.505853259169E+03 energy without entropy= -0.505853259169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1660102E-03 (-0.2625254E-03) number of electron 319.9999994 magnetization augmentation part 24.5071151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9343 0.9343 free energy = -0.505853425180E+03 energy without entropy= -0.505853425180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.2716942E-04 (-0.6777274E-05) number of electron 319.9999994 magnetization augmentation part 24.5071522 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 0.9944 1.9980 free energy = -0.505853398010E+03 energy without entropy= -0.505853398010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.9265983E-05 (-0.4890761E-05) number of electron 319.9999994 magnetization augmentation part 24.5071522 magnetization free energy = -0.505853388744E+03 energy without entropy= -0.505853388744E+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 -38.9677 2 -38.9677 3 -39.3016 4 -39.3016 5 -95.7134 6 -95.7134 7 -95.7134 8 -95.7134 9 -75.3933 10 -75.3933 11 -75.3933 12 -75.3933 13 -75.3128 14 -75.3128 15 -75.3128 16 -75.3128 17 -75.3152 18 -75.3152 19 -75.3152 20 -75.3152 21 -75.3627 22 -75.3627 23 -75.3627 24 -75.3627 25 -75.2647 26 -75.2647 27 -75.2647 28 -75.2647 29 -75.1213 30 -75.1213 31 -75.1213 32 -75.1213 33 -75.3494 34 -75.3494 35 -75.3494 36 -75.3494 37 -75.7350 38 -75.7350 39 -75.7350 40 -75.7350 41 -75.3568 42 -75.3568 43 -75.3568 44 -75.3568 45 -75.4728 46 -75.4728 47 -75.4728 48 -75.4728 49 -38.8539 50 -38.8539 51 -38.8539 52 -38.8539 53 -38.7847 54 -38.7847 55 -38.7847 56 -38.7847 57 -38.6008 58 -38.6008 59 -38.6008 60 -38.6008 61 -38.7528 62 -38.7528 63 -38.7528 64 -38.7528 65 -38.9991 66 -38.9991 67 -38.9991 68 -38.9991 69 -38.9456 70 -38.9456 71 -38.9456 72 -38.9456 73 -39.1207 74 -39.1207 75 -39.1207 76 -39.1207 77 -38.9328 78 -38.9328 79 -38.9328 80 -38.9328 81 -38.7861 82 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8.19497 -0.008476 0.001426 0.007045 8.37615 1.23887 20.15055 -0.008476 -0.001426 0.007045 5.78811 1.23887 15.69287 0.008476 -0.001426 -0.007045 7.75145 0.36970 3.66300 0.001593 0.001435 -0.013734 0.28023 0.36970 8.26926 -0.001593 0.001435 0.013734 3.34652 3.23192 20.22484 -0.001593 -0.001435 0.013734 10.81774 3.23192 15.61858 0.001593 -0.001435 -0.013734 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6626283554 eV energy without entropy= -511.6626283554 energy(sigma->0) = -511.66262836 d Force = 0.6776646E-03[ 0.520E-03, 0.835E-03] d Energy = 0.8167672E-03-0.139E-03 d Force =-0.1002286E+01[-0.100E+01,-0.100E+01] d Ewald =-0.1308009E+01 0.306E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000817 1 .order -0.000793 -0.000970 -0.000616 (g-gl).g = 0.295E-02 g.g = 0.246E-02 gl.gl = 0.352E-02 g(Force) = 0.229E-02 g(Stress)= 0.168E-03 ortho = 0.312E-03 gamma = 0.83648 trial = 0.35691 opt step = 0.97934 (harmonic = 0.97934) maximal distance =0.00373871 next E = -511.663142 (d E = -0.00133) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3640893E-03 (-0.4449797E-01) number of electron 319.9999994 magnetization augmentation part 24.5104404 magnetization free energy = -0.505853762099E+03 energy without entropy= -0.505853762099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.5377226E-03 (-0.8266578E-03) number of electron 319.9999994 magnetization augmentation part 24.5076890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9222 0.9222 free energy = -0.505854299822E+03 energy without entropy= -0.505854299822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.8333957E-04 (-0.2028004E-04) number of electron 319.9999994 magnetization augmentation part 24.5077490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 0.9867 1.9970 free energy = -0.505854216482E+03 energy without entropy= -0.505854216482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2843947E-04 (-0.1587425E-04) number of electron 319.9999994 magnetization augmentation part 24.5079686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3601 2.3348 0.8727 0.8727 free energy = -0.505854188043E+03 energy without entropy= -0.505854188043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.1430806E-05 (-0.1881956E-05) number of electron 319.9999994 magnetization augmentation part 24.5079686 magnetization free energy = -0.505854186612E+03 energy without entropy= -0.505854186612E+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 -38.9662 2 -38.9662 3 -39.2998 4 -39.2998 5 -95.7106 6 -95.7106 7 -95.7106 8 -95.7106 9 -75.3894 10 -75.3894 11 -75.3894 12 -75.3894 13 -75.3095 14 -75.3095 15 -75.3095 16 -75.3095 17 -75.3158 18 -75.3158 19 -75.3158 20 -75.3158 21 -75.3616 22 -75.3616 23 -75.3616 24 -75.3616 25 -75.2697 26 -75.2697 27 -75.2697 28 -75.2697 29 -75.1258 30 -75.1258 31 -75.1258 32 -75.1258 33 -75.3491 34 -75.3491 35 -75.3491 36 -75.3491 37 -75.7377 38 -75.7377 39 -75.7377 40 -75.7377 41 -75.3577 42 -75.3577 43 -75.3577 44 -75.3577 45 -75.4731 46 -75.4731 47 -75.4731 48 -75.4731 49 -38.8612 50 -38.8612 51 -38.8612 52 -38.8612 53 -38.7862 54 -38.7862 55 -38.7862 56 -38.7862 57 -38.6018 58 -38.6018 59 -38.6018 60 -38.6018 61 -38.7590 62 -38.7590 63 -38.7590 64 -38.7590 65 -38.9926 66 -38.9926 67 -38.9926 68 -38.9926 69 -38.9463 70 -38.9463 71 -38.9463 72 -38.9463 73 -39.1231 74 -39.1231 75 -39.1231 76 -39.1231 77 -38.9340 78 -38.9340 79 -38.9340 80 -38.9340 81 -38.7847 82 -38.7847 83 -38.7847 84 -38.7847 85 -38.9042 86 -38.9042 87 -38.9042 88 -38.9042 89 -39.0447 90 -39.0447 91 -39.0447 92 -39.0447 93 -38.9486 94 -38.9486 95 -38.9486 96 -38.9486 E-fermi : -1.2620 XC(G=0): -8.3454 alpha+bet : -6.8003 Fermi energy: -1.2619825450 k-point 1 : 0.0000 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19.34991 0.008499 0.007235 -0.007744 8.10229 1.85906 7.10904 -0.000563 -0.010646 -0.004143 9.85383 1.85906 4.77785 0.000563 -0.010646 0.004143 2.98996 1.74295 16.78404 0.000563 0.010646 0.004143 1.23842 1.74295 19.11523 -0.000563 0.010646 -0.004143 3.03666 0.96939 7.20139 -0.011609 -0.000293 -0.009781 4.99146 0.96939 4.73322 0.011609 -0.000293 0.009781 8.05559 2.63262 16.69169 0.011609 0.000293 0.009781 6.10079 2.63262 19.15987 -0.011609 0.000293 -0.009781 1.83902 1.53762 6.30823 0.011202 0.000894 -0.004933 6.18911 1.53762 5.62638 -0.011202 0.000894 0.004933 9.25323 2.06438 17.58485 -0.011202 -0.000894 0.004933 4.90314 2.06438 18.26670 0.011202 -0.000894 -0.004933 2.72161 2.36291 3.73741 0.009636 0.009740 -0.002338 5.30651 2.36291 8.19720 -0.009636 0.009740 0.002338 8.37064 1.23910 20.15567 -0.009636 -0.009740 0.002338 5.78574 1.23910 15.69588 0.009636 -0.009740 -0.002338 7.74956 0.36999 3.66339 0.002003 -0.009330 -0.007910 0.27856 0.36999 8.27122 -0.002003 -0.009330 0.007910 3.34269 3.23202 20.22969 -0.002003 0.009330 0.007910 10.81369 3.23202 15.62186 0.002003 0.009330 -0.007910 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6633794344 eV energy without entropy= -511.6633794344 energy(sigma->0) = -511.66337943 d Force = 0.5540865E-03[ 0.201E-03, 0.907E-03] d Energy = 0.7510790E-03-0.197E-03 d Force =-0.1748870E+01[-0.175E+01,-0.175E+01] d Ewald =-0.2280255E+01 0.531E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1735388E-02 (-0.2309262E-01) number of electron 319.9999995 magnetization augmentation part 24.5132063 magnetization free energy = -0.505855923431E+03 energy without entropy= -0.505855923431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2364892E-03 (-0.4902792E-03) number of electron 319.9999995 magnetization augmentation part 24.5090772 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 1.2272 free energy = -0.505856159920E+03 energy without entropy= -0.505856159920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5994942E-04 (-0.2192180E-04) number of electron 319.9999995 magnetization augmentation part 24.5066547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5081 1.0343 1.9818 free energy = -0.505856099971E+03 energy without entropy= -0.505856099971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.8719901E-05 (-0.5547581E-05) number of electron 319.9999995 magnetization augmentation part 24.5066547 magnetization free energy = -0.505856091251E+03 energy without entropy= -0.505856091251E+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 -38.9702 2 -38.9702 3 -39.3033 4 -39.3033 5 -95.7133 6 -95.7133 7 -95.7133 8 -95.7133 9 -75.3886 10 -75.3886 11 -75.3886 12 -75.3886 13 -75.3094 14 -75.3094 15 -75.3094 16 -75.3094 17 -75.3184 18 -75.3184 19 -75.3184 20 -75.3184 21 -75.3606 22 -75.3606 23 -75.3606 24 -75.3606 25 -75.2742 26 -75.2742 27 -75.2742 28 -75.2742 29 -75.1294 30 -75.1294 31 -75.1294 32 -75.1294 33 -75.3520 34 -75.3520 35 -75.3520 36 -75.3520 37 -75.7395 38 -75.7395 39 -75.7395 40 -75.7395 41 -75.3614 42 -75.3614 43 -75.3614 44 -75.3614 45 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-.541E+01 -.402E+02 -.363E+02 0.596E+01 0.467E+02 0.409E+02 -.528E+00 -.646E+01 -.454E+01 -.502E-04 0.315E-03 0.629E-03 -.541E+01 0.402E+02 -.363E+02 0.596E+01 -.467E+02 0.409E+02 -.528E+00 0.646E+01 -.454E+01 -.502E-04 -.315E-03 0.629E-03 0.541E+01 0.402E+02 0.363E+02 -.596E+01 -.467E+02 -.409E+02 0.528E+00 0.646E+01 0.454E+01 0.502E-04 -.315E-03 -.629E-03 ----------------------------------------------------------------------------------------------- 0.187E-10 -.167E-10 -.226E-10 0.249E-13 0.639E-13 -.107E-12 0.877E-14 0.115E-13 -.533E-14 -.403E-11 0.595E-11 0.968E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 -1.90001 0.00000 11.98545 -0.000000 0.000000 -0.000000 4.01328 3.16383 5.96869 0.000000 -0.014712 -0.000000 7.07656 0.43863 17.93010 -0.000000 0.014712 0.000000 8.16676 3.21765 2.91095 0.003419 -0.006714 0.008069 9.78637 3.21765 8.97837 -0.003419 -0.006714 -0.008069 2.92308 0.38481 20.98785 -0.003419 0.006714 -0.008069 1.30347 0.38481 14.92043 0.003419 0.006714 0.008069 2.19745 0.68016 3.24146 -0.006776 0.000170 -0.006633 5.82911 0.68016 8.69592 0.006776 0.000170 0.006633 8.89239 2.92230 20.65733 0.006776 -0.000170 0.006633 5.26073 2.92230 15.20288 -0.006776 -0.000170 -0.006633 9.19410 3.17618 3.97791 0.005545 -0.002869 -0.006014 8.75903 3.17618 7.91141 -0.005545 -0.002869 0.006014 1.89574 0.42628 19.92089 -0.005545 0.002869 0.006014 2.33081 0.42628 15.98739 0.005545 0.002869 -0.006014 8.80276 3.53450 1.58822 0.009080 0.003731 -0.007645 9.15037 3.53450 10.30110 -0.009080 0.003731 0.007645 2.28708 0.06796 22.31058 -0.009080 -0.003731 0.007645 1.93947 0.06796 13.59770 0.009080 -0.003731 -0.007645 7.48470 1.89314 2.79358 -0.001637 0.003523 0.006773 10.46842 1.89314 9.09574 0.001637 0.003523 -0.006773 3.60513 1.70933 21.10522 0.001637 -0.003523 -0.006773 0.62141 1.70933 14.80306 -0.001637 -0.003523 0.006773 10.64245 1.58743 1.04813 0.012318 -0.008088 0.010476 7.31068 1.58743 10.84118 -0.012318 -0.008088 -0.010476 0.44739 2.01503 22.85066 -0.012318 0.008088 -0.010476 3.77916 2.01503 13.05761 0.012318 0.008088 0.010476 5.03431 2.37005 1.63584 -0.003192 -0.001639 0.001687 2.99225 2.37005 10.30154 0.003192 -0.001639 -0.001687 6.05553 1.23241 22.26296 0.003192 0.001639 -0.001687 8.09759 1.23241 13.59725 -0.003192 0.001639 0.001687 7.95627 0.39687 0.46142 0.009454 0.012507 -0.015362 0.07029 0.39687 11.47596 -0.009454 0.012507 0.015362 3.13357 3.20559 23.43738 -0.009454 -0.012507 0.015362 11.01954 3.20559 12.42283 0.009454 -0.012507 -0.015362 7.67603 1.05986 6.68996 -0.000905 -0.004762 0.000082 10.27709 1.05986 5.19936 0.000905 -0.004762 -0.000082 3.41380 2.54261 17.20884 0.000905 0.004762 -0.000082 0.81274 2.54261 18.69944 -0.000905 0.004762 0.000082 2.69862 1.77003 6.72873 0.019158 -0.001191 0.010897 5.32794 1.77003 5.20865 -0.019158 -0.001191 -0.010897 8.39122 1.83243 17.17007 -0.019158 0.001191 -0.010897 5.76190 1.83243 18.69014 0.019158 0.001191 0.010897 12.77629 3.18008 4.22407 -0.002882 0.000430 -0.004742 5.17684 3.18008 7.66525 0.002882 0.000430 0.004742 -1.68645 0.42239 19.67473 0.002882 -0.000430 0.004742 5.91300 0.42239 16.23355 -0.002882 -0.000430 -0.004742 11.16678 1.35712 1.85127 0.010013 -0.003311 -0.007626 6.78635 1.35712 10.03805 -0.010013 -0.003311 0.007626 -0.07694 2.24534 22.04753 -0.010013 0.003311 0.007626 4.30349 2.24534 13.86075 0.010013 0.003311 -0.007626 10.03204 2.33074 1.27606 -0.010216 0.014806 -0.005598 7.92109 2.33074 10.61326 0.010216 0.014806 0.005598 1.05780 1.27173 22.62274 0.010216 -0.014806 0.005598 3.16875 1.27173 13.28554 -0.010216 -0.014806 -0.005598 4.54887 1.51054 1.56422 -0.013379 0.009090 -0.002884 3.47769 1.51054 10.37316 0.013379 0.009090 0.002884 6.54097 2.09192 22.33458 0.013379 -0.009090 0.002884 7.61214 2.09192 13.52563 -0.013379 -0.009090 -0.002884 5.85602 2.18019 2.14469 0.005068 0.006327 0.014202 2.17054 2.18019 9.79269 -0.005068 0.006327 -0.014202 5.23381 1.42227 21.75411 -0.005068 -0.006327 -0.014202 8.91930 1.42227 14.10610 0.005068 -0.006327 0.014202 7.69604 0.98586 1.20286 -0.007896 0.001774 -0.003868 0.33052 0.98586 10.73452 0.007896 0.001774 0.003868 3.39380 2.61660 22.69594 0.007896 -0.001774 0.003868 10.75932 2.61660 13.16427 -0.007896 -0.001774 -0.003868 3.39377 0.26171 23.82851 -0.011842 0.007402 -0.004220 0.83278 0.26171 12.07976 0.011842 0.007402 0.004220 7.69607 3.34075 0.07028 0.011842 -0.007402 0.004220 10.25706 3.34075 11.81903 -0.011842 -0.007402 -0.004220 7.07111 0.70888 7.39323 -0.006302 -0.014220 0.007300 0.95545 0.70888 4.54415 0.006302 -0.014220 -0.007300 4.01872 2.89359 16.50557 0.006302 0.014220 -0.007300 10.13439 2.89359 19.35464 -0.006302 0.014220 0.007300 8.10109 1.85830 7.11114 0.010524 0.011868 0.005793 9.85203 1.85830 4.77817 -0.010524 0.011868 -0.005793 2.98874 1.74416 16.78765 -0.010524 -0.011868 -0.005793 1.23780 1.74416 19.12062 0.010524 -0.011868 0.005793 3.03524 0.96959 7.20232 -0.020052 0.007954 -0.016383 4.99132 0.96959 4.73506 0.020052 0.007954 0.016383 8.05460 2.63288 16.69648 0.020052 -0.007954 0.016383 6.09852 2.63288 19.16373 -0.020052 -0.007954 -0.016383 1.83820 1.53854 6.30820 -0.019390 -0.011722 -0.017750 6.18836 1.53854 5.62918 0.019390 -0.011722 0.017750 9.25164 2.06392 17.59059 0.019390 0.011722 0.017750 4.90147 2.06392 18.26962 -0.019390 0.011722 -0.017750 2.72191 2.36338 3.73785 0.008299 0.009362 -0.003231 5.30465 2.36338 8.19953 -0.008299 0.009362 0.003231 8.36793 1.23908 20.16095 -0.008299 -0.009362 0.003231 5.78518 1.23908 15.69926 0.008299 -0.009362 -0.003231 7.74879 0.36997 3.66403 0.001485 -0.002663 -0.013243 0.27777 0.36997 8.27335 -0.001485 -0.002663 0.013243 3.34105 3.23249 20.23477 -0.001485 0.002663 0.013243 10.81206 3.23249 15.62544 0.001485 0.002663 -0.013243 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6643148236 eV energy without entropy= -511.6643148236 energy(sigma->0) = -511.66431482 d Force = 0.8190877E-03[ 0.296E-03, 0.134E-02] d Energy = 0.9353892E-03-0.116E-03 d Force = 0.1307045E+01[ 0.130E+01, 0.131E+01] d Ewald = 0.4216503E+00 0.885E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000935 1 .order -0.000900 -0.001442 -0.000357 (g-gl).g = 0.195E-02 g.g = 0.266E-02 gl.gl = 0.246E-02 g(Force) = 0.253E-02 g(Stress)= 0.125E-03 ortho = 0.427E-03 gamma = 0.79213 trial = 0.48140 opt step = 0.63997 (harmonic = 0.63997) maximal distance =0.00230120 next E = -511.664338 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) :-0.3698004E-03 (-0.2510370E-02) number of electron 319.9999995 magnetization augmentation part 24.5090606 magnetization free energy = -0.505856469771E+03 energy without entropy= -0.505856469771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2696953E-04 (-0.5388439E-04) number of electron 319.9999995 magnetization augmentation part 24.5077638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2291 1.2291 free energy = -0.505856496741E+03 energy without entropy= -0.505856496741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) : 0.6066490E-05 (-0.2080654E-05) number of electron 319.9999995 magnetization augmentation part 24.5077638 magnetization free energy = -0.505856490674E+03 energy without entropy= -0.505856490674E+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 -38.9716 2 -38.9716 3 -39.3043 4 -39.3043 5 -95.7134 6 -95.7134 7 -95.7134 8 -95.7134 9 -75.3874 10 -75.3874 11 -75.3874 12 -75.3874 13 -75.3093 14 -75.3093 15 -75.3093 16 -75.3093 17 -75.3201 18 -75.3201 19 -75.3201 20 -75.3201 21 -75.3602 22 -75.3602 23 -75.3602 24 -75.3602 25 -75.2758 26 -75.2758 27 -75.2758 28 -75.2758 29 -75.1310 30 -75.1310 31 -75.1310 32 -75.1310 33 -75.3518 34 -75.3518 35 -75.3518 36 -75.3518 37 -75.7390 38 -75.7390 39 -75.7390 40 -75.7390 41 -75.3622 42 -75.3622 43 -75.3622 44 -75.3622 45 -75.4734 46 -75.4734 47 -75.4734 48 -75.4734 49 -38.8617 50 -38.8617 51 -38.8617 52 -38.8617 53 -38.8025 54 -38.8025 55 -38.8025 56 -38.8025 57 -38.6088 58 -38.6088 59 -38.6088 60 -38.6088 61 -38.7651 62 -38.7651 63 -38.7651 64 -38.7651 65 -39.0029 66 -39.0029 67 -39.0029 68 -39.0029 69 -38.9551 70 -38.9551 71 -38.9551 72 -38.9551 73 -39.1334 74 -39.1334 75 -39.1334 76 -39.1334 77 -38.9447 78 -38.9447 79 -38.9447 80 -38.9447 81 -38.7830 82 -38.7830 83 -38.7830 84 -38.7830 85 -38.9203 86 -38.9203 87 -38.9203 88 -38.9203 89 -39.0451 90 -39.0451 91 -39.0451 92 -39.0451 93 -38.9514 94 -38.9514 95 -38.9514 96 -38.9514 E-fermi : -1.2557 XC(G=0): -8.3440 alpha+bet : -6.7981 Fermi energy: -1.2557492291 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0899 2.00000 2 -24.0888 2.00000 3 -24.0875 2.00000 4 -24.0864 2.00000 5 -20.6224 2.00000 6 -20.6155 2.00000 7 -20.4344 2.00000 8 -20.4058 2.00000 9 -20.3161 2.00000 10 -20.2965 2.00000 11 -20.1811 2.00000 12 -20.1768 2.00000 13 -20.1555 2.00000 14 -20.1406 2.00000 15 -20.1393 2.00000 16 -20.1157 2.00000 17 -20.0536 2.00000 18 -20.0510 2.00000 19 -20.0490 2.00000 20 -20.0137 2.00000 21 -20.0033 2.00000 22 -19.9760 2.00000 23 -19.9736 2.00000 24 -19.9462 2.00000 25 -19.9290 2.00000 26 -19.9191 2.00000 27 -19.8389 2.00000 28 -19.8285 2.00000 29 -19.7972 2.00000 30 -19.7898 2.00000 31 -19.7854 2.00000 32 -19.7710 2.00000 33 -19.7130 2.00000 34 -19.7085 2.00000 35 -19.7081 2.00000 36 -19.7044 2.00000 37 -19.6695 2.00000 38 -19.6468 2.00000 39 -19.6252 2.00000 40 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2.00000 93 -4.7981 2.00000 94 -4.7948 2.00000 95 -4.7413 2.00000 96 -4.7201 2.00000 97 -4.6532 2.00000 98 -4.6429 2.00000 99 -4.6225 2.00000 100 -4.5059 2.00000 101 -4.4953 2.00000 102 -4.4629 2.00000 103 -4.3555 2.00000 104 -4.3340 2.00000 105 -3.8527 2.00000 106 -3.8164 2.00000 107 -3.7878 2.00000 108 -3.7814 2.00000 109 -3.7647 2.00000 110 -3.7265 2.00000 111 -3.7127 2.00000 112 -3.7021 2.00000 113 -3.6189 2.00000 114 -3.5955 2.00000 115 -3.5427 2.00000 116 -3.4905 2.00000 117 -3.4306 2.00000 118 -3.4144 2.00000 119 -3.4102 2.00000 120 -3.4010 2.00000 121 -3.3780 2.00000 122 -3.3684 2.00000 123 -3.3552 2.00000 124 -3.3548 2.00000 125 -3.1108 2.00000 126 -3.1093 2.00000 127 -3.0958 2.00000 128 -3.0868 2.00000 129 -2.8390 2.00000 130 -2.8368 2.00000 131 -2.4529 2.00000 132 -2.4429 2.00000 133 -2.4196 2.00000 134 -2.3956 2.00000 135 -2.3831 2.00000 136 -2.3623 2.00000 137 -2.2813 2.00000 138 -2.2413 2.00000 139 -2.1961 2.00000 140 -2.1934 2.00000 141 -2.1768 2.00000 142 -2.0852 2.00000 143 -2.0783 2.00000 144 -2.0137 2.00000 145 -1.8260 2.00000 146 -1.8237 2.00000 147 -1.8138 2.00000 148 -1.7896 2.00000 149 -1.7468 2.00000 150 -1.7409 2.00000 151 -1.7376 2.00000 152 -1.7223 2.00000 153 -1.7194 2.00000 154 -1.7157 2.00000 155 -1.7153 2.00000 156 -1.7031 2.00000 157 -1.6676 2.00000 158 -1.6126 2.00000 159 -1.5563 2.00000 160 -1.5304 2.00000 161 3.8641 0.00000 162 4.2996 0.00000 163 4.3391 0.00000 164 5.1699 0.00000 165 5.7401 0.00000 166 6.3627 0.00000 167 6.8143 0.00000 168 6.8837 0.00000 169 6.8928 0.00000 170 7.0840 0.00000 171 7.1047 0.00000 172 7.1889 0.00000 173 7.1958 0.00000 174 7.2314 0.00000 175 7.2975 0.00000 176 7.3188 0.00000 177 7.4249 0.00000 178 7.4379 0.00000 179 7.5975 0.00000 180 7.8138 0.00000 181 7.8232 0.00000 182 7.9315 0.00000 183 7.9899 0.00000 184 8.0563 0.00000 185 8.1673 0.00000 186 8.1794 0.00000 187 8.2498 0.00000 188 8.3381 0.00000 189 8.5021 0.00000 190 8.5424 0.00000 191 8.5779 0.00000 192 8.6604 0.00000 193 8.6728 0.00000 194 8.6976 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2798123E-02 (-0.1893653E-01) number of electron 319.9999995 magnetization augmentation part 24.5109825 magnetization free energy = -0.505859294864E+03 energy without entropy= -0.505859294864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.1037149E-03 (-0.3915619E-03) number of electron 319.9999995 magnetization augmentation part 24.5046992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3021 1.3021 free energy = -0.505859398579E+03 energy without entropy= -0.505859398579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4387537E-04 (-0.1830839E-04) number of electron 319.9999995 magnetization augmentation part 24.5023051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 1.0433 2.0220 free energy = -0.505859354704E+03 energy without entropy= -0.505859354704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.6123191E-05 (-0.3776863E-05) number of electron 319.9999995 magnetization augmentation part 24.5023051 magnetization free energy = -0.505859348581E+03 energy without entropy= -0.505859348581E+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 -38.9741 2 -38.9741 3 -39.3086 4 -39.3086 5 -95.7154 6 -95.7154 7 -95.7154 8 -95.7154 9 -75.3864 10 -75.3864 11 -75.3864 12 -75.3864 13 -75.3127 14 -75.3127 15 -75.3127 16 -75.3127 17 -75.3194 18 -75.3194 19 -75.3194 20 -75.3194 21 -75.3630 22 -75.3630 23 -75.3630 24 -75.3630 25 -75.2767 26 -75.2767 27 -75.2767 28 -75.2767 29 -75.1323 30 -75.1323 31 -75.1323 32 -75.1323 33 -75.3541 34 -75.3541 35 -75.3541 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0.000000 -1.89995 0.00000 11.98996 0.000000 -0.000000 -0.000000 4.01256 3.16205 5.97084 -0.000000 0.007274 0.000000 7.07515 0.44118 17.93667 0.000000 -0.007274 -0.000000 8.16622 3.21800 2.91174 -0.006370 0.008187 -0.001586 9.78398 3.21800 8.98168 0.006370 0.008187 0.001586 2.92149 0.38523 20.99578 0.006370 -0.008187 0.001586 1.30373 0.38523 14.92583 -0.006370 -0.008187 -0.001586 2.19746 0.68050 3.24257 0.012745 -0.020811 -0.015912 5.82766 0.68050 8.69911 -0.012745 -0.020811 0.015912 8.89025 2.92272 20.66494 -0.012745 0.020811 0.015912 5.26005 2.92272 15.20840 0.012745 0.020811 -0.015912 9.19367 3.17698 3.97931 -0.010149 -0.008834 -0.028628 8.75653 3.17698 7.91410 0.010149 -0.008834 0.028628 1.89405 0.42624 19.92820 0.010149 0.008834 0.028628 2.33118 0.42624 15.99341 -0.010149 0.008834 -0.028628 8.80234 3.53518 1.58789 -0.007666 -0.010842 0.032403 9.14786 3.53518 10.30552 0.007666 -0.010842 -0.032403 2.28537 0.06804 22.31962 0.007666 0.010842 -0.032403 1.93985 0.06804 13.60199 -0.007666 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17.21453 -0.003983 0.008334 0.006812 0.81238 2.54337 18.70708 0.003983 0.008334 -0.006812 2.69732 1.77034 6.73012 -0.016870 0.010596 -0.013938 5.32781 1.77034 5.21157 0.016870 0.010596 0.013938 8.39039 1.83289 17.17739 0.016870 -0.010596 0.013938 5.75991 1.83289 18.69595 -0.016870 -0.010596 -0.013938 12.77516 3.18077 4.22469 -0.000411 0.006733 0.003784 5.17504 3.18077 7.66873 0.000411 0.006733 -0.003784 -1.68745 0.42245 19.68283 0.000411 -0.006733 -0.003784 5.91267 0.42245 16.23879 -0.000411 -0.006733 0.003784 11.16513 1.35689 1.85082 0.017049 -0.004554 0.003701 6.78507 1.35689 10.04259 -0.017049 -0.004554 -0.003701 -0.07742 2.24633 22.05669 -0.017049 0.004554 -0.003701 4.30264 2.24633 13.86492 0.017049 0.004554 0.003701 10.03077 2.33082 1.27514 -0.003864 0.009391 -0.005326 7.91943 2.33082 10.61827 0.003864 0.009391 0.005326 1.05694 1.27240 22.63237 0.003864 -0.009391 0.005326 3.16828 1.27240 13.28924 -0.003864 -0.009391 -0.005326 4.54703 1.51210 1.56420 -0.013758 0.000557 -0.000439 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0.013722 0.011844 8.10036 1.85790 7.11459 0.008831 0.011515 0.004788 9.84983 1.85790 4.77882 -0.008831 0.011515 -0.004788 2.98735 1.74533 16.79292 -0.008831 -0.011515 -0.004788 1.23788 1.74533 19.12869 0.008831 -0.011515 0.004788 3.03313 0.97014 7.20346 -0.014420 -0.011435 -0.004786 4.99199 0.97014 4.73823 0.014420 -0.011435 0.004786 8.05458 2.63308 16.70405 0.014420 0.011435 0.004786 6.09572 2.63308 19.16929 -0.014420 0.011435 -0.004786 1.83664 1.53941 6.30798 0.005471 -0.007751 -0.004101 6.18848 1.53941 5.63371 -0.005471 -0.007751 0.004101 9.25107 2.06381 17.59954 -0.005471 0.007751 0.004101 4.89923 2.06381 18.27380 0.005471 0.007751 -0.004101 2.72266 2.36432 3.73856 0.005659 0.001540 -0.008172 5.30246 2.36432 8.20313 -0.005659 0.001540 0.008172 8.36505 1.23890 20.16895 -0.005659 -0.001540 0.008172 5.78525 1.23890 15.70439 0.005659 -0.001540 -0.008172 7.74818 0.36996 3.66483 0.002013 -0.002665 -0.011880 0.27695 0.36996 8.27686 -0.002013 -0.002665 0.011880 3.33953 3.23326 20.24268 -0.002013 0.002665 0.011880 10.81077 3.23326 15.63065 0.002013 0.002665 -0.011880 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6651134736 eV energy without entropy= -511.6651134736 energy(sigma->0) = -511.66511347 d Force = 0.6665853E-03[ 0.308E-03, 0.103E-02] d Energy = 0.7173053E-03-0.507E-04 d Force = 0.1527079E+01[ 0.153E+01, 0.153E+01] d Ewald = 0.2800188E+00 0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000717 1 .order -0.000695 -0.001096 -0.000295 (g-gl).g = 0.237E-02 g.g = 0.202E-02 gl.gl = 0.266E-02 g(Force) = 0.196E-02 g(Stress)= 0.527E-04 ortho = 0.138E-03 gamma = 0.89313 trial = 0.51213 opt step = 0.70044 (harmonic = 0.70044) maximal distance =0.00277607 next E = -511.665145 (d E = -0.00075) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.8398621E-03 (-0.2571720E-02) number of electron 319.9999995 magnetization augmentation part 24.5047027 magnetization free energy = -0.505860194566E+03 energy without entropy= -0.505860194566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.1603296E-04 (-0.5389835E-04) number of electron 319.9999995 magnetization augmentation part 24.5024043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2812 1.2812 free energy = -0.505860210599E+03 energy without entropy= -0.505860210599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.5433179E-05 (-0.2155711E-05) number of electron 319.9999995 magnetization augmentation part 24.5024043 magnetization free energy = -0.505860205166E+03 energy without entropy= -0.505860205166E+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 -38.9747 2 -38.9747 3 -39.3103 4 -39.3103 5 -95.7167 6 -95.7167 7 -95.7167 8 -95.7167 9 -75.3852 10 -75.3852 11 -75.3852 12 -75.3852 13 -75.3141 14 -75.3141 15 -75.3141 16 -75.3141 17 -75.3202 18 -75.3202 19 -75.3202 20 -75.3202 21 -75.3640 22 -75.3640 23 -75.3640 24 -75.3640 25 -75.2765 26 -75.2765 27 -75.2765 28 -75.2765 29 -75.1331 30 -75.1331 31 -75.1331 32 -75.1331 33 -75.3535 34 -75.3535 35 -75.3535 36 -75.3535 37 -75.7419 38 -75.7419 39 -75.7419 40 -75.7419 41 -75.3695 42 -75.3695 43 -75.3695 44 -75.3695 45 -75.4762 46 -75.4762 47 -75.4762 48 -75.4762 49 -38.8689 50 -38.8689 51 -38.8689 52 -38.8689 53 -38.7952 54 -38.7952 55 -38.7952 56 -38.7952 57 -38.6128 58 -38.6128 59 -38.6128 60 -38.6128 61 -38.7627 62 -38.7626 63 -38.7627 64 -38.7626 65 -39.0039 66 -39.0039 67 -39.0039 68 -39.0039 69 -38.9532 70 -38.9531 71 -38.9532 72 -38.9531 73 -39.1348 74 -39.1348 75 -39.1348 76 -39.1348 77 -38.9422 78 -38.9422 79 -38.9422 80 -38.9422 81 -38.8015 82 -38.8015 83 -38.8015 84 -38.8015 85 -38.9081 86 -38.9081 87 -38.9081 88 -38.9081 89 -39.0498 90 -39.0499 91 -39.0498 92 -39.0499 93 -38.9527 94 -38.9527 95 -38.9527 96 -38.9527 E-fermi : -1.2542 XC(G=0): -8.3424 alpha+bet : -6.7948 Fermi energy: -1.2541853222 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0806 2.00000 2 -24.0795 2.00000 3 -24.0782 2.00000 4 -24.0771 2.00000 5 -20.6229 2.00000 6 -20.6160 2.00000 7 -20.4339 2.00000 8 -20.4055 2.00000 9 -20.3162 2.00000 10 -20.2970 2.00000 11 -20.1824 2.00000 12 -20.1780 2.00000 13 -20.1569 2.00000 14 -20.1407 2.00000 15 -20.1397 2.00000 16 -20.1142 2.00000 17 -20.0508 2.00000 18 -20.0495 2.00000 19 -20.0486 2.00000 20 -20.0151 2.00000 21 -20.0059 2.00000 22 -19.9780 2.00000 23 -19.9708 2.00000 24 -19.9463 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-.467E+02 0.408E+02 -.530E+00 0.646E+01 -.454E+01 -.457E-05 0.607E-04 -.891E-03 0.544E+01 0.403E+02 0.363E+02 -.598E+01 -.467E+02 -.408E+02 0.530E+00 0.646E+01 0.454E+01 0.456E-05 0.607E-04 0.891E-03 ----------------------------------------------------------------------------------------------- -.748E-10 -.664E-10 0.503E-10 -.497E-13 0.711E-13 -.561E-12 0.766E-14 -.346E-13 0.151E-13 -.401E-11 -.104E-11 0.279E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 -1.89991 0.00000 11.99125 -0.000000 0.000000 -0.000000 4.01239 3.16155 5.97147 -0.000000 0.013452 0.000000 7.07483 0.44190 17.93856 0.000000 -0.013452 -0.000000 8.16611 3.21808 2.91201 -0.009173 0.014359 -0.006869 9.78337 3.21808 8.98261 0.009173 0.014359 0.006869 2.92111 0.38536 20.99801 0.009173 -0.014359 0.006869 1.30385 0.38536 14.92741 -0.009173 -0.014359 -0.006869 2.19747 0.68059 3.24287 0.018749 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-0.001506 0.33074 0.98727 10.74125 0.010110 0.002051 0.001506 3.39317 2.61618 22.70834 0.010110 -0.002051 0.001506 10.75648 2.61618 13.16878 -0.010110 -0.002051 -0.001506 3.39226 0.26370 23.83836 -0.010188 0.007420 -0.001239 0.83270 0.26370 12.08707 0.010188 0.007420 0.001239 7.69496 3.33975 0.07167 0.010188 -0.007420 0.001239 10.25452 3.33975 11.82296 -0.010188 -0.007420 -0.001239 7.07078 0.70766 7.39728 -0.010968 -0.012716 0.011830 0.95400 0.70766 4.54566 0.010968 -0.012716 -0.011830 4.01644 2.89578 16.51275 0.010968 0.012716 -0.011830 10.13322 2.89578 19.36437 -0.010968 0.012716 0.011830 8.10024 1.85784 7.11561 0.006935 0.008827 0.003331 9.84924 1.85784 4.77902 -0.006935 0.008827 -0.003331 2.98698 1.74560 16.79442 -0.006935 -0.008827 -0.003331 1.23798 1.74560 19.13101 0.006935 -0.008827 0.003331 3.03253 0.97032 7.20377 -0.011313 -0.019557 0.000340 4.99225 0.97032 4.73917 0.011313 -0.019557 -0.000340 8.05469 2.63312 16.70626 0.011313 0.019557 -0.000340 6.09497 2.63312 19.17086 -0.011313 0.019557 0.000340 1.83617 1.53962 6.30790 0.018203 -0.004899 0.002422 6.18861 1.53962 5.63504 -0.018203 -0.004899 -0.002422 9.25105 2.06383 17.60213 -0.018203 0.004899 -0.002422 4.89861 2.06383 18.27499 0.018203 0.004899 0.002422 2.72290 2.36461 3.73877 0.004853 -0.001322 -0.010064 5.30188 2.36461 8.20417 -0.004853 -0.001322 0.010064 8.36432 1.23884 20.17126 -0.004853 0.001322 0.010064 5.78534 1.23884 15.70586 0.004853 0.001322 -0.010064 7.74805 0.36996 3.66505 0.002279 -0.003426 -0.010945 0.27674 0.36996 8.27789 -0.002279 -0.003426 0.010945 3.33917 3.23349 20.24498 -0.002279 0.003426 0.010945 10.81048 3.23349 15.63214 0.002279 0.003426 -0.010945 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6651843047 eV energy without entropy= -511.6651843047 energy(sigma->0) = -511.66518430 d Force = 0.7223382E-04[ 0.313E-04, 0.113E-03] d Energy = 0.7083103E-04 0.140E-05 d Force = 0.5608992E+00[ 0.561E+00, 0.561E+00] d Ewald = 0.1025729E+00 0.458E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1489401E-02 (-0.1388208E-01) number of electron 319.9999995 magnetization augmentation part 24.5044463 magnetization free energy = -0.505861700000E+03 energy without entropy= -0.505861700000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1582222E-03 (-0.2713635E-03) number of electron 319.9999995 magnetization augmentation part 24.5012439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9362 0.9362 free energy = -0.505861858222E+03 energy without entropy= -0.505861858222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2661958E-04 (-0.5807944E-05) number of electron 319.9999995 magnetization augmentation part 24.5011953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 1.0009 1.9494 free energy = -0.505861831602E+03 energy without entropy= -0.505861831602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8366769E-05 (-0.3909515E-05) number of electron 319.9999995 magnetization augmentation part 24.5011953 magnetization free energy = -0.505861823235E+03 energy without entropy= -0.505861823235E+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 -38.9749 2 -38.9749 3 -39.3122 4 -39.3122 5 -95.7146 6 -95.7146 7 -95.7146 8 -95.7146 9 -75.3863 10 -75.3863 11 -75.3863 12 -75.3863 13 -75.3138 14 -75.3138 15 -75.3138 16 -75.3138 17 -75.3191 18 -75.3191 19 -75.3191 20 -75.3191 21 -75.3631 22 -75.3631 23 -75.3631 24 -75.3631 25 -75.2764 26 -75.2764 27 -75.2764 28 -75.2764 29 -75.1337 30 -75.1337 31 -75.1337 32 -75.1337 33 -75.3551 34 -75.3551 35 -75.3551 36 -75.3551 37 -75.7417 38 -75.7417 39 -75.7417 40 -75.7417 41 -75.3734 42 -75.3734 43 -75.3734 44 -75.3734 45 -75.4786 46 -75.4786 47 -75.4786 48 -75.4786 49 -38.8681 50 -38.8681 51 -38.8681 52 -38.8681 53 -38.7929 54 -38.7928 55 -38.7929 56 -38.7928 57 -38.6116 58 -38.6117 59 -38.6116 60 -38.6117 61 -38.7646 62 -38.7646 63 -38.7646 64 -38.7646 65 -39.0029 66 -39.0029 67 -39.0029 68 -39.0029 69 -38.9521 70 -38.9521 71 -38.9521 72 -38.9521 73 -39.1315 74 -39.1315 75 -39.1315 76 -39.1315 77 -38.9370 78 -38.9370 79 -38.9370 80 -38.9370 81 -38.8039 82 -38.8039 83 -38.8039 84 -38.8039 85 -38.9101 86 -38.9101 87 -38.9101 88 -38.9101 89 -39.0505 90 -39.0505 91 -39.0505 92 -39.0505 93 -38.9537 94 -38.9537 95 -38.9537 96 -38.9537 E-fermi : -1.2569 XC(G=0): -8.3417 alpha+bet : -6.7939 Fermi energy: -1.2569103903 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0832 2.00000 2 -24.0820 2.00000 3 -24.0807 2.00000 4 -24.0796 2.00000 5 -20.6213 2.00000 6 -20.6144 2.00000 7 -20.4317 2.00000 8 -20.4025 2.00000 9 -20.3161 2.00000 10 -20.2960 2.00000 11 -20.1832 2.00000 12 -20.1785 2.00000 13 -20.1579 2.00000 14 -20.1410 2.00000 15 -20.1401 2.00000 16 -20.1140 2.00000 17 -20.0517 2.00000 18 -20.0502 2.00000 19 -20.0494 2.00000 20 -20.0149 2.00000 21 -20.0073 2.00000 22 -19.9786 2.00000 23 -19.9723 2.00000 24 -19.9460 2.00000 25 -19.9294 2.00000 26 -19.9194 2.00000 27 -19.8385 2.00000 28 -19.8279 2.00000 29 -19.7967 2.00000 30 -19.7900 2.00000 31 -19.7855 2.00000 32 -19.7726 2.00000 33 -19.7100 2.00000 34 -19.7091 2.00000 35 -19.7087 2.00000 36 -19.7020 2.00000 37 -19.6691 2.00000 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2.00000 141 -2.1799 2.00000 142 -2.0886 2.00000 143 -2.0835 2.00000 144 -2.0195 2.00000 145 -1.8292 2.00000 146 -1.8259 2.00000 147 -1.8161 2.00000 148 -1.7934 2.00000 149 -1.7475 2.00000 150 -1.7415 2.00000 151 -1.7396 2.00000 152 -1.7243 2.00000 153 -1.7211 2.00000 154 -1.7170 2.00000 155 -1.7162 2.00000 156 -1.7059 2.00000 157 -1.6694 2.00000 158 -1.6154 2.00000 159 -1.5581 2.00000 160 -1.5325 2.00000 161 3.8565 0.00000 162 4.2913 0.00000 163 4.3322 0.00000 164 5.1632 0.00000 165 5.7312 0.00000 166 6.3563 0.00000 167 6.8075 0.00000 168 6.8753 0.00000 169 6.8849 0.00000 170 7.0749 0.00000 171 7.0951 0.00000 172 7.1816 0.00000 173 7.1854 0.00000 174 7.2215 0.00000 175 7.2914 0.00000 176 7.3114 0.00000 177 7.4143 0.00000 178 7.4328 0.00000 179 7.5844 0.00000 180 7.8033 0.00000 181 7.8075 0.00000 182 7.9204 0.00000 183 7.9793 0.00000 184 8.0502 0.00000 185 8.1565 0.00000 186 8.1712 0.00000 187 8.2420 0.00000 188 8.3295 0.00000 189 8.4935 0.00000 190 8.5323 0.00000 191 8.5723 0.00000 192 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-0.004508 -0.000972 0.007140 5.78536 1.23872 15.70804 0.004508 -0.000972 -0.007140 7.74736 0.36990 3.66525 0.003072 -0.002540 -0.008758 0.27636 0.36990 8.27973 -0.003072 -0.002540 0.008758 3.33842 3.23395 20.24886 -0.003072 0.002540 0.008758 10.80942 3.23395 15.63437 0.003072 0.002540 -0.008758 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6659082218 eV energy without entropy= -511.6659082218 energy(sigma->0) = -511.66590822 d Force = 0.6965356E-03[ 0.575E-03, 0.818E-03] d Energy = 0.7239171E-03-0.274E-04 d Force =-0.1020296E+01[-0.102E+01,-0.102E+01] d Ewald =-0.1482738E+01 0.462E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000724 1 .order -0.000692 -0.000827 -0.000557 (g-gl).g = 0.258E-02 g.g = 0.277E-02 gl.gl = 0.202E-02 g(Force) = 0.262E-02 g(Stress)= 0.144E-03 ortho = 0.764E-04 gamma = 1.27957 trial = 0.28875 opt step = 0.88493 (harmonic = 0.88493) maximal distance =0.00438441 next E = -511.666451 (d E = -0.00127) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2070101E-02 (-0.5941193E-01) number of electron 319.9999995 magnetization augmentation part 24.5069600 magnetization free energy = -0.505863901703E+03 energy without entropy= -0.505863901703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.6952655E-03 (-0.1174038E-02) number of electron 319.9999995 magnetization augmentation part 24.5001142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 0.9284 free energy = -0.505864596969E+03 energy without entropy= -0.505864596969E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.1135293E-03 (-0.2413826E-04) number of electron 319.9999995 magnetization augmentation part 24.4999736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 1.0019 1.9424 free energy = -0.505864483440E+03 energy without entropy= -0.505864483440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3430455E-04 (-0.1689555E-04) number of electron 319.9999995 magnetization augmentation part 24.5008887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 2.3127 0.9152 0.9152 free energy = -0.505864449135E+03 energy without entropy= -0.505864449135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2437482E-06 (-0.2687521E-05) number of electron 319.9999995 magnetization augmentation part 24.5008887 magnetization free energy = -0.505864449379E+03 energy without entropy= -0.505864449379E+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 -38.9762 2 -38.9762 3 -39.3154 4 -39.3154 5 -95.7126 6 -95.7126 7 -95.7126 8 -95.7126 9 -75.3865 10 -75.3865 11 -75.3865 12 -75.3865 13 -75.3128 14 -75.3128 15 -75.3128 16 -75.3128 17 -75.3185 18 -75.3185 19 -75.3185 20 -75.3185 21 -75.3602 22 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3.33686 3.23491 20.25686 -0.004860 0.000796 0.004206 10.80724 3.23491 15.63899 0.004860 0.000796 -0.004206 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6666928587 eV energy without entropy= -511.6666928587 energy(sigma->0) = -511.66669286 d Force = 0.7937103E-03[ 0.401E-03, 0.119E-02] d Energy = 0.7846369E-03 0.907E-05 d Force =-0.2110389E+01[-0.211E+01,-0.211E+01] d Ewald =-0.3063849E+01 0.953E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6577406E-03 (-0.2673168E-01) number of electron 319.9999996 magnetization augmentation part 24.5044288 magnetization free energy = -0.505863791394E+03 energy without entropy= -0.505863791394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.4737652E-03 (-0.5528191E-03) number of electron 319.9999996 magnetization augmentation part 24.5051132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1097 1.1097 free energy = -0.505864265160E+03 energy without entropy= -0.505864265160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4538855E-04 (-0.9478697E-05) number of electron 319.9999996 magnetization augmentation part 24.5061418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 1.0199 2.0691 free energy = -0.505864219771E+03 energy without entropy= -0.505864219771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1051389E-04 (-0.5580508E-05) number of electron 319.9999996 magnetization augmentation part 24.5061731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4736 2.3877 1.0165 1.0165 free energy = -0.505864209257E+03 energy without entropy= -0.505864209257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1442022E-06 (-0.7949761E-06) number of electron 319.9999996 magnetization augmentation part 24.5061731 magnetization free energy = -0.505864209401E+03 energy without entropy= -0.505864209401E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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----------------------------------------------------------------------------------------------- -.244E-10 0.146E-10 0.215E-09 0.238E-12 0.142E-13 0.256E-12 -.755E-14 -.533E-14 -.151E-13 0.326E-12 0.189E-11 -.350E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -1.89836 0.00000 11.99835 -0.000000 0.000000 -0.000000 4.00993 3.15895 5.97514 -0.000000 0.050654 0.000000 7.07068 0.44596 17.94945 0.000000 -0.050654 -0.000000 8.16204 3.21930 2.91319 0.003755 0.002569 0.014853 9.77603 3.21930 8.98901 -0.003755 0.002569 -0.014853 2.91857 0.38561 21.01139 -0.003755 -0.002569 -0.014853 1.30458 0.38561 14.93558 0.003755 -0.002569 0.014853 2.19778 0.67993 3.24335 -0.016865 0.017659 -0.006746 5.82208 0.67993 8.70692 0.016865 0.017659 0.006746 8.88283 2.92497 20.68124 0.016865 -0.017659 0.006746 5.25853 2.92497 15.21766 -0.016865 -0.017659 -0.006746 9.18945 3.17794 3.98011 0.013509 -0.004213 -0.000753 8.74862 3.17794 7.92209 -0.013509 -0.004213 0.000753 1.89116 0.42696 19.94447 -0.013509 0.004213 0.000753 2.33199 0.42696 16.00250 0.013509 0.004213 -0.000753 8.79811 3.53568 1.59019 0.011384 0.002240 -0.015122 9.13996 3.53568 10.31201 -0.011384 0.002240 0.015122 2.28250 0.06923 22.33440 -0.011384 -0.002240 0.015122 1.94064 0.06923 13.61257 0.011384 -0.002240 -0.015122 7.47798 1.89612 2.79676 -0.002199 -0.016621 -0.001574 10.46009 1.89612 9.10543 0.002199 -0.016621 0.001574 3.60263 1.70879 21.12782 0.002199 0.016621 0.001574 0.62052 1.70879 14.81915 -0.002199 0.016621 -0.001574 10.63516 1.58722 1.04712 0.010516 -0.012120 0.001809 7.30291 1.58722 10.85508 -0.010516 -0.012120 -0.001809 0.44545 2.01769 22.87746 -0.010516 0.012120 -0.001809 3.77770 2.01769 13.06951 0.010516 0.012120 0.001809 5.02547 2.37551 1.63953 -0.001759 0.009744 0.001382 2.99439 2.37551 10.31074 0.001759 0.009744 -0.001382 6.05514 1.22940 22.28505 0.001759 -0.009744 -0.001382 8.08622 1.22940 13.61384 -0.001759 -0.009744 0.001382 7.94820 0.40094 0.45823 0.001631 0.013226 -0.020527 0.07166 0.40094 11.49204 -0.001631 0.013226 0.020527 3.13241 3.20397 23.46636 -0.001631 -0.013226 0.020527 11.00895 3.20397 12.43254 0.001631 -0.013226 -0.020527 7.67032 1.05926 6.69983 0.006228 -0.012123 0.002250 10.26775 1.05926 5.20237 -0.006228 -0.012123 -0.002250 3.41029 2.54565 17.22475 -0.006228 0.012123 -0.002250 0.81286 2.54565 18.72221 0.006228 0.012123 0.002250 2.69203 1.77153 6.73099 0.003617 -0.006982 0.002293 5.32783 1.77153 5.21928 -0.003617 -0.006982 -0.002293 8.38858 1.83338 17.19359 -0.003617 0.006982 -0.002293 5.75278 1.83338 18.70530 0.003617 0.006982 0.002293 12.76859 3.18275 4.22620 0.000517 0.002570 -0.001774 5.16948 3.18275 7.67600 -0.000517 0.002570 0.001774 -1.68798 0.42216 19.69838 -0.000517 -0.002570 0.001774 5.91113 0.42216 16.24859 0.000517 -0.002570 -0.001774 11.15917 1.35595 1.85040 0.001457 0.009027 -0.007476 6.77890 1.35595 10.05180 -0.001457 0.009027 0.007476 -0.07856 2.24896 22.07419 -0.001457 -0.009027 0.007476 4.30171 2.24896 13.87278 0.001457 -0.009027 -0.007476 10.02458 2.33138 1.27284 0.001184 0.009459 0.009195 7.91349 2.33138 10.62936 -0.001184 0.009459 -0.009195 1.05603 1.27353 22.65174 -0.001184 -0.009459 -0.009195 3.16712 1.27353 13.29522 0.001184 -0.009459 0.009195 4.54019 1.51630 1.56426 0.001323 0.001254 0.009075 3.47966 1.51630 10.38601 -0.001323 0.001254 -0.009075 6.54042 2.08861 22.36032 -0.001323 -0.001254 -0.009075 7.60095 2.08861 13.53857 0.001323 -0.001254 0.009075 5.84566 2.18726 2.15202 -0.007768 -0.005783 0.001136 2.17420 2.18726 9.79826 0.007768 -0.005783 -0.001136 5.23495 1.41764 21.77257 0.007768 0.005783 -0.001136 8.90641 1.41764 14.12633 -0.007768 0.005783 0.001136 7.68743 0.98956 1.19942 -0.008441 0.005321 0.006182 0.33242 0.98956 10.75086 0.008441 0.005321 -0.006182 3.39318 2.61534 22.72517 0.008441 -0.005321 -0.006182 10.74819 2.61534 13.17373 -0.008441 -0.005321 0.006182 3.38934 0.26779 23.84996 -0.007912 0.003697 -0.003498 0.83381 0.26779 12.09701 0.007912 0.003697 0.003498 7.69127 3.33712 0.07463 0.007912 -0.003697 0.003498 10.24680 3.33712 11.82757 -0.007912 -0.003697 -0.003498 7.06784 0.70467 7.40358 -0.002269 0.002003 0.005511 0.95202 0.70467 4.54670 0.002269 0.002003 -0.005511 4.01277 2.90024 16.52101 0.002269 -0.002003 -0.005511 10.12859 2.90024 19.37789 -0.002269 -0.002003 0.005511 8.09689 1.85712 7.12223 -0.004095 -0.004937 0.000841 9.84118 1.85712 4.77997 0.004095 -0.004937 -0.000841 2.98372 1.74779 16.80235 0.004095 0.004937 -0.000841 1.23943 1.74779 19.14461 -0.004095 0.004937 0.000841 3.02600 0.97053 7.20440 -0.012819 -0.006191 -0.001751 4.99386 0.97053 4.74588 0.012819 -0.006191 0.001751 8.05461 2.63438 16.72019 0.012819 0.006191 0.001751 6.08675 2.63438 19.17871 -0.012819 0.006191 -0.001751 1.83313 1.54073 6.30571 -0.015719 -0.010835 -0.012643 6.18672 1.54073 5.64457 0.015719 -0.010835 0.012643 9.24748 2.06418 17.61888 0.015719 0.010835 0.012643 4.89388 2.06418 18.28002 -0.015719 0.010835 -0.012643 2.72446 2.36676 3.73900 0.001385 -0.004266 -0.006003 5.29540 2.36676 8.21128 -0.001385 -0.004266 0.006003 8.35615 1.23815 20.18559 -0.001385 0.004266 0.006003 5.78521 1.23815 15.71331 0.001385 0.004266 -0.006003 7.74473 0.36969 3.66551 0.004969 0.003200 -0.004756 0.27513 0.36969 8.28477 -0.004969 0.003200 0.004756 3.33588 3.23522 20.25908 -0.004969 -0.003200 0.004756 10.80548 3.23522 15.63982 0.004969 -0.003200 -0.004756 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6674520235 eV energy without entropy= -511.6674520235 energy(sigma->0) = -511.66745202 d Force = 0.7222378E-03[ 0.317E-03, 0.113E-02] d Energy = 0.7591649E-03-0.369E-04 d Force =-0.2515280E+01[-0.252E+01,-0.251E+01] d Ewald =-0.2121153E+01-0.394E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000759 1 .order -0.000747 -0.001159 -0.000336 (g-gl).g = 0.210E-02 g.g = 0.250E-02 gl.gl = 0.277E-02 g(Force) = 0.225E-02 g(Stress)= 0.248E-03 ortho = 0.449E-03 gamma = 0.75925 trial = 0.40798 opt step = 0.57433 (harmonic = 0.57433) maximal distance =0.00227583 next E = -511.667509 (d E = -0.00082) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.4035563E-03 (-0.4455363E-02) number of electron 319.9999996 magnetization augmentation part 24.5076006 magnetization free energy = -0.505863805701E+03 energy without entropy= -0.505863805701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.8070931E-04 (-0.9280893E-04) number of electron 319.9999996 magnetization augmentation part 24.5078610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1093 1.1093 free energy = -0.505863886410E+03 energy without entropy= -0.505863886410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2592 total energy-change (2. order) : 0.7791652E-05 (-0.1380629E-05) number of electron 319.9999996 magnetization augmentation part 24.5078610 magnetization free energy = -0.505863878619E+03 energy without entropy= -0.505863878619E+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 -38.9784 2 -38.9784 3 -39.3184 4 -39.3184 5 -95.7071 6 -95.7071 7 -95.7071 8 -95.7071 9 -75.3804 10 -75.3804 11 -75.3804 12 -75.3804 13 -75.3029 14 -75.3029 15 -75.3029 16 -75.3029 17 -75.3184 18 -75.3184 19 -75.3184 20 -75.3184 21 -75.3556 22 -75.3556 23 -75.3556 24 -75.3556 25 -75.2780 26 -75.2780 27 -75.2780 28 -75.2780 29 -75.1416 30 -75.1416 31 -75.1416 32 -75.1416 33 -75.3621 34 -75.3621 35 -75.3621 36 -75.3621 37 -75.7417 38 -75.7417 39 -75.7417 40 -75.7417 41 -75.3831 42 -75.3831 43 -75.3831 44 -75.3831 45 -75.4822 46 -75.4822 47 -75.4822 48 -75.4822 49 -38.8613 50 -38.8613 51 -38.8613 52 -38.8613 53 -38.8015 54 -38.8014 55 -38.8015 56 -38.8014 57 -38.6207 58 -38.6207 59 -38.6207 60 -38.6207 61 -38.7681 62 -38.7681 63 -38.7681 64 -38.7681 65 -39.0175 66 -39.0175 67 -39.0175 68 -39.0175 69 -38.9609 70 -38.9608 71 -38.9609 72 -38.9608 73 -39.1361 74 -39.1361 75 -39.1361 76 -39.1361 77 -38.9378 78 -38.9378 79 -38.9378 80 -38.9378 81 -38.8100 82 -38.8100 83 -38.8100 84 -38.8100 85 -38.9239 86 -38.9239 87 -38.9239 88 -38.9239 89 -39.0553 90 -39.0554 91 -39.0553 92 -39.0554 93 -38.9565 94 -38.9565 95 -38.9565 96 -38.9565 E-fermi : -1.2602 XC(G=0): -8.3404 alpha+bet : -6.7927 Fermi energy: -1.2602376298 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0920 2.00000 2 -24.0909 2.00000 3 -24.0896 2.00000 4 -24.0885 2.00000 5 -20.6250 2.00000 6 -20.6182 2.00000 7 -20.4341 2.00000 8 -20.4044 2.00000 9 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-3.7026 2.00000 113 -3.6215 2.00000 114 -3.5970 2.00000 115 -3.5427 2.00000 116 -3.4903 2.00000 117 -3.4286 2.00000 118 -3.4115 2.00000 119 -3.4079 2.00000 120 -3.4003 2.00000 121 -3.3801 2.00000 122 -3.3679 2.00000 123 -3.3585 2.00000 124 -3.3563 2.00000 125 -3.1180 2.00000 126 -3.1166 2.00000 127 -3.1024 2.00000 128 -3.0932 2.00000 129 -2.8488 2.00000 130 -2.8466 2.00000 131 -2.4689 2.00000 132 -2.4603 2.00000 133 -2.4251 2.00000 134 -2.4002 2.00000 135 -2.3891 2.00000 136 -2.3652 2.00000 137 -2.2858 2.00000 138 -2.2470 2.00000 139 -2.2083 2.00000 140 -2.2053 2.00000 141 -2.1821 2.00000 142 -2.0919 2.00000 143 -2.0874 2.00000 144 -2.0245 2.00000 145 -1.8297 2.00000 146 -1.8288 2.00000 147 -1.8189 2.00000 148 -1.7949 2.00000 149 -1.7432 2.00000 150 -1.7375 2.00000 151 -1.7343 2.00000 152 -1.7199 2.00000 153 -1.7173 2.00000 154 -1.7130 2.00000 155 -1.7122 2.00000 156 -1.7028 2.00000 157 -1.6644 2.00000 158 -1.6121 2.00000 159 -1.5564 2.00000 160 -1.5302 2.00000 161 3.8590 0.00000 162 4.2936 0.00000 163 4.3342 0.00000 164 5.1680 0.00000 165 5.7277 0.00000 166 6.3594 0.00000 167 6.8124 0.00000 168 6.8860 0.00000 169 6.8950 0.00000 170 7.0874 0.00000 171 7.1029 0.00000 172 7.1940 0.00000 173 7.1946 0.00000 174 7.2351 0.00000 175 7.3056 0.00000 176 7.3253 0.00000 177 7.4294 0.00000 178 7.4471 0.00000 179 7.5958 0.00000 180 7.8140 0.00000 181 7.8309 0.00000 182 7.9346 0.00000 183 7.9992 0.00000 184 8.0622 0.00000 185 8.1573 0.00000 186 8.1777 0.00000 187 8.2446 0.00000 188 8.3358 0.00000 189 8.4978 0.00000 190 8.5329 0.00000 191 8.5739 0.00000 192 8.6520 0.00000 193 8.6710 0.00000 194 8.6918 0.00000 195 8.9731 0.00000 196 8.9773 0.00000 197 9.0326 0.00000 198 9.1658 0.00000 199 9.1909 0.00000 200 9.2049 0.00000 201 9.2177 0.00000 202 9.3224 0.00000 203 9.4192 0.00000 204 9.4692 0.00000 205 9.5177 0.00000 206 9.5711 0.00000 207 9.5981 0.00000 208 9.6717 0.00000 209 9.7792 0.00000 210 9.7822 0.00000 211 9.8004 0.00000 212 9.8035 0.00000 213 10.1183 0.00000 214 10.2164 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6675292700 eV energy without entropy= -511.6675292700 energy(sigma->0) = -511.66752927 d Force = 0.6587823E-04[ 0.234E-05, 0.129E-03] d Energy = 0.7724644E-04-0.114E-04 d Force =-0.1027023E+01[-0.103E+01,-0.103E+01] d Ewald =-0.8662761E+00-0.161E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1763555E-03 (-0.2279858E-01) number of electron 319.9999996 magnetization augmentation part 24.5078803 magnetization free energy = -0.505863710055E+03 energy without entropy= -0.505863710055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3573228E-03 (-0.4176523E-03) number of electron 319.9999996 magnetization augmentation part 24.5083881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 1.0834 free energy = -0.505864067378E+03 energy without entropy= -0.505864067378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3506861E-04 (-0.5283298E-05) number of electron 319.9999996 magnetization augmentation part 24.5085256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5632 1.0235 2.1028 free energy = -0.505864032309E+03 energy without entropy= -0.505864032309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.7571773E-05 (-0.5043175E-05) number of electron 319.9999996 magnetization augmentation part 24.5085256 magnetization free energy = -0.505864024737E+03 energy without entropy= -0.505864024737E+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 -38.9779 2 -38.9779 3 -39.3204 4 -39.3204 5 -95.7062 6 -95.7062 7 -95.7062 8 -95.7062 9 -75.3794 10 -75.3794 11 -75.3794 12 -75.3794 13 -75.3037 14 -75.3037 15 -75.3037 16 -75.3037 17 -75.3160 18 -75.3159 19 -75.3160 20 -75.3159 21 -75.3536 22 -75.3536 23 -75.3536 24 -75.3536 25 -75.2756 26 -75.2756 27 -75.2756 28 -75.2756 29 -75.1411 30 -75.1411 31 -75.1411 32 -75.1411 33 -75.3624 34 -75.3624 35 -75.3624 36 -75.3624 37 -75.7451 38 -75.7451 39 -75.7451 40 -75.7451 41 -75.3838 42 -75.3838 43 -75.3838 44 -75.3838 45 -75.4826 46 -75.4826 47 -75.4826 48 -75.4826 49 -38.8622 50 -38.8622 51 -38.8622 52 -38.8622 53 -38.7978 54 -38.7978 55 -38.7978 56 -38.7978 57 -38.6222 58 -38.6222 59 -38.6222 60 -38.6222 61 -38.7689 62 -38.7689 63 -38.7689 64 -38.7689 65 -39.0172 66 -39.0172 67 -39.0172 68 -39.0172 69 -38.9626 70 -38.9626 71 -38.9626 72 -38.9626 73 -39.1402 74 -39.1402 75 -39.1402 76 -39.1402 77 -38.9433 78 -38.9434 79 -38.9433 80 -38.9434 81 -38.8134 82 -38.8134 83 -38.8134 84 -38.8134 85 -38.9203 86 -38.9203 87 -38.9203 88 -38.9203 89 -39.0543 90 -39.0543 91 -39.0543 92 -39.0543 93 -38.9557 94 -38.9557 95 -38.9557 96 -38.9557 E-fermi : -1.2586 XC(G=0): -8.3405 alpha+bet : -6.7929 Fermi energy: -1.2585590028 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0897 2.00000 2 -24.0886 2.00000 3 -24.0873 2.00000 4 -24.0862 2.00000 5 -20.6282 2.00000 6 -20.6216 2.00000 7 -20.4371 2.00000 8 -20.4088 2.00000 9 -20.3219 2.00000 10 -20.3027 2.00000 11 -20.1860 2.00000 12 -20.1808 2.00000 13 -20.1610 2.00000 14 -20.1443 2.00000 15 -20.1425 2.00000 16 -20.1149 2.00000 17 -20.0536 2.00000 18 -20.0529 2.00000 19 -20.0529 2.00000 20 -20.0203 2.00000 21 -20.0116 2.00000 22 -19.9839 2.00000 23 -19.9763 2.00000 24 -19.9515 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0.403E+02 0.364E+02 -.604E+01 -.467E+02 -.409E+02 0.533E+00 0.646E+01 0.455E+01 0.149E-03 -.142E-03 0.244E-03 ----------------------------------------------------------------------------------------------- 0.493E-12 0.350E-11 0.927E-10 0.409E-13 0.142E-13 -.995E-13 -.555E-14 -.178E-14 -.888E-14 -.241E-12 -.104E-11 -.274E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.89781 0.00000 11.99967 0.000000 0.000000 0.000000 4.00872 3.15979 5.97578 -0.000000 0.042677 0.000000 7.06853 0.44559 17.95140 0.000000 -0.042677 -0.000000 8.16011 3.21974 2.91336 -0.006605 0.002345 0.014328 9.77258 3.21974 8.99010 0.006605 0.002345 -0.014328 2.91714 0.38564 21.01382 0.006605 -0.002345 -0.014328 1.30467 0.38564 14.93708 -0.006605 -0.002345 0.014328 2.19712 0.68027 3.24296 -0.006509 0.009438 -0.003120 5.82032 0.68027 8.70861 0.006509 0.009438 0.003120 8.88013 2.92511 20.68422 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-0.000252 11.15654 1.35590 1.84985 0.002026 0.009712 -0.003382 6.77615 1.35590 10.05361 -0.002026 0.009712 0.003382 -0.07929 2.24948 22.07733 -0.002026 -0.009712 0.003382 4.30110 2.24948 13.87357 0.002026 -0.009712 -0.003382 10.02206 2.33157 1.27211 -0.001867 0.013851 0.013567 7.91063 2.33157 10.63135 0.001867 0.013851 -0.013567 1.05519 1.27380 22.65507 0.001867 -0.013851 -0.013567 3.16662 1.27380 13.29583 -0.001867 -0.013851 0.013567 4.53783 1.51777 1.56441 -0.002230 -0.007526 0.008414 3.47960 1.51777 10.38716 0.002230 -0.007526 -0.008414 6.53941 2.08761 22.36277 0.002230 0.007526 -0.008414 7.59765 2.08761 13.54003 -0.002230 0.007526 0.008414 5.84251 2.18856 2.15346 -0.008274 -0.005242 -0.001386 2.17493 2.18856 9.79811 0.008274 -0.005242 0.001386 5.23474 1.41682 21.77372 0.008274 0.005242 0.001386 8.90232 1.41682 14.12908 -0.008274 0.005242 -0.001386 7.68442 0.99025 1.19836 -0.010874 0.012795 0.015916 0.33302 0.99025 10.75320 0.010874 0.012795 -0.015916 3.39283 2.61512 22.72882 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1.54077 5.64750 0.017559 -0.009825 0.012791 9.24565 2.06461 17.62312 0.017559 0.009825 0.012791 4.89141 2.06461 18.27968 -0.017559 0.009825 -0.012791 2.72480 2.36744 3.73856 0.000248 -0.006312 -0.004757 5.29264 2.36744 8.21301 -0.000248 -0.006312 0.004757 8.35245 1.23794 20.18862 -0.000248 0.006312 0.004757 5.78461 1.23794 15.71418 0.000248 0.006312 -0.004757 7.74313 0.36966 3.66509 0.005000 0.005466 -0.003790 0.27431 0.36966 8.28648 -0.005000 0.005466 0.003790 3.33412 3.23572 20.26209 -0.005000 -0.005466 0.003790 10.80294 3.23572 15.64071 0.005000 -0.005466 -0.003790 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6681968627 eV energy without entropy= -511.6681968627 energy(sigma->0) = -511.66819686 d Force = 0.5902192E-03[ 0.458E-03, 0.722E-03] d Energy = 0.6675927E-03-0.774E-04 d Force = 0.4437095E-01[ 0.440E-01, 0.448E-01] d Ewald = 0.1728764E+00-0.129E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000668 1 .order -0.000631 -0.000769 -0.000492 (g-gl).g = 0.272E-02 g.g = 0.225E-02 gl.gl = 0.250E-02 g(Force) = 0.218E-02 g(Stress)= 0.701E-04 ortho = 0.810E-04 gamma = 1.08806 trial = 0.32884 opt step = 0.91257 (harmonic = 0.91257) maximal distance =0.00463023 next E = -511.668597 (d E = -0.00107) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1235369E-02 (-0.7243492E-01) number of electron 319.9999997 magnetization augmentation part 24.5076453 magnetization free energy = -0.505862796940E+03 energy without entropy= -0.505862796940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1161563E-02 (-0.1352819E-02) number of electron 319.9999997 magnetization augmentation part 24.5087504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0769 1.0769 free energy = -0.505863958503E+03 energy without entropy= -0.505863958503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1130898E-03 (-0.1681850E-04) number of electron 319.9999997 magnetization augmentation part 24.5090064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5579 1.0220 2.0938 free energy = -0.505863845413E+03 energy without entropy= -0.505863845413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2515635E-04 (-0.1639076E-04) number of electron 319.9999997 magnetization augmentation part 24.5088636 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 2.2624 1.0263 1.0263 free energy = -0.505863820257E+03 energy without entropy= -0.505863820257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) :-0.8996431E-06 (-0.2455765E-05) number of electron 319.9999997 magnetization augmentation part 24.5088636 magnetization free energy = -0.505863821156E+03 energy without entropy= -0.505863821156E+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 -38.9753 2 -38.9753 3 -39.3243 4 -39.3243 5 -95.7044 6 -95.7044 7 -95.7044 8 -95.7044 9 -75.3779 10 -75.3779 11 -75.3779 12 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----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 -1.89729 0.00000 12.00134 -0.000000 0.000000 -0.000000 4.00717 3.16137 5.97655 -0.000000 0.027384 0.000000 7.06571 0.44469 17.95376 0.000000 -0.027384 -0.000000 8.15774 3.22039 2.91374 -0.025339 -0.000996 -0.010788 9.76824 3.22039 8.99111 0.025339 -0.000996 0.010788 2.91513 0.38566 21.01657 0.025339 0.000996 0.010788 1.30464 0.38566 14.93920 -0.025339 0.000996 -0.010788 2.19611 0.68087 3.24242 0.012841 -0.007490 0.000824 5.81824 0.68087 8.71067 -0.012841 -0.007490 -0.000824 8.87677 2.92518 20.68789 -0.012841 0.007490 -0.000824 5.25464 2.92518 15.21964 0.012841 0.007490 0.000824 9.18573 3.17806 3.97914 0.019654 0.008632 0.028618 8.74026 3.17806 7.92571 -0.019654 0.008632 -0.028618 1.88715 0.42799 19.95117 -0.019654 -0.008632 -0.028618 2.33262 0.42799 16.00460 0.019654 -0.008632 0.028618 8.79407 3.53592 1.59083 0.011945 0.012188 -0.025517 9.13191 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7.74116 0.36968 3.66447 0.005079 0.006605 -0.002033 0.27318 0.36968 8.28863 -0.005079 0.006605 0.002033 3.33172 3.23637 20.26584 -0.005079 -0.006605 0.002033 10.79969 3.23637 15.64169 0.005079 -0.006605 -0.002033 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6689246825 eV energy without entropy= -511.6689246825 energy(sigma->0) = -511.66892468 d Force = 0.5852007E-03[ 0.357E-03, 0.814E-03] d Energy = 0.7278198E-03-0.143E-03 d Force = 0.7637723E-01[ 0.751E-01, 0.776E-01] d Ewald = 0.3052460E+00-0.229E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6261546E-02 (-0.2891920E+00) number of electron 319.9999999 magnetization augmentation part 24.5072483 magnetization free energy = -0.505857558711E+03 energy without entropy= -0.505857558711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.4644159E-02 (-0.5401163E-02) number of electron 319.9999999 magnetization augmentation part 24.5096294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 1.0701 free energy = -0.505862202870E+03 energy without entropy= -0.505862202870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.4545312E-03 (-0.6589006E-04) number of electron 319.9999999 magnetization augmentation part 24.5099539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5563 1.0235 2.0890 free energy = -0.505861748339E+03 energy without entropy= -0.505861748339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1035226E-03 (-0.6512499E-04) number of electron 319.9999999 magnetization augmentation part 24.5096064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4438 2.2595 1.0359 1.0359 free energy = -0.505861644816E+03 energy without entropy= -0.505861644816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.4132260E-05 (-0.1021087E-04) number of electron 319.9999999 magnetization augmentation part 24.5097635 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 2.4470 0.8403 1.2043 1.2043 free energy = -0.505861648948E+03 energy without entropy= -0.505861648948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.3524474E-06 (-0.1459299E-05) number of electron 319.9999999 magnetization augmentation part 24.5097635 magnetization free energy = -0.505861648596E+03 energy without entropy= -0.505861648596E+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 -38.9697 2 -38.9696 3 -39.3324 4 -39.3324 5 -95.7009 6 -95.7009 7 -95.7009 8 -95.7009 9 -75.3748 10 -75.3748 11 -75.3748 12 -75.3748 13 -75.3090 14 -75.3090 15 -75.3090 16 -75.3090 17 -75.3038 18 -75.3038 19 -75.3038 20 -75.3038 21 -75.3407 22 -75.3407 23 -75.3407 24 -75.3407 25 -75.2653 26 -75.2653 27 -75.2653 28 -75.2653 29 -75.1449 30 -75.1449 31 -75.1449 32 -75.1449 33 -75.3572 34 -75.3572 35 -75.3572 36 -75.3572 37 -75.7675 38 -75.7675 39 -75.7675 40 -75.7675 41 -75.3858 42 -75.3858 43 -75.3858 44 -75.3858 45 -75.4833 46 -75.4833 47 -75.4833 48 -75.4833 49 -38.8642 50 -38.8642 51 -38.8642 52 -38.8642 53 -38.7765 54 -38.7765 55 -38.7765 56 -38.7765 57 -38.6268 58 -38.6268 59 -38.6268 60 -38.6268 61 -38.7694 62 -38.7694 63 -38.7694 64 -38.7694 65 -39.0109 66 -39.0109 67 -39.0109 68 -39.0109 69 -38.9707 70 -38.9707 71 -38.9707 72 -38.9707 73 -39.1688 74 -39.1688 75 -39.1688 76 -39.1688 77 -38.9780 78 -38.9780 79 -38.9780 80 -38.9780 81 -38.8296 82 -38.8296 83 -38.8296 84 -38.8296 85 -38.9096 86 -38.9097 87 -38.9096 88 -38.9097 89 -39.0495 90 -39.0495 91 -39.0495 92 -39.0495 93 -38.9529 94 -38.9529 95 -38.9529 96 -38.9529 E-fermi : -1.2496 XC(G=0): 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-0.001295 3.32690 3.23768 20.27335 -0.005154 -0.009209 -0.001295 10.79321 3.23768 15.64364 0.005154 -0.009209 0.001295 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6686370928 eV energy without entropy= -511.6686370928 energy(sigma->0) = -511.66863709 d Force =-0.4345782E-03[-0.158E-02, 0.714E-03] d Energy =-0.2875897E-03-0.147E-03 d Force = 0.1431188E+00[ 0.138E+00, 0.148E+00] d Ewald = 0.6039783E+00-0.461E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.8544699E-05 (-0.1187227E+00) number of electron 319.9999998 magnetization augmentation part 24.5109352 magnetization free energy = -0.505861657493E+03 energy without entropy= -0.505861657493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1888200E-02 (-0.2209073E-02) number of electron 319.9999998 magnetization augmentation part 24.5097551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0660 1.0660 free energy = -0.505863545693E+03 energy without entropy= -0.505863545693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1901839E-03 (-0.2791530E-04) number of electron 319.9999998 magnetization augmentation part 24.5091490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 1.0244 2.0763 free energy = -0.505863355509E+03 energy without entropy= -0.505863355509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4300421E-04 (-0.2691702E-04) number of electron 319.9999998 magnetization augmentation part 24.5092710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 2.2509 1.0237 1.0237 free energy = -0.505863312505E+03 energy without entropy= -0.505863312505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) :-0.1623655E-05 (-0.3982856E-05) number of electron 319.9999998 magnetization augmentation part 24.5092710 magnetization free energy = -0.505863314129E+03 energy without entropy= -0.505863314129E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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----------------------------------------------------------------------------------------------- 0.241E-11 0.385E-10 -.930E-11 0.102E-12 0.284E-13 -.995E-13 -.389E-14 0.888E-15 0.888E-15 0.973E-12 -.127E-11 0.194E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -1.89691 0.00000 12.00254 -0.000000 -0.000000 -0.000000 4.00607 3.16250 5.97710 -0.000000 0.016250 0.000000 7.06368 0.44404 17.95546 0.000000 -0.016250 -0.000000 8.15605 3.22087 2.91401 -0.038763 -0.003674 -0.031123 9.76512 3.22087 8.99183 0.038763 -0.003674 0.031123 2.91370 0.38567 21.01855 0.038763 0.003674 0.031123 1.30462 0.38567 14.94073 -0.038763 0.003674 -0.031123 2.19539 0.68130 3.24204 0.026145 -0.018964 0.005165 5.81674 0.68130 8.71216 -0.026145 -0.018964 -0.005165 8.87436 2.92524 20.69052 -0.026145 0.018964 -0.005165 5.25300 2.92524 15.22040 0.026145 0.018964 0.005165 9.18428 3.17813 3.97874 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18.27878 0.000045 0.001730 -0.002397 2.72542 2.36884 3.73750 -0.000047 -0.000352 0.003673 5.28672 2.36884 8.21669 0.000047 -0.000352 -0.003673 8.34433 1.23769 20.19505 0.000047 0.000352 -0.003673 5.78303 1.23769 15.71587 -0.000047 0.000352 0.003673 7.73975 0.36970 3.66402 0.005063 0.007884 -0.001375 0.27238 0.36970 8.29017 -0.005063 0.007884 0.001375 3.32999 3.23684 20.26854 -0.005063 -0.007884 0.001375 10.79737 3.23684 15.64239 0.005063 -0.007884 -0.001375 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6690912059 eV energy without entropy= -511.6690912059 energy(sigma->0) = -511.66909121 d Force = 0.5259407E-03[ 0.378E-04, 0.101E-02] d Energy = 0.4541131E-03 0.718E-04 d Force =-0.9517151E-01[-0.972E-01,-0.931E-01] d Ewald =-0.3886674E+00 0.293E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2263613E-03 (-0.1076488E-01) number of electron 319.9999998 magnetization augmentation part 24.5071708 magnetization free energy = -0.505863538866E+03 energy without entropy= -0.505863538866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1619836E-03 (-0.1970479E-03) number of electron 319.9999998 magnetization augmentation part 24.5074672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0554 1.0554 free energy = -0.505863700850E+03 energy without entropy= -0.505863700850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1872588E-04 (-0.2572725E-05) number of electron 319.9999998 magnetization augmentation part 24.5074505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6160 0.9961 2.2360 free energy = -0.505863682124E+03 energy without entropy= -0.505863682124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.4419766E-05 (-0.2951567E-05) number of electron 319.9999998 magnetization augmentation part 24.5074505 magnetization free energy = -0.505863677704E+03 energy without entropy= -0.505863677704E+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 -38.9712 2 -38.9712 3 -39.3281 4 -39.3281 5 -95.7039 6 -95.7039 7 -95.7039 8 -95.7039 9 -75.3791 10 -75.3791 11 -75.3791 12 -75.3791 13 -75.3060 14 -75.3060 15 -75.3060 16 -75.3060 17 -75.3086 18 -75.3086 19 -75.3086 20 -75.3086 21 -75.3467 22 -75.3467 23 -75.3467 24 -75.3467 25 -75.2679 26 -75.2679 27 -75.2679 28 -75.2679 29 -75.1425 30 -75.1425 31 -75.1425 32 -75.1425 33 -75.3584 34 -75.3584 35 -75.3584 36 -75.3584 37 -75.7589 38 -75.7589 39 -75.7589 40 -75.7589 41 -75.3846 42 -75.3846 43 -75.3846 44 -75.3846 45 -75.4836 46 -75.4836 47 -75.4836 48 -75.4836 49 -38.8611 50 -38.8611 51 -38.8611 52 -38.8611 53 -38.7831 54 -38.7831 55 -38.7831 56 -38.7831 57 -38.6237 58 -38.6237 59 -38.6237 60 -38.6237 61 -38.7696 62 -38.7696 63 -38.7696 64 -38.7696 65 -39.0119 66 -39.0119 67 -39.0119 68 -39.0119 69 -38.9622 70 -38.9621 71 -38.9622 72 -38.9621 73 -39.1549 74 -39.1549 75 -39.1549 76 -39.1549 77 -38.9604 78 -38.9604 79 -38.9604 80 -38.9604 81 -38.8215 82 -38.8215 83 -38.8215 84 -38.8215 85 -38.9132 86 -38.9132 87 -38.9132 88 -38.9132 89 -39.0521 90 -39.0521 91 -39.0521 92 -39.0521 93 -38.9539 94 -38.9539 95 -38.9539 96 -38.9539 E-fermi : -1.2543 XC(G=0): -8.3410 alpha+bet : -6.7933 Fermi energy: -1.2543254314 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.04623 -7.90911 -8.20157 0.00000 -0.00000 0.22070 ------------------------------------------------------------------------------------- Total -0.09895 -0.04668 0.25740 0.00000 -0.00000 0.09074 in kB -0.18494 -0.08725 0.48110 0.00000 -0.00000 0.16960 external pressure = 0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 857.22 direct lattice vectors reciprocal lattice vectors 9.907689231 -0.000000000 -0.048334914 0.101009571 -0.138627049 0.015960338 4.953844611 3.606799701 -0.024167457 0.000000000 0.277254099 -0.000000000 -3.793261939 0.000000000 24.006744365 0.000203372 0.000000000 0.041687095 length of vectors 9.907807132 6.127818908 24.304580045 0.172264694 0.277254099 0.041687591 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.015079 -0.019442 7.47047 1.89767 2.79805 -0.007506 0.001418 0.001418 10.44828 1.89767 9.10865 0.007506 0.001418 -0.001418 3.59780 1.70913 21.13619 0.007506 -0.001418 -0.001418 0.61999 1.70913 14.82559 -0.007506 -0.001418 0.001418 10.62520 1.58677 1.04583 -0.010742 0.007368 -0.023705 7.29355 1.58677 10.86087 0.010742 0.007368 0.023705 0.44307 2.02003 22.88841 0.010742 -0.007368 0.023705 3.77472 2.02003 13.07337 -0.010742 -0.007368 -0.023705 5.01598 2.38075 1.64171 -0.002043 0.007331 0.011550 2.99507 2.38075 10.31333 0.002043 0.007331 -0.011550 6.05229 1.22605 22.29253 0.002043 -0.007331 -0.011550 8.07320 1.22605 13.62091 -0.002043 -0.007331 0.011550 7.93842 0.40737 0.45254 0.025218 0.014460 0.012448 0.07264 0.40737 11.50250 -0.025218 0.014460 -0.012448 3.12986 3.19943 23.48170 -0.025218 -0.014460 -0.012448 10.99563 3.19943 12.43174 0.025218 -0.014460 0.012448 7.66340 1.05757 6.70601 0.004941 -0.035557 -0.054342 10.25535 1.05757 5.20069 -0.004941 -0.035557 0.054342 3.40487 2.54923 17.22823 -0.004941 0.035557 0.054342 0.81293 2.54923 18.73355 0.004941 0.035557 -0.054342 2.68461 1.77172 6.72929 -0.012051 0.003421 -0.016925 5.32644 1.77172 5.22574 0.012051 0.003421 0.016925 8.38366 1.83508 17.20495 0.012051 -0.003421 0.016925 5.74183 1.83508 18.70850 -0.012051 -0.003421 -0.016925 12.75719 3.18512 4.22529 -0.001946 -0.005064 -0.009730 5.16156 3.18512 7.68141 0.001946 -0.005064 0.009730 -1.68892 0.42168 19.70895 0.001946 0.005064 0.009730 5.90671 0.42168 16.25283 -0.001946 0.005064 -0.009730 11.14981 1.35609 1.84821 0.010704 0.006281 0.013312 6.76894 1.35609 10.05850 -0.010704 0.006281 -0.013312 -0.08153 2.25071 22.08604 -0.010704 -0.006281 -0.013312 4.29933 2.25071 13.87575 0.010704 -0.006281 0.013312 10.01555 2.33256 1.27045 0.010856 -0.002476 0.013010 7.90320 2.33256 10.63625 -0.010856 -0.002476 -0.013010 1.05273 1.27424 22.66379 -0.010856 0.002476 -0.013010 3.16507 1.27424 13.29799 0.010856 0.002476 0.013010 4.53176 1.52146 1.56494 -0.003593 -0.011414 0.006277 3.47930 1.52146 10.39009 0.003593 -0.011414 -0.006277 6.53651 2.08534 22.36930 0.003593 0.011414 -0.006277 7.58897 2.08534 13.54415 -0.003593 0.011414 0.006277 5.83424 2.19185 2.15704 -0.001945 -0.002483 -0.004357 2.17682 2.19185 9.79799 0.001945 -0.002483 0.004357 5.23403 1.41494 21.77720 0.001945 0.002483 0.004357 8.89145 1.41494 14.13625 -0.001945 0.002483 -0.004357 7.67646 0.99237 1.19597 -0.004657 0.008572 0.009927 0.33460 0.99237 10.75907 0.004657 0.008572 -0.009927 3.39181 2.61443 22.73827 0.004657 -0.008572 -0.009927 10.73368 2.61443 13.17517 -0.004657 -0.008572 0.009927 3.38271 0.27318 23.85624 -0.034800 -0.004811 -0.030479 0.83508 0.27318 12.10555 0.034800 -0.004811 0.030479 7.68556 3.33362 0.07801 0.034800 0.004811 0.030479 10.23319 3.33362 11.82870 -0.034800 0.004811 -0.030479 7.06200 0.70163 7.40870 -0.026046 -0.004945 0.040632 0.94905 0.70163 4.54634 0.026046 -0.004945 -0.040632 4.00627 2.90517 16.52554 0.026046 0.004945 -0.040632 10.11922 2.90517 19.38791 -0.026046 0.004945 0.040632 8.08927 1.85493 7.12720 0.011165 0.034126 0.026412 9.82947 1.85493 4.77950 -0.011165 0.034126 -0.026412 2.97900 1.75187 16.80704 -0.011165 -0.034126 -0.026412 1.23880 1.75187 19.15474 0.011165 -0.034126 0.026412 3.01514 0.96998 7.20259 0.002337 -0.013973 0.010814 4.99592 0.96998 4.75245 -0.002337 -0.013973 -0.010814 8.05314 2.63682 16.73165 -0.002337 0.013973 -0.010814 6.07235 2.63682 19.18179 0.002337 0.013973 0.010814 1.82716 1.54072 6.29974 0.000698 -0.000785 -0.001728 6.18390 1.54072 5.65530 -0.000698 -0.000785 0.001728 9.24112 2.06608 17.63450 -0.000698 0.000785 0.001728 4.88437 2.06608 18.27894 0.000698 0.000785 -0.001728 2.72558 2.36916 3.73738 0.000003 0.001084 0.005241 5.28548 2.36916 8.21766 -0.000003 0.001084 -0.005241 8.34270 1.23764 20.19686 -0.000003 -0.001084 -0.005241 5.78279 1.23764 15.71658 0.000003 -0.001084 0.005241 7.73907 0.36974 3.66390 0.005115 0.005974 0.000711 0.27199 0.36974 8.29114 -0.005115 0.005974 -0.000711 3.32920 3.23706 20.27034 -0.005115 -0.005974 -0.000711 10.79628 3.23706 15.64311 0.005115 -0.005974 0.000711 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6696143150 eV energy without entropy= -511.6696143150 energy(sigma->0) = -511.66961432 d Force = 0.4703986E-03[ 0.389E-03, 0.552E-03] d Energy = 0.5231091E-03-0.527E-04 d Force = 0.7407569E+00[ 0.741E+00, 0.741E+00] d Ewald = 0.7618919E+00-0.211E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000523 1 .order -0.000499 -0.000581 -0.000417 (g-gl).g = 0.516E-02 g.g = 0.600E-02 gl.gl = 0.225E-02 g(Force) = 0.590E-02 g(Stress)= 0.933E-04 ortho = 0.413E-04 gamma = 2.29062 trial = 0.09544 opt step = 0.33718 (harmonic = 0.33718) maximal distance =0.00395775 next E = -511.670118 (d E = -0.00103) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5805848E-03 (-0.6923639E-01) number of electron 319.9999999 magnetization augmentation part 24.5022212 magnetization free energy = -0.505863101539E+03 energy without entropy= -0.505863101539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1092140E-02 (-0.1293511E-02) number of electron 319.9999999 magnetization augmentation part 24.5030139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0553 1.0553 free energy = -0.505864193679E+03 energy without entropy= -0.505864193679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.1065041E-03 (-0.1603794E-04) number of electron 319.9999999 magnetization augmentation part 24.5029149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6181 0.9919 2.2443 free energy = -0.505864087175E+03 energy without entropy= -0.505864087175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.2325034E-04 (-0.1766018E-04) number of electron 319.9999999 magnetization augmentation part 24.5026803 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3925 2.3183 0.9296 0.9296 free energy = -0.505864063925E+03 energy without entropy= -0.505864063925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) :-0.3658497E-06 (-0.2710705E-05) number of electron 319.9999999 magnetization augmentation part 24.5026803 magnetization free energy = -0.505864064290E+03 energy without entropy= -0.505864064290E+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 -38.9692 2 -38.9692 3 -39.3270 4 -39.3270 5 -95.7057 6 -95.7057 7 -95.7057 8 -95.7057 9 -75.3846 10 -75.3846 11 -75.3846 12 -75.3846 13 -75.3032 14 -75.3032 15 -75.3032 16 -75.3032 17 -75.3092 18 -75.3092 19 -75.3092 20 -75.3092 21 -75.3481 22 -75.3481 23 -75.3481 24 -75.3481 25 -75.2663 26 -75.2663 27 -75.2663 28 -75.2663 29 -75.1443 30 -75.1443 31 -75.1443 32 -75.1443 33 -75.3569 34 -75.3569 35 -75.3569 36 -75.3569 37 -75.7592 38 -75.7592 39 -75.7592 40 -75.7592 41 -75.3802 42 -75.3802 43 -75.3802 44 -75.3802 45 -75.4829 46 -75.4829 47 -75.4829 48 -75.4829 49 -38.8573 50 -38.8573 51 -38.8573 52 -38.8573 53 -38.7794 54 -38.7794 55 -38.7794 56 -38.7794 57 -38.6229 58 -38.6229 59 -38.6229 60 -38.6229 61 -38.7726 62 -38.7726 63 -38.7726 64 -38.7726 65 -39.0099 66 -39.0099 67 -39.0099 68 -39.0099 69 -38.9514 70 -38.9514 71 -38.9514 72 -38.9514 73 -39.1476 74 -39.1476 75 -39.1476 76 -39.1476 77 -38.9507 78 -38.9507 79 -38.9507 80 -38.9507 81 -38.8155 82 -38.8155 83 -38.8155 84 -38.8155 85 -38.9071 86 -38.9071 87 -38.9071 88 -38.9071 89 -39.0521 90 -39.0521 91 -39.0521 92 -39.0521 93 -38.9518 94 -38.9518 95 -38.9518 96 -38.9518 E-fermi : -1.2552 XC(G=0): -8.3413 alpha+bet : -6.7932 Fermi energy: -1.2551539450 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0783 2.00000 2 -24.0772 2.00000 3 -24.0759 2.00000 4 -24.0748 2.00000 5 -20.6352 2.00000 6 -20.6291 2.00000 7 -20.4427 2.00000 8 -20.4190 2.00000 9 -20.3171 2.00000 10 -20.3023 2.00000 11 -20.1815 2.00000 12 -20.1765 2.00000 13 -20.1576 2.00000 14 -20.1420 2.00000 15 -20.1356 2.00000 16 -20.1088 2.00000 17 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2.00000 69 -7.2321 2.00000 70 -7.2194 2.00000 71 -7.1825 2.00000 72 -7.1807 2.00000 73 -7.0113 2.00000 74 -6.9457 2.00000 75 -6.8016 2.00000 76 -6.7104 2.00000 77 -6.5952 2.00000 78 -6.5653 2.00000 79 -6.4658 2.00000 80 -6.4637 2.00000 81 -5.9967 2.00000 82 -5.9898 2.00000 83 -5.9192 2.00000 84 -5.9065 2.00000 85 -5.4960 2.00000 86 -5.4801 2.00000 87 -5.3212 2.00000 88 -5.2965 2.00000 89 -5.0930 2.00000 90 -5.0886 2.00000 91 -4.9024 2.00000 92 -4.8123 2.00000 93 -4.8111 2.00000 94 -4.7960 2.00000 95 -4.7533 2.00000 96 -4.7204 2.00000 97 -4.6632 2.00000 98 -4.6539 2.00000 99 -4.6370 2.00000 100 -4.5149 2.00000 101 -4.5032 2.00000 102 -4.4797 2.00000 103 -4.3531 2.00000 104 -4.3384 2.00000 105 -3.8483 2.00000 106 -3.8114 2.00000 107 -3.7913 2.00000 108 -3.7815 2.00000 109 -3.7584 2.00000 110 -3.7268 2.00000 111 -3.7145 2.00000 112 -3.6974 2.00000 113 -3.6193 2.00000 114 -3.5940 2.00000 115 -3.5353 2.00000 116 -3.4858 2.00000 117 -3.4235 2.00000 118 -3.4072 2.00000 119 -3.4042 2.00000 120 -3.3961 2.00000 121 -3.3762 2.00000 122 -3.3616 2.00000 123 -3.3556 2.00000 124 -3.3515 2.00000 125 -3.1343 2.00000 126 -3.1327 2.00000 127 -3.1064 2.00000 128 -3.0975 2.00000 129 -2.8459 2.00000 130 -2.8439 2.00000 131 -2.4688 2.00000 132 -2.4606 2.00000 133 -2.4253 2.00000 134 -2.3987 2.00000 135 -2.3860 2.00000 136 -2.3562 2.00000 137 -2.2793 2.00000 138 -2.2447 2.00000 139 -2.2064 2.00000 140 -2.2046 2.00000 141 -2.1816 2.00000 142 -2.0914 2.00000 143 -2.0834 2.00000 144 -2.0206 2.00000 145 -1.8261 2.00000 146 -1.8214 2.00000 147 -1.8118 2.00000 148 -1.7919 2.00000 149 -1.7411 2.00000 150 -1.7342 2.00000 151 -1.7291 2.00000 152 -1.7192 2.00000 153 -1.7121 2.00000 154 -1.7092 2.00000 155 -1.7090 2.00000 156 -1.7028 2.00000 157 -1.6618 2.00000 158 -1.6090 2.00000 159 -1.5517 2.00000 160 -1.5253 2.00000 161 3.8560 0.00000 162 4.2877 0.00000 163 4.3333 0.00000 164 5.1615 0.00000 165 5.7264 0.00000 166 6.3525 0.00000 167 6.8072 0.00000 168 6.8786 0.00000 169 6.8866 0.00000 170 7.0774 0.00000 171 7.0974 0.00000 172 7.1861 0.00000 173 7.1901 0.00000 174 7.2353 0.00000 175 7.3025 0.00000 176 7.3258 0.00000 177 7.4314 0.00000 178 7.4342 0.00000 179 7.5891 0.00000 180 7.8031 0.00000 181 7.8225 0.00000 182 7.9262 0.00000 183 7.9903 0.00000 184 8.0620 0.00000 185 8.1598 0.00000 186 8.1733 0.00000 187 8.2509 0.00000 188 8.3416 0.00000 189 8.4979 0.00000 190 8.5329 0.00000 191 8.5713 0.00000 192 8.6459 0.00000 193 8.6737 0.00000 194 8.6956 0.00000 195 8.9723 0.00000 196 8.9726 0.00000 197 9.0314 0.00000 198 9.1616 0.00000 199 9.2019 0.00000 200 9.2087 0.00000 201 9.2164 0.00000 202 9.3184 0.00000 203 9.4266 0.00000 204 9.4580 0.00000 205 9.5237 0.00000 206 9.5604 0.00000 207 9.6091 0.00000 208 9.6794 0.00000 209 9.7774 0.00000 210 9.7780 0.00000 211 9.7974 0.00000 212 9.8026 0.00000 213 10.1048 0.00000 214 10.2097 0.00000 215 10.2611 0.00000 216 10.2760 0.00000 217 10.3685 0.00000 218 10.4195 0.00000 219 10.4305 0.00000 220 10.5497 0.00000 221 10.5964 0.00000 222 10.6182 0.00000 223 10.6594 0.00000 224 10.6911 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0728 2.00000 2 -24.0718 2.00000 3 -24.0710 2.00000 4 -24.0695 2.00000 5 -20.6116 2.00000 6 -20.6100 2.00000 7 -20.4735 2.00000 8 -20.4635 2.00000 9 -20.3208 2.00000 10 -20.3157 2.00000 11 -20.2795 2.00000 12 -20.2339 2.00000 13 -20.2167 2.00000 14 -20.1619 2.00000 15 -20.1361 2.00000 16 -20.1172 2.00000 17 -20.0983 2.00000 18 -20.0700 2.00000 19 -20.0582 2.00000 20 -20.0359 2.00000 21 -20.0257 2.00000 22 -20.0210 2.00000 23 -19.9977 2.00000 24 -19.9344 2.00000 25 -19.9231 2.00000 26 -19.9077 2.00000 27 -19.8826 2.00000 28 -19.8761 2.00000 29 -19.7748 2.00000 30 -19.7674 2.00000 31 -19.7481 2.00000 32 -19.7350 2.00000 33 -19.7142 2.00000 34 -19.6942 2.00000 35 -19.6782 2.00000 36 -19.6668 2.00000 37 -19.5868 2.00000 38 -19.5449 2.00000 39 -19.5295 2.00000 40 -19.5042 2.00000 41 -10.1942 2.00000 42 -10.1408 2.00000 43 -10.1007 2.00000 44 -10.0351 2.00000 45 -8.7009 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6.06790 2.63786 19.18380 0.001718 0.001667 0.005446 1.82523 1.54069 6.29802 0.002220 0.001418 -0.000149 6.18311 1.54069 5.65916 -0.002220 0.001418 0.000149 9.23931 2.06677 17.64049 -0.002220 -0.001418 0.000149 4.88144 2.06677 18.27935 0.002220 -0.001418 -0.000149 2.72598 2.36994 3.73706 0.000259 0.004432 0.008559 5.28236 2.36994 8.22012 -0.000259 0.004432 -0.008559 8.33856 1.23752 20.20145 -0.000259 -0.004432 -0.008559 5.78219 1.23752 15.71838 0.000259 -0.004432 0.008559 7.73734 0.36986 3.66359 0.005315 0.001305 0.005410 0.27100 0.36986 8.29358 -0.005315 0.001305 -0.005410 3.32720 3.23760 20.27491 -0.005315 -0.001305 -0.005410 10.79354 3.23760 15.64492 0.005315 -0.001305 0.005410 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6704102269 eV energy without entropy= -511.6704102269 energy(sigma->0) = -511.67041023 d Force = 0.6550415E-03[ 0.326E-03, 0.984E-03] d Energy = 0.7959118E-03-0.141E-03 d Force = 0.1873662E+01[ 0.187E+01, 0.188E+01] d Ewald = 0.1928287E+01-0.546E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5363155E-02 (-0.2764829E+00) number of electron 320.0000002 magnetization augmentation part 24.4924701 magnetization free energy = -0.505858700769E+03 energy without entropy= -0.505858700769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.4379404E-02 (-0.5172621E-02) number of electron 320.0000002 magnetization augmentation part 24.4942236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 1.0512 free energy = -0.505863080174E+03 energy without entropy= -0.505863080174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4279878E-03 (-0.6275680E-04) number of electron 320.0000002 magnetization augmentation part 24.4938397 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6187 0.9910 2.2464 free energy = -0.505862652186E+03 energy without entropy= -0.505862652186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.9570375E-04 (-0.7083232E-04) number of electron 320.0000002 magnetization augmentation part 24.4933003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 2.3133 0.9329 0.9329 free energy = -0.505862556482E+03 energy without entropy= -0.505862556482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) :-0.1237851E-05 (-0.1117466E-04) number of electron 320.0000002 magnetization augmentation part 24.4935975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 2.4464 0.8543 1.1350 1.1350 free energy = -0.505862557720E+03 energy without entropy= -0.505862557720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.5073744E-06 (-0.2412545E-05) number of electron 320.0000002 magnetization augmentation part 24.4935975 magnetization free energy = -0.505862557213E+03 energy without entropy= -0.505862557213E+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 -38.9649 2 -38.9649 3 -39.3249 4 -39.3249 5 -95.7089 6 -95.7089 7 -95.7089 8 -95.7089 9 -75.3951 10 -75.3951 11 -75.3951 12 -75.3951 13 -75.2975 14 -75.2975 15 -75.2975 16 -75.2975 17 -75.3100 18 -75.3100 19 -75.3100 20 -75.3100 21 -75.3506 22 -75.3506 23 -75.3506 24 -75.3506 25 -75.2638 26 -75.2637 27 -75.2638 28 -75.2637 29 -75.1486 30 -75.1485 31 -75.1486 32 -75.1485 33 -75.3533 34 -75.3533 35 -75.3533 36 -75.3533 37 -75.7607 38 -75.7607 39 -75.7607 40 -75.7607 41 -75.3713 42 -75.3713 43 -75.3713 44 -75.3713 45 -75.4811 46 -75.4811 47 -75.4811 48 -75.4811 49 -38.8497 50 -38.8497 51 -38.8497 52 -38.8497 53 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0.99557 1.19351 0.009597 -0.004632 -0.007346 0.33738 0.99557 10.76794 -0.009597 -0.004632 0.007346 3.39157 2.61322 22.75352 -0.009597 0.004632 0.007346 10.71971 2.61322 13.17909 0.009597 0.004632 -0.007346 3.37560 0.27830 23.86424 0.047788 0.005122 0.025110 0.83824 0.27830 12.11662 -0.047788 0.005122 -0.025110 7.68149 3.33049 0.08279 -0.047788 -0.005122 -0.025110 10.21885 3.33049 11.83041 0.047788 -0.005122 0.025110 7.05552 0.69843 7.41648 0.025193 0.021896 -0.026372 0.94738 0.69843 4.54497 -0.025193 0.021896 0.026372 4.00157 2.91036 16.53055 -0.025193 -0.021896 0.026372 10.10971 2.91036 19.40206 0.025193 -0.021896 -0.026372 8.08257 1.85421 7.13425 -0.018750 -0.027706 -0.012790 9.81777 1.85421 4.77896 0.018750 -0.027706 0.012790 2.97452 1.75458 16.81278 0.018750 0.027706 0.012790 1.23932 1.75458 19.16807 -0.018750 0.027706 -0.012790 3.00480 0.96883 7.20222 0.000674 0.022382 -0.004926 4.99810 0.96883 4.75923 -0.000674 0.022382 0.004926 8.05229 2.63996 16.74481 -0.000674 -0.022382 0.004926 6.05899 2.63996 19.18780 0.000674 -0.022382 -0.004926 1.82139 1.54064 6.29458 0.005643 0.005758 0.003287 6.18152 1.54064 5.66688 -0.005643 0.005758 -0.003287 9.23570 2.06815 17.65245 -0.005643 -0.005758 -0.003287 4.87557 2.06815 18.28015 0.005643 -0.005758 0.003287 2.72680 2.37152 3.73641 0.000672 0.010686 0.014836 5.27611 2.37152 8.22504 -0.000672 0.010686 -0.014836 8.33029 1.23727 20.21062 -0.000672 -0.010686 -0.014836 5.78098 1.23727 15.72199 0.000672 -0.010686 0.014836 7.73388 0.37009 3.66298 0.005645 -0.007672 0.014444 0.26903 0.37009 8.29847 -0.005645 -0.007672 -0.014444 3.32321 3.23870 20.28405 -0.005645 0.007672 -0.014444 10.78806 3.23870 15.64856 0.005645 0.007672 0.014444 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6697444120 eV energy without entropy= -511.6697444120 energy(sigma->0) = -511.66974441 d Force =-0.7613767E-03[-0.217E-02, 0.652E-03] d Energy =-0.6658148E-03-0.956E-04 d Force = 0.3736096E+01[ 0.373E+01, 0.374E+01] d Ewald = 0.3849785E+01-0.114E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6181815E-03 (-0.1481515E+00) number of electron 320.0000000 magnetization augmentation part 24.5014475 magnetization free energy = -0.505861939539E+03 energy without entropy= -0.505861939539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2312276E-02 (-0.2741441E-02) number of electron 320.0000000 magnetization augmentation part 24.5005918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 1.0548 free energy = -0.505864251814E+03 energy without entropy= -0.505864251814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2382793E-03 (-0.3441484E-04) number of electron 320.0000000 magnetization augmentation part 24.5003972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6117 0.9929 2.2305 free energy = -0.505864013535E+03 energy without entropy= -0.505864013535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5610499E-04 (-0.3805304E-04) number of electron 320.0000000 magnetization augmentation part 24.5006375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 2.3035 0.9333 0.9333 free energy = -0.505863957430E+03 energy without entropy= -0.505863957430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.9708310E-07 (-0.5933790E-05) number of electron 320.0000000 magnetization augmentation part 24.5006375 magnetization free energy = -0.505863957527E+03 energy without entropy= -0.505863957527E+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 -38.9682 2 -38.9682 3 -39.3258 4 -39.3258 5 -95.7057 6 -95.7057 7 -95.7057 8 -95.7057 9 -75.3869 10 -75.3869 11 -75.3869 12 -75.3869 13 -75.3013 14 -75.3013 15 -75.3013 16 -75.3013 17 -75.3094 18 -75.3094 19 -75.3094 20 -75.3094 21 -75.3484 22 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0.000000 -0.000000 -0.000000 -1.89556 0.00000 12.00661 0.000000 -0.000000 -0.000000 4.00344 3.16579 5.97916 0.000000 -0.018713 -0.000000 7.05911 0.44203 17.96163 -0.000000 0.018713 0.000000 8.15096 3.22202 2.91453 0.030394 -0.021625 -0.012027 9.75837 3.22202 8.99550 -0.030394 -0.021625 0.012027 2.91159 0.38579 21.02626 -0.030394 0.021625 0.012027 1.30418 0.38579 14.94528 0.030394 0.021625 -0.012027 2.19424 0.68198 3.24153 0.030199 -0.025430 0.011507 5.81264 0.68198 8.71679 -0.030199 -0.025430 -0.011507 8.86831 2.92584 20.69926 -0.030199 0.025430 -0.011507 5.24991 2.92584 15.22399 0.030199 0.025430 0.011507 9.18126 3.17865 3.97931 -0.025611 0.020893 0.007284 8.72807 3.17865 7.93072 0.025611 0.020893 -0.007284 1.88129 0.42917 19.96147 0.025611 -0.020893 -0.007284 2.33448 0.42917 16.01007 -0.025611 -0.020893 0.007284 8.78885 3.53681 1.59125 -0.007556 0.014860 -0.006516 9.12048 3.53681 10.31878 0.007556 0.014860 0.006516 2.27370 0.07101 22.34954 0.007556 -0.014860 0.006516 1.94207 0.07101 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19.39515 0.000401 -0.008862 0.006121 8.08584 1.85456 7.13081 -0.004145 0.002425 0.006330 9.82349 1.85456 4.77922 0.004145 0.002425 -0.006330 2.97671 1.75326 16.80998 0.004145 -0.002425 -0.006330 1.23907 1.75326 19.16156 -0.004145 -0.002425 0.006330 3.00985 0.96939 7.20240 0.001623 0.003959 0.002991 4.99704 0.96939 4.75592 -0.001623 0.003959 -0.002991 8.05270 2.63842 16.73838 -0.001623 -0.003959 -0.002991 6.06551 2.63842 19.18487 0.001623 -0.003959 0.002991 1.82421 1.54068 6.29710 0.003419 0.002518 0.000845 6.18268 1.54068 5.66122 -0.003419 0.002518 -0.000845 9.23835 2.06714 17.64369 -0.003419 -0.002518 -0.000845 4.87987 2.06714 18.27956 0.003419 -0.002518 0.000845 2.72620 2.37037 3.73688 0.000359 0.005888 0.010019 5.28069 2.37037 8.22144 -0.000359 0.005888 -0.010019 8.33635 1.23745 20.20390 -0.000359 -0.005888 -0.010019 5.78186 1.23745 15.71935 0.000359 -0.005888 0.010019 7.73641 0.36992 3.66343 0.005352 -0.001030 0.007641 0.27047 0.36992 8.29489 -0.005352 -0.001030 -0.007641 3.32614 3.23790 20.27736 -0.005352 0.001030 -0.007641 10.79208 3.23790 15.64590 0.005352 0.001030 0.007641 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6705261397 eV energy without entropy= -511.6705261397 energy(sigma->0) = -511.67052614 d Force = 0.8048432E-03[ 0.158E-04, 0.159E-02] d Energy = 0.7817277E-03 0.231E-04 d Force =-0.2739828E+01[-0.274E+01,-0.274E+01] d Ewald =-0.2821296E+01 0.815E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6493590E-03 (-0.5075103E-02) number of electron 320.0000000 magnetization augmentation part 24.4990555 magnetization free energy = -0.505863308071E+03 energy without entropy= -0.505863308071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.5102434E-04 (-0.9368979E-04) number of electron 320.0000000 magnetization augmentation part 24.5010560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 1.0667 free energy = -0.505863359095E+03 energy without entropy= -0.505863359095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1101302E-04 (-0.2925185E-05) number of electron 320.0000000 magnetization augmentation part 24.5016907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 1.0275 1.8318 free energy = -0.505863348082E+03 energy without entropy= -0.505863348082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.2834237E-05 (-0.1015743E-05) number of electron 320.0000000 magnetization augmentation part 24.5016907 magnetization free energy = -0.505863345248E+03 energy without entropy= -0.505863345248E+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 -38.9678 2 -38.9678 3 -39.3253 4 -39.3253 5 -95.7052 6 -95.7052 7 -95.7052 8 -95.7052 9 -75.3851 10 -75.3851 11 -75.3851 12 -75.3851 13 -75.3011 14 -75.3011 15 -75.3011 16 -75.3011 17 -75.3088 18 -75.3088 19 -75.3088 20 -75.3088 21 -75.3487 22 -75.3487 23 -75.3487 24 -75.3487 25 -75.2659 26 -75.2659 27 -75.2659 28 -75.2659 29 -75.1454 30 -75.1454 31 -75.1454 32 -75.1454 33 -75.3558 34 -75.3558 35 -75.3558 36 -75.3558 37 -75.7588 38 -75.7588 39 -75.7588 40 -75.7588 41 -75.3765 42 -75.3765 43 -75.3765 44 -75.3765 45 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0.00000 218 10.4202 0.00000 219 10.4317 0.00000 220 10.5507 0.00000 221 10.5958 0.00000 222 10.6176 0.00000 223 10.6589 0.00000 224 10.6917 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0715 2.00000 2 -24.0705 2.00000 3 -24.0697 2.00000 4 -24.0682 2.00000 5 -20.6086 2.00000 6 -20.6069 2.00000 7 -20.4701 2.00000 8 -20.4600 2.00000 9 -20.3197 2.00000 10 -20.3149 2.00000 11 -20.2789 2.00000 12 -20.2329 2.00000 13 -20.2155 2.00000 14 -20.1611 2.00000 15 -20.1340 2.00000 16 -20.1151 2.00000 17 -20.0976 2.00000 18 -20.0682 2.00000 19 -20.0559 2.00000 20 -20.0359 2.00000 21 -20.0234 2.00000 22 -20.0195 2.00000 23 -19.9947 2.00000 24 -19.9333 2.00000 25 -19.9219 2.00000 26 -19.9059 2.00000 27 -19.8812 2.00000 28 -19.8759 2.00000 29 -19.7743 2.00000 30 -19.7674 2.00000 31 -19.7476 2.00000 32 -19.7323 2.00000 33 -19.7125 2.00000 34 -19.6929 2.00000 35 -19.6764 2.00000 36 -19.6664 2.00000 37 -19.5861 2.00000 38 -19.5442 2.00000 39 -19.5301 2.00000 40 -19.5047 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6708379684 eV energy without entropy= -511.6708379684 energy(sigma->0) = -511.67083797 d Force = 0.2535462E-03[ 0.211E-03, 0.296E-03] d Energy = 0.3118287E-03-0.583E-04 d Force =-0.2231553E+00[-0.223E+00,-0.223E+00] d Ewald = 0.1701669E+00-0.393E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000312 1 .order -0.000313 -0.000362 -0.000264 (g-gl).g = 0.198E-02 g.g = 0.207E-02 gl.gl = 0.600E-02 g(Force) = 0.176E-02 g(Stress)= 0.316E-03 ortho = 0.177E-03 gamma = 0.33077 trial = 0.16965 opt step = 0.62936 (harmonic = 0.62936) maximal distance =0.00241784 next E = -511.671197 (d E = -0.00067) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2401629E-02 (-0.3736730E-01) number of electron 320.0000001 magnetization augmentation part 24.4978142 magnetization free energy = -0.505860946453E+03 energy without entropy= -0.505860946453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.4286747E-03 (-0.7162819E-03) number of electron 320.0000001 magnetization augmentation part 24.5033313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0603 1.0603 free energy = -0.505861375128E+03 energy without entropy= -0.505861375128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.6616256E-04 (-0.1914351E-04) number of electron 320.0000001 magnetization augmentation part 24.5049373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 1.0050 1.8879 free energy = -0.505861308965E+03 energy without entropy= -0.505861308965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1584087E-04 (-0.7815563E-05) number of electron 320.0000001 magnetization augmentation part 24.5045180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 2.3059 0.9792 0.9792 free energy = -0.505861293125E+03 energy without entropy= -0.505861293125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.5414113E-06 (-0.9952460E-06) number of electron 320.0000001 magnetization augmentation part 24.5045180 magnetization free energy = -0.505861293666E+03 energy without entropy= -0.505861293666E+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 -38.9671 2 -38.9671 3 -39.3231 4 -39.3231 5 -95.7025 6 -95.7025 7 -95.7025 8 -95.7025 9 -75.3773 10 -75.3773 11 -75.3773 12 -75.3773 13 -75.3002 14 -75.3002 15 -75.3002 16 -75.3002 17 -75.3085 18 -75.3085 19 -75.3085 20 -75.3085 21 -75.3490 22 -75.3490 23 -75.3490 24 -75.3490 25 -75.2667 26 -75.2667 27 -75.2667 28 -75.2667 29 -75.1455 30 -75.1455 31 -75.1455 32 -75.1455 33 -75.3546 34 -75.3546 35 -75.3546 36 -75.3546 37 -75.7573 38 -75.7573 39 -75.7573 40 -75.7573 41 -75.3733 42 -75.3733 43 -75.3733 44 -75.3733 45 -75.4810 46 -75.4810 47 -75.4810 48 -75.4810 49 -38.8530 50 -38.8530 51 -38.8530 52 -38.8530 53 -38.7864 54 -38.7864 55 -38.7864 56 -38.7864 57 -38.6280 58 -38.6280 59 -38.6280 60 -38.6280 61 -38.7750 62 -38.7749 63 -38.7750 64 -38.7749 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0.403E+02 0.364E+02 -.598E+01 -.467E+02 -.410E+02 0.525E+00 0.646E+01 0.455E+01 0.382E-04 -.607E-04 -.373E-03 ----------------------------------------------------------------------------------------------- 0.374E-11 -.382E-10 0.641E-10 -.115E-12 0.206E-12 0.462E-12 0.411E-14 -.151E-13 0.444E-14 0.431E-11 0.424E-11 -.256E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -1.89494 0.00000 12.00734 -0.000000 -0.000000 -0.000000 4.00141 3.16623 5.97940 0.000000 -0.030282 -0.000000 7.05534 0.44163 17.96248 -0.000000 0.030282 0.000000 8.14811 3.22141 2.91390 0.011379 0.013010 -0.003806 9.75247 3.22141 8.99639 -0.011379 0.013010 0.003806 2.90865 0.38645 21.02799 -0.011379 -0.013010 0.003806 1.30428 0.38645 14.94550 0.011379 -0.013010 -0.003806 2.19417 0.68142 3.24128 0.016308 -0.012513 0.010426 5.80864 0.68142 8.71753 -0.016308 -0.012513 -0.010426 8.86258 2.92645 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6.18065 1.54050 5.66382 0.020764 -0.004694 0.010195 9.23459 2.06736 17.64689 0.020764 0.004694 0.010195 4.87610 2.06736 18.27807 -0.020764 0.004694 -0.010195 2.72598 2.37088 3.73648 -0.004234 -0.020326 -0.010109 5.27684 2.37088 8.22233 0.004234 -0.020326 0.010109 8.33077 1.23699 20.20540 0.004234 0.020326 0.010109 5.77992 1.23699 15.71955 -0.004234 0.020326 -0.010109 7.73363 0.36994 3.66284 0.002820 0.010971 -0.005465 0.26919 0.36994 8.29597 -0.002820 0.010971 0.005465 3.32313 3.23793 20.27904 -0.002820 -0.010971 0.005465 10.78756 3.23793 15.64591 0.002820 -0.010971 -0.005465 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6712932873 eV energy without entropy= -511.6712932873 energy(sigma->0) = -511.67129329 d Force = 0.3379980E-03[ 0.104E-03, 0.572E-03] d Energy = 0.4553189E-03-0.117E-03 d Force =-0.6051958E+00[-0.605E+00,-0.605E+00] d Ewald = 0.4613546E+00-0.107E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9395643E-03 (-0.7990621E-02) number of electron 320.0000001 magnetization augmentation part 24.5013487 magnetization free energy = -0.505860353560E+03 energy without entropy= -0.505860353560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.7572834E-04 (-0.1614287E-03) number of electron 320.0000001 magnetization augmentation part 24.5044517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1043 1.1043 free energy = -0.505860429289E+03 energy without entropy= -0.505860429289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1504584E-04 (-0.5361592E-05) number of electron 320.0000001 magnetization augmentation part 24.5053480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 1.0538 1.6163 free energy = -0.505860414243E+03 energy without entropy= -0.505860414243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2870373E-05 (-0.1141380E-05) number of electron 320.0000001 magnetization augmentation part 24.5053480 magnetization free energy = -0.505860411372E+03 energy without entropy= -0.505860411372E+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 -38.9663 2 -38.9663 3 -39.3217 4 -39.3217 5 -95.7012 6 -95.7012 7 -95.7012 8 -95.7012 9 -75.3760 10 -75.3760 11 -75.3760 12 -75.3760 13 -75.2985 14 -75.2985 15 -75.2985 16 -75.2985 17 -75.3097 18 -75.3097 19 -75.3097 20 -75.3097 21 -75.3466 22 -75.3466 23 -75.3466 24 -75.3466 25 -75.2667 26 -75.2667 27 -75.2667 28 -75.2667 29 -75.1439 30 -75.1439 31 -75.1439 32 -75.1439 33 -75.3532 34 -75.3532 35 -75.3532 36 -75.3532 37 -75.7581 38 -75.7581 39 -75.7581 40 -75.7581 41 -75.3716 42 -75.3716 43 -75.3716 44 -75.3716 45 -75.4790 46 -75.4790 47 -75.4790 48 -75.4790 49 -38.8561 50 -38.8561 51 -38.8561 52 -38.8561 53 -38.7837 54 -38.7837 55 -38.7837 56 -38.7837 57 -38.6255 58 -38.6255 59 -38.6255 60 -38.6255 61 -38.7731 62 -38.7731 63 -38.7731 64 -38.7731 65 -39.0098 66 -39.0098 67 -39.0098 68 -39.0098 69 -38.9473 70 -38.9473 71 -38.9473 72 -38.9473 73 -39.1408 74 -39.1408 75 -39.1408 76 -39.1408 77 -38.9389 78 -38.9389 79 -38.9389 80 -38.9389 81 -38.8100 82 -38.8100 83 -38.8100 84 -38.8100 85 -38.9000 86 -38.9000 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0.240E-13 0.300E-11 0.624E-11 0.164E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 -1.89474 0.00000 12.00731 0.000000 0.000000 0.000000 4.00074 3.16596 5.97935 0.000000 -0.029167 -0.000000 7.05411 0.44190 17.96236 -0.000000 0.029167 0.000000 8.14727 3.22140 2.91360 0.002429 0.004078 0.004621 9.75044 3.22140 8.99650 -0.002429 0.004078 -0.004621 2.90759 0.38647 21.02811 -0.002429 -0.004078 -0.004621 1.30441 0.38647 14.94521 0.002429 -0.004078 0.004621 2.19432 0.68109 3.24128 0.005511 -0.000152 0.009593 5.80717 0.68109 8.71743 -0.005511 -0.000152 -0.009593 8.86054 2.92677 20.70043 -0.005511 0.000152 -0.009593 5.24769 2.92677 15.22428 0.005511 0.000152 0.009593 9.17607 3.17924 3.97922 0.001605 0.002414 0.011326 8.72164 3.17924 7.93088 -0.001605 0.002414 -0.011326 1.87878 0.42863 19.96249 -0.001605 -0.002414 -0.011326 2.33321 0.42863 16.01083 0.001605 -0.002414 0.011326 8.78423 3.53721 1.59049 0.004733 0.002963 -0.012384 9.11349 3.53721 10.31961 -0.004733 0.002963 0.012384 2.27063 0.07065 22.35122 -0.004733 -0.002963 0.012384 1.94137 0.07065 13.62210 0.004733 -0.002963 -0.012384 7.46148 1.89890 2.79894 -0.000222 -0.007208 -0.009645 10.43623 1.89890 9.11116 0.000222 -0.007208 0.009645 3.59338 1.70897 21.14277 0.000222 0.007208 0.009645 0.61862 1.70897 14.83055 -0.000222 0.007208 -0.009645 10.61403 1.58653 1.04370 0.010088 0.002999 -0.004532 7.28368 1.58653 10.86640 -0.010088 0.002999 0.004532 0.44082 2.02133 22.89801 -0.010088 -0.002999 0.004532 3.77118 2.02133 13.07531 0.010088 -0.002999 -0.004532 5.00584 2.38507 1.64459 -0.011212 0.003911 0.013435 2.99565 2.38507 10.31411 0.011212 0.003911 -0.013435 6.04902 1.22280 22.29712 0.011212 -0.003911 -0.013435 8.05921 1.22280 13.62760 -0.011212 -0.003911 0.013435 7.92808 0.41407 0.44746 -0.000207 0.005973 -0.002072 0.07341 0.41407 11.51124 0.000207 0.005973 0.002072 3.12678 3.19380 23.49424 0.000207 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10.64076 -0.000167 0.006858 -0.008109 1.04876 1.27479 22.67237 -0.000167 -0.006858 -0.008109 3.16324 1.27479 13.30094 0.000167 -0.006858 0.008109 4.52327 1.52506 1.56596 -0.004837 -0.011839 0.003563 3.47822 1.52506 10.39274 0.004837 -0.011839 -0.003563 6.53159 2.08281 22.37574 0.004837 0.011839 -0.003563 7.57664 2.08281 13.54897 -0.004837 0.011839 0.003563 5.82305 2.19533 2.16092 0.006463 0.000907 -0.003707 2.17844 2.19533 9.79779 -0.006463 0.000907 0.003707 5.23181 1.41253 21.78079 -0.006463 -0.000907 0.003707 8.87642 1.41253 14.14392 0.006463 -0.000907 -0.003707 7.66495 0.99517 1.19349 -0.004671 0.007147 0.006049 0.33653 0.99517 10.76521 0.004671 0.007147 -0.006049 3.38990 2.61270 22.74821 0.004671 -0.007147 -0.006049 10.71833 2.61270 13.17650 -0.004671 -0.007147 0.006049 3.37499 0.27766 23.85960 -0.008195 0.000977 -0.008269 0.83701 0.27766 12.11372 0.008195 0.000977 0.008269 7.67986 3.33021 0.08211 0.008195 -0.000977 0.008269 10.21785 3.33021 11.82799 -0.008195 -0.000977 -0.008269 7.05430 0.69910 7.41451 -0.004149 0.003820 0.006065 0.94718 0.69910 4.54419 0.004149 0.003820 -0.006065 4.00055 2.90876 16.52720 0.004149 -0.003820 -0.006065 10.10767 2.90876 19.39752 -0.004149 -0.003820 0.006065 8.08077 1.85377 7.13222 -0.008163 -0.005598 -0.002461 9.81695 1.85377 4.77788 0.008163 -0.005598 0.002461 2.97409 1.75410 16.80949 0.008163 0.005598 0.002461 1.23791 1.75410 19.16383 -0.008163 0.005598 -0.002461 3.00512 0.96904 7.20127 0.005243 -0.000381 0.005741 4.99636 0.96904 4.75744 -0.005243 -0.000381 -0.005741 8.04973 2.63883 16.74044 -0.005243 0.000381 -0.005741 6.05849 2.63883 19.18427 0.005243 0.000381 0.005741 1.82128 1.54039 6.29414 -0.007771 -0.001410 -0.003290 6.18021 1.54039 5.66457 0.007771 -0.001410 0.003290 9.23358 2.06747 17.64757 0.007771 0.001410 0.003290 4.87465 2.06747 18.27714 -0.007771 0.001410 -0.003290 2.72581 2.37076 3.73616 -0.002685 -0.010271 -0.003509 5.27568 2.37076 8.22254 0.002685 -0.010271 0.003509 8.32905 1.23711 20.20555 0.002685 0.010271 0.003509 5.77918 1.23711 15.71917 -0.002685 0.010271 -0.003509 7.73271 0.37008 3.66252 0.002707 0.010014 -0.004996 0.26877 0.37008 8.29618 -0.002707 0.010014 0.004996 3.32214 3.23779 20.27918 -0.002707 -0.010014 0.004996 10.78608 3.23779 15.64553 0.002707 -0.010014 -0.004996 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6717150169 eV energy without entropy= -511.6717150169 energy(sigma->0) = -511.67171502 d Force = 0.3934183E-03[ 0.289E-03, 0.498E-03] d Energy = 0.4217296E-03-0.283E-04 d Force = 0.1538037E+00[ 0.154E+00, 0.154E+00] d Ewald = 0.7256698E+00-0.572E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000422 1 .order -0.000413 -0.000521 -0.000306 (g-gl).g = 0.143E-02 g.g = 0.177E-02 gl.gl = 0.207E-02 g(Force) = 0.175E-02 g(Stress)= 0.227E-04 ortho = 0.323E-03 gamma = 0.68897 trial = 0.26160 opt step = 0.63242 (harmonic = 0.63242) maximal distance =0.00198498 next E = -511.671923 (d E = -0.00063) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1722577E-02 (-0.1601860E-01) number of electron 320.0000001 magnetization augmentation part 24.5005573 magnetization free energy = -0.505858691666E+03 energy without entropy= -0.505858691666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1410721E-03 (-0.3204025E-03) number of electron 320.0000001 magnetization augmentation part 24.5050211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 1.1026 free energy = -0.505858832738E+03 energy without entropy= -0.505858832738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2974394E-04 (-0.1126531E-04) number of electron 320.0000001 magnetization augmentation part 24.5062816 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3272 1.0595 1.5949 free energy = -0.505858802994E+03 energy without entropy= -0.505858802994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.5896363E-05 (-0.2454919E-05) number of electron 320.0000001 magnetization augmentation part 24.5062816 magnetization free energy = -0.505858797097E+03 energy without entropy= -0.505858797097E+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 -38.9651 2 -38.9651 3 -39.3199 4 -39.3199 5 -95.6997 6 -95.6997 7 -95.6997 8 -95.6997 9 -75.3737 10 -75.3737 11 -75.3737 12 -75.3737 13 -75.2965 14 -75.2965 15 -75.2965 16 -75.2965 17 -75.3121 18 -75.3121 19 -75.3121 20 -75.3121 21 -75.3435 22 -75.3435 23 -75.3435 24 -75.3435 25 -75.2669 26 -75.2669 27 -75.2669 28 -75.2669 29 -75.1416 30 -75.1416 31 -75.1416 32 -75.1416 33 -75.3510 34 -75.3510 35 -75.3510 36 -75.3510 37 -75.7594 38 -75.7594 39 -75.7594 40 -75.7594 41 -75.3693 42 -75.3693 43 -75.3693 44 -75.3693 45 -75.4766 46 -75.4766 47 -75.4766 48 -75.4766 49 -38.8606 50 -38.8606 51 -38.8606 52 -38.8606 53 -38.7799 54 -38.7799 55 -38.7799 56 -38.7799 57 -38.6218 58 -38.6218 59 -38.6218 60 -38.6218 61 -38.7704 62 -38.7704 63 -38.7704 64 -38.7704 65 -39.0080 66 -39.0080 67 -39.0080 68 -39.0080 69 -38.9469 70 -38.9469 71 -38.9469 72 -38.9469 73 -39.1433 74 -39.1433 75 -39.1433 76 -39.1433 77 -38.9470 78 -38.9470 79 -38.9470 80 -38.9470 81 -38.8121 82 -38.8121 83 -38.8121 84 -38.8121 85 -38.8919 86 -38.8919 87 -38.8919 88 -38.8919 89 -39.0471 90 -39.0471 91 -39.0471 92 -39.0471 93 -38.9495 94 -38.9495 95 -38.9495 96 -38.9495 E-fermi : -1.2516 XC(G=0): -8.3448 alpha+bet : -6.7985 Fermi energy: -1.2515963503 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0796 2.00000 2 -24.0785 2.00000 3 -24.0772 2.00000 4 -24.0761 2.00000 5 -20.6345 2.00000 6 -20.6283 2.00000 7 -20.4431 2.00000 8 -20.4193 2.00000 9 -20.3167 2.00000 10 -20.3019 2.00000 11 -20.1770 2.00000 12 -20.1723 2.00000 13 -20.1534 2.00000 14 -20.1387 2.00000 15 -20.1341 2.00000 16 -20.1079 2.00000 17 -20.0436 2.00000 18 -20.0431 2.00000 19 -20.0409 2.00000 20 -20.0096 2.00000 21 -19.9980 2.00000 22 -19.9720 2.00000 23 -19.9686 2.00000 24 -19.9399 2.00000 25 -19.9234 2.00000 26 -19.9186 2.00000 27 -19.8390 2.00000 28 -19.8301 2.00000 29 -19.7943 2.00000 30 -19.7875 2.00000 31 -19.7830 2.00000 32 -19.7705 2.00000 33 -19.7076 2.00000 34 -19.7046 2.00000 35 -19.7042 2.00000 36 -19.6965 2.00000 37 -19.6706 2.00000 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0.000435 -0.003979 -0.005827 5.77813 1.23727 15.71862 -0.000435 -0.003979 0.005827 7.73141 0.37028 3.66207 0.002575 0.008704 -0.004358 0.26818 0.37028 8.29648 -0.002575 0.008704 0.004358 3.32075 3.23759 20.27939 -0.002575 -0.008704 0.004358 10.78398 3.23759 15.64498 0.002575 -0.008704 -0.004358 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6719511437 eV energy without entropy= -511.6719511437 energy(sigma->0) = -511.67195114 d Force = 0.2031216E-03[-0.365E-05, 0.410E-03] d Energy = 0.2361268E-03-0.330E-04 d Force = 0.2172170E+00[ 0.217E+00, 0.218E+00] d Ewald = 0.1028290E+01-0.811E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1297148E-02 (-0.1405357E-01) number of electron 320.0000002 magnetization augmentation part 24.4999060 magnetization free energy = -0.505857505846E+03 energy without entropy= -0.505857505846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1200961E-03 (-0.2755506E-03) number of electron 320.0000002 magnetization augmentation part 24.5040691 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0515 1.0515 free energy = -0.505857625942E+03 energy without entropy= -0.505857625942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2867901E-04 (-0.7126523E-05) number of electron 320.0000002 magnetization augmentation part 24.5048347 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 1.0357 1.6825 free energy = -0.505857597263E+03 energy without entropy= -0.505857597263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.5295602E-05 (-0.2477953E-05) number of electron 320.0000002 magnetization augmentation part 24.5048347 magnetization free energy = -0.505857591967E+03 energy without entropy= -0.505857591967E+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 -38.9638 2 -38.9638 3 -39.3176 4 -39.3176 5 -95.7007 6 -95.7007 7 -95.7007 8 -95.7007 9 -75.3733 10 -75.3733 11 -75.3733 12 -75.3733 13 -75.2980 14 -75.2980 15 -75.2980 16 -75.2980 17 -75.3114 18 -75.3114 19 -75.3114 20 -75.3114 21 -75.3454 22 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0.000000 -1.89417 0.00000 12.00717 0.000000 -0.000000 0.000000 3.99903 3.16488 5.97920 0.000000 -0.021758 -0.000000 7.05097 0.44303 17.96200 -0.000000 0.021758 0.000000 8.14494 3.22124 2.91311 -0.007524 -0.001206 0.004604 9.74536 3.22124 8.99654 0.007524 -0.001206 -0.004604 2.90507 0.38667 21.02809 0.007524 0.001206 -0.004604 1.30465 0.38667 14.94466 -0.007524 0.001206 0.004604 2.19454 0.68053 3.24139 -0.013234 0.018671 0.005152 5.80352 0.68053 8.71702 0.013234 0.018671 -0.005152 8.85546 2.92738 20.69981 0.013234 -0.018671 -0.005152 5.24649 2.92738 15.22418 -0.013234 -0.018671 0.005152 9.17275 3.17971 3.97948 0.011670 -0.007909 0.002032 8.71755 3.17971 7.93017 -0.011670 -0.007909 -0.002032 1.87726 0.42820 19.96172 -0.011670 0.007909 -0.002032 2.33245 0.42820 16.01103 0.011670 0.007909 0.002032 8.78138 3.53759 1.58950 0.006063 -0.007138 0.003650 9.10892 3.53759 10.32014 -0.006063 -0.007138 -0.003650 2.26863 0.07032 22.35170 -0.006063 0.007138 -0.003650 1.94108 0.07032 13.62106 0.006063 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17.23026 0.009344 0.011948 0.008422 0.81190 2.55361 18.74250 -0.009344 0.011948 -0.008422 2.67533 1.77084 6.72500 -0.007183 -0.004696 -0.008958 5.32273 1.77084 5.23341 0.007183 -0.004696 0.008958 8.37467 1.83707 17.21620 0.007183 0.004696 0.008958 5.72727 1.83707 18.70780 -0.007183 0.004696 -0.008958 12.73953 3.18680 4.22292 -0.003096 -0.002791 -0.009886 5.15076 3.18680 7.68673 0.003096 -0.002791 0.009886 -1.68953 0.42111 19.71828 0.003096 0.002791 0.009886 5.89924 0.42111 16.25447 -0.003096 0.002791 -0.009886 11.13562 1.35710 1.84540 0.011748 -0.001962 0.002500 6.75468 1.35710 10.06424 -0.011748 -0.001962 -0.002500 -0.08561 2.25081 22.09580 -0.011748 0.001962 -0.002500 4.29532 2.25081 13.87696 0.011748 0.001962 0.002500 10.00274 2.33329 1.26939 0.004183 0.000194 -0.000486 7.88756 2.33329 10.64025 -0.004183 0.000194 0.000486 1.04727 1.27462 22.67181 -0.004183 -0.000194 0.000486 3.16244 1.27462 13.30095 0.004183 -0.000194 -0.000486 4.52044 1.52526 1.56626 0.000494 -0.001338 0.003467 3.47762 1.52526 10.39215 -0.000494 -0.001338 -0.003467 6.52957 2.08265 22.37494 -0.000494 0.001338 -0.003467 7.57238 2.08265 13.54905 0.000494 0.001338 0.003467 5.81994 2.19607 2.16137 0.000262 0.003079 -0.007365 2.17812 2.19607 9.79704 -0.000262 0.003079 0.007365 5.23006 1.41184 21.77983 -0.000262 -0.003079 0.007365 8.87189 1.41184 14.14416 0.000262 -0.003079 -0.007365 7.66105 0.99613 1.19300 -0.005900 0.003502 -0.000539 0.33701 0.99613 10.76541 0.005900 0.003502 0.000539 3.38896 2.61178 22.74821 0.005900 -0.003502 0.000539 10.71299 2.61178 13.17579 -0.005900 -0.003502 -0.000539 3.37222 0.27877 23.85779 -0.004755 0.004290 -0.001450 0.83749 0.27877 12.11497 0.004755 0.004290 0.001450 7.67779 3.32915 0.08341 0.004755 -0.004290 0.001450 10.21251 3.32915 11.82623 -0.004755 -0.004290 -0.001450 7.05134 0.69875 7.41549 -0.011650 -0.000904 0.014674 0.94672 0.69875 4.54292 0.011650 -0.000904 -0.014674 3.99867 2.90916 16.52571 0.011650 0.000904 -0.014674 10.10328 2.90916 19.39828 -0.011650 0.000904 0.014674 8.07716 1.85304 7.13261 0.003617 0.018368 0.009605 9.81314 1.85304 4.77704 -0.003617 0.018368 -0.009605 2.97284 1.75487 16.80859 -0.003617 -0.018368 -0.009605 1.23687 1.75487 19.16417 0.003617 -0.018368 0.009605 3.00249 0.96885 7.20052 0.004720 0.000870 0.004212 4.99557 0.96885 4.75789 -0.004720 0.000870 -0.004212 8.04751 2.63906 16.74068 -0.004720 -0.000870 -0.004212 6.05444 2.63906 19.18331 0.004720 -0.000870 0.004212 1.81916 1.54017 6.29200 0.003535 0.000535 0.002800 6.17890 1.54017 5.66641 -0.003535 0.000535 -0.002800 9.23084 2.06775 17.64921 -0.003535 -0.000535 -0.002800 4.87110 2.06775 18.27479 0.003535 -0.000535 0.002800 2.72536 2.37055 3.73542 -0.000016 0.006715 0.006553 5.27270 2.37055 8.22299 0.000016 0.006715 -0.006553 8.32464 1.23737 20.20578 0.000016 -0.006715 -0.006553 5.77730 1.23737 15.71821 -0.000016 -0.006715 0.006553 7.73037 0.37058 3.66165 0.003438 -0.004591 0.004395 0.26769 0.37058 8.29676 -0.003438 -0.004591 -0.004395 3.31963 3.23733 20.27955 -0.003438 0.004591 -0.004395 10.78232 3.23733 15.64444 0.003438 0.004591 0.004395 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6723007486 eV energy without entropy= -511.6723007486 energy(sigma->0) = -511.67230075 d Force = 0.3208184E-03[ 0.219E-03, 0.423E-03] d Energy = 0.3496049E-03-0.288E-04 d Force = 0.1382449E+01[ 0.138E+01, 0.138E+01] d Ewald = 0.2051224E+01-0.669E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000350 1 .order -0.000323 -0.000428 -0.000218 (g-gl).g = 0.167E-02 g.g = 0.132E-02 gl.gl = 0.177E-02 g(Force) = 0.132E-02 g(Stress)= 0.346E-05 ortho = 0.144E-05 gamma = 0.94652 trial = 0.32282 opt step = 0.65807 (harmonic = 0.65807) maximal distance =0.00198134 next E = -511.672387 (d E = -0.00044) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1561661E-02 (-0.1517849E-01) number of electron 320.0000002 magnetization augmentation part 24.4982808 magnetization free energy = -0.505856035602E+03 energy without entropy= -0.505856035602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1296397E-03 (-0.2979765E-03) number of electron 320.0000002 magnetization augmentation part 24.5026395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0483 1.0483 free energy = -0.505856165241E+03 energy without entropy= -0.505856165241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3101506E-04 (-0.7700995E-05) number of electron 320.0000002 magnetization augmentation part 24.5034380 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 1.0408 1.6671 free energy = -0.505856134226E+03 energy without entropy= -0.505856134226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.5895061E-05 (-0.2639438E-05) number of electron 320.0000002 magnetization augmentation part 24.5034380 magnetization free energy = -0.505856128331E+03 energy without entropy= -0.505856128331E+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 -38.9623 2 -38.9623 3 -39.3153 4 -39.3153 5 -95.7015 6 -95.7015 7 -95.7015 8 -95.7015 9 -75.3732 10 -75.3732 11 -75.3732 12 -75.3732 13 -75.2997 14 -75.2997 15 -75.2997 16 -75.2997 17 -75.3104 18 -75.3104 19 -75.3104 20 -75.3104 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-155.39141 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.06052 -7.92198 -8.20667 0.00000 -0.00000 0.22165 ------------------------------------------------------------------------------------- Total 0.03457 -0.04364 -0.39566 0.00000 -0.00000 -0.00567 in kB 0.06469 -0.08165 -0.74034 0.00000 -0.00000 -0.01061 external pressure = -0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 856.25 direct lattice vectors reciprocal lattice vectors 9.890345256 -0.000000000 -0.048818911 0.101187485 -0.138582599 0.015960329 4.945172623 3.607956569 -0.024409456 0.000000000 0.277165199 -0.000000000 -3.787759260 0.000000000 24.014156310 0.000205706 0.000000000 0.041674550 length of vectors 9.890465741 6.121493175 24.311043241 0.172333329 0.277165199 0.041675058 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.000000 -1.89388 0.00000 12.00708 -0.000000 0.000000 0.000000 3.99823 3.16415 5.97913 0.000000 -0.015859 -0.000000 7.04953 0.44381 17.96180 -0.000000 0.015859 0.000000 8.14375 3.22111 2.91303 -0.004582 0.007082 -0.008027 9.74307 3.22111 8.99641 0.004582 0.007082 0.008027 2.90401 0.38685 21.02790 0.004582 -0.007082 0.008027 1.30469 0.38685 14.94452 -0.004582 -0.007082 -0.008027 2.19458 0.68042 3.24152 -0.017831 0.021094 0.002112 5.80189 0.68042 8.71674 0.017831 0.021094 -0.002112 8.85318 2.92754 20.69941 0.017831 -0.021094 -0.002112 5.24587 2.92754 15.22418 -0.017831 -0.021094 0.002112 9.17127 3.17992 3.97967 0.013634 -0.012306 -0.002753 8.71554 3.17992 7.92977 -0.013634 -0.012306 0.002753 1.87649 0.42804 19.96126 -0.013634 0.012306 0.002753 2.33222 0.42804 16.01116 0.013634 0.012306 -0.002753 8.78013 3.53779 1.58892 0.000576 -0.013506 0.022389 9.10668 3.53779 10.32052 -0.000576 -0.013506 -0.022389 2.26763 0.07017 22.35201 -0.000576 0.013506 -0.022389 1.94108 0.07017 13.62041 0.000576 0.013506 0.022389 7.45672 1.89892 2.79803 0.018597 -0.000090 -0.009242 10.43010 1.89892 9.11141 -0.018597 -0.000090 0.009242 3.59104 1.70904 21.14290 -0.018597 0.000090 0.009242 0.61766 1.70904 14.82952 0.018597 0.000090 -0.009242 10.60882 1.58683 1.04224 0.011914 0.008805 0.012690 7.27799 1.58683 10.86720 -0.011914 0.008805 -0.012690 0.43894 2.02113 22.89868 -0.011914 -0.008805 -0.012690 3.76977 2.02113 13.07373 0.011914 -0.008805 0.012690 5.00011 2.38652 1.64662 -0.003207 -0.007028 0.016880 2.99635 2.38652 10.31164 0.003207 -0.007028 -0.016880 6.04765 1.22144 22.29431 0.003207 0.007028 -0.016880 8.05140 1.22144 13.62929 -0.003207 0.007028 0.016880 7.92245 0.41719 0.44521 -0.007509 0.004927 -0.001803 0.07402 0.41719 11.51305 0.007509 0.004927 0.001803 3.12531 3.19077 23.49572 0.007509 -0.004927 0.001803 10.97374 3.19077 12.42788 -0.007509 -0.004927 -0.001803 7.65055 1.05407 6.71148 -0.006174 -0.014057 -0.014701 10.23626 1.05407 5.19797 0.006174 -0.014057 0.014701 3.39721 2.55388 17.22945 0.006174 0.014057 0.014701 0.81149 2.55388 18.74296 -0.006174 0.014057 -0.014701 2.67428 1.77071 6.72401 0.005342 -0.016730 0.005066 5.32219 1.77071 5.23425 -0.005342 -0.016730 -0.005066 8.37348 1.83724 17.21692 -0.005342 0.016730 -0.005066 5.72557 1.83724 18.70668 0.005342 0.016730 0.005066 12.73731 3.18679 4.22262 -0.004974 0.008559 -0.019997 5.14950 3.18679 7.68682 0.004974 0.008559 0.019997 -1.68956 0.42116 19.71831 0.004974 -0.008559 0.019997 5.89826 0.42116 16.25411 -0.004974 -0.008559 -0.019997 11.13400 1.35726 1.84510 0.007281 -0.001108 -0.006804 6.75281 1.35726 10.06434 -0.007281 -0.001108 0.006804 -0.08624 2.25069 22.09583 -0.007281 0.001108 0.006804 4.29495 2.25069 13.87659 0.007281 0.001108 -0.006804 10.00121 2.33338 1.26945 0.000128 0.004373 -0.002406 7.88560 2.33338 10.63999 -0.000128 0.004373 0.002406 1.04655 1.27458 22.67148 -0.000128 -0.004373 0.002406 3.16216 1.27458 13.30094 0.000128 -0.004373 -0.002406 4.51910 1.52534 1.56644 0.001609 0.000688 0.003275 3.47737 1.52534 10.39182 -0.001609 0.000688 -0.003275 6.52866 2.08262 22.37449 -0.001609 -0.000688 -0.003275 7.57039 2.08262 13.54911 0.001609 -0.000688 0.003275 5.81854 2.19644 2.16156 -0.006255 0.004272 -0.010895 2.17793 2.19644 9.79670 0.006255 0.004272 0.010895 5.22922 1.41151 21.77937 0.006255 -0.004272 0.010895 8.86983 1.41151 14.14423 -0.006255 -0.004272 -0.010895 7.65914 0.99666 1.19283 -0.004489 -0.001136 -0.007678 0.33732 0.99666 10.76543 0.004489 -0.001136 0.007678 3.38862 2.61130 22.74810 0.004489 0.001136 0.007678 10.71044 2.61130 13.17550 -0.004489 0.001136 -0.007678 3.37085 0.27931 23.85681 0.003250 0.006672 0.006207 0.83785 0.27931 12.11561 -0.003250 0.006672 -0.006207 7.67691 3.32865 0.08412 -0.003250 -0.006672 -0.006207 10.20990 3.32865 11.82532 0.003250 -0.006672 0.006207 7.04987 0.69860 7.41605 -0.014277 -0.002677 0.017261 0.94660 0.69860 4.54221 0.014277 -0.002677 -0.017261 3.99789 2.90935 16.52488 0.014277 0.002677 -0.017261 10.10116 2.90935 19.39872 -0.014277 0.002677 0.017261 8.07549 1.85286 7.13287 0.004445 0.020415 0.010442 9.81132 1.85286 4.77657 -0.004445 0.020415 -0.010442 2.97226 1.75510 16.80806 -0.004445 -0.020415 -0.010442 1.23644 1.75510 19.16436 0.004445 -0.020415 0.010442 3.00136 0.96867 7.20026 -0.001122 0.013680 -0.004160 4.99511 0.96867 4.75800 0.001122 0.013680 0.004160 8.04640 2.63929 16.74066 0.001122 -0.013680 0.004160 6.05265 2.63929 19.18293 -0.001122 -0.013680 -0.004160 1.81827 1.54010 6.29104 -0.003593 -0.002159 -0.000929 6.17820 1.54010 5.66722 0.003593 -0.002159 0.000929 9.22949 2.06786 17.64989 0.003593 0.002159 0.000929 4.86956 2.06786 18.27371 -0.003593 0.002159 -0.000929 2.72515 2.37050 3.73512 0.000398 0.009529 0.007300 5.27132 2.37050 8.22314 -0.000398 0.009529 -0.007300 8.32261 1.23746 20.20581 -0.000398 -0.009529 -0.007300 5.77644 1.23746 15.71779 0.000398 -0.009529 0.007300 7.72929 0.37090 3.66121 0.004340 -0.018475 0.013474 0.26717 0.37090 8.29705 -0.004340 -0.018475 -0.013474 3.31847 3.23706 20.27972 -0.004340 0.018475 -0.013474 10.78059 3.23706 15.64387 0.004340 0.018475 0.013474 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6724533639 eV energy without entropy= -511.6724533639 energy(sigma->0) = -511.67245336 d Force = 0.1211060E-03[ 0.151E-04, 0.227E-03] d Energy = 0.1526153E-03-0.315E-04 d Force = 0.1434983E+01[ 0.143E+01, 0.144E+01] d Ewald = 0.2129925E+01-0.695E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1967483E-02 (-0.2038787E-01) number of electron 320.0000002 magnetization augmentation part 24.4965552 magnetization free energy = -0.505854166744E+03 energy without entropy= -0.505854166744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1572497E-03 (-0.3934613E-03) number of electron 320.0000002 magnetization augmentation part 24.5025609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0380 1.0380 free energy = -0.505854323993E+03 energy without entropy= -0.505854323993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3993301E-04 (-0.1097431E-04) number of electron 320.0000002 magnetization augmentation part 24.5038382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2780 1.1174 1.4385 free energy = -0.505854284060E+03 energy without entropy= -0.505854284060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.7156788E-05 (-0.2550814E-05) number of electron 320.0000002 magnetization augmentation part 24.5038382 magnetization free energy = -0.505854276903E+03 energy without entropy= -0.505854276903E+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 -38.9626 2 -38.9626 3 -39.3117 4 -39.3117 5 -95.7015 6 -95.7015 7 -95.7015 8 -95.7015 9 -75.3719 10 -75.3719 11 -75.3719 12 -75.3719 13 -75.2984 14 -75.2984 15 -75.2984 16 -75.2984 17 -75.3121 18 -75.3121 19 -75.3121 20 -75.3121 21 -75.3479 22 -75.3479 23 -75.3479 24 -75.3479 25 -75.2635 26 -75.2635 27 -75.2635 28 -75.2635 29 -75.1360 30 -75.1360 31 -75.1360 32 -75.1360 33 -75.3422 34 -75.3422 35 -75.3422 36 -75.3422 37 -75.7491 38 -75.7491 39 -75.7491 40 -75.7491 41 -75.3631 42 -75.3631 43 -75.3631 44 -75.3631 45 -75.4701 46 -75.4701 47 -75.4701 48 -75.4701 49 -38.8537 50 -38.8537 51 -38.8537 52 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2.00000 69 -7.2292 2.00000 70 -7.2179 2.00000 71 -7.1806 2.00000 72 -7.1768 2.00000 73 -7.0089 2.00000 74 -6.9439 2.00000 75 -6.7935 2.00000 76 -6.7032 2.00000 77 -6.5890 2.00000 78 -6.5586 2.00000 79 -6.4592 2.00000 80 -6.4571 2.00000 81 -5.9840 2.00000 82 -5.9782 2.00000 83 -5.9095 2.00000 84 -5.8961 2.00000 85 -5.4887 2.00000 86 -5.4733 2.00000 87 -5.3159 2.00000 88 -5.2910 2.00000 89 -5.0821 2.00000 90 -5.0776 2.00000 91 -4.9000 2.00000 92 -4.8121 2.00000 93 -4.7952 2.00000 94 -4.7903 2.00000 95 -4.7375 2.00000 96 -4.7140 2.00000 97 -4.6560 2.00000 98 -4.6435 2.00000 99 -4.6283 2.00000 100 -4.5098 2.00000 101 -4.4962 2.00000 102 -4.4673 2.00000 103 -4.3529 2.00000 104 -4.3350 2.00000 105 -3.8441 2.00000 106 -3.8068 2.00000 107 -3.7861 2.00000 108 -3.7755 2.00000 109 -3.7539 2.00000 110 -3.7220 2.00000 111 -3.7079 2.00000 112 -3.6941 2.00000 113 -3.6142 2.00000 114 -3.5896 2.00000 115 -3.5317 2.00000 116 -3.4809 2.00000 117 -3.4160 2.00000 118 -3.3982 2.00000 119 -3.3943 2.00000 120 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0.00000 171 7.1069 0.00000 172 7.1915 0.00000 173 7.1993 0.00000 174 7.2358 0.00000 175 7.3111 0.00000 176 7.3287 0.00000 177 7.4359 0.00000 178 7.4552 0.00000 179 7.5927 0.00000 180 7.8152 0.00000 181 7.8274 0.00000 182 7.9378 0.00000 183 8.0028 0.00000 184 8.0800 0.00000 185 8.1661 0.00000 186 8.1904 0.00000 187 8.2605 0.00000 188 8.3510 0.00000 189 8.5051 0.00000 190 8.5472 0.00000 191 8.5815 0.00000 192 8.6606 0.00000 193 8.6849 0.00000 194 8.7043 0.00000 195 8.9829 0.00000 196 8.9831 0.00000 197 9.0484 0.00000 198 9.1779 0.00000 199 9.2196 0.00000 200 9.2254 0.00000 201 9.2299 0.00000 202 9.3300 0.00000 203 9.4460 0.00000 204 9.4720 0.00000 205 9.5483 0.00000 206 9.5753 0.00000 207 9.6281 0.00000 208 9.7056 0.00000 209 9.7869 0.00000 210 9.7879 0.00000 211 9.8128 0.00000 212 9.8239 0.00000 213 10.1245 0.00000 214 10.2308 0.00000 215 10.2688 0.00000 216 10.2955 0.00000 217 10.3896 0.00000 218 10.4366 0.00000 219 10.4432 0.00000 220 10.5681 0.00000 221 10.6067 0.00000 222 10.6320 0.00000 223 10.6701 0.00000 224 10.7052 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0714 2.00000 2 -24.0704 2.00000 3 -24.0696 2.00000 4 -24.0681 2.00000 5 -20.6022 2.00000 6 -20.6005 2.00000 7 -20.4650 2.00000 8 -20.4545 2.00000 9 -20.3147 2.00000 10 -20.3097 2.00000 11 -20.2713 2.00000 12 -20.2255 2.00000 13 -20.2084 2.00000 14 -20.1536 2.00000 15 -20.1295 2.00000 16 -20.1093 2.00000 17 -20.0909 2.00000 18 -20.0611 2.00000 19 -20.0500 2.00000 20 -20.0317 2.00000 21 -20.0128 2.00000 22 -20.0117 2.00000 23 -19.9847 2.00000 24 -19.9274 2.00000 25 -19.9142 2.00000 26 -19.8978 2.00000 27 -19.8689 2.00000 28 -19.8675 2.00000 29 -19.7692 2.00000 30 -19.7600 2.00000 31 -19.7417 2.00000 32 -19.7290 2.00000 33 -19.7061 2.00000 34 -19.6868 2.00000 35 -19.6700 2.00000 36 -19.6596 2.00000 37 -19.5826 2.00000 38 -19.5407 2.00000 39 -19.5254 2.00000 40 -19.5000 2.00000 41 -10.1893 2.00000 42 -10.1350 2.00000 43 -10.0967 2.00000 44 -10.0295 2.00000 45 -8.6910 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--------------------------------------------------- free energy TOTEN = -511.6729232700 eV energy without entropy= -511.6729232700 energy(sigma->0) = -511.67292327 d Force = 0.4136167E-03[ 0.287E-03, 0.540E-03] d Energy = 0.4699061E-03-0.563E-04 d Force = 0.1299432E+01[ 0.130E+01, 0.130E+01] d Ewald = 0.2325068E+01-0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000470 1 .order -0.000442 -0.000567 -0.000316 (g-gl).g = 0.122E-02 g.g = 0.144E-02 gl.gl = 0.132E-02 g(Force) = 0.136E-02 g(Stress)= 0.803E-04 ortho = 0.345E-04 gamma = 0.92350 trial = 0.38606 opt step = 0.87013 (harmonic = 0.87013) maximal distance =0.00262624 next E = -511.673093 (d E = -0.00064) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2868462E-02 (-0.3199997E-01) number of electron 320.0000002 magnetization augmentation part 24.4950857 magnetization free energy = -0.505851415598E+03 energy without entropy= -0.505851415598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2417717E-03 (-0.6153220E-03) number of electron 320.0000002 magnetization augmentation part 24.5026284 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0469 1.0469 free energy = -0.505851657369E+03 energy without entropy= -0.505851657369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.6301575E-04 (-0.1745425E-04) number of electron 320.0000002 magnetization augmentation part 24.5042253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 1.1045 1.4548 free energy = -0.505851594354E+03 energy without entropy= -0.505851594354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1141507E-04 (-0.4157963E-05) number of electron 320.0000002 magnetization augmentation part 24.5033972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.1785 0.9949 0.9949 free energy = -0.505851582939E+03 energy without entropy= -0.505851582939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3264904E-06 (-0.7858973E-06) number of electron 320.0000002 magnetization augmentation part 24.5033972 magnetization free energy = -0.505851583265E+03 energy without entropy= -0.505851583265E+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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0.711E-14 0.000E+00 -.178E-14 0.000E+00 -.225E-11 -.385E-11 0.416E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 -1.89323 0.00000 12.00478 -0.000000 -0.000000 0.000000 3.99637 3.16166 5.97791 -0.000000 0.005338 0.000000 7.04612 0.44633 17.95820 0.000000 -0.005338 -0.000000 8.14081 3.22103 2.91198 -0.003606 0.018676 0.024902 9.73788 3.22103 8.99486 0.003606 0.018676 -0.024902 2.90167 0.38696 21.02412 0.003606 -0.018676 -0.024902 1.30460 0.38696 14.94124 -0.003606 -0.018676 0.024902 2.19392 0.68102 3.24134 -0.000100 -0.002468 -0.011607 5.79881 0.68102 8.71447 0.000100 -0.002468 0.011607 8.84856 2.92698 20.69477 0.000100 0.002468 0.011607 5.24368 2.92698 15.22163 -0.000100 0.002468 -0.011607 9.16843 3.17984 3.97930 -0.003116 -0.013371 -0.023237 8.71027 3.17984 7.92754 0.003116 -0.013371 0.023237 1.87406 0.42816 19.95680 0.003116 0.013371 0.023237 2.33222 0.42816 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11.82133 0.003364 -0.007819 0.009063 7.04583 0.69811 7.41682 -0.000647 0.003655 -0.002496 0.94690 0.69811 4.53899 0.000647 0.003655 0.002496 3.99665 2.90988 16.51928 0.000647 -0.003655 0.002496 10.09558 2.90988 19.39711 -0.000647 -0.003655 -0.002496 8.07179 1.85324 7.13268 -0.016655 -0.024084 -0.014410 9.80691 1.85324 4.77417 0.016655 -0.024084 0.014410 2.97069 1.75476 16.80343 0.016655 0.024084 0.014410 1.23558 1.75476 19.16194 -0.016655 0.024084 -0.014410 2.99862 0.96878 7.19823 0.000107 -0.003141 0.001033 4.99411 0.96878 4.75758 -0.000107 -0.003141 -0.001033 8.04386 2.63921 16.73788 -0.000107 0.003141 -0.001033 6.04838 2.63921 19.17852 0.000107 0.003141 0.001033 1.81600 1.53981 6.28761 -0.013141 -0.009687 -0.005019 6.17674 1.53981 5.66820 0.013141 -0.009687 0.005019 9.22649 2.06818 17.64850 0.013141 0.009687 0.005019 4.86575 2.06818 18.26790 -0.013141 0.009687 -0.005019 2.72469 2.37073 3.73406 -0.004230 -0.006838 -0.011869 5.26804 2.37073 8.22175 0.004230 -0.006838 0.011869 8.31779 1.23726 20.20205 0.004230 0.006838 0.011869 5.77444 1.23726 15.71435 -0.004230 0.006838 -0.011869 7.72699 0.37088 3.66006 0.001308 0.004676 -0.011123 0.26574 0.37088 8.29575 -0.001308 0.004676 0.011123 3.31549 3.23712 20.27605 -0.001308 -0.004676 0.011123 10.77674 3.23712 15.64035 0.001308 -0.004676 -0.011123 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6731432472 eV energy without entropy= -511.6731432472 energy(sigma->0) = -511.67314325 d Force = 0.1705645E-03[-0.188E-04, 0.360E-03] d Energy = 0.2199772E-03-0.494E-04 d Force = 0.1627392E+01[ 0.163E+01, 0.163E+01] d Ewald = 0.2914235E+01-0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2158393E-02 (-0.2191995E-01) number of electron 320.0000002 magnetization augmentation part 24.4968020 magnetization free energy = -0.505849424545E+03 energy without entropy= -0.505849424545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1543101E-03 (-0.4102974E-03) number of electron 320.0000002 magnetization augmentation part 24.5028653 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1212 1.1212 free energy = -0.505849578855E+03 energy without entropy= -0.505849578855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3816155E-04 (-0.1347251E-04) number of electron 320.0000002 magnetization augmentation part 24.5047518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.1540 1.4046 free energy = -0.505849540694E+03 energy without entropy= -0.505849540694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.6159353E-05 (-0.2295104E-05) number of electron 320.0000002 magnetization augmentation part 24.5047518 magnetization free energy = -0.505849534535E+03 energy without entropy= -0.505849534535E+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 -38.9646 2 -38.9646 3 -39.3029 4 -39.3029 5 -95.7006 6 -95.7006 7 -95.7006 8 -95.7006 9 -75.3730 10 -75.3730 11 -75.3730 12 -75.3730 13 -75.2965 14 -75.2965 15 -75.2965 16 -75.2965 17 -75.3123 18 -75.3123 19 -75.3123 20 -75.3123 21 -75.3458 22 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0.000000 0.000000 -0.000000 -1.89296 0.00000 12.00314 0.000000 0.000000 -0.000000 3.99562 3.16070 5.97706 -0.000000 0.014249 0.000000 7.04475 0.44735 17.95569 0.000000 -0.014249 -0.000000 8.13959 3.22133 2.91177 -0.002452 0.003753 0.011849 9.73583 3.22133 8.99333 0.002452 0.003753 -0.011849 2.90077 0.38672 21.02098 0.002452 -0.003753 -0.011849 1.30453 0.38672 14.93941 -0.002452 -0.003753 0.011849 2.19367 0.68125 3.24091 -0.001030 -0.002361 -0.009942 5.79756 0.68125 8.71321 0.001030 -0.002361 0.009942 8.84669 2.92680 20.69184 0.001030 0.002361 0.009942 5.24281 2.92680 15.21953 -0.001030 0.002361 -0.009942 9.16727 3.17962 3.97857 0.000896 -0.008479 -0.012121 8.70815 3.17962 7.92653 -0.000896 -0.008479 0.012121 1.87310 0.42842 19.95417 -0.000896 0.008479 0.012121 2.33221 0.42842 16.00622 0.000896 0.008479 -0.012121 8.77624 3.53749 1.58804 0.004984 0.001933 0.010455 9.09918 3.53749 10.31707 -0.004984 0.001933 -0.010455 2.26413 0.07056 22.34471 -0.004984 -0.001933 -0.010455 1.94118 0.07056 13.61568 0.004984 -0.001933 0.010455 7.45328 1.89898 2.79530 0.007564 0.007138 0.000422 10.42214 1.89898 9.10980 -0.007564 0.007138 -0.000422 3.58708 1.70907 21.13744 -0.007564 -0.007138 -0.000422 0.61822 1.70907 14.82295 0.007564 -0.007138 0.000422 10.60419 1.58808 1.04090 0.004234 0.002742 -0.003996 7.27124 1.58808 10.86421 -0.004234 0.002742 0.003996 0.43618 2.01997 22.89185 -0.004234 -0.002742 0.003996 3.76913 2.01997 13.06854 0.004234 -0.002742 -0.003996 4.99326 2.38777 1.64961 -0.008055 0.011022 0.000154 2.99797 2.38777 10.30451 0.008055 0.011022 -0.000154 6.04710 1.22028 22.28313 0.008055 -0.011022 -0.000154 8.04240 1.22028 13.62824 -0.008055 -0.011022 0.000154 7.91626 0.42095 0.44241 0.009172 -0.001005 -0.001631 0.07497 0.42095 11.51171 -0.009172 -0.001005 0.001631 3.12411 3.18710 23.49034 -0.009172 0.001005 0.001631 10.96539 3.18710 12.42104 0.009172 0.001005 -0.001631 7.64487 1.05279 6.71075 -0.001095 0.007976 0.017728 10.23055 1.05279 5.19435 0.001095 0.007976 -0.017728 3.39549 2.55526 17.22199 0.001095 -0.007976 -0.017728 0.80981 2.55526 18.73840 -0.001095 -0.007976 0.017728 2.67122 1.76929 6.71893 -0.005561 0.006027 -0.002941 5.32001 1.76929 5.23519 0.005561 0.006027 0.002941 8.36914 1.83876 17.21381 0.005561 -0.006027 0.002941 5.72036 1.83876 18.69756 -0.005561 -0.006027 -0.002941 12.72987 3.18722 4.21950 0.001339 -0.006170 0.021361 5.14555 3.18722 7.68560 -0.001339 -0.006170 -0.021361 -1.68951 0.42083 19.71325 -0.001339 0.006170 -0.021361 5.89482 0.42083 16.24714 0.001339 0.006170 0.021361 11.12945 1.35771 1.84311 0.012412 -0.001470 0.004889 6.74597 1.35771 10.06199 -0.012412 -0.001470 -0.004889 -0.08909 2.25034 22.08963 -0.012412 0.001470 -0.004889 4.29439 2.25034 13.87076 0.012412 0.001470 0.004889 9.99625 2.33407 1.26907 0.000674 0.004387 -0.002469 7.87917 2.33407 10.63603 -0.000674 0.004387 0.002469 1.04411 1.27398 22.66367 -0.000674 -0.004387 0.002469 3.16119 1.27398 13.29672 0.000674 -0.004387 -0.002469 4.51476 1.52555 1.56682 0.000566 -0.003238 0.003393 3.47647 1.52555 10.38730 -0.000566 -0.003238 -0.003393 6.52561 2.08250 22.36592 -0.000566 0.003238 -0.003393 7.56389 2.08250 13.54545 0.000566 0.003238 0.003393 5.81364 2.19792 2.16089 0.002007 -0.001492 -0.000502 2.17759 2.19792 9.79323 -0.002007 -0.001492 0.000502 5.22673 1.41013 21.77185 -0.002007 0.001492 0.000502 8.86277 1.41013 14.13952 0.002007 0.001492 -0.000502 7.65250 0.99840 1.19132 -0.004352 0.001910 -0.005388 0.33873 0.99840 10.76280 0.004352 0.001910 0.005388 3.38787 2.60964 22.74142 0.004352 -0.001910 0.005388 10.70163 2.60964 13.16995 -0.004352 -0.001910 -0.005388 3.36646 0.28168 23.84677 -0.003563 0.005673 0.002898 0.83885 0.28168 12.11362 0.003563 0.005673 -0.002898 7.67391 3.32637 0.08597 0.003563 -0.005673 -0.002898 10.20152 3.32637 11.81913 -0.003563 -0.005673 0.002898 7.04417 0.69797 7.41672 0.002925 0.005976 -0.005709 0.94706 0.69797 4.53740 -0.002925 0.005976 0.005709 3.99619 2.91008 16.51602 -0.002925 -0.005976 0.005709 10.09331 2.91008 19.39535 0.002925 -0.005976 -0.005709 8.07003 1.85304 7.13199 -0.011953 -0.015738 -0.009398 9.80539 1.85304 4.77311 0.011953 -0.015738 0.009398 2.97033 1.75500 16.80076 0.011953 0.015738 0.009398 1.23498 1.75500 19.15964 -0.011953 0.015738 -0.009398 2.99749 0.96879 7.19698 0.001270 -0.010084 0.003789 4.99374 0.96879 4.75714 -0.001270 -0.010084 -0.003789 8.04288 2.63926 16.73576 -0.001270 0.010084 -0.003789 6.04662 2.63926 19.17561 0.001270 0.010084 0.003789 1.81484 1.53955 6.28571 -0.001348 -0.007623 0.001175 6.17639 1.53955 5.66841 0.001348 -0.007623 -0.001175 9.22553 2.06849 17.64704 0.001348 0.007623 -0.001175 4.86397 2.06849 18.26434 -0.001348 0.007623 0.001175 2.72447 2.37075 3.73321 -0.003637 -0.001069 -0.008620 5.26676 2.37075 8.22091 0.003637 -0.001069 0.008620 8.31590 1.23730 20.19953 0.003637 0.001069 0.008620 5.77360 1.23730 15.71184 -0.003637 0.001069 -0.008620 7.72612 0.37094 3.65920 0.001396 0.004295 -0.010623 0.26511 0.37094 8.29492 -0.001396 0.004295 0.010623 3.31424 3.23711 20.27355 -0.001396 -0.004295 0.010623 10.77525 3.23711 15.63783 0.001396 -0.004295 -0.010623 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6735317469 eV energy without entropy= -511.6735317469 energy(sigma->0) = -511.67353175 d Force = 0.3422693E-03[ 0.234E-03, 0.450E-03] d Energy = 0.3884997E-03-0.462E-04 d Force = 0.6627849E+00[ 0.663E+00, 0.663E+00] d Ewald = 0.1787398E+01-0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000388 1 .order -0.000370 -0.000483 -0.000257 (g-gl).g = 0.166E-02 g.g = 0.148E-02 gl.gl = 0.144E-02 g(Force) = 0.142E-02 g(Stress)= 0.587E-04 ortho =-0.338E-05 gamma = 1.15191 trial = 0.32633 opt step = 0.69755 (harmonic = 0.69755) maximal distance =0.00273577 next E = -511.673659 (d E = -0.00052) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2739864E-02 (-0.2826696E-01) number of electron 320.0000002 magnetization augmentation part 24.4963798 magnetization free energy = -0.505846800830E+03 energy without entropy= -0.505846800830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1893792E-03 (-0.5236281E-03) number of electron 320.0000002 magnetization augmentation part 24.5033144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1299 1.1299 free energy = -0.505846990209E+03 energy without entropy= -0.505846990209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4805982E-04 (-0.1774082E-04) number of electron 320.0000002 magnetization augmentation part 24.5054672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 1.1425 1.4175 free energy = -0.505846942149E+03 energy without entropy= -0.505846942149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.7525607E-05 (-0.3058388E-05) number of electron 320.0000002 magnetization augmentation part 24.5054672 magnetization free energy = -0.505846934624E+03 energy without entropy= -0.505846934624E+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 -38.9639 2 -38.9639 3 -39.2995 4 -39.2995 5 -95.6994 6 -95.6994 7 -95.6994 8 -95.6994 9 -75.3755 10 -75.3755 11 -75.3755 12 -75.3755 13 -75.2963 14 -75.2963 15 -75.2963 16 -75.2963 17 -75.3096 18 -75.3096 19 -75.3096 20 -75.3096 21 -75.3426 22 -75.3426 23 -75.3426 24 -75.3426 25 -75.2570 26 -75.2570 27 -75.2570 28 -75.2570 29 -75.1315 30 -75.1315 31 -75.1315 32 -75.1315 33 -75.3357 34 -75.3357 35 -75.3357 36 -75.3357 37 -75.7339 38 -75.7339 39 -75.7339 40 -75.7339 41 -75.3547 42 -75.3547 43 -75.3547 44 -75.3547 45 -75.4625 46 -75.4625 47 -75.4625 48 -75.4625 49 -38.8528 50 -38.8528 51 -38.8528 52 -38.8528 53 -38.7690 54 -38.7690 55 -38.7690 56 -38.7690 57 -38.6106 58 -38.6106 59 -38.6106 60 -38.6106 61 -38.7619 62 -38.7619 63 -38.7619 64 -38.7619 65 -38.9921 66 -38.9921 67 -38.9921 68 -38.9921 69 -38.9314 70 -38.9314 71 -38.9314 72 -38.9314 73 -39.1130 74 -39.1129 75 -39.1130 76 -39.1129 77 -38.9191 78 -38.9192 79 -38.9191 80 -38.9192 81 -38.8030 82 -38.8030 83 -38.8030 84 -38.8030 85 -38.8684 86 -38.8684 87 -38.8684 88 -38.8684 89 -39.0382 90 -39.0383 91 -39.0382 92 -39.0383 93 -38.9394 94 -38.9394 95 -38.9394 96 -38.9394 E-fermi : -1.2373 XC(G=0): -8.3528 alpha+bet : -6.8096 Fermi energy: -1.2373225354 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0779 2.00000 2 -24.0767 2.00000 3 -24.0754 2.00000 4 -24.0743 2.00000 5 -20.6145 2.00000 6 -20.6075 2.00000 7 -20.4252 2.00000 8 -20.3962 2.00000 9 -20.3075 2.00000 10 -20.2882 2.00000 11 -20.1671 2.00000 12 -20.1622 2.00000 13 -20.1423 2.00000 14 -20.1279 2.00000 15 -20.1261 2.00000 16 -20.1021 2.00000 17 -20.0394 2.00000 18 -20.0362 2.00000 19 -20.0311 2.00000 20 -19.9928 2.00000 21 -19.9881 2.00000 22 -19.9632 2.00000 23 -19.9569 2.00000 24 -19.9267 2.00000 25 -19.9090 2.00000 26 -19.9079 2.00000 27 -19.8290 2.00000 28 -19.8196 2.00000 29 -19.7891 2.00000 30 -19.7810 2.00000 31 -19.7770 2.00000 32 -19.7636 2.00000 33 -19.7011 2.00000 34 -19.6966 2.00000 35 -19.6960 2.00000 36 -19.6890 2.00000 37 -19.6651 2.00000 38 -19.6392 2.00000 39 -19.6104 2.00000 40 -19.5931 2.00000 41 -9.9754 2.00000 42 -9.9428 2.00000 43 -9.9123 2.00000 44 -9.8777 2.00000 45 -8.7290 2.00000 46 -8.7191 2.00000 47 -8.5966 2.00000 48 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2.00000 101 -4.4900 2.00000 102 -4.4581 2.00000 103 -4.3470 2.00000 104 -4.3281 2.00000 105 -3.8414 2.00000 106 -3.8043 2.00000 107 -3.7829 2.00000 108 -3.7721 2.00000 109 -3.7518 2.00000 110 -3.7198 2.00000 111 -3.7040 2.00000 112 -3.6922 2.00000 113 -3.6106 2.00000 114 -3.5859 2.00000 115 -3.5276 2.00000 116 -3.4778 2.00000 117 -3.4150 2.00000 118 -3.3972 2.00000 119 -3.3929 2.00000 120 -3.3856 2.00000 121 -3.3681 2.00000 122 -3.3542 2.00000 123 -3.3482 2.00000 124 -3.3442 2.00000 125 -3.1169 2.00000 126 -3.1156 2.00000 127 -3.0856 2.00000 128 -3.0762 2.00000 129 -2.8364 2.00000 130 -2.8342 2.00000 131 -2.4496 2.00000 132 -2.4389 2.00000 133 -2.4119 2.00000 134 -2.3855 2.00000 135 -2.3659 2.00000 136 -2.3369 2.00000 137 -2.2646 2.00000 138 -2.2357 2.00000 139 -2.1860 2.00000 140 -2.1831 2.00000 141 -2.1598 2.00000 142 -2.0791 2.00000 143 -2.0628 2.00000 144 -2.0032 2.00000 145 -1.8233 2.00000 146 -1.7998 2.00000 147 -1.7894 2.00000 148 -1.7870 2.00000 149 -1.7343 2.00000 150 -1.7282 2.00000 151 -1.7204 2.00000 152 -1.7132 2.00000 153 -1.7039 2.00000 154 -1.7004 2.00000 155 -1.6995 2.00000 156 -1.6951 2.00000 157 -1.6545 2.00000 158 -1.6007 2.00000 159 -1.5465 2.00000 160 -1.5196 2.00000 161 3.8774 0.00000 162 4.3129 0.00000 163 4.3519 0.00000 164 5.1814 0.00000 165 5.7564 0.00000 166 6.3727 0.00000 167 6.8331 0.00000 168 6.8982 0.00000 169 6.9002 0.00000 170 7.0987 0.00000 171 7.1159 0.00000 172 7.2030 0.00000 173 7.2033 0.00000 174 7.2468 0.00000 175 7.3171 0.00000 176 7.3386 0.00000 177 7.4491 0.00000 178 7.4596 0.00000 179 7.6058 0.00000 180 7.8227 0.00000 181 7.8384 0.00000 182 7.9468 0.00000 183 8.0120 0.00000 184 8.0879 0.00000 185 8.1802 0.00000 186 8.1990 0.00000 187 8.2729 0.00000 188 8.3640 0.00000 189 8.5104 0.00000 190 8.5612 0.00000 191 8.5888 0.00000 192 8.6726 0.00000 193 8.6949 0.00000 194 8.7152 0.00000 195 8.9908 0.00000 196 8.9927 0.00000 197 9.0556 0.00000 198 9.1862 0.00000 199 9.2312 0.00000 200 9.2342 0.00000 201 9.2427 0.00000 202 9.3377 0.00000 203 9.4622 0.00000 204 9.4791 0.00000 205 9.5632 0.00000 206 9.5831 0.00000 207 9.6415 0.00000 208 9.7196 0.00000 209 9.7931 0.00000 210 9.7955 0.00000 211 9.8260 0.00000 212 9.8382 0.00000 213 10.1377 0.00000 214 10.2408 0.00000 215 10.2786 0.00000 216 10.3077 0.00000 217 10.4027 0.00000 218 10.4466 0.00000 219 10.4526 0.00000 220 10.5818 0.00000 221 10.6157 0.00000 222 10.6456 0.00000 223 10.6813 0.00000 224 10.7141 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0723 2.00000 2 -24.0713 2.00000 3 -24.0705 2.00000 4 -24.0690 2.00000 5 -20.5906 2.00000 6 -20.5887 2.00000 7 -20.4538 2.00000 8 -20.4421 2.00000 9 -20.3119 2.00000 10 -20.3062 2.00000 11 -20.2659 2.00000 12 -20.2208 2.00000 13 -20.2038 2.00000 14 -20.1477 2.00000 15 -20.1256 2.00000 16 -20.1051 2.00000 17 -20.0871 2.00000 18 -20.0583 2.00000 19 -20.0456 2.00000 20 -20.0284 2.00000 21 -20.0085 2.00000 22 -20.0064 2.00000 23 -19.9781 2.00000 24 -19.9223 2.00000 25 -19.9083 2.00000 26 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-0.001567 -0.003836 0.010122 10.77356 3.23709 15.63495 0.001567 -0.003836 -0.010122 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6737080094 eV energy without entropy= -511.6737080094 energy(sigma->0) = -511.67370801 d Force = 0.1339674E-03[ 0.148E-05, 0.266E-03] d Energy = 0.1762625E-03-0.423E-04 d Force = 0.7539359E+00[ 0.754E+00, 0.754E+00] d Ewald = 0.2033724E+01-0.128E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1210786E-02 (-0.1167078E-01) number of electron 320.0000003 magnetization augmentation part 24.4999134 magnetization free energy = -0.505845731364E+03 energy without entropy= -0.505845731364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1146973E-03 (-0.2291094E-03) number of electron 320.0000003 magnetization augmentation part 24.5034726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 1.1317 free energy = -0.505845846061E+03 energy without entropy= -0.505845846061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2301568E-04 (-0.7226295E-05) number of electron 320.0000003 magnetization augmentation part 24.5046071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3484 1.0795 1.6174 free energy = -0.505845823045E+03 energy without entropy= -0.505845823045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3996302E-05 (-0.1613940E-05) number of electron 320.0000003 magnetization augmentation part 24.5046071 magnetization free energy = -0.505845819049E+03 energy without entropy= -0.505845819049E+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 -38.9633 2 -38.9633 3 -39.2978 4 -39.2978 5 -95.6991 6 -95.6991 7 -95.6991 8 -95.6991 9 -75.3753 10 -75.3753 11 -75.3753 12 -75.3753 13 -75.2957 14 -75.2957 15 -75.2957 16 -75.2957 17 -75.3084 18 -75.3084 19 -75.3084 20 -75.3084 21 -75.3446 22 -75.3446 23 -75.3446 24 -75.3446 25 -75.2548 26 -75.2548 27 -75.2548 28 -75.2548 29 -75.1306 30 -75.1306 31 -75.1306 32 -75.1306 33 -75.3347 34 -75.3347 35 -75.3347 36 -75.3347 37 -75.7326 38 -75.7326 39 -75.7326 40 -75.7326 41 -75.3523 42 -75.3523 43 -75.3523 44 -75.3523 45 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0.003715 -0.006430 4.99321 0.96849 4.75623 0.006382 0.003715 0.006430 8.04152 2.63973 16.73177 0.006382 -0.003715 0.006430 6.04403 2.63973 19.17039 -0.006382 -0.003715 -0.006430 1.81317 1.53902 6.28245 -0.003400 -0.009328 -0.000226 6.17575 1.53902 5.66863 0.003400 -0.009328 0.000226 9.22407 2.06919 17.64417 0.003400 0.009328 0.000226 4.86148 2.06919 18.25799 -0.003400 0.009328 -0.000226 2.72412 2.37094 3.73162 -0.001991 0.005768 -0.001941 5.26480 2.37094 8.21947 0.001991 0.005768 0.001941 8.31312 1.23728 20.19501 0.001991 -0.005768 0.001941 5.77243 1.23728 15.70716 -0.001991 -0.005768 -0.001941 7.72479 0.37114 3.65757 0.003396 -0.013957 0.005655 0.26413 0.37114 8.29351 -0.003396 -0.013957 -0.005655 3.31245 3.23707 20.26905 -0.003396 0.013957 -0.005655 10.77310 3.23707 15.63311 0.003396 0.013957 0.005655 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6739043687 eV energy without entropy= -511.6739043687 energy(sigma->0) = -511.67390437 d Force = 0.1769356E-03[-0.161E-05, 0.355E-03] d Energy = 0.1963593E-03-0.194E-04 d Force = 0.4589574E+00[ 0.458E+00, 0.459E+00] d Ewald = 0.1148096E+01-0.689E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000196 1 .order -0.000177 -0.000363 0.000010 (g-gl).g = 0.757E-03 g.g = 0.906E-03 gl.gl = 0.148E-02 g(Force) = 0.885E-03 g(Stress)= 0.202E-04 ortho = 0.286E-05 gamma = 0.51014 trial = 0.40057 opt step = 0.39030 (harmonic = 0.39030) maximal distance =0.00079713 next E = -511.673885 (d E = -0.00018) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.3169077E-04 (-0.8791541E-05) number of electron 320.0000003 magnetization augmentation part 24.5042644 magnetization free energy = -0.505845854736E+03 energy without entropy= -0.505845854736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2924098E-06 (-0.2788365E-06) number of electron 320.0000003 magnetization augmentation part 24.5042644 magnetization free energy = -0.505845855028E+03 energy without entropy= -0.505845855028E+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 -38.9636 2 -38.9636 3 -39.2978 4 -39.2978 5 -95.6992 6 -95.6992 7 -95.6992 8 -95.6992 9 -75.3756 10 -75.3756 11 -75.3756 12 -75.3756 13 -75.2960 14 -75.2960 15 -75.2960 16 -75.2960 17 -75.3084 18 -75.3084 19 -75.3084 20 -75.3084 21 -75.3446 22 -75.3446 23 -75.3446 24 -75.3446 25 -75.2551 26 -75.2551 27 -75.2551 28 -75.2551 29 -75.1312 30 -75.1312 31 -75.1312 32 -75.1312 33 -75.3349 34 -75.3349 35 -75.3349 36 -75.3349 37 -75.7326 38 -75.7326 39 -75.7326 40 -75.7326 41 -75.3521 42 -75.3521 43 -75.3521 44 -75.3521 45 -75.4617 46 -75.4617 47 -75.4617 48 -75.4617 49 -38.8462 50 -38.8462 51 -38.8462 52 -38.8462 53 -38.7690 54 -38.7690 55 -38.7690 56 -38.7690 57 -38.6073 58 -38.6073 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-.467E+02 0.409E+02 -.505E+00 0.645E+01 -.454E+01 0.334E-05 -.379E-04 0.142E-03 0.528E+01 0.403E+02 0.363E+02 -.580E+01 -.467E+02 -.409E+02 0.505E+00 0.645E+01 0.454E+01 -.334E-05 -.379E-04 -.143E-03 ----------------------------------------------------------------------------------------------- 0.562E-10 -.155E-11 -.186E-09 -.320E-13 0.924E-13 -.213E-13 -.522E-14 0.000E+00 0.977E-14 -.320E-10 0.621E-11 0.106E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 -1.89230 0.00000 12.00003 0.000000 0.000000 0.000000 3.99447 3.15955 5.97555 -0.000000 0.024165 0.000000 7.04278 0.44867 17.95113 0.000000 -0.024165 -0.000000 8.13760 3.22165 2.91143 0.006031 0.000108 -0.005293 9.73256 3.22165 8.99076 -0.006031 0.000108 0.005293 2.89965 0.38656 21.01526 -0.006031 -0.000108 0.005293 1.30469 0.38656 14.93592 0.006031 -0.000108 -0.005293 2.19329 0.68161 3.23999 0.001568 -0.006677 -0.007397 5.79564 0.68161 8.71112 -0.001568 -0.006677 0.007397 8.84396 2.92660 20.68669 -0.001568 0.006677 0.007397 5.24161 2.92660 15.21556 0.001568 0.006677 -0.007397 9.16553 3.17926 3.97741 0.003211 -0.000667 0.003738 8.70463 3.17926 7.92478 -0.003211 -0.000667 -0.003738 1.87172 0.42895 19.94927 -0.003211 0.000667 -0.003738 2.33262 0.42895 16.00191 0.003211 0.000667 0.003738 8.77466 3.53753 1.58801 0.007678 0.011301 -0.001272 9.09551 3.53753 10.31417 -0.007678 0.011301 0.001272 2.26259 0.07068 22.33867 -0.007678 -0.011301 0.001272 1.94174 0.07068 13.61251 0.007678 -0.011301 -0.001272 7.45202 1.89936 2.79381 -0.007274 -0.001402 0.006950 10.41814 1.89936 9.10837 0.007274 -0.001402 -0.006950 3.58523 1.70886 21.13287 0.007274 0.001402 -0.006950 0.61911 1.70886 14.81831 -0.007274 0.001402 0.006950 10.60222 1.58890 1.04014 0.008949 -0.001255 0.003248 7.26795 1.58890 10.86204 -0.008949 -0.001255 -0.003248 0.43503 2.01931 22.88654 -0.008949 0.001255 -0.003248 3.76931 2.01931 13.06464 0.008949 0.001255 0.003248 4.98953 2.38894 1.65117 -0.001905 0.001626 0.004535 2.99941 2.38894 10.29993 0.001905 0.001626 -0.004535 6.04773 1.21928 22.27551 0.001905 -0.001626 -0.004535 8.03784 1.21928 13.62675 -0.001905 -0.001626 0.004535 7.91360 0.42292 0.44100 -0.000540 -0.000082 -0.006932 0.07534 0.42292 11.51011 0.000540 -0.000082 0.006932 3.12365 3.18530 23.48568 0.000540 0.000082 0.006932 10.96192 3.18530 12.41657 -0.000540 0.000082 -0.006932 7.64218 1.05243 6.71063 0.002533 -0.008349 -0.009524 10.22798 1.05243 5.19155 -0.002533 -0.008349 0.009524 3.39507 2.55579 17.21605 -0.002533 0.008349 0.009524 0.80927 2.55579 18.73513 0.002533 0.008349 -0.009524 2.66958 1.76882 6.71563 0.003855 -0.009564 0.011392 5.31935 1.76882 5.23548 -0.003855 -0.009564 -0.011392 8.36767 1.83939 17.21105 -0.003855 0.009564 -0.011392 5.71790 1.83939 18.69120 0.003855 0.009564 0.011392 12.72645 3.18730 4.21857 -0.004161 0.007371 -0.004463 5.14372 3.18730 7.68362 0.004161 0.007371 0.004463 -1.68920 0.42092 19.70812 0.004161 -0.007371 0.004463 5.89353 0.42092 16.24306 -0.004161 -0.007371 -0.004463 11.12789 1.35794 1.84232 0.003541 0.003642 -0.005695 6.74228 1.35794 10.05987 -0.003541 0.003642 0.005695 -0.09063 2.25027 22.08436 -0.003541 -0.003642 0.005695 4.29497 2.25027 13.86682 0.003541 -0.003642 -0.005695 9.99399 2.33466 1.26887 0.004092 0.000857 -0.001959 7.87618 2.33466 10.63332 -0.004092 0.000857 0.001959 1.04326 1.27356 22.65782 -0.004092 -0.000857 0.001959 3.16108 1.27356 13.29336 0.004092 -0.000857 -0.001959 4.51265 1.52559 1.56711 0.003300 0.006032 0.003116 3.47629 1.52559 10.38400 -0.003300 0.006032 -0.003116 6.52460 2.08263 22.35957 -0.003300 -0.006032 -0.003116 7.56097 2.08263 13.54268 0.003300 -0.006032 0.003116 5.81133 2.19871 2.16045 -0.006589 0.001508 -0.003361 2.17761 2.19871 9.79066 0.006589 0.001508 0.003361 5.22592 1.40950 21.76623 0.006589 -0.001508 0.003361 8.85965 1.40950 14.13603 -0.006589 -0.001508 -0.003361 7.64908 0.99943 1.19037 0.000282 0.002831 -0.004365 0.33986 0.99943 10.76074 -0.000282 0.002831 0.004365 3.38818 2.60878 22.73631 -0.000282 -0.002831 0.004365 10.69739 2.60878 13.16594 0.000282 -0.002831 -0.004365 3.36456 0.28315 23.83968 0.003955 0.004114 0.004858 0.83978 0.28315 12.11150 -0.003955 0.004114 -0.004858 7.67270 3.32507 0.08700 -0.003955 -0.004114 -0.004858 10.19747 3.32507 11.81519 0.003955 -0.004114 0.004858 7.04164 0.69789 7.41638 -0.004493 0.001488 0.004791 0.94729 0.69789 4.53472 0.004493 0.001488 -0.004791 3.99561 2.91033 16.51030 0.004493 -0.001488 -0.004791 10.08996 2.91033 19.39196 -0.004493 -0.001488 0.004791 8.06708 1.85262 7.13075 -0.003452 0.000179 0.000618 9.80308 1.85262 4.77143 0.003452 0.000179 -0.000618 2.97017 1.75559 16.79593 0.003452 -0.000179 -0.000618 1.23417 1.75559 19.15525 -0.003452 -0.000179 0.000618 2.99572 0.96849 7.19487 -0.006313 0.003210 -0.006262 4.99321 0.96849 4.75624 0.006313 0.003210 0.006262 8.04153 2.63972 16.73181 0.006313 -0.003210 0.006262 6.04404 2.63972 19.17044 -0.006313 -0.003210 -0.006262 1.81317 1.53903 6.28248 -0.003092 -0.009227 -0.000148 6.17576 1.53903 5.66863 0.003092 -0.009227 0.000148 9.22408 2.06918 17.64420 0.003092 0.009227 0.000148 4.86149 2.06918 18.25805 -0.003092 0.009227 -0.000148 2.72412 2.37093 3.73163 -0.001950 0.005875 -0.001960 5.26481 2.37093 8.21948 0.001950 0.005875 0.001960 8.31313 1.23728 20.19505 0.001950 -0.005875 0.001960 5.77244 1.23728 15.70720 -0.001950 -0.005875 -0.001960 7.72480 0.37114 3.65759 0.003434 -0.013741 0.005351 0.26414 0.37114 8.29352 -0.003434 -0.013741 -0.005351 3.31246 3.23707 20.26910 -0.003434 0.013741 -0.005351 10.77311 3.23707 15.63316 0.003434 0.013741 0.005351 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6739066987 eV energy without entropy= -511.6739066987 energy(sigma->0) = -511.67390670 d Force =-0.3130045E-06[-0.667E-06, 0.414E-07] d Energy = 0.2329961E-05-0.264E-05 d Force =-0.1175879E-01[-0.118E-01,-0.118E-01] d Ewald =-0.2942951E-01 0.177E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2328313E-03 (-0.3841267E-02) number of electron 320.0000003 magnetization augmentation part 24.5027656 magnetization free energy = -0.505845621905E+03 energy without entropy= -0.505845621905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.5768701E-04 (-0.7183402E-04) number of electron 320.0000003 magnetization augmentation part 24.5039351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 0.9962 free energy = -0.505845679592E+03 energy without entropy= -0.505845679592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.5214377E-05 (-0.8847740E-06) number of electron 320.0000003 magnetization augmentation part 24.5039351 magnetization free energy = -0.505845674377E+03 energy without entropy= -0.505845674377E+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 -38.9638 2 -38.9638 3 -39.2976 4 -39.2976 5 -95.6983 6 -95.6983 7 -95.6983 8 -95.6983 9 -75.3746 10 -75.3746 11 -75.3746 12 -75.3746 13 -75.2949 14 -75.2949 15 -75.2949 16 -75.2949 17 -75.3083 18 -75.3083 19 -75.3083 20 -75.3083 21 -75.3443 22 -75.3443 23 -75.3443 24 -75.3443 25 -75.2546 26 -75.2546 27 -75.2546 28 -75.2546 29 -75.1313 30 -75.1313 31 -75.1313 32 -75.1313 33 -75.3354 34 -75.3354 35 -75.3354 36 -75.3354 37 -75.7330 38 -75.7330 39 -75.7330 40 -75.7330 41 -75.3504 42 -75.3504 43 -75.3504 44 -75.3504 45 -75.4621 46 -75.4621 47 -75.4621 48 -75.4621 49 -38.8456 50 -38.8456 51 -38.8456 52 -38.8456 53 -38.7684 54 -38.7684 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-1.68901 0.42087 19.70694 0.004449 -0.001899 0.004072 5.89352 0.42087 16.24220 -0.004449 -0.001899 -0.004072 11.12818 1.35807 1.84215 0.002725 0.003959 -0.005618 6.74175 1.35807 10.05947 -0.002725 0.003959 0.005618 -0.09096 2.25024 22.08323 -0.002725 -0.003959 0.005618 4.29547 2.25024 13.86591 0.002725 -0.003959 -0.005618 9.99408 2.33480 1.26880 0.004769 0.000716 -0.001334 7.87585 2.33480 10.63282 -0.004769 0.000716 0.001334 1.04314 1.27351 22.65658 -0.004769 -0.000716 0.001334 3.16137 1.27351 13.29256 0.004769 -0.000716 -0.001334 4.51250 1.52572 1.56725 0.002491 0.006607 0.002609 3.47637 1.52572 10.38322 -0.002491 0.006607 -0.002609 6.52471 2.08258 22.35813 -0.002491 -0.006607 -0.002609 7.56085 2.08258 13.54216 0.002491 -0.006607 0.002609 5.81098 2.19893 2.16030 -0.003067 0.001866 -0.000691 2.17789 2.19893 9.79017 0.003067 0.001866 0.000691 5.22623 1.40938 21.76508 0.003067 -0.001866 0.000691 8.85933 1.40938 14.13521 -0.003067 -0.001866 -0.000691 7.64872 0.99971 1.19011 0.003008 0.000974 -0.005361 0.34015 0.99971 10.76037 -0.003008 0.000974 0.005361 3.38850 2.60860 22.73527 -0.003008 -0.000974 0.005361 10.69706 2.60860 13.16501 0.003008 -0.000974 -0.005361 3.36446 0.28353 23.83822 0.005736 0.002487 0.004206 0.84005 0.28353 12.11092 -0.005736 0.002487 -0.004206 7.67276 3.32478 0.08716 -0.005736 -0.002487 -0.004206 10.19717 3.32478 11.81446 0.005736 -0.002487 0.004206 7.04143 0.69797 7.41632 -0.006044 -0.000713 0.005699 0.94744 0.69797 4.53416 0.006044 -0.000713 -0.005699 3.99578 2.91034 16.50906 0.006044 0.000713 -0.005699 10.08978 2.91034 19.39122 -0.006044 0.000713 0.005699 8.06676 1.85254 7.13048 -0.002938 0.000063 -0.000328 9.80316 1.85254 4.77114 0.002938 0.000063 0.000328 2.97045 1.75577 16.79490 0.002938 -0.000063 0.000328 1.23405 1.75577 19.15424 -0.002938 -0.000063 -0.000328 2.99544 0.96840 7.19435 -0.004878 0.000720 -0.004707 4.99343 0.96840 4.75613 0.004878 0.000720 0.004707 8.04177 2.63991 16.73103 0.004878 -0.000720 0.004707 6.04379 2.63991 19.16925 -0.004878 -0.000720 -0.004707 1.81299 1.53875 6.28187 -0.002459 -0.008728 0.000228 6.17589 1.53875 5.66860 0.002459 -0.008728 -0.000228 9.22423 2.06956 17.64351 0.002459 0.008728 -0.000228 4.86133 2.06956 18.25678 -0.002459 0.008728 0.000228 2.72412 2.37116 3.73125 -0.001324 0.005345 -0.000108 5.26475 2.37116 8.21923 0.001324 0.005345 0.000108 8.31309 1.23715 20.19413 0.001324 -0.005345 0.000108 5.77247 1.23715 15.70615 -0.001324 -0.005345 -0.000108 7.72494 0.37094 3.65733 0.002923 -0.007898 0.002700 0.26394 0.37094 8.29315 -0.002923 -0.007898 -0.002700 3.31228 3.23736 20.26805 -0.002923 0.007898 -0.002700 10.77328 3.23736 15.63223 0.002923 0.007898 0.002700 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6740715648 eV energy without entropy= -511.6740715648 energy(sigma->0) = -511.67407156 d Force = 0.1628541E-03[ 0.141E-03, 0.185E-03] d Energy = 0.1648661E-03-0.201E-05 d Force = 0.2849294E+00[ 0.285E+00, 0.285E+00] d Ewald = 0.5003865E+00-0.215E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000165 1 .order -0.000164 -0.000184 -0.000144 (g-gl).g = 0.474E-03 g.g = 0.445E-03 gl.gl = 0.906E-03 g(Force) = 0.430E-03 g(Stress)= 0.152E-04 ortho = 0.329E-04 gamma = 0.52295 trial = 0.39852 opt step = 1.59408 (harmonic = 1.81554) maximal distance =0.00192142 next E = -511.674326 (d E = -0.00042) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 4.9 % volume of typ 2: 2.1 % volume of typ 3: 7.6 % volume of typ 4: 0.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.271 0.421 0.277 0.969 2 0.271 0.421 0.277 0.969 3 0.267 0.410 0.266 0.942 4 0.267 0.410 0.266 0.942 5 1.052 1.901 0.806 3.758 6 1.052 1.901 0.806 3.758 7 1.052 1.901 0.806 3.758 8 1.052 1.901 0.806 3.758 9 1.265 2.902 0.015 4.182 10 1.265 2.902 0.015 4.182 11 1.265 2.902 0.015 4.182 12 1.265 2.902 0.015 4.182 13 1.266 2.905 0.016 4.188 14 1.266 2.905 0.016 4.188 15 1.266 2.905 0.016 4.188 16 1.266 2.905 0.016 4.188 17 1.268 2.897 0.015 4.180 18 1.268 2.897 0.015 4.180 19 1.268 2.897 0.015 4.180 20 1.268 2.897 0.015 4.180 21 1.266 2.901 0.015 4.183 22 1.266 2.901 0.015 4.183 23 1.266 2.901 0.015 4.183 24 1.266 2.901 0.015 4.183 25 1.234 2.988 0.012 4.234 26 1.234 2.988 0.012 4.234 27 1.234 2.988 0.012 4.234 28 1.234 2.988 0.012 4.234 29 1.235 2.985 0.012 4.233 30 1.235 2.985 0.012 4.233 31 1.235 2.985 0.012 4.233 32 1.235 2.985 0.012 4.233 33 1.231 2.993 0.012 4.236 34 1.231 2.993 0.012 4.236 35 1.231 2.993 0.012 4.236 36 1.231 2.993 0.012 4.236 37 1.236 2.978 0.012 4.226 38 1.236 2.978 0.012 4.226 39 1.236 2.978 0.012 4.226 40 1.236 2.978 0.012 4.226 41 1.231 2.991 0.012 4.233 42 1.231 2.991 0.012 4.233 43 1.231 2.991 0.012 4.233 44 1.231 2.991 0.012 4.233 45 1.231 2.992 0.012 4.235 46 1.231 2.992 0.012 4.235 47 1.231 2.992 0.012 4.235 48 1.231 2.992 0.012 4.235 49 0.149 0.006 0.000 0.155 50 0.149 0.006 0.000 0.155 51 0.149 0.006 0.000 0.155 52 0.149 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 0.147 0.006 0.000 0.154 58 0.147 0.006 0.000 0.154 59 0.147 0.006 0.000 0.154 60 0.147 0.006 0.000 0.154 61 0.150 0.006 0.000 0.156 62 0.150 0.006 0.000 0.156 63 0.150 0.006 0.000 0.156 64 0.150 0.006 0.000 0.156 65 0.150 0.006 0.000 0.156 66 0.150 0.006 0.000 0.156 67 0.150 0.006 0.000 0.156 68 0.150 0.006 0.000 0.156 69 0.149 0.006 0.000 0.156 70 0.149 0.006 0.000 0.156 71 0.149 0.006 0.000 0.156 72 0.149 0.006 0.000 0.156 73 0.147 0.006 0.000 0.153 74 0.147 0.006 0.000 0.153 75 0.147 0.006 0.000 0.153 76 0.147 0.006 0.000 0.153 77 0.144 0.006 0.000 0.150 78 0.144 0.006 0.000 0.150 79 0.144 0.006 0.000 0.150 80 0.144 0.006 0.000 0.150 81 0.147 0.006 0.000 0.154 82 0.147 0.006 0.000 0.154 83 0.147 0.006 0.000 0.154 84 0.147 0.006 0.000 0.154 85 0.148 0.006 0.000 0.154 86 0.148 0.006 0.000 0.154 87 0.148 0.006 0.000 0.154 88 0.148 0.006 0.000 0.154 89 0.149 0.006 0.000 0.155 90 0.149 0.006 0.000 0.155 91 0.149 0.006 0.000 0.155 92 0.149 0.006 0.000 0.155 93 0.147 0.006 0.000 0.154 94 0.147 0.006 0.000 0.154 95 0.147 0.006 0.000 0.154 96 0.147 0.006 0.000 0.154 -------------------------------------------------- tot 62.23 127.69 4.86 194.78 total amount of memory used by VASP MPI-rank0 352914. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 195996. kBytes fftplans : 16055. kBytes grid : 75012. kBytes one-center: 778. kBytes wavefun : 35073. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 28314.242 User time (sec): 28269.856 System time (sec): 44.386 Elapsed time (sec): 28384.863 Maximum memory used (kb): 445864. Average memory used (kb): N/A Minor page faults: 1625086 Major page faults: 0 Voluntary context switches: 4338