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 2023.03.14 15:13:12 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = M6_341_700_D2_0.04_e4 PREC = Normal ENCUT = 700 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.040000000000000001 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= 0.0007 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M6_341_700_D2_0.04_e4 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 2.07 27 2.07 29 2.07 31 2.07 33 2.07 35 2.07 2 0.000 0.000 0.500- 26 2.07 28 2.07 30 2.07 32 2.07 34 2.07 36 2.07 3 0.060 0.880 0.250- 45 2.06 46 2.06 42 2.06 41 2.06 38 2.12 37 2.12 4 0.940 0.120 0.750- 47 2.06 48 2.06 44 2.06 43 2.06 40 2.12 39 2.12 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 0.190 0.136- 5 1.50 10 0.631 0.190 0.364- 6 1.50 11 0.821 0.810 0.864- 7 1.50 12 0.369 0.810 0.636- 8 1.50 13 0.549 0.881 0.168- 5 1.48 14 0.570 0.881 0.332- 6 1.48 15 0.451 0.119 0.832- 7 1.48 16 0.430 0.119 0.668- 8 1.48 17 0.422 0.982 0.068- 5 1.50 18 0.597 0.982 0.432- 6 1.50 19 0.578 0.018 0.932- 7 1.50 20 0.403 0.018 0.568- 8 1.50 21 0.536 0.525 0.118- 5 1.49 22 0.939 0.525 0.382- 6 1.49 23 0.464 0.475 0.882- 7 1.49 24 0.061 0.475 0.618- 8 1.49 25 0.870 0.442 0.046- 49 0.99 53 0.99 1 2.07 26 0.688 0.442 0.454- 50 0.99 54 0.99 2 2.07 27 0.130 0.558 0.954- 51 0.99 55 0.99 1 2.07 28 0.312 0.558 0.546- 52 0.99 56 0.99 2 2.07 29 0.208 0.655 0.069- 61 0.99 57 0.99 1 2.07 30 0.136 0.655 0.431- 62 0.99 58 0.99 2 2.07 31 0.792 0.345 0.931- 63 0.99 59 0.99 1 2.07 32 0.864 0.345 0.569- 64 0.99 60 0.99 2 2.07 33 0.756 0.109 0.021- 69 0.98 65 0.98 1 2.07 34 0.135 0.109 0.479- 70 0.98 66 0.98 2 2.07 35 0.244 0.891 0.979- 71 0.98 67 0.98 1 2.07 36 0.865 0.891 0.521- 72 0.98 68 0.98 2 2.07 37 0.732 0.298 0.281- 73 0.99 77 1.00 3 2.12 38 0.970 0.298 0.219- 74 0.99 78 1.00 3 2.12 39 0.268 0.702 0.719- 75 0.99 79 1.00 4 2.12 40 0.030 0.702 0.781- 76 0.99 80 1.00 4 2.12 41 0.137 0.490 0.282- 85 0.98 81 0.99 3 2.06 42 0.373 0.490 0.218- 86 0.98 82 0.99 3 2.06 43 0.863 0.510 0.718- 87 0.98 83 0.99 4 2.06 44 0.627 0.510 0.782- 88 0.98 84 0.99 4 2.06 45 0.912 0.883 0.179- 89 0.98 93 0.99 3 2.06 46 0.204 0.883 0.321- 90 0.98 94 0.99 3 2.06 47 0.088 0.117 0.821- 91 0.98 95 0.99 4 2.06 48 0.796 0.117 0.679- 92 0.98 96 0.99 4 2.06 49 0.968 0.376 0.080- 25 0.99 50 0.656 0.376 0.420- 26 0.99 51 0.032 0.624 0.920- 27 0.99 52 0.344 0.624 0.580- 28 0.99 53 0.708 0.649 0.056- 25 0.99 54 0.643 0.649 0.444- 26 0.99 55 0.292 0.351 0.944- 27 0.99 56 0.357 0.351 0.556- 28 0.99 57 0.277 0.417 0.067- 29 0.99 58 0.306 0.417 0.433- 30 0.99 59 0.723 0.583 0.933- 31 0.99 60 0.694 0.583 0.567- 32 0.99 61 0.325 0.604 0.091- 29 0.99 62 0.071 0.604 0.409- 30 0.99 63 0.675 0.396 0.909- 31 0.99 64 0.929 0.396 0.591- 32 0.99 65 0.659 0.273 0.052- 33 0.98 66 0.068 0.273 0.448- 34 0.98 67 0.341 0.727 0.948- 35 0.98 68 0.932 0.727 0.552- 36 0.98 69 0.691 0.066 0.996- 33 0.98 70 0.243 0.066 0.504- 34 0.98 71 0.309 0.934 0.004- 35 0.98 72 0.757 0.934 0.496- 36 0.98 73 0.729 0.202 0.309- 37 0.99 74 0.070 0.202 0.191- 38 0.99 75 0.271 0.798 0.691- 39 0.99 76 0.930 0.798 0.809- 40 0.99 77 0.671 0.520 0.299- 37 1.00 78 0.810 0.520 0.201- 38 1.00 79 0.329 0.480 0.701- 39 1.00 80 0.190 0.480 0.799- 40 1.00 81 0.291 0.265 0.302- 41 0.99 82 0.444 0.265 0.198- 42 0.99 83 0.709 0.735 0.698- 43 0.99 84 0.556 0.735 0.802- 44 0.99 85 0.074 0.428 0.266- 41 0.98 86 0.498 0.428 0.234- 42 0.98 87 0.926 0.572 0.734- 43 0.98 88 0.502 0.572 0.766- 44 0.98 89 0.006 0.654 0.157- 45 0.98 90 0.340 0.654 0.343- 46 0.98 91 0.994 0.346 0.843- 47 0.98 92 0.660 0.346 0.657- 48 0.98 93 0.788 0.102 0.154- 45 0.99 94 0.111 0.102 0.346- 46 0.99 95 0.212 0.898 0.846- 47 0.99 96 0.889 0.898 0.654- 48 0.99 LATTYP: Found a base centered monoclinic cell. ALAT = 9.9624667019 B/A-ratio = 0.7203458495 C/A-ratio = 2.4300223563 COS(beta) = -0.1603790172 Lattice vectors: A1 = ( 4.9811964000, -3.5882107700, -0.0191851900) A2 = ( 4.9811964100, 3.5882107700, -0.0191851900) A3 = ( -3.7905556000, 0.0000000000, 23.9104199700) 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 : 854.2078 direct lattice vectors reciprocal lattice vectors 9.962392810 0.000000000 -0.038370380 0.100438818 -0.139345215 0.015922720 4.981196410 3.588210770 -0.019185190 0.000000000 0.278690429 0.000000000 -3.790555600 0.000000000 23.910419970 0.000161180 -0.000000000 0.041848322 length of vectors 9.962466702 6.139050601 24.209016810 0.172506748 0.278690429 0.041848633 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 1.000000000 0.000000000 0.500000000 0.059910180 0.880179650 0.250000000 0.940089820 0.119820350 0.750000000 0.422944490 0.893247680 0.123195490 0.683807830 0.893247680 0.376804510 0.577055510 0.106752320 0.876804510 0.316192170 0.106752320 0.623195490 0.178766420 0.190323110 0.136060520 0.630910480 0.190323110 0.363939480 0.821233580 0.809676890 0.863939480 0.369089520 0.809676890 0.636060520 0.549444240 0.880605050 0.167937270 0.569950710 0.880605050 0.332062730 0.450555760 0.119394950 0.832062730 0.430049290 0.119394950 0.667937270 0.421533370 0.981845700 0.068083680 0.596620930 0.981845700 0.431916320 0.578466630 0.018154300 0.931916320 0.403379070 0.018154300 0.568083680 0.536365350 0.524918130 0.118092820 0.938716520 0.524918130 0.381907180 0.463634650 0.475081870 0.881907180 0.061283480 0.475081870 0.618092820 0.869602110 0.442428360 0.046431900 0.687969530 0.442428360 0.453568100 0.130397890 0.557571640 0.953568100 0.312030470 0.557571640 0.546431900 0.208415790 0.655490200 0.069337140 0.136094010 0.655490200 0.430662860 0.791584210 0.344509800 0.930662860 0.863905990 0.344509800 0.569337140 0.756004140 0.108850010 0.021215630 0.135145850 0.108850010 0.478784370 0.243995860 0.891149990 0.978784370 0.864854150 0.891149990 0.521215630 0.732014230 0.298089420 0.280522820 0.969896350 0.298089420 0.219477180 0.267985770 0.701910580 0.719477180 0.030103650 0.701910580 0.780522820 0.136608290 0.490450770 0.282451050 0.372940940 0.490450770 0.217548950 0.863391710 0.509549230 0.717548950 0.627059060 0.509549230 0.782451050 0.912390640 0.883402540 0.179351710 0.204206830 0.883402540 0.320648290 0.087609360 0.116597460 0.820648290 0.795793170 0.116597460 0.679351710 0.968157500 0.376325220 0.080060610 0.655517280 0.376325220 0.419939390 0.031842500 0.623674780 0.919939390 0.344482720 0.623674780 0.580060610 0.708443430 0.648639930 0.055980980 0.642916640 0.648639930 0.444019020 0.291556570 0.351360070 0.944019020 0.357083360 0.351360070 0.555980980 0.277436440 0.416764460 0.066692210 0.305799110 0.416764460 0.433307790 0.722563560 0.583235540 0.933307790 0.694200890 0.583235540 0.566692210 0.324947670 0.603858010 0.090913170 0.071194320 0.603858010 0.409086830 0.675052330 0.396141990 0.909086830 0.928805680 0.396141990 0.590913170 0.658598720 0.273092710 0.052089250 0.068308570 0.273092710 0.447910750 0.341401280 0.726907290 0.947910750 0.931691430 0.726907290 0.552089250 0.690971640 0.066029180 0.996305420 0.242999180 0.066029180 0.503694580 0.309028360 0.933970820 0.003694580 0.757000820 0.933970820 0.496305420 0.728513140 0.201519110 0.309175030 0.069967740 0.201519110 0.190824970 0.271486860 0.798480890 0.690824970 0.930032260 0.798480890 0.809175030 0.670757840 0.519733980 0.298592360 0.809508180 0.519733980 0.201407640 0.329242160 0.480266020 0.701407640 0.190491820 0.480266020 0.798592360 0.291092050 0.265040890 0.301572510 0.443867060 0.265040890 0.198427490 0.708907950 0.734959110 0.698427490 0.556132940 0.734959110 0.801572510 0.074053910 0.427897950 0.265586110 0.498048140 0.427897950 0.234413890 0.925946090 0.572102050 0.734413890 0.501951860 0.572102050 0.765586110 0.006416760 0.654013330 0.157284430 0.339569900 0.654013330 0.342715570 0.993583240 0.345986670 0.842715570 0.660430100 0.345986670 0.657284430 0.787565490 0.101670150 0.154381300 0.110764360 0.101670150 0.345618700 0.212434510 0.898329850 0.845618700 0.889235640 0.898329850 0.654381300 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) 0.033479606 -0.046448405 0.005307573 0.333333333 0.000000000 0.000000000 0.000000000 0.069672607 0.000000000 0.000000000 0.250000000 0.000000000 0.000161180 -0.000000000 0.041848322 0.000000000 0.000000000 1.000000000 Length of vectors 0.057502249 0.069672607 0.041848633 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 0.033480 -0.046448 0.005308 2.000000 0.000000 0.069673 0.000000 2.000000 0.033480 0.023224 0.005308 2.000000 -0.033480 0.116121 -0.005308 2.000000 0.000000 0.139345 0.000000 1.000000 0.033480 0.092897 0.005308 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 = 409600 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 20567 dimension x,y,z NGX = 64 NGY = 40 NGZ = 160 dimension x,y,z NGXF= 128 NGYF= 80 NGZF= 320 support grid NGXF= 128 NGYF= 80 NGZF= 320 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 10.68, 10.83, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.36, 21.66, 21.97 a.u. SYSTEM = M6_341_700_D2_0.04_e4 POSCAR = M6_341_700_D2_0.04_e4 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 700.0 eV 51.45 Ry 7.17 a.u. 21.49 13.24 52.23*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 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 = -.4E-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= -0.227E-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-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 8.90 60.05 Fermi-wavevector in a.u.,A,eV,Ry = 1.180149 2.230159 18.949548 1.392752 Thomas-Fermi vector in A = 2.316447 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 64 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 854.21 direct lattice vectors reciprocal lattice vectors 9.962392810 0.000000000 -0.038370380 0.100438818 -0.139345215 0.015922720 4.981196410 3.588210770 -0.019185190 0.000000000 0.278690429 0.000000000 -3.790555600 0.000000000 23.910419970 0.000161180 -0.000000000 0.041848322 length of vectors 9.962466702 6.139050601 24.209016810 0.172506748 0.278690429 0.041848633 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.03347961 -0.04644840 0.00530757 0.167 0.00000000 0.06967261 0.00000000 0.167 0.03347961 0.02322420 0.00530757 0.167 -0.03347961 0.11612101 -0.00530757 0.167 0.00000000 0.13934521 0.00000000 0.083 0.03347961 0.09289681 0.00530757 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 0.05991018 0.88017965 0.25000000 0.94008982 0.11982035 0.75000000 0.42294449 0.89324768 0.12319549 0.68380783 0.89324768 0.37680451 0.57705551 0.10675232 0.87680451 0.31619217 0.10675232 0.62319549 0.17876642 0.19032311 0.13606052 0.63091048 0.19032311 0.36393948 0.82123358 0.80967689 0.86393948 0.36908952 0.80967689 0.63606052 0.54944424 0.88060505 0.16793727 0.56995071 0.88060505 0.33206273 0.45055576 0.11939495 0.83206273 0.43004929 0.11939495 0.66793727 0.42153337 0.98184570 0.06808368 0.59662093 0.98184570 0.43191632 0.57846663 0.01815430 0.93191632 0.40337907 0.01815430 0.56808368 0.53636535 0.52491813 0.11809282 0.93871652 0.52491813 0.38190718 0.46363465 0.47508187 0.88190718 0.06128348 0.47508187 0.61809282 0.86960211 0.44242836 0.04643190 0.68796953 0.44242836 0.45356810 0.13039789 0.55757164 0.95356810 0.31203047 0.55757164 0.54643190 0.20841579 0.65549020 0.06933714 0.13609401 0.65549020 0.43066286 0.79158421 0.34450980 0.93066286 0.86390599 0.34450980 0.56933714 0.75600414 0.10885001 0.02121563 0.13514585 0.10885001 0.47878437 0.24399586 0.89114999 0.97878437 0.86485415 0.89114999 0.52121563 0.73201423 0.29808942 0.28052282 0.96989635 0.29808942 0.21947718 0.26798577 0.70191058 0.71947718 0.03010365 0.70191058 0.78052282 0.13660829 0.49045077 0.28245105 0.37294094 0.49045077 0.21754895 0.86339171 0.50954923 0.71754895 0.62705906 0.50954923 0.78245105 0.91239064 0.88340254 0.17935171 0.20420683 0.88340254 0.32064829 0.08760936 0.11659746 0.82064829 0.79579317 0.11659746 0.67935171 0.96815750 0.37632522 0.08006061 0.65551728 0.37632522 0.41993939 0.03184250 0.62367478 0.91993939 0.34448272 0.62367478 0.58006061 0.70844343 0.64863993 0.05598098 0.64291664 0.64863993 0.44401902 0.29155657 0.35136007 0.94401902 0.35708336 0.35136007 0.55598098 0.27743644 0.41676446 0.06669221 0.30579911 0.41676446 0.43330779 0.72256356 0.58323554 0.93330779 0.69420089 0.58323554 0.56669221 0.32494767 0.60385801 0.09091317 0.07119432 0.60385801 0.40908683 0.67505233 0.39614199 0.90908683 0.92880568 0.39614199 0.59091317 0.65859872 0.27309271 0.05208925 0.06830857 0.27309271 0.44791075 0.34140128 0.72690729 0.94791075 0.93169143 0.72690729 0.55208925 0.69097164 0.06602918 0.99630542 0.24299918 0.06602918 0.50369458 0.30902836 0.93397082 0.00369458 0.75700082 0.93397082 0.49630542 0.72851314 0.20151911 0.30917503 0.06996774 0.20151911 0.19082497 0.27148686 0.79848089 0.69082497 0.93003226 0.79848089 0.80917503 0.67075784 0.51973398 0.29859236 0.80950818 0.51973398 0.20140764 0.32924216 0.48026602 0.70140764 0.19049182 0.48026602 0.79859236 0.29109205 0.26504089 0.30157251 0.44386706 0.26504089 0.19842749 0.70890795 0.73495911 0.69842749 0.55613294 0.73495911 0.80157251 0.07405391 0.42789795 0.26558611 0.49804814 0.42789795 0.23441389 0.92594609 0.57210205 0.73441389 0.50195186 0.57210205 0.76558611 0.00641676 0.65401333 0.15728443 0.33956990 0.65401333 0.34271557 0.99358324 0.34598667 0.84271557 0.66043010 0.34598667 0.65728443 0.78756549 0.10167015 0.15438130 0.11076436 0.10167015 0.34561870 0.21243451 0.89832985 0.84561870 0.88923564 0.89832985 0.65438130 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -1.89527780 0.00000000 11.95520998 4.03355756 3.15827010 5.95841980 7.11947606 0.42994067 17.89444460 8.19600193 3.20516095 2.91229024 9.83350590 3.20516095 8.96617899 2.95703169 0.38304982 20.94057416 1.31952772 0.38304982 14.88668541 2.21323312 0.68291943 3.24275345 5.85388199 0.68291943 8.67408615 8.93980050 2.90529134 20.61011095 5.29915163 2.90529134 15.17877825 9.22367050 3.15979652 3.97747369 8.80583733 3.15979652 7.90099553 1.92936312 0.42841425 19.87539071 2.34719629 0.42841425 15.95186887 8.83217232 3.52306932 1.59289809 9.19733551 3.52306932 10.28557113 2.32086130 0.06514145 22.25996631 1.95569811 0.06514145 13.56729327 7.51056521 1.88351689 2.79299773 10.51894261 1.88351689 9.08547150 3.64246841 1.70469388 21.05986667 0.63409101 1.70469388 14.76739290 10.69113767 1.58752621 1.06835119 7.33837016 1.58752621 10.81011803 0.46189595 2.00068456 22.78451321 3.81466346 2.00068456 13.04274637 5.07861911 2.35203700 1.63730744 2.98849590 2.35203700 10.27953217 6.07441451 1.23617377 22.21555696 8.16453772 1.23617377 13.57333223 7.99339446 0.39057678 0.47617815 0.07372055 0.39057678 11.44066146 3.15963916 3.19763399 23.37668625 11.07931307 3.19763399 12.41220294 7.71411790 1.06960767 6.67361187 10.31538992 1.06960767 5.20485735 3.43891572 2.51860310 17.17925253 0.83764370 2.51860310 18.64800705 2.73333065 1.75984074 6.73887212 5.33378436 1.75984074 5.17796748 8.41970297 1.82837003 17.11399228 5.81924926 1.82837003 18.67489692 12.81015288 3.16983451 4.23641769 5.21935504 3.16983451 7.64205154 -1.65711926 0.41837626 19.61644671 5.93367858 0.41837626 16.21081286 11.21624096 1.35033421 1.86991437 6.81326687 1.35033421 10.00855486 -0.06320734 2.23787656 21.98295003 4.33976675 2.23787656 13.84430954 10.07659561 2.32745678 1.29890122 7.95291222 2.32745678 10.57956801 1.07643801 1.26075399 22.55396318 3.20012140 1.26075399 13.27329639 4.58711590 1.49543872 1.57599770 3.47999922 1.49543872 10.34084190 6.56591772 2.09277205 22.27686670 7.67303440 2.09277205 13.51202250 5.90058026 2.16676982 2.14971858 2.16653476 2.16676982 9.76712103 5.25245336 1.42144095 21.70314582 8.98649886 1.42144095 14.08574337 7.72410038 0.97991420 1.21496582 0.34301463 0.97991420 10.70187378 3.42893324 2.60829657 22.63789858 10.81001899 2.60829657 13.15099062 3.43608412 0.23692661 23.79430138 0.84047529 0.23692661 12.03295819 7.71694950 3.35128416 0.05856302 10.31255833 3.35128416 11.81990621 7.08959519 0.72309304 7.36068530 0.97751972 0.72309304 4.55615430 4.06343843 2.86511773 16.49217910 10.17551390 2.86511773 19.29671010 8.13941918 1.86491506 7.10376030 9.89008865 1.86491506 4.77470893 3.01361444 1.72329571 16.74910410 1.26294497 1.72329571 19.07815547 3.07706671 0.95102258 7.19447119 4.99004830 0.95102258 4.72236841 8.07596691 2.63718819 16.65839321 6.16298532 2.63718819 19.13049599 1.86247896 1.53538803 6.33922465 6.20463606 1.53538803 5.57761496 9.29055466 2.05282274 17.51363975 4.94839756 2.05282274 18.27524944 2.72549976 2.34673767 3.74794319 5.34161516 2.34673767 8.16889641 8.42753386 1.24147310 20.10492121 5.81141846 1.24147310 15.68396799 7.76728486 0.36481393 3.65915197 0.29983015 0.36481393 8.25768763 3.38574876 3.22339684 20.19371243 10.85320347 3.22339684 15.59517677 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 36013 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 35914 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 35867 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 35927 k-point 5 : -0.3333 0.2500 0.0000 plane waves: 35924 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 35938 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 35929 maximum and minimum number of plane-waves per node : 36013 35867 maximum number of plane-waves: 36013 maximum index in each direction: IXMAX= 21 IYMAX= 13 IZMAX= 52 IXMIN= -21 IYMIN= -13 IZMIN= -52 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 90 to avoid them WARNING: aliasing errors must be expected set NGY to 54 to avoid them WARNING: aliasing errors must be expected set NGZ to 210 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 248787. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 160270. kBytes fftplans : 5124. kBytes grid : 23840. kBytes one-center: 778. kBytes wavefun : 28775. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 43 NGY = 27 NGZ =105 (NGX =128 NGY = 80 NGZ =320) gives a total of 121905 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 629 (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 : 3168 total energy-change (2. order) : 0.2239927E+04 (-0.1928345E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7136.12572011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.38519740 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.01903683 eigenvalues EBANDS = -826.79616539 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2239.92703115 eV energy without entropy = 2239.94606799 energy(sigma->0) = 2239.93654957 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2621086E+04 (-0.2540299E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7136.12572011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.38519740 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3447.90157800 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.15934463 eV energy without entropy = -381.15934463 energy(sigma->0) = -381.15934463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1764142E+03 (-0.1754580E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7136.12572011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.38519740 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3624.31582015 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -557.57358677 eV energy without entropy = -557.57358677 energy(sigma->0) = -557.57358677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2252903E+01 (-0.2245251E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7136.12572011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.38519740 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3626.56872320 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.82648982 eV energy without entropy = -559.82648982 energy(sigma->0) = -559.82648982 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3766339E-01 (-0.3764189E-01) number of electron 320.0000002 magnetization augmentation part 29.7455557 magnetization Broyden mixing: rms(total) = 0.91809E+01 rms(broyden)= 0.91808E+01 rms(prec ) = 0.93197E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7136.12572011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.38519740 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3626.60638659 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.86415321 eV energy without entropy = -559.86415321 energy(sigma->0) = -559.86415321 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5384074E+02 (-0.1872696E+02) number of electron 320.0000002 magnetization augmentation part 24.7437998 magnetization Broyden mixing: rms(total) = 0.40409E+01 rms(broyden)= 0.40408E+01 rms(prec ) = 0.40568E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 1.4367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7771.69275518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1139.69669108 PAW double counting = 22425.85163837 -22290.66238054 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2967.86005915 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.02340934 eV energy without entropy = -506.02340934 energy(sigma->0) = -506.02340934 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1190270E+00 (-0.1140161E+01) number of electron 320.0000003 magnetization augmentation part 24.3620829 magnetization Broyden mixing: rms(total) = 0.18891E+01 rms(broyden)= 0.18891E+01 rms(prec ) = 0.18974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6163 0.9903 2.2422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7884.59855564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.95292374 PAW double counting = 30135.79949038 -29999.61503615 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2864.08666071 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.90438231 eV energy without entropy = -505.90438231 energy(sigma->0) = -505.90438231 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1988672E+00 (-0.8146596E-01) number of electron 320.0000003 magnetization augmentation part 24.5834914 magnetization Broyden mixing: rms(total) = 0.28143E+00 rms(broyden)= 0.28143E+00 rms(prec ) = 0.28490E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 2.3508 1.0895 1.0895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7920.78392176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.15492845 PAW double counting = 34994.95524862 -34857.99136495 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2831.68386151 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.70551508 eV energy without entropy = -505.70551508 energy(sigma->0) = -505.70551508 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1369828E-01 (-0.6774361E-02) number of electron 320.0000003 magnetization augmentation part 24.5182763 magnetization Broyden mixing: rms(total) = 0.98066E-01 rms(broyden)= 0.98065E-01 rms(prec ) = 0.10006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5695 2.5253 1.0044 1.0044 1.7440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7937.29382637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.40818080 PAW double counting = 35187.04902787 -35050.45634235 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2816.06970938 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.71921336 eV energy without entropy = -505.71921336 energy(sigma->0) = -505.71921336 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1206054E-01 (-0.1331714E-02) number of electron 320.0000003 magnetization augmentation part 24.5126192 magnetization Broyden mixing: rms(total) = 0.28188E-01 rms(broyden)= 0.28187E-01 rms(prec ) = 0.29090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5845 2.5234 2.3495 1.0653 1.0653 0.9188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7943.24281444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.89544636 PAW double counting = 35182.23193428 -35045.73860478 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2810.52069138 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73127390 eV energy without entropy = -505.73127390 energy(sigma->0) = -505.73127390 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2269241E-02 (-0.3084873E-03) number of electron 320.0000003 magnetization augmentation part 24.5202482 magnetization Broyden mixing: rms(total) = 0.86733E-02 rms(broyden)= 0.86730E-02 rms(prec ) = 0.91349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5203 2.6291 2.3236 1.0252 1.0252 1.0594 1.0594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7943.19815463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.90123510 PAW double counting = 35047.86260775 -34911.38076549 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2810.56192194 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73354314 eV energy without entropy = -505.73354314 energy(sigma->0) = -505.73354314 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.2931682E-03 (-0.4874607E-04) number of electron 320.0000003 magnetization augmentation part 24.5192863 magnetization Broyden mixing: rms(total) = 0.51539E-02 rms(broyden)= 0.51537E-02 rms(prec ) = 0.54779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 2.7671 2.4366 0.9622 1.1510 1.1510 1.1344 1.1344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7943.66017870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.93658945 PAW double counting = 35047.46450455 -34910.98278985 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2810.13541783 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73383630 eV energy without entropy = -505.73383630 energy(sigma->0) = -505.73383630 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) :-0.1100830E-03 (-0.1112019E-04) number of electron 320.0000003 magnetization augmentation part 24.5198671 magnetization Broyden mixing: rms(total) = 0.32104E-02 rms(broyden)= 0.32103E-02 rms(prec ) = 0.33713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6127 3.0373 2.4830 2.2461 0.9498 1.0497 1.0497 1.0430 1.0430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7943.81394656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.94854231 PAW double counting = 35038.69977815 -34902.21392276 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2809.99785358 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73394639 eV energy without entropy = -505.73394639 energy(sigma->0) = -505.73394639 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) :-0.1790648E-04 (-0.5037341E-05) number of electron 320.0000003 magnetization augmentation part 24.5198671 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.25417117 Ewald energy TEWEN = -10597.26779301 -Hartree energ DENC = -7944.03844319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.96431916 PAW double counting = 35046.39031404 -34909.90033913 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2809.79327125 atomic energy EATOM = 19093.65707791 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.73396429 eV energy without entropy = -505.73396429 energy(sigma->0) = -505.73396429 -------------------------------------------------------------------------------------------------------- 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 -38.9769 2 -38.9769 3 -39.2705 4 -39.2705 5 -95.7212 6 -95.7212 7 -95.7212 8 -95.7212 9 -75.3956 10 -75.3956 11 -75.3956 12 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0.372E+02 -.552E+01 -.457E+02 -.418E+02 0.509E+00 0.639E+01 0.464E+01 -.580E-04 0.211E-03 0.290E-02 ----------------------------------------------------------------------------------------------- 0.101E-10 0.472E-11 -.406E-11 0.693E-13 0.924E-13 -.256E-12 -.422E-14 -.888E-14 0.355E-14 -.120E-12 0.372E-13 0.413E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 -1.89528 0.00000 11.95521 0.000000 0.000000 -0.000000 4.03356 3.15827 5.95842 0.000000 0.008111 -0.000000 7.11948 0.42994 17.89444 -0.000000 -0.008111 -0.000000 8.19600 3.20516 2.91229 0.008510 0.016718 -0.000234 9.83351 3.20516 8.96618 -0.008510 0.016718 0.000234 2.95703 0.38305 20.94057 -0.008510 -0.016718 0.000234 1.31953 0.38305 14.88669 0.008510 -0.016718 -0.000234 2.21323 0.68292 3.24275 -0.051569 0.013185 0.012143 5.85388 0.68292 8.67409 0.051569 0.013185 -0.012143 8.93980 2.90529 20.61011 0.051569 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11.21624 1.35033 1.86991 -0.018708 0.016291 -0.020595 6.81327 1.35033 10.00855 0.018708 0.016291 0.020595 -0.06321 2.23788 21.98295 0.018708 -0.016291 0.020595 4.33977 2.23788 13.84431 -0.018708 -0.016291 -0.020595 10.07660 2.32746 1.29890 0.016729 -0.016992 -0.011667 7.95291 2.32746 10.57957 -0.016729 -0.016992 0.011667 1.07644 1.26075 22.55396 -0.016729 0.016992 0.011667 3.20012 1.26075 13.27330 0.016729 0.016992 -0.011667 4.58712 1.49544 1.57600 -0.015249 0.008957 -0.003991 3.48000 1.49544 10.34084 0.015249 0.008957 0.003991 6.56592 2.09277 22.27687 0.015249 -0.008957 0.003991 7.67303 2.09277 13.51202 -0.015249 -0.008957 -0.003991 5.90058 2.16677 2.14972 -0.038145 0.007558 -0.013957 2.16653 2.16677 9.76712 0.038145 0.007558 0.013957 5.25245 1.42144 21.70315 0.038145 -0.007558 0.013957 8.98650 1.42144 14.08574 -0.038145 -0.007558 -0.013957 7.72410 0.97991 1.21497 0.026638 -0.008441 -0.009715 0.34301 0.97991 10.70187 -0.026638 -0.008441 0.009715 3.42893 2.60830 22.63790 -0.026638 0.008441 0.009715 10.81002 2.60830 13.15099 0.026638 0.008441 -0.009715 3.43608 0.23693 23.79430 -0.013066 -0.000448 -0.039185 0.84048 0.23693 12.03296 0.013066 -0.000448 0.039185 7.71695 3.35128 0.05856 0.013066 0.000448 0.039185 10.31256 3.35128 11.81991 -0.013066 0.000448 -0.039185 7.08960 0.72309 7.36069 0.022536 -0.010098 0.033574 0.97752 0.72309 4.55615 -0.022536 -0.010098 -0.033574 4.06344 2.86512 16.49218 -0.022536 0.010098 -0.033574 10.17551 2.86512 19.29671 0.022536 0.010098 0.033574 8.13942 1.86492 7.10376 -0.013751 -0.046300 -0.007906 9.89009 1.86492 4.77471 0.013751 -0.046300 0.007906 3.01361 1.72330 16.74910 0.013751 0.046300 0.007906 1.26294 1.72330 19.07816 -0.013751 0.046300 -0.007906 3.07707 0.95102 7.19447 -0.014971 0.024372 0.004485 4.99005 0.95102 4.72237 0.014971 0.024372 -0.004485 8.07597 2.63719 16.65839 0.014971 -0.024372 -0.004485 6.16299 2.63719 19.13050 -0.014971 -0.024372 0.004485 1.86248 1.53539 6.33922 -0.023844 0.003337 -0.038023 6.20464 1.53539 5.57761 0.023844 0.003337 0.038023 9.29055 2.05282 17.51364 0.023844 -0.003337 0.038023 4.94840 2.05282 18.27525 -0.023844 -0.003337 -0.038023 2.72550 2.34674 3.74794 0.009723 0.009772 -0.003484 5.34162 2.34674 8.16890 -0.009723 0.009772 0.003484 8.42753 1.24147 20.10492 -0.009723 -0.009772 0.003484 5.81142 1.24147 15.68397 0.009723 -0.009772 -0.003484 7.76728 0.36481 3.65915 0.014579 0.015334 0.014522 0.29983 0.36481 8.25769 -0.014579 0.015334 -0.014522 3.38575 3.22340 20.19371 -0.014579 -0.015334 -0.014522 10.85320 3.22340 15.59518 0.014579 -0.015334 0.014522 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5525121473 eV energy without entropy= -511.5525121473 energy(sigma->0) = -511.55251215 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2829447E-02 (-0.1000264E+00) number of electron 319.9999999 magnetization augmentation part 24.5064249 magnetization free energy = -0.505731116941E+03 energy without entropy= -0.505731116941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1332339E-02 (-0.2613645E-02) number of electron 319.9999999 magnetization augmentation part 24.5162623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9751 0.9751 free energy = -0.505732449280E+03 energy without entropy= -0.505732449280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3227029E-03 (-0.8491997E-04) number of electron 319.9999999 magnetization augmentation part 24.5136740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 1.0608 1.8620 free energy = -0.505732126577E+03 energy without entropy= -0.505732126577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4142395E-04 (-0.4823909E-04) number of electron 319.9999999 magnetization augmentation part 24.5136740 magnetization free energy = -0.505732085153E+03 energy without entropy= -0.505732085153E+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 -38.9661 2 -38.9661 3 -39.2710 4 -39.2710 5 -95.7314 6 -95.7314 7 -95.7314 8 -95.7314 9 -75.4019 10 -75.4019 11 -75.4019 12 -75.4019 13 -75.3312 14 -75.3312 15 -75.3312 16 -75.3312 17 -75.3150 18 -75.3150 19 -75.3150 20 -75.3150 21 -75.3755 22 -75.3756 23 -75.3755 24 -75.3756 25 -75.2453 26 -75.2453 27 -75.2453 28 -75.2453 29 -75.0836 30 -75.0837 31 -75.0836 32 -75.0837 33 -75.3309 34 -75.3309 35 -75.3309 36 -75.3309 37 -75.6765 38 -75.6765 39 -75.6765 40 -75.6765 41 -75.3468 42 -75.3468 43 -75.3468 44 -75.3468 45 -75.4336 46 -75.4336 47 -75.4336 48 -75.4336 49 -38.8276 50 -38.8277 51 -38.8276 52 -38.8277 53 -38.7844 54 -38.7845 55 -38.7844 56 -38.7845 57 -38.5747 58 -38.5747 59 -38.5747 60 -38.5747 61 -38.7210 62 -38.7208 63 -38.7210 64 -38.7208 65 -38.9993 66 -38.9993 67 -38.9993 68 -38.9993 69 -38.9303 70 -38.9303 71 -38.9303 72 -38.9303 73 -39.0953 74 -39.0955 75 -39.0953 76 -39.0955 77 -38.8951 78 -38.8952 79 -38.8951 80 -38.8952 81 -38.7567 82 -38.7567 83 -38.7567 84 -38.7567 85 -38.9303 86 -38.9305 87 -38.9303 88 -38.9305 89 -39.0212 90 -39.0212 91 -39.0212 92 -39.0212 93 -38.9162 94 -38.9161 95 -38.9162 96 -38.9161 E-fermi : -1.2454 XC(G=0): -8.3587 alpha+bet : -6.8190 Fermi energy: -1.2453563873 k-point 1 : 0.0000 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-151.08574 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.04398 -7.88446 -8.22713 0.00000 -0.00000 0.24659 ------------------------------------------------------------------------------------- Total -1.21926 0.21476 -0.86020 0.00000 -0.00000 0.04143 in kB -2.28747 0.40291 -1.61382 0.00000 -0.00000 0.07772 external pressure = -1.17 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 853.99 direct lattice vectors reciprocal lattice vectors 9.959749546 0.000000000 -0.038775248 0.100466139 -0.139339458 0.015927355 4.979874778 3.588359008 -0.019387624 -0.000000000 0.278678916 -0.000000000 -3.790524104 -0.000000000 23.909764921 0.000162929 -0.000000000 0.041849746 length of vectors 9.959825025 6.138065579 24.208364909 0.172518435 0.278678916 0.041850063 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.000000 -1.89526 -0.00000 11.95488 -0.000000 0.000000 -0.000000 4.03224 3.15879 5.95805 -0.000000 -0.002786 0.000000 7.11686 0.42957 17.89355 0.000000 0.002786 -0.000000 8.19412 3.20610 2.91185 0.011787 -0.014199 -0.029999 9.83012 3.20610 8.96549 -0.011787 -0.014199 0.029999 2.95498 0.38226 20.93976 -0.011787 0.014199 0.029999 1.31898 0.38226 14.88612 0.011787 0.014199 -0.029999 2.21003 0.68358 3.24314 0.031794 -0.042164 -0.018525 5.85446 0.68358 8.67297 -0.031794 -0.042164 0.018525 8.93907 2.90478 20.60846 -0.031794 0.042164 0.018525 5.29464 2.90478 15.17863 0.031794 0.042164 -0.018525 9.22236 3.15919 3.97867 -0.032798 0.016444 -0.046188 8.80188 3.15919 7.89866 0.032798 0.016444 0.046188 1.92674 0.42917 19.87293 0.032798 -0.016444 0.046188 2.34722 0.42917 15.95294 -0.032798 -0.016444 -0.046188 8.83143 3.52362 1.58893 -0.040311 -0.011697 0.080307 9.19280 3.52362 10.28840 0.040311 -0.011697 -0.080307 2.31767 0.06474 22.26267 0.040311 0.011697 -0.080307 1.95630 0.06474 13.56320 -0.040311 0.011697 0.080307 7.50829 1.88253 2.79377 0.036182 0.059294 0.016742 10.51594 1.88253 9.08356 -0.036182 0.059294 -0.016742 3.64081 1.70583 21.05783 -0.036182 -0.059294 -0.016742 0.63316 1.70583 14.76804 0.036182 -0.059294 0.016742 10.68694 1.58659 1.06638 0.016172 -0.038368 -0.010510 7.33730 1.58659 10.81095 -0.016172 -0.038368 0.010510 0.46216 2.00177 22.78522 -0.016172 0.038368 0.010510 3.81180 2.00177 13.04065 0.016172 0.038368 -0.010510 5.07614 2.35297 1.63642 -0.041621 0.011773 -0.013786 2.98835 2.35297 10.27969 0.041621 0.011773 0.013786 6.07296 1.23538 22.21518 0.041621 -0.011773 0.013786 8.16075 1.23538 13.57191 -0.041621 -0.011773 -0.013786 7.99050 0.39163 0.47693 -0.018350 -0.072410 -0.117417 0.07399 0.39163 11.43917 0.018350 -0.072410 0.117417 3.15860 3.19673 23.37467 0.018350 0.072410 0.117417 11.07511 3.19673 12.41243 -0.018350 0.072410 -0.117417 7.71117 1.06994 6.67226 -0.056258 -0.063680 -0.013526 10.31307 1.06994 5.20508 0.056258 -0.063680 0.013526 3.43793 2.51841 17.17935 0.056258 0.063680 0.013526 0.83603 2.51841 18.64653 -0.056258 0.063680 -0.013526 2.73169 1.75990 6.73738 -0.029373 0.014701 -0.033278 5.33280 1.75990 5.17873 0.029373 0.014701 0.033278 8.41741 1.82846 17.11423 0.029373 -0.014701 0.033278 5.81630 1.82846 18.67287 -0.029373 -0.014701 -0.033278 12.80686 3.16876 4.23481 0.019427 0.067306 0.026518 5.21738 3.16876 7.64252 -0.019427 0.067306 -0.026518 -1.65776 0.41960 19.61679 -0.019427 -0.067306 -0.026518 5.93172 0.41960 16.20908 0.019427 -0.067306 0.026518 11.21228 1.35118 1.86840 -0.014447 0.008022 -0.028568 6.81195 1.35118 10.00893 0.014447 0.008022 0.028568 -0.06318 2.23718 21.98320 0.014447 -0.008022 0.028568 4.33715 2.23718 13.84267 -0.014447 -0.008022 -0.028568 10.07467 2.32673 1.29788 -0.016303 0.017356 -0.014997 7.94956 2.32673 10.57945 0.016303 0.017356 0.014997 1.07443 1.26163 22.55372 0.016303 -0.017356 0.014997 3.19954 1.26163 13.27215 -0.016303 -0.017356 -0.014997 4.58510 1.49593 1.57556 -0.017455 0.011111 -0.010860 3.47939 1.49593 10.34054 0.017455 0.011111 0.010860 6.56400 2.09243 22.27604 0.017455 -0.011111 0.010860 7.66971 2.09243 13.51106 -0.017455 -0.011111 -0.010860 5.89709 2.16722 2.14873 -0.007302 0.005927 0.003282 2.16740 2.16722 9.76738 0.007302 0.005927 -0.003282 5.25201 1.42114 21.70287 0.007302 -0.005927 -0.003282 8.98170 1.42114 14.08423 -0.007302 -0.005927 0.003282 7.72329 0.97955 1.21414 -0.018130 0.057500 0.066950 0.34120 0.97955 10.70197 0.018130 0.057500 -0.066950 3.42582 2.60881 22.63746 0.018130 -0.057500 -0.066950 10.80790 2.60881 13.14964 -0.018130 -0.057500 0.066950 3.43357 0.23691 23.79147 0.034247 0.020453 0.013662 0.84039 0.23691 12.03441 -0.034247 0.020453 -0.013662 7.71553 3.35144 0.06014 -0.034247 -0.020453 -0.013662 10.30871 3.35144 11.81720 0.034247 -0.020453 0.013662 7.08850 0.72264 7.36177 0.032304 -0.007045 0.007153 0.97599 0.72264 4.55434 -0.032304 -0.007045 -0.007153 4.06060 2.86572 16.48984 -0.032304 0.007045 -0.007153 10.17311 2.86572 19.29726 0.032304 0.007045 0.007153 8.13631 1.86276 7.10281 0.019251 0.015339 0.011995 9.88793 1.86276 4.77453 -0.019251 0.015339 -0.011995 3.01279 1.72560 16.74880 -0.019251 -0.015339 -0.011995 1.26117 1.72560 19.07708 0.019251 -0.015339 0.011995 3.07523 0.95224 7.19432 -0.015031 0.009598 0.006700 4.98925 0.95224 4.72179 0.015031 0.009598 -0.006700 8.07387 2.63612 16.65728 0.015031 -0.009598 -0.006700 6.15985 2.63612 19.12981 -0.015031 -0.009598 0.006700 1.86058 1.53561 6.33710 -0.007422 0.003498 -0.029399 6.20391 1.53561 5.57901 0.007422 0.003498 0.029399 9.28852 2.05275 17.51450 0.007422 -0.003498 0.029399 4.94519 2.05275 18.27259 -0.007422 -0.003498 -0.029399 2.72509 2.34731 3.74754 -0.001338 -0.047801 -0.049028 5.33940 2.34731 8.16857 0.001338 -0.047801 0.049028 8.42401 1.24105 20.10406 0.001338 0.047801 0.049028 5.80971 1.24105 15.68303 -0.001338 0.047801 -0.049028 7.76578 0.36557 3.65941 0.012604 -0.006352 0.019099 0.29871 0.36557 8.25670 -0.012604 -0.006352 -0.019099 3.38332 3.22279 20.19219 -0.012604 0.006352 -0.019099 10.85039 3.22279 15.59491 0.012604 0.006352 0.019099 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5547959773 eV energy without entropy= -511.5547959773 energy(sigma->0) = -511.55479598 d Force = 0.1797903E-02[-0.300E-02, 0.660E-02] d Energy = 0.2283830E-02-0.486E-03 d Force = 0.9309774E+01[ 0.927E+01, 0.934E+01] d Ewald = 0.1020692E+02-0.897E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.002284 1 .order -0.002054 -0.006753 0.002645 (g-gl).g = 0.675E-02 g.g = 0.675E-02 gl.gl = 0.000E+00 g(Force) = 0.660E-02 g(Stress)= 0.153E-03 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.71853 (harmonic = 0.71853) maximal distance =0.00255572 next E = -511.554938 (d E = -0.00243) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1333624E-02 (-0.7824148E-02) number of electron 320.0000000 magnetization augmentation part 24.5154809 magnetization free energy = -0.505733460201E+03 energy without entropy= -0.505733460201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.8641021E-04 (-0.1953014E-03) number of electron 320.0000000 magnetization augmentation part 24.5133489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9024 0.9024 free energy = -0.505733546611E+03 energy without entropy= -0.505733546611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.2869676E-04 (-0.6591869E-05) number of electron 320.0000000 magnetization augmentation part 24.5133489 magnetization free energy = -0.505733517914E+03 energy without entropy= -0.505733517914E+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 -38.9667 2 -38.9667 3 -39.2721 4 -39.2721 5 -95.7284 6 -95.7284 7 -95.7284 8 -95.7284 9 -75.4015 10 -75.4015 11 -75.4015 12 -75.4015 13 -75.3305 14 -75.3305 15 -75.3305 16 -75.3305 17 -75.3173 18 -75.3173 19 -75.3173 20 -75.3173 21 -75.3757 22 -75.3757 23 -75.3757 24 -75.3757 25 -75.2468 26 -75.2469 27 -75.2468 28 -75.2469 29 -75.0853 30 -75.0854 31 -75.0853 32 -75.0854 33 -75.3311 34 -75.3312 35 -75.3311 36 -75.3312 37 -75.6778 38 -75.6777 39 -75.6778 40 -75.6777 41 -75.3485 42 -75.3485 43 -75.3485 44 -75.3485 45 -75.4343 46 -75.4343 47 -75.4343 48 -75.4343 49 -38.8283 50 -38.8283 51 -38.8283 52 -38.8283 53 -38.7817 54 -38.7818 55 -38.7817 56 -38.7818 57 -38.5761 58 -38.5761 59 -38.5761 60 -38.5761 61 -38.7184 62 -38.7183 63 -38.7184 64 -38.7183 65 -38.9901 66 -38.9901 67 -38.9901 68 -38.9901 69 -38.9367 70 -38.9367 71 -38.9367 72 -38.9367 73 -39.0994 74 -39.0996 75 -39.0994 76 -39.0996 77 -38.8898 78 -38.8899 79 -38.8898 80 -38.8899 81 -38.7570 82 -38.7571 83 -38.7570 84 -38.7571 85 -38.9328 86 -38.9330 87 -38.9328 88 -38.9330 89 -39.0158 90 -39.0158 91 -39.0158 92 -39.0158 93 -38.9200 94 -38.9199 95 -38.9200 96 -38.9199 E-fermi : -1.2521 XC(G=0): -8.3583 alpha+bet : -6.8185 Fermi energy: -1.2521154714 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1070 2.00000 2 -24.1059 2.00000 3 -24.1047 2.00000 4 -24.1035 2.00000 5 -20.5838 2.00000 6 -20.5745 2.00000 7 -20.4039 2.00000 8 -20.3595 2.00000 9 -20.2948 2.00000 10 -20.2588 2.00000 11 -20.1746 2.00000 12 -20.1723 2.00000 13 -20.1417 2.00000 14 -20.1388 2.00000 15 -20.1218 2.00000 16 -20.1123 2.00000 17 -20.0630 2.00000 18 -20.0589 2.00000 19 -20.0432 2.00000 20 -19.9985 2.00000 21 -19.9981 2.00000 22 -19.9696 2.00000 23 -19.9688 2.00000 24 -19.9247 2.00000 25 -19.9082 2.00000 26 -19.9062 2.00000 27 -19.8250 2.00000 28 -19.8121 2.00000 29 -19.7877 2.00000 30 -19.7876 2.00000 31 -19.7754 2.00000 32 -19.7669 2.00000 33 -19.7026 2.00000 34 -19.6958 2.00000 35 -19.6932 2.00000 36 -19.6893 2.00000 37 -19.6404 2.00000 38 -19.6233 2.00000 39 -19.6120 2.00000 40 -19.5925 2.00000 41 -10.0183 2.00000 42 -9.9826 2.00000 43 -9.9603 2.00000 44 -9.9226 2.00000 45 -8.7505 2.00000 46 -8.7385 2.00000 47 -8.6112 2.00000 48 -8.5858 2.00000 49 -8.5739 2.00000 50 -8.5686 2.00000 51 -8.5191 2.00000 52 -8.5028 2.00000 53 -8.4041 2.00000 54 -8.3906 2.00000 55 -8.3577 2.00000 56 -8.3144 2.00000 57 -8.2830 2.00000 58 -8.2661 2.00000 59 -8.2050 2.00000 60 -8.1523 2.00000 61 -8.0081 2.00000 62 -7.9994 2.00000 63 -7.9932 2.00000 64 -7.9378 2.00000 65 -7.8559 2.00000 66 -7.8398 2.00000 67 -7.8271 2.00000 68 -7.8121 2.00000 69 -7.2332 2.00000 70 -7.2201 2.00000 71 -7.1829 2.00000 72 -7.1827 2.00000 73 -7.0175 2.00000 74 -6.9481 2.00000 75 -6.8041 2.00000 76 -6.7046 2.00000 77 -6.5856 2.00000 78 -6.5549 2.00000 79 -6.4400 2.00000 80 -6.4348 2.00000 81 -5.9518 2.00000 82 -5.9502 2.00000 83 -5.8950 2.00000 84 -5.8765 2.00000 85 -5.4420 2.00000 86 -5.4252 2.00000 87 -5.2688 2.00000 88 -5.2442 2.00000 89 -5.0654 2.00000 90 -5.0593 2.00000 91 -4.8805 2.00000 92 -4.8047 2.00000 93 -4.7928 2.00000 94 -4.7830 2.00000 95 -4.7335 2.00000 96 -4.7172 2.00000 97 -4.6416 2.00000 98 -4.6343 2.00000 99 -4.5936 2.00000 100 -4.4652 2.00000 101 -4.4608 2.00000 102 -4.4283 2.00000 103 -4.3177 2.00000 104 -4.2963 2.00000 105 -3.8616 2.00000 106 -3.8138 2.00000 107 -3.7790 2.00000 108 -3.7746 2.00000 109 -3.7599 2.00000 110 -3.7197 2.00000 111 -3.7061 2.00000 112 -3.7060 2.00000 113 -3.6128 2.00000 114 -3.5912 2.00000 115 -3.5422 2.00000 116 -3.4861 2.00000 117 -3.4344 2.00000 118 -3.4166 2.00000 119 -3.4119 2.00000 120 -3.4029 2.00000 121 -3.3736 2.00000 122 -3.3706 2.00000 123 -3.3530 2.00000 124 -3.3490 2.00000 125 -3.0653 2.00000 126 -3.0561 2.00000 127 -3.0531 2.00000 128 -3.0515 2.00000 129 -2.8094 2.00000 130 -2.8068 2.00000 131 -2.4297 2.00000 132 -2.4216 2.00000 133 -2.3834 2.00000 134 -2.3643 2.00000 135 -2.3575 2.00000 136 -2.3384 2.00000 137 -2.2432 2.00000 138 -2.2067 2.00000 139 -2.1789 2.00000 140 -2.1745 2.00000 141 -2.1461 2.00000 142 -2.0663 2.00000 143 -2.0501 2.00000 144 -1.9930 2.00000 145 -1.8183 2.00000 146 -1.8086 2.00000 147 -1.7990 2.00000 148 -1.7812 2.00000 149 -1.7520 2.00000 150 -1.7469 2.00000 151 -1.7383 2.00000 152 -1.7248 2.00000 153 -1.7195 2.00000 154 -1.7143 2.00000 155 -1.7118 2.00000 156 -1.6980 2.00000 157 -1.6766 2.00000 158 -1.6168 2.00000 159 -1.5433 2.00000 160 -1.5218 2.00000 161 3.8906 0.00000 162 4.3267 0.00000 163 4.3696 0.00000 164 5.2027 0.00000 165 5.7681 0.00000 166 6.3842 0.00000 167 6.8389 0.00000 168 6.8990 0.00000 169 6.9094 0.00000 170 7.1000 0.00000 171 7.1187 0.00000 172 7.1918 0.00000 173 7.2101 0.00000 174 7.2316 0.00000 175 7.2863 0.00000 176 7.3071 0.00000 177 7.4237 0.00000 178 7.4322 0.00000 179 7.6130 0.00000 180 7.8238 0.00000 181 7.8252 0.00000 182 7.9304 0.00000 183 7.9824 0.00000 184 8.0436 0.00000 185 8.1757 0.00000 186 8.2038 0.00000 187 8.2673 0.00000 188 8.3464 0.00000 189 8.5293 0.00000 190 8.5642 0.00000 191 8.6069 0.00000 192 8.6928 0.00000 193 8.7008 0.00000 194 8.7348 0.00000 195 9.0282 0.00000 196 9.0394 0.00000 197 9.0506 0.00000 198 9.1954 0.00000 199 9.2166 0.00000 200 9.2171 0.00000 201 9.2531 0.00000 202 9.3771 0.00000 203 9.4503 0.00000 204 9.5434 0.00000 205 9.5512 0.00000 206 9.6177 0.00000 207 9.6308 0.00000 208 9.6610 0.00000 209 9.8221 0.00000 210 9.8348 0.00000 211 9.8786 0.00000 212 9.8816 0.00000 213 10.1625 0.00000 214 10.2808 0.00000 215 10.3278 0.00000 216 10.3559 0.00000 217 10.4028 0.00000 218 10.4614 0.00000 219 10.4854 0.00000 220 10.5927 0.00000 221 10.6815 0.00000 222 10.6820 0.00000 223 10.7092 0.00000 224 10.7437 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1014 2.00000 2 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-511.55505445 d Force = 0.4285684E-03[ 0.118E-04, 0.845E-03] d Energy = 0.2584705E-03 0.170E-03 d Force =-0.2613650E+01[-0.262E+01,-0.261E+01] d Ewald =-0.2866262E+01 0.253E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1403009E-02 (-0.2930159E-01) number of electron 319.9999999 magnetization augmentation part 24.5054124 magnetization free energy = -0.505732143602E+03 energy without entropy= -0.505732143602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.6254044E-04 (-0.6526507E-03) number of electron 319.9999999 magnetization augmentation part 24.5136474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9733 0.9733 free energy = -0.505732206142E+03 energy without entropy= -0.505732206142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.9365634E-04 (-0.1477138E-04) number of electron 319.9999999 magnetization augmentation part 24.5136474 magnetization free energy = -0.505732112486E+03 energy without entropy= -0.505732112486E+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 -38.9604 2 -38.9604 3 -39.2674 4 -39.2674 5 -95.7218 6 -95.7218 7 -95.7218 8 -95.7218 9 -75.3960 10 -75.3960 11 -75.3960 12 -75.3960 13 -75.3257 14 -75.3257 15 -75.3257 16 -75.3257 17 -75.3190 18 -75.3190 19 -75.3190 20 -75.3190 21 -75.3721 22 -75.3721 23 -75.3721 24 -75.3721 25 -75.2472 26 -75.2473 27 -75.2472 28 -75.2473 29 -75.0854 30 -75.0855 31 -75.0854 32 -75.0855 33 -75.3266 34 -75.3266 35 -75.3266 36 -75.3266 37 -75.6782 38 -75.6782 39 -75.6782 40 -75.6782 41 -75.3434 42 -75.3434 43 -75.3434 44 -75.3434 45 -75.4305 46 -75.4305 47 -75.4305 48 -75.4305 49 -38.8330 50 -38.8330 51 -38.8330 52 -38.8330 53 -38.7780 54 -38.7781 55 -38.7780 56 -38.7781 57 -38.5754 58 -38.5755 59 -38.5754 60 -38.5755 61 -38.7170 62 -38.7168 63 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0.547E+01 -.458E+02 0.417E+02 -.505E+00 0.640E+01 -.462E+01 0.465E-04 -.575E-03 0.189E-02 0.496E+01 0.394E+02 0.370E+02 -.547E+01 -.458E+02 -.417E+02 0.505E+00 0.640E+01 0.462E+01 -.466E-04 -.575E-03 -.189E-02 ----------------------------------------------------------------------------------------------- -.756E-10 -.168E-10 0.214E-09 -.977E-13 -.711E-13 0.362E-12 -.184E-13 0.000E+00 -.222E-13 0.156E-10 0.707E-11 -.347E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 -1.89484 -0.00000 11.95344 0.000000 0.000000 0.000000 4.03138 3.15899 5.95734 -0.000000 -0.005822 0.000000 7.11534 0.42954 17.89140 0.000000 0.005822 -0.000000 8.19259 3.20621 2.91111 -0.001939 -0.000111 -0.002612 9.82778 3.20621 8.96481 0.001939 -0.000111 0.002612 2.95413 0.38232 20.93764 0.001939 0.000111 0.002612 1.31894 0.38232 14.88393 -0.001939 0.000111 -0.002612 2.20928 0.68324 3.24268 0.024073 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0.004267 0.000167 0.34106 0.98024 10.69992 -0.002994 0.004267 -0.000167 3.42502 2.60828 22.63398 -0.002994 -0.004267 -0.000167 10.80566 2.60828 13.14882 0.002994 -0.004267 0.000167 3.43314 0.23719 23.78832 -0.015280 0.012045 -0.020783 0.83994 0.23719 12.03324 0.015280 0.012045 0.020783 7.71359 3.35134 0.06042 0.015280 -0.012045 0.020783 10.30679 3.35134 11.81550 -0.015280 -0.012045 -0.020783 7.08767 0.72246 7.36137 0.010614 -0.020659 0.023743 0.97509 0.72246 4.55331 -0.010614 -0.020659 -0.023743 4.05905 2.86607 16.48737 -0.010614 0.020659 -0.023743 10.17163 2.86607 19.29543 0.010614 0.020659 0.023743 8.13465 1.86249 7.10202 0.007254 -0.006428 -0.004082 9.88573 1.86249 4.77390 -0.007254 -0.006428 0.004082 3.01208 1.72603 16.74672 -0.007254 0.006428 0.004082 1.26100 1.72603 19.07484 0.007254 0.006428 -0.004082 3.07420 0.95270 7.19359 -0.019365 0.016329 0.000792 4.98856 0.95270 4.72109 0.019365 0.016329 -0.000792 8.07252 2.63583 16.65515 0.019365 -0.016329 -0.000792 6.15816 2.63583 19.12765 -0.019365 -0.016329 0.000792 1.85980 1.53577 6.33550 -0.017823 -0.000499 -0.034201 6.20296 1.53577 5.57918 0.017823 -0.000499 0.034201 9.28692 2.05276 17.51324 0.017823 0.000499 0.034201 4.94376 2.05276 18.26956 -0.017823 0.000499 -0.034201 2.72461 2.34691 3.74641 0.004606 -0.003808 -0.020228 5.33815 2.34691 8.16827 -0.004606 -0.003808 0.020228 8.42211 1.24161 20.10233 -0.004606 0.003808 0.020228 5.80857 1.24161 15.68047 0.004606 0.003808 -0.020228 7.76445 0.36569 3.65939 0.010654 0.011111 0.003623 0.29832 0.36569 8.25529 -0.010654 0.011111 -0.003623 3.38228 3.22284 20.18935 -0.010654 -0.011111 -0.003623 10.84841 3.22284 15.59345 0.010654 -0.011111 0.003623 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5573928102 eV energy without entropy= -511.5573928102 energy(sigma->0) = -511.55739281 d Force = 0.2035668E-02[ 0.139E-02, 0.268E-02] d Energy = 0.2338362E-02-0.303E-03 d Force = 0.2128596E+01[ 0.213E+01, 0.213E+01] d Ewald = 0.3484893E+01-0.136E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002338 1 .order -0.002421 -0.003045 -0.001796 (g-gl).g = 0.763E-02 g.g = 0.786E-02 gl.gl = 0.675E-02 g(Force) = 0.720E-02 g(Stress)= 0.662E-03 ortho = 0.236E-03 gamma = 1.12980 trial = 0.37449 opt step = 0.91331 (harmonic = 0.91331) maximal distance =0.00330025 next E = -511.558767 (d E = -0.00371) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4518454E-02 (-0.5943538E-01) number of electron 319.9999999 magnetization augmentation part 24.4998929 magnetization free energy = -0.505727687689E+03 energy without entropy= -0.505727687689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5046142E-05 (-0.1258098E-02) number of electron 319.9999999 magnetization augmentation part 24.5121948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0086 1.0086 free energy = -0.505727682643E+03 energy without entropy= -0.505727682643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1792935E-03 (-0.3566246E-04) number of electron 319.9999999 magnetization augmentation part 24.5127944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 1.0594 1.8111 free energy = -0.505727503349E+03 energy without entropy= -0.505727503349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.4108304E-04 (-0.2379405E-04) number of electron 319.9999999 magnetization augmentation part 24.5127944 magnetization free energy = -0.505727462266E+03 energy without entropy= -0.505727462266E+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 -38.9465 2 -38.9466 3 -39.2579 4 -39.2579 5 -95.7258 6 -95.7258 7 -95.7258 8 -95.7258 9 -75.3930 10 -75.3930 11 -75.3930 12 -75.3930 13 -75.3251 14 -75.3252 15 -75.3251 16 -75.3252 17 -75.3240 18 -75.3240 19 -75.3240 20 -75.3240 21 -75.3733 22 -75.3733 23 -75.3733 24 -75.3733 25 -75.2465 26 -75.2466 27 -75.2465 28 -75.2466 29 -75.0849 30 -75.0849 31 -75.0849 32 -75.0849 33 -75.3211 34 -75.3211 35 -75.3211 36 -75.3211 37 -75.6744 38 -75.6744 39 -75.6744 40 -75.6744 41 -75.3327 42 -75.3327 43 -75.3327 44 -75.3327 45 -75.4258 46 -75.4259 47 -75.4258 48 -75.4259 49 -38.8431 50 -38.8431 51 -38.8431 52 -38.8431 53 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0.119E-02 -.496E+01 0.395E+02 -.370E+02 0.547E+01 -.459E+02 0.417E+02 -.504E+00 0.642E+01 -.462E+01 -.268E-03 -.208E-03 0.119E-02 0.496E+01 0.395E+02 0.370E+02 -.547E+01 -.459E+02 -.417E+02 0.504E+00 0.642E+01 0.462E+01 0.268E-03 -.208E-03 -.119E-02 ----------------------------------------------------------------------------------------------- -.501E-11 0.199E-11 0.657E-10 0.737E-13 0.128E-12 -.377E-12 0.218E-13 0.178E-13 0.115E-13 -.571E-11 -.104E-11 0.869E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 -1.89424 -0.00000 11.95124 0.000000 0.000000 0.000000 4.02961 3.15949 5.95617 -0.000000 -0.014996 0.000000 7.11210 0.42934 17.88795 0.000000 0.014996 -0.000000 8.18963 3.20674 2.90986 -0.020370 0.012784 0.027781 9.82304 3.20674 8.96356 0.020370 0.012784 -0.027781 2.95208 0.38209 20.93426 0.020370 -0.012784 -0.027781 1.31867 0.38209 14.88055 -0.020370 -0.012784 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-0.029565 0.020975 3.80827 2.00435 13.03468 -0.035835 -0.029565 -0.020975 5.07042 2.35459 1.63474 -0.016096 0.000233 0.014146 2.98880 2.35459 10.27759 0.016096 0.000233 -0.014146 6.07129 1.23424 22.20937 0.016096 -0.000233 -0.014146 8.15291 1.23424 13.56653 -0.016096 -0.000233 0.014146 7.98410 0.39048 0.47415 0.045017 0.059632 0.106902 0.07511 0.39048 11.43818 -0.045017 0.059632 -0.106902 3.15760 3.19835 23.36996 -0.045017 -0.059632 -0.106902 11.06660 3.19835 12.40594 0.045017 -0.059632 0.106902 7.70374 1.06844 6.66883 0.019644 0.019026 -0.008172 10.30893 1.06844 5.20459 -0.019644 0.019026 0.008172 3.43797 2.52039 17.17528 -0.019644 -0.019026 0.008172 0.83278 2.52039 18.63952 0.019644 -0.019026 -0.008172 2.72828 1.76058 6.73296 0.008339 0.003316 -0.003308 5.33094 1.76058 5.17937 -0.008339 0.003316 0.003308 8.41343 1.82825 17.11116 -0.008339 -0.003316 0.003308 5.81077 1.82825 18.66474 0.008339 -0.003316 -0.003308 12.79962 3.17001 4.23312 0.008567 -0.064386 -0.005058 5.21305 3.17001 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7.71909 0.98110 1.21531 0.016289 -0.048349 -0.068548 0.34012 0.98110 10.69702 -0.016289 -0.048349 0.068548 3.42262 2.60773 22.62880 -0.016289 0.048349 0.068548 10.80158 2.60773 13.14710 0.016289 0.048349 -0.068548 3.43150 0.23759 23.78265 -0.068772 0.007731 -0.050318 0.83925 0.23759 12.03216 0.068772 0.007731 0.050318 7.71021 3.35124 0.06147 0.068772 -0.007731 0.050318 10.30246 3.35124 11.81196 -0.068772 -0.007731 -0.050318 7.08603 0.72203 7.36124 -0.017564 -0.040189 0.038242 0.97319 0.72203 4.55109 0.017564 -0.040189 -0.038242 4.05568 2.86680 16.48287 0.017564 0.040189 -0.038242 10.16852 2.86680 19.29303 -0.017564 0.040189 0.038242 8.13100 1.86124 7.10050 0.001749 -0.015239 -0.020395 9.88168 1.86124 4.77292 -0.001749 -0.015239 0.020395 3.01071 1.72759 16.74362 -0.001749 0.015239 0.020395 1.26003 1.72759 19.07119 0.001749 0.015239 -0.020395 3.07198 0.95385 7.19249 -0.027595 0.024067 -0.009694 4.98724 0.95385 4.71984 0.027595 0.024067 0.009694 8.06973 2.63498 16.65163 0.027595 -0.024067 0.009694 6.15447 2.63498 19.12427 -0.027595 -0.024067 -0.009694 1.85792 1.53609 6.33234 -0.028620 -0.006945 -0.038951 6.20130 1.53609 5.57999 0.028620 -0.006945 0.038951 9.28379 2.05274 17.51177 0.028620 0.006945 0.038951 4.94041 2.05274 18.26413 -0.028620 0.006945 -0.038951 2.72375 2.34658 3.74462 0.009257 0.038909 0.004404 5.33547 2.34658 8.16771 -0.009257 0.038909 -0.004404 8.41796 1.24225 20.09949 -0.009257 -0.038909 -0.004404 5.80624 1.24225 15.67641 0.009257 -0.038909 0.004404 7.76192 0.36616 3.65947 0.007390 0.025399 -0.014713 0.29730 0.36616 8.25286 -0.007390 0.025399 0.014713 3.37979 3.22267 20.18465 -0.007390 -0.025399 0.014713 10.84441 3.22267 15.59125 0.007390 -0.025399 -0.014713 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5581298595 eV energy without entropy= -511.5581298595 energy(sigma->0) = -511.55812986 d Force = 0.3641001E-03[-0.127E-02, 0.200E-02] d Energy = 0.7370493E-03-0.373E-03 d Force = 0.3053118E+01[ 0.305E+01, 0.306E+01] d Ewald = 0.5006353E+01-0.195E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1482069E-02 (-0.4097398E-02) number of electron 319.9999999 magnetization augmentation part 24.5149807 magnetization free energy = -0.505728985418E+03 energy without entropy= -0.505728985418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.3100762E-05 (-0.8616004E-04) number of electron 319.9999999 magnetization augmentation part 24.5149807 magnetization free energy = -0.505728988519E+03 energy without entropy= -0.505728988519E+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 -38.9484 2 -38.9484 3 -39.2588 4 -39.2588 5 -95.7282 6 -95.7282 7 -95.7282 8 -95.7282 9 -75.3957 10 -75.3957 11 -75.3957 12 -75.3957 13 -75.3264 14 -75.3264 15 -75.3264 16 -75.3264 17 -75.3255 18 -75.3255 19 -75.3255 20 -75.3255 21 -75.3745 22 -75.3745 23 -75.3745 24 -75.3745 25 -75.2485 26 -75.2486 27 -75.2485 28 -75.2486 29 -75.0869 30 -75.0869 31 -75.0869 32 -75.0869 33 -75.3233 34 -75.3233 35 -75.3233 36 -75.3233 37 -75.6756 38 -75.6756 39 -75.6756 40 -75.6756 41 -75.3342 42 -75.3342 43 -75.3342 44 -75.3342 45 -75.4278 46 -75.4279 47 -75.4278 48 -75.4279 49 -38.8417 50 -38.8417 51 -38.8417 52 -38.8417 53 -38.7803 54 -38.7804 55 -38.7803 56 -38.7804 57 -38.5798 58 -38.5798 59 -38.5798 60 -38.5798 61 -38.7210 62 -38.7209 63 -38.7210 64 -38.7209 65 -38.9562 66 -38.9562 67 -38.9562 68 -38.9562 69 -38.9510 70 -38.9510 71 -38.9510 72 -38.9510 73 -39.1034 74 -39.1036 75 -39.1034 76 -39.1036 77 -38.8827 78 -38.8829 79 -38.8827 80 -38.8829 81 -38.7439 82 -38.7439 83 -38.7439 84 -38.7439 85 -38.9186 86 -38.9188 87 -38.9186 88 -38.9188 89 -38.9931 90 -38.9931 91 -38.9931 92 -38.9931 93 -38.9242 94 -38.9242 95 -38.9242 96 -38.9242 E-fermi : -1.2472 XC(G=0): -8.3618 alpha+bet : -6.8236 Fermi energy: -1.2471534576 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0993 2.00000 2 -24.0981 2.00000 3 -24.0969 2.00000 4 -24.0957 2.00000 5 -20.5829 2.00000 6 -20.5737 2.00000 7 -20.4032 2.00000 8 -20.3609 2.00000 9 -20.2919 2.00000 10 -20.2588 2.00000 11 -20.1663 2.00000 12 -20.1648 2.00000 13 -20.1367 2.00000 14 -20.1345 2.00000 15 -20.1175 2.00000 16 -20.1107 2.00000 17 -20.0541 2.00000 18 -20.0505 2.00000 19 -20.0342 2.00000 20 -19.9905 2.00000 21 -19.9898 2.00000 22 -19.9643 2.00000 23 -19.9613 2.00000 24 -19.9207 2.00000 25 -19.9044 2.00000 26 -19.9004 2.00000 27 -19.8184 2.00000 28 -19.8054 2.00000 29 -19.7807 2.00000 30 -19.7803 2.00000 31 -19.7676 2.00000 32 -19.7572 2.00000 33 -19.7072 2.00000 34 -19.6945 2.00000 35 -19.6932 2.00000 36 -19.6916 2.00000 37 -19.6416 2.00000 38 -19.6228 2.00000 39 -19.6135 2.00000 40 -19.5928 2.00000 41 -10.0179 2.00000 42 -9.9824 2.00000 43 -9.9598 2.00000 44 -9.9223 2.00000 45 -8.7429 2.00000 46 -8.7310 2.00000 47 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0.00000 202 9.3871 0.00000 203 9.4574 0.00000 204 9.5472 0.00000 205 9.5514 0.00000 206 9.6202 0.00000 207 9.6377 0.00000 208 9.6745 0.00000 209 9.8239 0.00000 210 9.8369 0.00000 211 9.8806 0.00000 212 9.8843 0.00000 213 10.1739 0.00000 214 10.2904 0.00000 215 10.3434 0.00000 216 10.3675 0.00000 217 10.4136 0.00000 218 10.4716 0.00000 219 10.4945 0.00000 220 10.6030 0.00000 221 10.6838 0.00000 222 10.6917 0.00000 223 10.7244 0.00000 224 10.7460 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0936 2.00000 2 -24.0926 2.00000 3 -24.0918 2.00000 4 -24.0904 2.00000 5 -20.5583 2.00000 6 -20.5560 2.00000 7 -20.4278 2.00000 8 -20.4107 2.00000 9 -20.3136 2.00000 10 -20.3033 2.00000 11 -20.2607 2.00000 12 -20.2307 2.00000 13 -20.1946 2.00000 14 -20.1443 2.00000 15 -20.1308 2.00000 16 -20.1076 2.00000 17 -20.0890 2.00000 18 -20.0641 2.00000 19 -20.0469 2.00000 20 -20.0298 2.00000 21 -20.0094 2.00000 22 -19.9979 2.00000 23 -19.9790 2.00000 24 -19.9106 2.00000 25 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7.76258 0.36604 3.65945 0.008418 0.020816 -0.009119 0.29756 0.36604 8.25350 -0.008418 0.020816 0.009119 3.38044 3.22272 20.18587 -0.008418 -0.020816 0.009119 10.84545 3.22272 15.59183 0.008418 -0.020816 -0.009119 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5582486592 eV energy without entropy= -511.5582486592 energy(sigma->0) = -511.55824866 d Force = 0.2128962E-03[ 0.928E-04, 0.333E-03] d Energy = 0.1187997E-03 0.941E-04 d Force =-0.7968257E+00[-0.797E+00,-0.796E+00] d Ewald =-0.1307132E+01 0.510E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.1417061E-02 (-0.1279109E-01) number of electron 319.9999999 magnetization augmentation part 24.5062335 magnetization free energy = -0.505727568356E+03 energy without entropy= -0.505727568356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2863357E-04 (-0.2706186E-03) number of electron 319.9999999 magnetization augmentation part 24.5127010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2579 1.2579 free energy = -0.505727539723E+03 energy without entropy= -0.505727539723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2865632E-04 (-0.1137604E-04) number of electron 319.9999999 magnetization augmentation part 24.5127010 magnetization free energy = -0.505727511067E+03 energy without entropy= -0.505727511067E+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 -38.9442 2 -38.9442 3 -39.2549 4 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-.107E-13 0.785E-12 0.452E-11 -.737E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 -1.89356 -0.00000 11.95018 -0.000000 -0.000000 0.000000 4.02936 3.15949 5.95583 -0.000000 -0.016803 0.000000 7.11193 0.42941 17.88674 0.000000 0.016803 -0.000000 8.18874 3.20693 2.91001 -0.013794 -0.003319 0.029333 9.82225 3.20693 8.96312 0.013794 -0.003319 -0.029333 2.95255 0.38198 20.93256 0.013794 0.003319 -0.029333 1.31903 0.38198 14.87945 -0.013794 0.003319 0.029333 2.20693 0.68259 3.24172 0.040120 -0.024990 -0.029711 5.85179 0.68259 8.66993 -0.040120 -0.024990 0.029711 8.93436 2.90632 20.60085 -0.040120 0.024990 0.029711 5.28950 2.90632 15.17264 0.040120 0.024990 -0.029711 9.21585 3.15953 3.97743 -0.000837 0.026666 -0.033904 8.79513 3.15953 7.89569 0.000837 0.026666 0.033904 1.92543 0.42938 19.86514 0.000837 -0.026666 0.033904 2.34615 0.42938 15.94688 -0.000837 -0.026666 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-0.028860 0.002846 5.80628 1.24214 15.67512 0.007906 -0.028860 -0.002846 7.76136 0.36643 3.65956 0.007470 0.013787 -0.007342 0.29735 0.36643 8.25210 -0.007470 0.013787 0.007342 3.37992 3.22248 20.18301 -0.007470 -0.013787 0.007342 10.84394 3.22248 15.59048 0.007470 -0.013787 -0.007342 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5598043388 eV energy without entropy= -511.5598043388 energy(sigma->0) = -511.55980434 d Force = 0.1353465E-02[ 0.115E-02, 0.155E-02] d Energy = 0.1555680E-02-0.202E-03 d Force =-0.3305437E+00[-0.331E+00,-0.330E+00] d Ewald = 0.9352247E+00-0.127E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001556 1 .order -0.001566 -0.001746 -0.001386 (g-gl).g = 0.112E-01 g.g = 0.103E-01 gl.gl = 0.786E-02 g(Force) = 0.989E-02 g(Stress)= 0.434E-03 ortho =-0.185E-03 gamma = 1.42834 trial = 0.17362 opt step = 0.69449 (harmonic = 0.84239) maximal distance =0.00487685 next E = -511.562484 (d E = -0.00423) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.6134993E-02 (-0.1137997E+00) number of electron 319.9999997 magnetization augmentation part 24.4967578 magnetization free energy = -0.505721404730E+03 energy without entropy= -0.505721404730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4857970E-03 (-0.2318617E-02) number of electron 319.9999997 magnetization augmentation part 24.5155898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 1.2807 free energy = -0.505720918933E+03 energy without entropy= -0.505720918933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3132634E-03 (-0.1161761E-03) number of electron 319.9999997 magnetization augmentation part 24.5204348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 1.0556 1.9254 free energy = -0.505720605669E+03 energy without entropy= -0.505720605669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4936381E-04 (-0.2936829E-04) number of electron 319.9999997 magnetization augmentation part 24.5204348 magnetization free energy = -0.505720556306E+03 energy without entropy= -0.505720556306E+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 -38.9240 2 -38.9241 3 -39.2416 4 -39.2416 5 -95.7118 6 -95.7118 7 -95.7118 8 -95.7118 9 -75.3907 10 -75.3907 11 -75.3907 12 -75.3907 13 -75.3095 14 -75.3096 15 -75.3095 16 -75.3096 17 -75.3218 18 -75.3219 19 -75.3218 20 -75.3219 21 -75.3565 22 -75.3565 23 -75.3565 24 -75.3565 25 -75.2489 26 -75.2490 27 -75.2489 28 -75.2490 29 -75.0847 30 -75.0847 31 -75.0847 32 -75.0847 33 -75.3113 34 -75.3113 35 -75.3113 36 -75.3113 37 -75.6766 38 -75.6766 39 -75.6766 40 -75.6766 41 -75.3165 42 -75.3165 43 -75.3165 44 -75.3165 45 -75.4189 46 -75.4189 47 -75.4189 48 -75.4189 49 -38.8386 50 -38.8387 51 -38.8386 52 -38.8387 53 -38.7885 54 -38.7887 55 -38.7885 56 -38.7887 57 -38.5808 58 -38.5808 59 -38.5808 60 -38.5808 61 -38.7198 62 -38.7197 63 -38.7198 64 -38.7197 65 -38.9610 66 -38.9610 67 -38.9610 68 -38.9610 69 -38.9162 70 -38.9161 71 -38.9162 72 -38.9161 73 -39.0971 74 -39.0972 75 -39.0971 76 -39.0972 77 -38.8800 78 -38.8801 79 -38.8800 80 -38.8801 81 -38.7339 82 -38.7340 83 -38.7339 84 -38.7340 85 -38.8898 86 -38.8900 87 -38.8898 88 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-.355E-14 -.384E-11 -.473E-11 0.208E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 -1.89107 -0.00000 11.94529 0.000000 0.000000 -0.000000 4.02721 3.15989 5.95389 -0.000000 -0.028801 -0.000000 7.10888 0.42948 17.88042 0.000000 0.028801 0.000000 8.18372 3.20793 2.90947 -0.007164 -0.042276 0.050725 9.81618 3.20793 8.96079 0.007164 -0.042276 -0.050725 2.95236 0.38145 20.92484 0.007164 0.042276 -0.050725 1.31991 0.38145 14.87352 -0.007164 0.042276 0.050725 2.20514 0.68115 3.23999 0.005107 0.030615 -0.021593 5.84927 0.68115 8.66778 -0.005107 0.030615 0.021593 8.93094 2.90822 20.59432 -0.005107 -0.030615 0.021593 5.28681 2.90822 15.16653 0.005107 -0.030615 -0.021593 9.21023 3.16014 3.97638 0.031930 0.035369 -0.007640 8.78967 3.16014 7.89388 -0.031930 0.035369 0.007640 1.92585 0.42924 19.85794 -0.031930 -0.035369 0.007640 2.34641 0.42924 15.94043 0.031930 -0.035369 -0.007640 8.81955 3.52459 1.58770 -0.000678 0.012212 0.006154 9.18035 3.52459 10.28257 0.000678 0.012212 -0.006154 2.31653 0.06478 22.24662 0.000678 -0.012212 -0.006154 1.95573 0.06478 13.55175 -0.000678 -0.012212 0.006154 7.50028 1.88502 2.79600 -0.021402 -0.033561 -0.036237 10.49962 1.88502 9.07426 0.021402 -0.033561 0.036237 3.63580 1.70435 21.03832 0.021402 0.033561 0.036237 0.63646 1.70435 14.76005 -0.021402 0.033561 -0.036237 10.66852 1.58286 1.06206 0.020077 0.018145 0.030068 7.33138 1.58286 10.80820 -0.020077 0.018145 -0.030068 0.46756 2.00652 22.77225 -0.020077 -0.018145 -0.030068 3.80470 2.00652 13.02611 0.020077 -0.018145 0.030068 5.06325 2.35648 1.63379 0.004135 -0.005911 0.037058 2.99116 2.35648 10.27398 -0.004135 -0.005911 -0.037058 6.07283 1.23289 22.20052 -0.004135 0.005911 -0.037058 8.14492 1.23289 13.56033 0.004135 0.005911 0.037058 7.97750 0.39118 0.47560 -0.027242 -0.013396 -0.034347 0.07692 0.39118 11.43217 0.027242 -0.013396 0.034347 3.15859 3.19819 23.35871 0.027242 0.013396 0.034347 11.05917 3.19819 12.40214 -0.027242 0.013396 -0.034347 7.69629 1.06746 6.66496 0.019616 0.024730 0.035001 10.30361 1.06746 5.20530 -0.019616 0.024730 -0.035001 3.43979 2.52192 17.16936 -0.019616 -0.024730 -0.035001 0.83247 2.52192 18.62901 0.019616 -0.024730 0.035001 2.72554 1.76142 6.72737 -0.027844 0.005171 -0.011443 5.32887 1.76142 5.18040 0.027844 0.005171 0.011443 8.41054 1.82795 17.10694 0.027844 -0.005171 0.011443 5.80721 1.82795 18.65391 -0.027844 -0.005171 -0.011443 12.79128 3.16932 4.23229 0.007907 -0.010456 -0.021936 5.20862 3.16932 7.63797 -0.007907 -0.010456 0.021936 -1.65519 0.42005 19.60202 -0.007907 0.010456 0.021936 5.92746 0.42005 16.19635 0.007907 0.010456 -0.021936 11.19420 1.35328 1.86460 0.016619 -0.022285 -0.014448 6.80570 1.35328 10.00566 -0.016619 -0.022285 0.014448 -0.05812 2.23609 21.96971 -0.016619 0.022285 0.014448 4.33038 2.23609 13.82865 0.016619 0.022285 -0.014448 10.06108 2.32643 1.29474 -0.032307 0.021284 -0.039886 7.93882 2.32643 10.57552 0.032307 0.021284 0.039886 1.07500 1.26295 22.53957 0.032307 -0.021284 0.039886 3.19726 1.26295 13.25879 -0.032307 -0.021284 -0.039886 4.57515 1.49833 1.57316 -0.036710 -0.000899 -0.024480 3.47926 1.49833 10.33461 0.036710 -0.000899 0.024480 6.56093 2.09104 22.26115 0.036710 0.000899 0.024480 7.65682 2.09104 13.49970 -0.036710 0.000899 -0.024480 5.88394 2.16952 2.14641 -0.008878 0.019600 0.000938 2.17047 2.16952 9.76137 0.008878 0.019600 -0.000938 5.25214 1.41985 21.68790 0.008878 -0.019600 -0.000938 8.96561 1.41985 14.07294 -0.008878 -0.019600 0.000938 7.71452 0.98126 1.21547 -0.017815 -0.001820 -0.014721 0.33989 0.98126 10.69231 0.017815 -0.001820 0.014721 3.42156 2.60811 22.61884 0.017815 0.001820 0.014721 10.79619 2.60811 13.14200 -0.017815 0.001820 -0.014721 3.43042 0.23851 23.76852 0.019547 0.034658 0.031317 0.84184 0.23851 12.02985 -0.019547 0.034658 -0.031317 7.70566 3.35087 0.06580 -0.019547 -0.034658 -0.031317 10.29424 3.35087 11.80446 0.019547 -0.034658 0.031317 7.08328 0.72017 7.36200 -0.018410 -0.041148 0.013115 0.97113 0.72017 4.54578 0.018410 -0.041148 -0.013115 4.05280 2.86921 16.47231 0.018410 0.041148 -0.013115 10.16495 2.86921 19.28854 -0.018410 0.041148 0.013115 8.12531 1.85882 7.09757 0.004008 -0.003188 -0.031309 9.87459 1.85882 4.77269 -0.004008 -0.003188 0.031309 3.01077 1.73055 16.73674 -0.004008 0.003188 0.031309 1.26150 1.73055 19.06163 0.004008 0.003188 -0.031309 3.06832 0.95646 7.18967 -0.026262 0.008183 -0.008665 4.98609 0.95646 4.71811 0.026262 0.008183 0.008665 8.06776 2.63291 16.64465 0.026262 -0.008183 0.008665 6.14999 2.63291 19.11620 -0.026262 -0.008183 -0.008665 1.85481 1.53645 6.32522 0.006010 -0.002350 -0.022678 6.19961 1.53645 5.58256 -0.006010 -0.002350 0.022678 9.28128 2.05293 17.50909 -0.006010 0.002350 0.022678 4.93647 2.05293 18.25176 0.006010 0.002350 -0.022678 2.72290 2.34708 3.74153 0.007551 0.031400 -0.006115 5.33152 2.34708 8.16625 -0.007551 0.031400 0.006115 8.41319 1.24229 20.09278 -0.007551 -0.031400 0.006115 5.80457 1.24229 15.66806 0.007551 -0.031400 -0.006115 7.75771 0.36761 3.65988 0.005194 -0.010449 -0.000516 0.29670 0.36761 8.24790 -0.005194 -0.010449 0.000516 3.37837 3.22176 20.17443 -0.005194 0.010449 0.000516 10.83938 3.22176 15.58642 0.005194 0.010449 -0.000516 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5619614391 eV energy without entropy= -511.5619614391 energy(sigma->0) = -511.56196144 d Force = 0.1585319E-02[-0.291E-03, 0.346E-02] d Energy = 0.2157100E-02-0.572E-03 d Force =-0.1003141E+01[-0.101E+01,-0.995E+00] d Ewald = 0.2797720E+01-0.380E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1106354E-02 (-0.1319977E-01) number of electron 319.9999998 magnetization augmentation part 24.5143930 magnetization free energy = -0.505719499316E+03 energy without entropy= -0.505719499316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6857561E-05 (-0.2448533E-03) number of electron 319.9999998 magnetization augmentation part 24.5197738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1962 1.1962 free energy = -0.505719492458E+03 energy without entropy= -0.505719492458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.4452835E-04 (-0.1076070E-04) number of electron 319.9999998 magnetization augmentation part 24.5197738 magnetization free energy = -0.505719447930E+03 energy without entropy= -0.505719447930E+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 -38.9201 2 -38.9201 3 -39.2394 4 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88 -38.8896 89 -38.9937 90 -38.9937 91 -38.9937 92 -38.9937 93 -38.9032 94 -38.9032 95 -38.9032 96 -38.9032 E-fermi : -1.2404 XC(G=0): -8.3680 alpha+bet : -6.8340 Fermi energy: -1.2403890697 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1071 2.00000 2 -24.1059 2.00000 3 -24.1047 2.00000 4 -24.1035 2.00000 5 -20.5826 2.00000 6 -20.5738 2.00000 7 -20.4022 2.00000 8 -20.3630 2.00000 9 -20.2888 2.00000 10 -20.2595 2.00000 11 -20.1564 2.00000 12 -20.1548 2.00000 13 -20.1341 2.00000 14 -20.1259 2.00000 15 -20.1106 2.00000 16 -20.1106 2.00000 17 -20.0516 2.00000 18 -20.0465 2.00000 19 -20.0252 2.00000 20 -19.9810 2.00000 21 -19.9777 2.00000 22 -19.9604 2.00000 23 -19.9506 2.00000 24 -19.9144 2.00000 25 -19.8978 2.00000 26 -19.8955 2.00000 27 -19.8103 2.00000 28 -19.8000 2.00000 29 -19.7795 2.00000 30 -19.7736 2.00000 31 -19.7653 2.00000 32 -19.7503 2.00000 33 -19.7076 2.00000 34 -19.6939 2.00000 35 -19.6894 2.00000 36 -19.6865 2.00000 37 -19.6419 2.00000 38 -19.6208 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8.7134 0.00000 194 8.7555 0.00000 195 9.0447 0.00000 196 9.0507 0.00000 197 9.0664 0.00000 198 9.2143 0.00000 199 9.2275 0.00000 200 9.2434 0.00000 201 9.2757 0.00000 202 9.3990 0.00000 203 9.4676 0.00000 204 9.5601 0.00000 205 9.5713 0.00000 206 9.6394 0.00000 207 9.6519 0.00000 208 9.6982 0.00000 209 9.8371 0.00000 210 9.8525 0.00000 211 9.8813 0.00000 212 9.8952 0.00000 213 10.1992 0.00000 214 10.3006 0.00000 215 10.3635 0.00000 216 10.3773 0.00000 217 10.4187 0.00000 218 10.4903 0.00000 219 10.5057 0.00000 220 10.6196 0.00000 221 10.6905 0.00000 222 10.7041 0.00000 223 10.7477 0.00000 224 10.7519 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.1014 2.00000 2 -24.1005 2.00000 3 -24.0997 2.00000 4 -24.0982 2.00000 5 -20.5598 2.00000 6 -20.5575 2.00000 7 -20.4274 2.00000 8 -20.4118 2.00000 9 -20.3082 2.00000 10 -20.2991 2.00000 11 -20.2546 2.00000 12 -20.2226 2.00000 13 -20.1910 2.00000 14 -20.1383 2.00000 15 -20.1273 2.00000 16 -20.1025 2.00000 17 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-0.014065 0.019176 5.80408 1.24206 15.66522 0.004772 -0.014065 -0.019176 7.75634 0.36791 3.65996 0.003824 -0.015285 -0.001346 0.29650 0.36791 8.24626 -0.003824 -0.015285 0.001346 3.37791 3.22203 20.17100 -0.003824 0.015285 0.001346 10.83774 3.22203 15.58470 0.003824 0.015285 -0.001346 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5637950215 eV energy without entropy= -511.5637950215 energy(sigma->0) = -511.56379502 d Force = 0.1625998E-02[ 0.142E-02, 0.184E-02] d Energy = 0.1833582E-02-0.208E-03 d Force = 0.1294254E+00[ 0.130E+00, 0.129E+00] d Ewald = 0.1299275E+01-0.117E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001834 1 .order -0.001846 -0.002078 -0.001615 (g-gl).g = 0.638E-02 g.g = 0.736E-02 gl.gl = 0.103E-01 g(Force) = 0.695E-02 g(Stress)= 0.407E-03 ortho = 0.189E-03 gamma = 0.61815 trial = 0.27780 opt step = 1.11118 (harmonic = 1.24872) maximal distance =0.00603904 next E = -511.566631 (d E = -0.00467) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6081210E-02 (-0.1182084E+00) number of electron 320.0000000 magnetization augmentation part 24.5094357 magnetization free energy = -0.505713411248E+03 energy without entropy= -0.505713411248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2012788E-03 (-0.2144639E-02) number of electron 320.0000000 magnetization augmentation part 24.5255892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2247 1.2247 free energy = -0.505713209970E+03 energy without entropy= -0.505713209970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4373561E-03 (-0.1103060E-03) number of electron 320.0000000 magnetization augmentation part 24.5290023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4215 1.0772 1.7657 free energy = -0.505712772613E+03 energy without entropy= -0.505712772613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.8775046E-04 (-0.2988488E-04) number of electron 320.0000000 magnetization augmentation part 24.5290023 magnetization free energy = -0.505712684863E+03 energy without entropy= -0.505712684863E+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 -38.9049 2 -38.9049 3 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0.144E-14 0.115E-13 0.000E+00 0.219E-11 0.120E-11 -.370E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 -1.88696 -0.00000 11.93723 -0.000000 -0.000000 -0.000000 4.02407 3.16032 5.95076 -0.000000 -0.024693 -0.000000 7.10467 0.43132 17.87014 0.000000 0.024693 0.000000 8.17570 3.20844 2.91149 -0.006110 0.027262 -0.100974 9.80756 3.20844 8.95433 0.006110 0.027262 0.100974 2.95305 0.38320 20.90941 0.006110 -0.027262 0.100974 1.32118 0.38320 14.86658 -0.006110 -0.027262 -0.100974 2.20289 0.68120 3.23624 -0.020462 0.011949 0.020188 5.84526 0.68120 8.66528 0.020462 0.011949 -0.020188 8.92585 2.91044 20.58466 0.020462 -0.011949 -0.020188 5.28349 2.91044 15.15562 -0.020462 -0.011949 0.020188 9.20339 3.16429 3.97450 0.061591 0.007071 0.068150 8.77987 3.16429 7.89131 -0.061591 0.007071 -0.068150 1.92535 0.42735 19.84640 -0.061591 -0.007071 -0.068150 2.34888 0.42735 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11.79680 -0.061462 -0.020670 -0.026996 7.07848 0.71634 7.36281 0.019123 0.001391 -0.035118 0.96967 0.71634 4.53871 -0.019123 0.001391 0.035118 4.05026 2.87530 16.45809 -0.019123 -0.001391 0.035118 10.15908 2.87530 19.28219 0.019123 -0.001391 -0.035118 8.11813 1.85679 7.09208 0.029579 0.073464 0.012075 9.86512 1.85679 4.77373 -0.029579 0.073464 -0.012075 3.01061 1.73485 16.72882 -0.029579 -0.073464 -0.012075 1.26362 1.73485 19.04717 0.029579 -0.073464 0.012075 3.06262 0.96022 7.18535 -0.029299 0.007944 -0.012527 4.98553 0.96022 4.71617 0.029299 0.007944 0.012527 8.06612 2.63142 16.63555 0.029299 -0.007944 0.012527 6.14322 2.63142 19.10473 -0.029299 -0.007944 -0.012527 1.85160 1.53746 6.31543 -0.014354 -0.009327 -0.032480 6.19655 1.53746 5.58610 0.014354 -0.009327 0.032480 9.27715 2.05418 17.50547 0.014354 0.009327 0.032480 4.93219 2.05418 18.23481 -0.014354 0.009327 -0.032480 2.72202 2.35026 3.73733 -0.003802 -0.038620 -0.059846 5.32613 2.35026 8.16419 0.003802 -0.038620 0.059846 8.40673 1.24138 20.08357 0.003802 0.038620 0.059846 5.80261 1.24138 15.65671 -0.003802 0.038620 -0.059846 7.75223 0.36878 3.66018 0.000074 -0.032241 -0.003135 0.29592 0.36878 8.24135 -0.000074 -0.032241 0.003135 3.37651 3.22285 20.16072 -0.000074 0.032241 0.003135 10.83283 3.22285 15.57956 0.000074 0.032241 -0.003135 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5658812373 eV energy without entropy= -511.5658812373 energy(sigma->0) = -511.56588124 d Force = 0.1884486E-02[-0.479E-03, 0.425E-02] d Energy = 0.2086216E-02-0.202E-03 d Force = 0.3960923E+00[ 0.402E+00, 0.390E+00] d Ewald = 0.3911763E+01-0.352E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2020157E-03 (-0.4659131E-02) number of electron 320.0000000 magnetization augmentation part 24.5244765 magnetization free energy = -0.505712570598E+03 energy without entropy= -0.505712570598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1913968E-04 (-0.8189205E-04) number of electron 320.0000000 magnetization augmentation part 24.5244765 magnetization free energy = -0.505712589737E+03 energy without entropy= -0.505712589737E+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 -38.9024 2 -38.9024 3 -39.2372 4 -39.2372 5 -95.6988 6 -95.6988 7 -95.6988 8 -95.6988 9 -75.3779 10 -75.3779 11 -75.3779 12 -75.3779 13 -75.3096 14 -75.3096 15 -75.3096 16 -75.3096 17 -75.2892 18 -75.2893 19 -75.2892 20 -75.2893 21 -75.3550 22 -75.3550 23 -75.3550 24 -75.3550 25 -75.2384 26 -75.2385 27 -75.2384 28 -75.2385 29 -75.0793 30 -75.0794 31 -75.0793 32 -75.0794 33 -75.3026 34 -75.3026 35 -75.3026 36 -75.3026 37 -75.6865 38 -75.6865 39 -75.6865 40 -75.6865 41 -75.3141 42 -75.3141 43 -75.3141 44 -75.3141 45 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interactions contributing to vdW energy: 2863124 Edisp (eV): -5.85424 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 463.79567 463.79567 463.79567 Ewald -3709.60922 -3138.08516 -3774.32359 -0.00001 0.00003 998.37128 Hartree 2558.44277 2800.19098 2566.91707 -0.00000 0.00000 403.13228 E(xc) -1474.68438 -1472.11592 -1475.08578 0.00033 0.00008 3.54847 Local -3357.39742 -4087.84002 -3321.94119 0.00260 -0.00008 -1244.35799 n-local -851.08569 -853.14153 -854.03167 -0.00080 0.00026 3.75798 augment 215.14892 210.03168 216.45987 -0.00085 0.00005 -10.05327 Kinetic 6163.85936 6086.15193 6187.10239 -0.00021 0.00014 -153.78789 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.08822 -7.91257 -8.24560 0.00000 -0.00000 0.24994 ------------------------------------------------------------------------------------- Total 0.38179 1.07505 0.64716 0.00000 0.00000 0.86080 in 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-.364E+02 0.547E+01 0.461E+02 0.410E+02 -.500E+00 -.643E+01 -.455E+01 0.546E-04 0.474E-03 -.181E-02 -.495E+01 0.397E+02 -.364E+02 0.547E+01 -.461E+02 0.410E+02 -.500E+00 0.643E+01 -.455E+01 0.545E-04 -.474E-03 -.181E-02 0.495E+01 0.397E+02 0.364E+02 -.547E+01 -.461E+02 -.410E+02 0.500E+00 0.643E+01 0.455E+01 -.546E-04 -.474E-03 0.181E-02 ----------------------------------------------------------------------------------------------- -.129E-10 0.154E-10 0.527E-10 0.203E-12 -.639E-13 -.107E-12 0.169E-13 0.888E-15 -.266E-14 0.738E-11 -.630E-11 -.708E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.88613 -0.00000 11.93633 0.000000 0.000000 -0.000000 4.02386 3.16041 5.95055 -0.000000 -0.023562 -0.000000 7.10465 0.43164 17.86927 0.000000 0.023562 0.000000 8.17479 3.20868 2.91175 -0.000376 0.029952 -0.097561 9.80678 3.20868 8.95414 0.000376 0.029952 0.097561 2.95372 0.38337 20.90807 0.000376 -0.029952 0.097561 1.32173 0.38337 14.86569 -0.000376 -0.029952 -0.097561 2.20264 0.68126 3.23591 -0.021736 0.007854 0.022256 5.84507 0.68126 8.66520 0.021736 0.007854 -0.022256 8.92587 2.91079 20.58392 0.021736 -0.007854 -0.022256 5.28344 2.91079 15.15463 -0.021736 -0.007854 0.022256 9.20286 3.16496 3.97474 0.053490 0.004377 0.062139 8.77870 3.16496 7.89116 -0.053490 0.004377 -0.062139 1.92565 0.42709 19.84509 -0.053490 -0.004377 -0.062139 2.34981 0.42709 15.92867 0.053490 -0.004377 0.062139 8.80977 3.52785 1.58878 0.001290 -0.015545 0.011170 9.17180 3.52785 10.27711 -0.001290 -0.015545 -0.011170 2.31874 0.06420 22.23105 -0.001290 0.015545 -0.011170 1.95671 0.06420 13.54271 0.001290 0.015545 0.011170 7.49255 1.88571 2.79572 -0.019211 -0.036016 -0.002201 10.48901 1.88571 9.07017 0.019211 -0.036016 0.002201 3.63596 1.70635 21.02411 0.019211 0.036016 0.002201 0.63950 1.70635 14.74965 -0.019211 0.036016 -0.002201 10.65465 1.58270 1.06188 -0.010781 0.033289 -0.014218 7.32691 1.58270 10.80402 0.010781 0.033289 0.014218 0.47385 2.00935 22.75795 0.010781 -0.033289 0.014218 3.80160 2.00935 13.01581 -0.010781 -0.033289 -0.014218 5.05351 2.35983 1.63481 -0.078050 -0.012078 -0.006542 2.99421 2.35983 10.26630 0.078050 -0.012078 0.006542 6.07500 1.23222 22.18501 0.078050 0.012078 0.006542 8.13430 1.23222 13.55353 -0.078050 0.012078 -0.006542 7.96619 0.39122 0.47534 0.054761 -0.000193 0.022553 0.08152 0.39122 11.42577 -0.054761 -0.000193 -0.022553 3.16232 3.20083 23.34449 -0.054761 0.000193 -0.022553 11.04699 3.20083 12.39405 0.054761 0.000193 0.022553 7.68695 1.06795 6.66194 -0.042996 -0.090948 0.035609 10.29462 1.06795 5.20395 0.042996 -0.090948 -0.035609 3.44156 2.52410 17.15788 0.042996 0.090948 -0.035609 0.83389 2.52410 18.61588 -0.042996 0.090948 0.035609 2.72022 1.76381 6.71896 -0.007348 0.008858 0.007183 5.32749 1.76381 5.18214 0.007348 0.008858 -0.007183 8.40829 1.82825 17.10086 0.007348 -0.008858 -0.007183 5.80102 1.82825 18.63768 -0.007348 -0.008858 0.007183 12.77947 3.17006 4.23021 0.022377 0.078005 0.027832 5.20210 3.17006 7.63568 -0.022377 0.078005 -0.027832 -1.65096 0.42199 19.58962 -0.022377 -0.078005 -0.027832 5.92641 0.42199 16.18414 0.022377 -0.078005 0.027832 11.18138 1.35385 1.86262 0.032776 -0.020066 0.024563 6.80019 1.35385 10.00327 -0.032776 -0.020066 -0.024563 -0.05287 2.23821 21.95721 -0.032776 0.020066 -0.024563 4.32832 2.23821 13.81655 0.032776 0.020066 0.024563 10.04810 2.32866 1.29081 -0.020821 0.014250 -0.024710 7.93347 2.32866 10.57508 0.020821 0.014250 0.024710 1.08041 1.26339 22.52901 0.020821 -0.014250 0.024710 3.19504 1.26339 13.24475 -0.020821 -0.014250 -0.024710 4.56508 1.50094 1.57013 -0.008757 0.022842 -0.009355 3.48264 1.50094 10.33097 0.008757 0.022842 0.009355 6.56343 2.09112 22.24969 0.008757 -0.022842 0.009355 7.64587 2.09112 13.48885 -0.008757 -0.022842 -0.009355 5.87344 2.17370 2.14537 0.043094 -0.007935 0.039217 2.17428 2.17370 9.75574 -0.043094 -0.007935 -0.039217 5.25507 1.41836 21.67445 -0.043094 0.007935 -0.039217 8.95423 1.41836 14.06409 0.043094 0.007935 0.039217 7.70641 0.98214 1.21533 -0.027933 0.002615 -0.012219 0.34130 0.98214 10.68578 0.027933 0.002615 0.012219 3.42210 2.60992 22.60450 0.027933 -0.002615 0.012219 10.78721 2.60992 13.13404 -0.027933 -0.002615 -0.012219 3.43110 0.24195 23.75010 -0.058402 0.020608 -0.025061 0.84435 0.24195 12.02366 0.058402 0.020608 0.025061 7.69741 3.35010 0.06972 0.058402 -0.020608 0.025061 10.28416 3.35010 11.79617 -0.058402 -0.020608 -0.025061 7.07817 0.71584 7.36315 0.016834 0.003138 -0.032544 0.96954 0.71584 4.53796 -0.016834 0.003138 0.032544 4.05034 2.87621 16.45668 -0.016834 -0.003138 0.032544 10.15897 2.87621 19.28186 0.016834 -0.003138 -0.032544 8.11754 1.85677 7.09171 0.026620 0.071679 0.012756 9.86403 1.85677 4.77418 -0.026620 0.071679 -0.012756 3.01097 1.73528 16.72811 -0.026620 -0.071679 -0.012756 1.26448 1.73528 19.04565 0.026620 -0.071679 0.012756 3.06199 0.96078 7.18495 -0.028500 0.005960 -0.011851 4.98572 0.96078 4.71616 0.028500 0.005960 0.011851 8.06652 2.63127 16.63488 0.028500 -0.005960 0.011851 6.14279 2.63127 19.10367 -0.028500 -0.005960 -0.011851 1.85131 1.53762 6.31418 -0.011930 -0.008703 -0.031313 6.19641 1.53762 5.58693 0.011930 -0.008703 0.031313 9.27720 2.05444 17.50564 0.011930 0.008703 0.031313 4.93210 2.05444 18.23290 -0.011930 0.008703 -0.031313 2.72202 2.35065 3.73674 -0.002836 -0.033021 -0.056454 5.32569 2.35065 8.16437 0.002836 -0.033021 0.056454 8.40649 1.24140 20.08308 0.002836 0.033021 0.056454 5.80282 1.24140 15.65546 -0.002836 0.033021 -0.056454 7.75170 0.36887 3.66047 -0.000601 -0.028784 -0.007595 0.29602 0.36887 8.24063 0.000601 -0.028784 0.007595 3.37681 3.22319 20.15935 0.000601 0.028784 0.007595 10.83249 3.22319 15.57919 -0.000601 0.028784 -0.007595 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5668321207 eV energy without entropy= -511.5668321207 energy(sigma->0) = -511.56683212 d Force = 0.8481132E-03[ 0.824E-03, 0.872E-03] d Energy = 0.9508834E-03-0.103E-03 d Force = 0.7381086E+00[ 0.738E+00, 0.738E+00] d Ewald = 0.1201163E+01-0.463E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000951 1 .order -0.000955 -0.000968 -0.000941 (g-gl).g = 0.199E-01 g.g = 0.190E-01 gl.gl = 0.736E-02 g(Force) = 0.172E-01 g(Stress)= 0.176E-02 ortho =-0.586E-03 gamma = 2.70918 trial = 0.05568 opt step = 0.22274 (harmonic = 1.96483) maximal distance =0.00362860 next E = -511.582963 (d E = -0.01708) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.8069702E-03 (-0.4168066E-01) number of electron 320.0000000 magnetization augmentation part 24.5189995 magnetization free energy = -0.505711763628E+03 energy without entropy= -0.505711763628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1108477E-03 (-0.7199126E-03) number of electron 320.0000000 magnetization augmentation part 24.5247358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 1.1474 free energy = -0.505711874475E+03 energy without entropy= -0.505711874475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1740775E-03 (-0.2581452E-04) number of electron 320.0000000 magnetization augmentation part 24.5253049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 1.0990 1.9952 free energy = -0.505711700398E+03 energy without entropy= -0.505711700398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3486580E-04 (-0.1516587E-04) number of electron 320.0000000 magnetization augmentation part 24.5253049 magnetization free energy = -0.505711665532E+03 energy without entropy= -0.505711665532E+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 -38.8951 2 -38.8952 3 -39.2347 4 -39.2347 5 -95.7010 6 -95.7010 7 -95.7010 8 -95.7010 9 -75.3785 10 -75.3785 11 -75.3785 12 -75.3785 13 -75.3066 14 -75.3066 15 -75.3066 16 -75.3066 17 -75.2898 18 -75.2898 19 -75.2898 20 -75.2898 21 -75.3567 22 -75.3568 23 -75.3567 24 -75.3568 25 -75.2342 26 -75.2342 27 -75.2342 28 -75.2342 29 -75.0777 30 -75.0777 31 -75.0777 32 -75.0777 33 -75.3012 34 -75.3012 35 -75.3012 36 -75.3012 37 -75.6859 38 -75.6859 39 -75.6859 40 -75.6859 41 -75.3105 42 -75.3105 43 -75.3105 44 -75.3105 45 -75.4209 46 -75.4209 47 -75.4209 48 -75.4209 49 -38.8357 50 -38.8357 51 -38.8357 52 -38.8357 53 -38.7653 54 -38.7654 55 -38.7653 56 -38.7654 57 -38.5567 58 -38.5568 59 -38.5567 60 -38.5568 61 -38.7334 62 -38.7333 63 -38.7334 64 -38.7333 65 -38.9573 66 -38.9573 67 -38.9573 68 -38.9573 69 -38.9221 70 -38.9221 71 -38.9221 72 -38.9221 73 -39.0746 74 -39.0747 75 -39.0746 76 -39.0747 77 -38.9147 78 -38.9148 79 -38.9147 80 -38.9148 81 -38.7355 82 -38.7355 83 -38.7355 84 -38.7355 85 -38.8766 86 -38.8768 87 -38.8766 88 -38.8768 89 -39.0070 90 -39.0070 91 -39.0070 92 -39.0070 93 -38.9067 94 -38.9066 95 -38.9067 96 -38.9066 E-fermi : -1.2264 XC(G=0): -8.3732 alpha+bet : -6.8416 Fermi energy: -1.2264168916 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0981 2.00000 2 -24.0968 2.00000 3 -24.0956 2.00000 4 -24.0944 2.00000 5 -20.5856 2.00000 6 -20.5775 2.00000 7 -20.4011 2.00000 8 -20.3657 2.00000 9 -20.2856 2.00000 10 -20.2598 2.00000 11 -20.1581 2.00000 12 -20.1567 2.00000 13 -20.1260 2.00000 14 -20.1259 2.00000 15 -20.1104 2.00000 16 -20.1035 2.00000 17 -20.0459 2.00000 18 -20.0406 2.00000 19 -20.0227 2.00000 20 -19.9805 2.00000 21 -19.9738 2.00000 22 -19.9476 2.00000 23 -19.9469 2.00000 24 -19.9070 2.00000 25 -19.8903 2.00000 26 -19.8850 2.00000 27 -19.8020 2.00000 28 -19.7903 2.00000 29 -19.7745 2.00000 30 -19.7701 2.00000 31 -19.7605 2.00000 32 -19.7469 2.00000 33 -19.6918 2.00000 34 -19.6867 2.00000 35 -19.6849 2.00000 36 -19.6810 2.00000 37 -19.6342 2.00000 38 -19.6119 2.00000 39 -19.5952 2.00000 40 -19.5752 2.00000 41 -9.9861 2.00000 42 -9.9509 2.00000 43 -9.9253 2.00000 44 -9.8879 2.00000 45 -8.7328 2.00000 46 -8.7230 2.00000 47 -8.6000 2.00000 48 -8.5805 2.00000 49 -8.5675 2.00000 50 -8.5555 2.00000 51 -8.4983 2.00000 52 -8.4931 2.00000 53 -8.3985 2.00000 54 -8.3854 2.00000 55 -8.3446 2.00000 56 -8.2989 2.00000 57 -8.2758 2.00000 58 -8.2635 2.00000 59 -8.1999 2.00000 60 -8.1521 2.00000 61 -7.9982 2.00000 62 -7.9888 2.00000 63 -7.9779 2.00000 64 -7.9222 2.00000 65 -7.8476 2.00000 66 -7.8261 2.00000 67 -7.8172 2.00000 68 -7.8044 2.00000 69 -7.2233 2.00000 70 -7.2100 2.00000 71 -7.1711 2.00000 72 -7.1707 2.00000 73 -7.0016 2.00000 74 -6.9325 2.00000 75 -6.7854 2.00000 76 -6.6876 2.00000 77 -6.5670 2.00000 78 -6.5382 2.00000 79 -6.4292 2.00000 80 -6.4224 2.00000 81 -5.9375 2.00000 82 -5.9356 2.00000 83 -5.8856 2.00000 84 -5.8642 2.00000 85 -5.4428 2.00000 86 -5.4267 2.00000 87 -5.2654 2.00000 88 -5.2404 2.00000 89 -5.0420 2.00000 90 -5.0366 2.00000 91 -4.8693 2.00000 92 -4.7939 2.00000 93 -4.7649 2.00000 94 -4.7469 2.00000 95 -4.6952 2.00000 96 -4.6894 2.00000 97 -4.6181 2.00000 98 -4.6072 2.00000 99 -4.5713 2.00000 100 -4.4507 2.00000 101 -4.4425 2.00000 102 -4.4033 2.00000 103 -4.3119 2.00000 104 -4.2833 2.00000 105 -3.8456 2.00000 106 -3.7983 2.00000 107 -3.7680 2.00000 108 -3.7675 2.00000 109 -3.7455 2.00000 110 -3.7017 2.00000 111 -3.6944 2.00000 112 -3.6848 2.00000 113 -3.5927 2.00000 114 -3.5671 2.00000 115 -3.5234 2.00000 116 -3.4697 2.00000 117 -3.4154 2.00000 118 -3.4005 2.00000 119 -3.3941 2.00000 120 -3.3832 2.00000 121 -3.3577 2.00000 122 -3.3499 2.00000 123 -3.3335 2.00000 124 -3.3302 2.00000 125 -3.0693 2.00000 126 -3.0680 2.00000 127 -3.0646 2.00000 128 -3.0558 2.00000 129 -2.7959 2.00000 130 -2.7937 2.00000 131 -2.4045 2.00000 132 -2.3944 2.00000 133 -2.3805 2.00000 134 -2.3573 2.00000 135 -2.3412 2.00000 136 -2.3188 2.00000 137 -2.2371 2.00000 138 -2.1971 2.00000 139 -2.1530 2.00000 140 -2.1490 2.00000 141 -2.1385 2.00000 142 -2.0419 2.00000 143 -2.0415 2.00000 144 -1.9720 2.00000 145 -1.7954 2.00000 146 -1.7876 2.00000 147 -1.7774 2.00000 148 -1.7585 2.00000 149 -1.7300 2.00000 150 -1.7231 2.00000 151 -1.7211 2.00000 152 -1.7062 2.00000 153 -1.7020 2.00000 154 -1.6916 2.00000 155 -1.6897 2.00000 156 -1.6783 2.00000 157 -1.6526 2.00000 158 -1.5911 2.00000 159 -1.5220 2.00000 160 -1.4993 2.00000 161 3.9207 0.00000 162 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9.75407 -0.024965 -0.011083 -0.030790 5.25742 1.41798 21.67080 -0.024965 0.011083 -0.030790 8.95177 1.41798 14.06253 0.024965 0.011083 0.030790 7.70370 0.98254 1.21575 -0.028966 0.004676 -0.008768 0.34272 0.98254 10.68411 0.028966 0.004676 0.008768 3.42410 2.61076 22.60084 0.028966 -0.004676 0.008768 10.78509 2.61076 13.13248 -0.028966 -0.004676 -0.008768 3.43261 0.24336 23.74476 -0.049798 0.020691 -0.019189 0.84651 0.24336 12.02230 0.049798 0.020691 0.019189 7.69519 3.34994 0.07183 0.049798 -0.020691 0.019189 10.28130 3.34994 11.79429 -0.049798 -0.020691 -0.019189 7.07724 0.71436 7.36415 0.009871 0.006576 -0.024217 0.96918 0.71436 4.53571 -0.009871 0.006576 0.024217 4.05056 2.87894 16.45244 -0.009871 -0.006576 0.024217 10.15863 2.87894 19.28088 0.009871 -0.006576 -0.024217 8.11575 1.85670 7.09060 0.015832 0.062978 0.012876 9.86074 1.85670 4.77552 -0.015832 0.062978 -0.012876 3.01205 1.73660 16.72599 -0.015832 -0.062978 -0.012876 1.26707 1.73660 19.04107 0.015832 -0.062978 0.012876 3.06011 0.96246 7.18374 -0.027990 0.003531 -0.011781 4.98631 0.96246 4.71612 0.027990 0.003531 0.011781 8.06769 2.63084 16.63285 0.027990 -0.003531 0.011781 6.14150 2.63084 19.10047 -0.027990 -0.003531 -0.011781 1.85044 1.53809 6.31044 -0.007691 -0.008461 -0.029591 6.19598 1.53809 5.58942 0.007691 -0.008461 0.029591 9.27736 2.05520 17.50615 0.007691 0.008461 0.029591 4.93183 2.05520 18.22717 -0.007691 0.008461 -0.029591 2.72204 2.35185 3.73497 0.000167 -0.013629 -0.044088 5.32438 2.35185 8.16489 -0.000167 -0.013629 0.044088 8.40577 1.24145 20.08162 -0.000167 0.013629 0.044088 5.80342 1.24145 15.65170 0.000167 0.013629 -0.044088 7.75009 0.36912 3.66136 -0.002639 -0.019404 -0.018498 0.29633 0.36912 8.23850 0.002639 -0.019404 0.018498 3.37771 3.22418 20.15523 0.002639 0.019404 0.018498 10.83148 3.22418 15.57810 -0.002639 0.019404 -0.018498 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5690517044 eV energy without entropy= -511.5690517044 energy(sigma->0) = -511.56905170 d Force = 0.2071447E-02[ 0.167E-02, 0.247E-02] d Energy = 0.2219584E-02-0.148E-03 d Force = 0.2215286E+01[ 0.222E+01, 0.221E+01] d Ewald = 0.3606042E+01-0.139E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.4577175E-02 (-0.1677341E+00) number of electron 320.0000001 magnetization augmentation part 24.5093923 magnetization free energy = -0.505707123223E+03 energy without entropy= -0.505707123223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.7792544E-03 (-0.2993458E-02) number of electron 320.0000001 magnetization augmentation part 24.5213883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 1.1090 free energy = -0.505707902477E+03 energy without entropy= -0.505707902477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.5803180E-03 (-0.1003481E-03) number of electron 320.0000001 magnetization augmentation part 24.5226430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4898 1.1275 1.8522 free energy = -0.505707322160E+03 energy without entropy= -0.505707322160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1392570E-03 (-0.4911578E-04) number of electron 320.0000001 magnetization augmentation part 24.5205439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.2630 0.9409 0.9409 free energy = -0.505707182903E+03 energy without entropy= -0.505707182903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2152105E-05 (-0.5943082E-05) number of electron 320.0000001 magnetization augmentation part 24.5205439 magnetization free energy = -0.505707185055E+03 energy without entropy= -0.505707185055E+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 -38.8844 2 -38.8844 3 -39.2274 4 -39.2274 5 -95.6999 6 -95.6999 7 -95.6999 8 -95.6999 9 -75.3767 10 -75.3767 11 -75.3767 12 -75.3767 13 -75.2975 14 -75.2975 15 -75.2975 16 -75.2975 17 -75.2889 18 -75.2889 19 -75.2889 20 -75.2889 21 -75.3599 22 -75.3600 23 -75.3599 24 -75.3600 25 -75.2286 26 -75.2286 27 -75.2286 28 -75.2286 29 -75.0763 30 -75.0763 31 -75.0763 32 -75.0763 33 -75.3005 34 -75.3006 35 -75.3005 36 -75.3006 37 -75.6837 38 -75.6837 39 -75.6837 40 -75.6837 41 -75.3028 42 -75.3028 43 -75.3028 44 -75.3028 45 -75.4183 46 -75.4183 47 -75.4183 48 -75.4183 49 -38.8271 50 -38.8272 51 -38.8271 52 -38.8272 53 -38.7588 54 -38.7589 55 -38.7588 56 -38.7589 57 -38.5566 58 -38.5568 59 -38.5566 60 -38.5568 61 -38.7256 62 -38.7256 63 -38.7256 64 -38.7256 65 -38.9594 66 -38.9594 67 -38.9594 68 -38.9594 69 -38.9149 70 -38.9149 71 -38.9149 72 -38.9149 73 -39.0726 74 -39.0727 75 -39.0726 76 -39.0727 77 -38.9077 78 -38.9078 79 -38.9077 80 -38.9078 81 -38.7327 82 -38.7327 83 -38.7327 84 -38.7327 85 -38.8600 86 -38.8602 87 -38.8600 88 -38.8602 89 -38.9952 90 -38.9952 91 -38.9952 92 -38.9952 93 -38.9130 94 -38.9129 95 -38.9130 96 -38.9129 E-fermi : -1.2188 XC(G=0): -8.3761 alpha+bet : -6.8449 Fermi energy: -1.2187771088 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2.00000 151 -1.7197 2.00000 152 -1.7061 2.00000 153 -1.7016 2.00000 154 -1.6891 2.00000 155 -1.6878 2.00000 156 -1.6766 2.00000 157 -1.6477 2.00000 158 -1.5859 2.00000 159 -1.5185 2.00000 160 -1.4954 2.00000 161 3.9217 0.00000 162 4.3610 0.00000 163 4.3991 0.00000 164 5.2274 0.00000 165 5.8167 0.00000 166 6.4196 0.00000 167 6.8664 0.00000 168 6.9423 0.00000 169 6.9478 0.00000 170 7.1490 0.00000 171 7.1574 0.00000 172 7.2164 0.00000 173 7.2235 0.00000 174 7.2762 0.00000 175 7.3321 0.00000 176 7.3531 0.00000 177 7.4477 0.00000 178 7.4762 0.00000 179 7.6250 0.00000 180 7.8584 0.00000 181 7.8660 0.00000 182 7.9761 0.00000 183 8.0289 0.00000 184 8.0879 0.00000 185 8.2235 0.00000 186 8.2325 0.00000 187 8.3076 0.00000 188 8.4009 0.00000 189 8.5743 0.00000 190 8.6064 0.00000 191 8.6409 0.00000 192 8.7208 0.00000 193 8.7413 0.00000 194 8.7508 0.00000 195 9.0472 0.00000 196 9.0530 0.00000 197 9.0635 0.00000 198 9.2342 0.00000 199 9.2393 0.00000 200 9.2652 0.00000 201 9.2891 0.00000 202 9.4013 0.00000 203 9.4897 0.00000 204 9.5566 0.00000 205 9.5942 0.00000 206 9.6517 0.00000 207 9.6709 0.00000 208 9.7378 0.00000 209 9.8515 0.00000 210 9.8692 0.00000 211 9.8725 0.00000 212 9.8929 0.00000 213 10.2312 0.00000 214 10.3008 0.00000 215 10.3835 0.00000 216 10.3904 0.00000 217 10.4257 0.00000 218 10.4937 0.00000 219 10.5064 0.00000 220 10.6421 0.00000 221 10.6892 0.00000 222 10.7127 0.00000 223 10.7649 0.00000 224 10.7675 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0823 2.00000 2 -24.0814 2.00000 3 -24.0805 2.00000 4 -24.0791 2.00000 5 -20.5601 2.00000 6 -20.5579 2.00000 7 -20.4254 2.00000 8 -20.4111 2.00000 9 -20.2961 2.00000 10 -20.2920 2.00000 11 -20.2509 2.00000 12 -20.2149 2.00000 13 -20.1815 2.00000 14 -20.1303 2.00000 15 -20.1112 2.00000 16 -20.0896 2.00000 17 -20.0709 2.00000 18 -20.0432 2.00000 19 -20.0255 2.00000 20 -20.0087 2.00000 21 -19.9880 2.00000 22 -19.9814 2.00000 23 -19.9560 2.00000 24 -19.8934 2.00000 25 -19.8799 2.00000 26 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2.00000 78 -6.5604 2.00000 79 -6.4888 2.00000 80 -6.4813 2.00000 81 -6.1267 2.00000 82 -6.1233 2.00000 83 -5.9469 2.00000 84 -5.9368 2.00000 85 -5.3891 2.00000 86 -5.3769 2.00000 87 -5.1981 2.00000 88 -5.0802 2.00000 89 -5.0209 2.00000 90 -4.9982 2.00000 91 -4.9335 2.00000 92 -4.9157 2.00000 93 -4.8610 2.00000 94 -4.7785 2.00000 95 -4.6674 2.00000 96 -4.6516 2.00000 97 -4.6283 2.00000 98 -4.5860 2.00000 99 -4.5649 2.00000 100 -4.5243 2.00000 101 -4.4568 2.00000 102 -4.4216 2.00000 103 -4.4030 2.00000 104 -4.3626 2.00000 105 -3.9653 2.00000 106 -3.9363 2.00000 107 -3.8500 2.00000 108 -3.8172 2.00000 109 -3.7989 2.00000 110 -3.7512 2.00000 111 -3.7077 2.00000 112 -3.6966 2.00000 113 -3.6373 2.00000 114 -3.5393 2.00000 115 -3.5326 2.00000 116 -3.4964 2.00000 117 -3.4768 2.00000 118 -3.4457 2.00000 119 -3.4115 2.00000 120 -3.3914 2.00000 121 -3.3732 2.00000 122 -3.3402 2.00000 123 -3.3073 2.00000 124 -3.2870 2.00000 125 -3.1102 2.00000 126 -3.1048 2.00000 127 -2.8683 2.00000 128 -2.8560 2.00000 129 -2.7023 2.00000 130 -2.6829 2.00000 131 -2.4571 2.00000 132 -2.4220 2.00000 133 -2.4137 2.00000 134 -2.3664 2.00000 135 -2.3339 2.00000 136 -2.2976 2.00000 137 -2.2860 2.00000 138 -2.2560 2.00000 139 -2.2141 2.00000 140 -2.1612 2.00000 141 -2.1077 2.00000 142 -2.1017 2.00000 143 -2.0215 2.00000 144 -1.9821 2.00000 145 -1.8885 2.00000 146 -1.8536 2.00000 147 -1.8014 2.00000 148 -1.7885 2.00000 149 -1.7556 2.00000 150 -1.7391 2.00000 151 -1.7312 2.00000 152 -1.7144 2.00000 153 -1.7047 2.00000 154 -1.6842 2.00000 155 -1.6775 2.00000 156 -1.6368 2.00000 157 -1.5977 2.00000 158 -1.5818 2.00000 159 -1.5448 2.00000 160 -1.4547 2.00000 161 4.7339 0.00000 162 4.9970 0.00000 163 5.1823 0.00000 164 5.7416 0.00000 165 6.2242 0.00000 166 6.3712 0.00000 167 6.5291 0.00000 168 6.5475 0.00000 169 6.9053 0.00000 170 6.9122 0.00000 171 6.9597 0.00000 172 7.0441 0.00000 173 7.1747 0.00000 174 7.2569 0.00000 175 7.3690 0.00000 176 7.4328 0.00000 177 7.4993 0.00000 178 7.5261 0.00000 179 7.5969 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-0.000000 0.000000 0.000000 -1.87869 -0.00000 11.92815 -0.000000 0.000000 0.000000 4.02191 3.16119 5.94868 -0.000000 -0.012641 -0.000000 7.10448 0.43460 17.86144 0.000000 0.012641 0.000000 8.16660 3.21084 2.91413 0.045429 0.044206 -0.037905 9.79974 3.21084 8.95245 -0.045429 0.044206 0.037905 2.95980 0.38495 20.89600 -0.045429 -0.044206 0.037905 1.32665 0.38495 14.85767 0.045429 -0.044206 -0.037905 2.20043 0.68180 3.23288 -0.019489 -0.033597 0.038887 5.84340 0.68180 8.66449 0.019489 -0.033597 -0.038887 8.92597 2.91399 20.57725 0.019489 0.033597 -0.038887 5.28300 2.91399 15.14564 -0.019489 0.033597 0.038887 9.19813 3.17106 3.97686 -0.037803 -0.025875 0.008955 8.76820 3.17106 7.88972 0.037803 -0.025875 -0.008955 1.92826 0.42473 19.83327 0.037803 0.025875 -0.008955 2.35819 0.42473 15.92040 -0.037803 0.025875 0.008955 8.80061 3.53191 1.59225 0.023568 -0.030525 -0.049495 9.16573 3.53191 10.27432 -0.023568 -0.030525 0.049495 2.32578 0.06388 22.21787 -0.023568 0.030525 0.049495 1.96067 0.06388 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19.27892 -0.003301 -0.014379 -0.008759 8.11217 1.85656 7.08837 -0.004777 0.046907 0.013963 9.85417 1.85656 4.77821 0.004777 0.046907 -0.013963 3.01422 1.73923 16.72176 0.004777 -0.046907 -0.013963 1.27223 1.73923 19.03192 -0.004777 -0.046907 0.013963 3.05635 0.96583 7.18133 -0.026431 -0.002686 -0.011235 4.98747 0.96583 4.71604 0.026431 -0.002686 0.011235 8.07004 2.62996 16.62880 0.026431 0.002686 0.011235 6.13892 2.62996 19.09409 -0.026431 0.002686 -0.011235 1.84871 1.53905 6.30296 0.001227 -0.007486 -0.025571 6.19512 1.53905 5.59440 -0.001227 -0.007486 0.025571 9.27769 2.05674 17.50716 -0.001227 0.007486 0.025571 4.93128 2.05674 18.21572 0.001227 0.007486 -0.025571 2.72207 2.35423 3.73144 0.006248 0.023986 -0.020090 5.32176 2.35423 8.16593 -0.006248 0.023986 0.020090 8.40433 1.24156 20.07869 -0.006248 -0.023986 0.020090 5.80464 1.24156 15.64420 0.006248 -0.023986 -0.020090 7.74688 0.36962 3.66314 -0.006560 -0.000439 -0.040399 0.29694 0.36962 8.23422 0.006560 -0.000439 0.040399 3.37951 3.22617 20.14698 0.006560 0.000439 0.040399 10.82945 3.22617 15.57590 -0.006560 0.000439 -0.040399 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5708845387 eV energy without entropy= -511.5708845387 energy(sigma->0) = -511.57088454 d Force = 0.1860948E-02[ 0.381E-03, 0.334E-02] d Energy = 0.1832834E-02 0.281E-04 d Force = 0.4435042E+01[ 0.444E+01, 0.443E+01] d Ewald = 0.7223511E+01-0.279E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.1483876E-02 (-0.3362612E-02) number of electron 320.0000002 magnetization augmentation part 24.5208404 magnetization free energy = -0.505708666779E+03 energy without entropy= -0.505708666779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.3632658E-04 (-0.6640127E-04) number of electron 320.0000002 magnetization augmentation part 24.5208404 magnetization free energy = -0.505708703105E+03 energy without entropy= -0.505708703105E+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 -38.8853 2 -38.8853 3 -39.2271 4 -39.2271 5 -95.6994 6 -95.6994 7 -95.6994 8 -95.6994 9 -75.3762 10 -75.3762 11 -75.3762 12 -75.3762 13 -75.2983 14 -75.2984 15 -75.2983 16 -75.2984 17 -75.2929 18 -75.2929 19 -75.2929 20 -75.2929 21 -75.3564 22 -75.3565 23 -75.3564 24 -75.3565 25 -75.2296 26 -75.2296 27 -75.2296 28 -75.2296 29 -75.0788 30 -75.0788 31 -75.0788 32 -75.0788 33 -75.3005 34 -75.3005 35 -75.3005 36 -75.3005 37 -75.6836 38 -75.6835 39 -75.6836 40 -75.6835 41 -75.3041 42 -75.3041 43 -75.3041 44 -75.3041 45 -75.4174 46 -75.4174 47 -75.4174 48 -75.4174 49 -38.8237 50 -38.8238 51 -38.8237 52 -38.8238 53 -38.7610 54 -38.7610 55 -38.7610 56 -38.7610 57 -38.5616 58 -38.5617 59 -38.5616 60 -38.5617 61 -38.7233 62 -38.7233 63 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-.464E+02 0.409E+02 -.508E+00 0.646E+01 -.454E+01 0.715E-03 0.602E-03 0.967E-03 0.502E+01 0.400E+02 0.363E+02 -.554E+01 -.464E+02 -.409E+02 0.508E+00 0.646E+01 0.454E+01 -.715E-03 0.602E-03 -.966E-03 ----------------------------------------------------------------------------------------------- 0.107E-10 0.131E-10 0.421E-10 -.212E-12 0.568E-13 0.313E-12 0.161E-13 -.115E-13 -.888E-14 0.120E-10 -.270E-11 -.208E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 -1.87849 -0.00000 11.92874 0.000000 -0.000000 -0.000000 4.02170 3.16119 5.94901 -0.000000 -0.012286 -0.000000 7.10415 0.43485 17.86239 0.000000 0.012286 0.000000 8.16644 3.21133 2.91407 0.030917 0.030441 -0.029133 9.79886 3.21133 8.95322 -0.030917 0.030441 0.029133 2.95942 0.38470 20.89733 -0.030917 -0.030441 0.029133 1.32700 0.38470 14.85817 0.030917 -0.030441 -0.029133 2.20011 0.68158 3.23325 -0.013383 -0.030401 0.031026 5.84329 0.68158 8.66477 0.013383 -0.030401 -0.031026 8.92574 2.91445 20.57815 0.013383 0.030401 -0.031026 5.28256 2.91445 15.14663 -0.013383 0.030401 0.031026 9.19750 3.17122 3.97720 -0.030709 -0.021454 0.005803 8.76780 3.17122 7.89009 0.030709 -0.021454 -0.005803 1.92836 0.42481 19.83419 0.030709 0.021454 -0.005803 2.35806 0.42481 15.92131 -0.030709 0.021454 0.005803 8.80026 3.53194 1.59205 0.024549 -0.025081 -0.048623 9.16504 3.53194 10.27525 -0.024549 -0.025081 0.048623 2.32560 0.06409 22.21935 -0.024549 0.025081 0.048623 1.96082 0.06409 13.53615 0.024549 0.025081 -0.048623 7.48489 1.88638 2.79758 0.011472 0.040596 0.017038 10.48040 1.88638 9.06971 -0.011472 0.040596 -0.017038 3.64096 1.70966 21.01381 -0.011472 -0.040596 -0.017038 0.64545 1.70966 14.74168 0.011472 -0.040596 0.017038 10.64026 1.58394 1.06364 0.008780 0.017270 -0.002680 7.32503 1.58394 10.80365 -0.008780 0.017270 0.002680 0.48559 2.01209 22.74775 -0.008780 -0.017270 0.002680 3.80082 2.01209 13.00775 0.008780 -0.017270 -0.002680 5.04147 2.36388 1.63724 -0.015879 0.003431 0.022811 3.00194 2.36388 10.26077 0.015879 0.003431 -0.022811 6.08439 1.23215 22.17415 0.015879 -0.003431 -0.022811 8.12392 1.23215 13.55062 -0.015879 -0.003431 0.022811 7.95597 0.39137 0.47723 0.001603 0.002271 -0.006951 0.08743 0.39137 11.42078 -0.001603 0.002271 0.006951 3.16988 3.20467 23.33416 -0.001603 -0.002271 0.006951 11.03842 3.20467 12.39061 0.001603 -0.002271 -0.006951 7.67768 1.06623 6.66259 0.032280 -0.037832 0.017548 10.28762 1.06623 5.20470 -0.032280 -0.037832 -0.017548 3.44818 2.52980 17.14880 -0.032280 0.037832 -0.017548 0.83824 2.52980 18.60670 0.032280 0.037832 0.017548 2.71562 1.76722 6.71192 -0.022632 0.005580 0.008531 5.32778 1.76722 5.18609 0.022632 0.005580 -0.008531 8.41024 1.82882 17.09947 0.022632 -0.005580 -0.008531 5.79807 1.82882 18.62530 -0.022632 -0.005580 0.008531 12.76906 3.17363 4.23214 0.013638 -0.004037 0.003813 5.19623 3.17363 7.63515 -0.013638 -0.004037 -0.003813 -1.64321 0.42240 19.57926 -0.013638 0.004037 -0.003813 5.92962 0.42240 16.17624 0.013638 0.004037 0.003813 11.16942 1.35440 1.86364 -0.000643 0.009744 0.003974 6.79587 1.35440 10.00365 0.000643 0.009744 -0.003974 -0.04357 2.24164 21.94775 0.000643 -0.009744 -0.003974 4.32998 2.24164 13.80775 -0.000643 -0.009744 0.003974 10.03438 2.33216 1.28801 -0.000700 0.002131 0.000922 7.93091 2.33216 10.57928 0.000700 0.002131 -0.000922 1.09147 1.26387 22.52339 0.000700 -0.002131 -0.000922 3.19494 1.26387 13.23211 -0.000700 -0.002131 0.000922 4.55437 1.50493 1.56776 0.001898 0.011800 0.003565 3.48903 1.50493 10.33025 -0.001898 0.011800 -0.003565 6.57148 2.09110 22.24363 -0.001898 -0.011800 -0.003565 7.63682 2.09110 13.48114 0.001898 -0.011800 0.003565 5.86371 2.17871 2.14690 -0.014284 -0.016319 0.012317 2.17969 2.17871 9.75112 0.014284 -0.016319 -0.012317 5.26215 1.41733 21.66450 0.014284 0.016319 -0.012317 8.94616 1.41733 14.06028 -0.014284 0.016319 0.012317 7.69757 0.98350 1.21663 -0.027000 0.004297 -0.005609 0.34583 0.98350 10.68139 0.027000 0.004297 0.005609 3.42828 2.61254 22.59476 0.027000 -0.004297 0.005609 10.78002 2.61254 13.13001 -0.027000 -0.004297 -0.005609 3.43522 0.24653 23.73509 -0.020285 0.021350 -0.000453 0.85119 0.24653 12.02041 0.020285 0.021350 0.000453 7.69063 3.34950 0.07631 0.020285 -0.021350 0.000453 10.27466 3.34950 11.79098 -0.020285 -0.021350 -0.000453 7.07506 0.71129 7.36673 -0.006695 0.011469 -0.004637 0.96834 0.71129 4.53129 0.006695 0.011469 0.004637 4.05079 2.88474 16.44466 0.006695 -0.011469 0.004637 10.15752 2.88474 19.28011 -0.006695 -0.011469 -0.004637 8.11171 1.85693 7.08875 -0.013842 0.028109 0.004954 9.85358 1.85693 4.77854 0.013842 0.028109 -0.004954 3.01414 1.73910 16.72264 0.013842 -0.028109 -0.004954 1.27227 1.73910 19.03286 -0.013842 -0.028109 0.004954 3.05575 0.96607 7.18159 -0.025858 -0.002791 -0.011162 4.98765 0.96607 4.71642 0.025858 -0.002791 0.011162 8.07011 2.62996 16.62980 0.025858 0.002791 0.011162 6.13820 2.62996 19.09497 -0.025858 0.002791 -0.011162 1.84848 1.53909 6.30270 0.002343 -0.007111 -0.024552 6.19492 1.53909 5.59532 -0.002343 -0.007111 0.024552 9.27737 2.05695 17.50870 -0.002343 0.007111 0.024552 4.93093 2.05695 18.21608 0.002343 0.007111 -0.024552 2.72204 2.35463 3.73128 0.006673 0.023006 -0.017435 5.32136 2.35463 8.16673 -0.006673 0.023006 0.017435 8.40381 1.24140 20.08011 -0.006673 -0.023006 0.017435 5.80449 1.24140 15.64466 0.006673 -0.023006 -0.017435 7.74649 0.36966 3.66315 -0.004971 -0.008256 -0.030963 0.29691 0.36966 8.23487 0.004971 -0.008256 0.030963 3.37936 3.22638 20.14825 0.004971 0.008256 0.030963 10.82894 3.22638 15.57652 -0.004971 0.008256 -0.030963 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5719346469 eV energy without entropy= -511.5719346469 energy(sigma->0) = -511.57193465 d Force = 0.9730481E-03[ 0.866E-03, 0.108E-02] d Energy = 0.1050108E-02-0.771E-04 d Force = 0.5388295E+00[ 0.539E+00, 0.539E+00] d Ewald = 0.3821510E+00 0.157E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001050 1 .order -0.001043 -0.001149 -0.000938 (g-gl).g = 0.300E-02 g.g = 0.734E-02 gl.gl = 0.190E-01 g(Force) = 0.675E-02 g(Stress)= 0.594E-03 ortho = 0.154E-03 gamma = 0.15805 trial = 0.15592 opt step = 0.62367 (harmonic = 0.84990) maximal distance =0.00237517 next E = -511.574015 (d E = -0.00313) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.2919894E-02 (-0.2989713E-01) number of electron 320.0000005 magnetization augmentation part 24.5176833 magnetization free energy = -0.505711586673E+03 energy without entropy= -0.505711586673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2814443E-03 (-0.5624408E-03) number of electron 320.0000005 magnetization augmentation part 24.5152524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0437 1.0437 free energy = -0.505711868117E+03 energy without entropy= -0.505711868117E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.9392273E-04 (-0.1963300E-04) number of electron 320.0000005 magnetization augmentation part 24.5152524 magnetization free energy = -0.505711774194E+03 energy without entropy= -0.505711774194E+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 -38.8877 2 -38.8877 3 -39.2248 4 -39.2248 5 -95.7010 6 -95.7010 7 -95.7010 8 -95.7010 9 -75.3755 10 -75.3755 11 -75.3755 12 -75.3755 13 -75.3008 14 -75.3009 15 -75.3008 16 -75.3009 17 -75.3040 18 -75.3040 19 -75.3040 20 -75.3040 21 -75.3477 22 -75.3477 23 -75.3477 24 -75.3477 25 -75.2295 26 -75.2295 27 -75.2295 28 -75.2295 29 -75.0804 30 -75.0804 31 -75.0804 32 -75.0804 33 -75.3023 34 -75.3023 35 -75.3023 36 -75.3023 37 -75.6809 38 -75.6808 39 -75.6809 40 -75.6808 41 -75.3028 42 -75.3028 43 -75.3028 44 -75.3028 45 -75.4171 46 -75.4171 47 -75.4171 48 -75.4171 49 -38.8167 50 -38.8167 51 -38.8167 52 -38.8167 53 -38.7652 54 -38.7652 55 -38.7652 56 -38.7652 57 -38.5736 58 -38.5738 59 -38.5736 60 -38.5738 61 -38.7178 62 -38.7178 63 -38.7178 64 -38.7178 65 -38.9486 66 -38.9486 67 -38.9486 68 -38.9486 69 -38.9021 70 -38.9021 71 -38.9021 72 -38.9021 73 -39.0801 74 -39.0803 75 -39.0801 76 -39.0803 77 -38.8768 78 -38.8769 79 -38.8768 80 -38.8769 81 -38.7332 82 -38.7333 83 -38.7332 84 -38.7333 85 -38.8602 86 -38.8604 87 -38.8602 88 -38.8604 89 -38.9941 90 -38.9941 91 -38.9941 92 -38.9941 93 -38.8945 94 -38.8944 95 -38.8945 96 -38.8944 E-fermi : -1.2221 XC(G=0): -8.3757 alpha+bet : -6.8434 Fermi energy: -1.2220811342 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0853 2.00000 2 -24.0841 2.00000 3 -24.0828 2.00000 4 -24.0816 2.00000 5 -20.5760 2.00000 6 -20.5677 2.00000 7 -20.3909 2.00000 8 -20.3536 2.00000 9 -20.2785 2.00000 10 -20.2513 2.00000 11 -20.1467 2.00000 12 -20.1437 2.00000 13 -20.1183 2.00000 14 -20.1160 2.00000 15 -20.0989 2.00000 16 -20.0934 2.00000 17 -20.0331 2.00000 18 -20.0276 2.00000 19 -20.0106 2.00000 20 -19.9677 2.00000 21 -19.9616 2.00000 22 -19.9448 2.00000 23 -19.9346 2.00000 24 -19.8987 2.00000 25 -19.8801 2.00000 26 -19.8782 2.00000 27 -19.7965 2.00000 28 -19.7858 2.00000 29 -19.7676 2.00000 30 -19.7626 2.00000 31 -19.7521 2.00000 32 -19.7385 2.00000 33 -19.6878 2.00000 34 -19.6770 2.00000 35 -19.6757 2.00000 36 -19.6737 2.00000 37 -19.6312 2.00000 38 -19.6102 2.00000 39 -19.5953 2.00000 40 -19.5747 2.00000 41 -9.9858 2.00000 42 -9.9512 2.00000 43 -9.9254 2.00000 44 -9.8887 2.00000 45 -8.7246 2.00000 46 -8.7141 2.00000 47 -8.5937 2.00000 48 -8.5642 2.00000 49 -8.5595 2.00000 50 -8.5432 2.00000 51 -8.4948 2.00000 52 -8.4801 2.00000 53 -8.3919 2.00000 54 -8.3777 2.00000 55 -8.3381 2.00000 56 -8.2909 2.00000 57 -8.2705 2.00000 58 -8.2521 2.00000 59 -8.1957 2.00000 60 -8.1471 2.00000 61 -7.9876 2.00000 62 -7.9858 2.00000 63 -7.9655 2.00000 64 -7.9175 2.00000 65 -7.8478 2.00000 66 -7.8237 2.00000 67 -7.8211 2.00000 68 -7.8094 2.00000 69 -7.2220 2.00000 70 -7.2090 2.00000 71 -7.1685 2.00000 72 -7.1677 2.00000 73 -6.9976 2.00000 74 -6.9295 2.00000 75 -6.7786 2.00000 76 -6.6817 2.00000 77 -6.5647 2.00000 78 -6.5348 2.00000 79 -6.4278 2.00000 80 -6.4223 2.00000 81 -5.9351 2.00000 82 -5.9328 2.00000 83 -5.8834 2.00000 84 -5.8610 2.00000 85 -5.4430 2.00000 86 -5.4263 2.00000 87 -5.2587 2.00000 88 -5.2323 2.00000 89 -5.0454 2.00000 90 -5.0388 2.00000 91 -4.8598 2.00000 92 -4.7799 2.00000 93 -4.7660 2.00000 94 -4.7429 2.00000 95 -4.6912 2.00000 96 -4.6895 2.00000 97 -4.6138 2.00000 98 -4.6011 2.00000 99 -4.5653 2.00000 100 -4.4419 2.00000 101 -4.4397 2.00000 102 -4.4013 2.00000 103 -4.3025 2.00000 104 -4.2755 2.00000 105 -3.8389 2.00000 106 -3.7916 2.00000 107 -3.7639 2.00000 108 -3.7635 2.00000 109 -3.7399 2.00000 110 -3.6976 2.00000 111 -3.6894 2.00000 112 -3.6779 2.00000 113 -3.5908 2.00000 114 -3.5644 2.00000 115 -3.5202 2.00000 116 -3.4662 2.00000 117 -3.4117 2.00000 118 -3.3958 2.00000 119 -3.3884 2.00000 120 -3.3769 2.00000 121 -3.3528 2.00000 122 -3.3456 2.00000 123 -3.3302 2.00000 124 -3.3263 2.00000 125 -3.0670 2.00000 126 -3.0658 2.00000 127 -3.0579 2.00000 128 -3.0489 2.00000 129 -2.7972 2.00000 130 -2.7950 2.00000 131 -2.4014 2.00000 132 -2.3902 2.00000 133 -2.3789 2.00000 134 -2.3551 2.00000 135 -2.3386 2.00000 136 -2.3162 2.00000 137 -2.2354 2.00000 138 -2.1967 2.00000 139 -2.1501 2.00000 140 -2.1449 2.00000 141 -2.1333 2.00000 142 -2.0419 2.00000 143 -2.0344 2.00000 144 -1.9680 2.00000 145 -1.7933 2.00000 146 -1.7864 2.00000 147 -1.7755 2.00000 148 -1.7560 2.00000 149 -1.7300 2.00000 150 -1.7226 2.00000 151 -1.7192 2.00000 152 -1.7034 2.00000 153 -1.6995 2.00000 154 -1.6932 2.00000 155 -1.6916 2.00000 156 -1.6751 2.00000 157 -1.6504 2.00000 158 -1.5886 2.00000 159 -1.5225 2.00000 160 -1.4994 2.00000 161 3.9173 0.00000 162 4.3587 0.00000 163 4.3935 0.00000 164 5.2252 0.00000 165 5.8125 0.00000 166 6.4126 0.00000 167 6.8655 0.00000 168 6.9265 0.00000 169 6.9316 0.00000 170 7.1288 0.00000 171 7.1472 0.00000 172 7.2202 0.00000 173 7.2251 0.00000 174 7.2680 0.00000 175 7.3307 0.00000 176 7.3522 0.00000 177 7.4529 0.00000 178 7.4669 0.00000 179 7.6258 0.00000 180 7.8557 0.00000 181 7.8571 0.00000 182 7.9727 0.00000 183 8.0232 0.00000 184 8.0923 0.00000 185 8.2255 0.00000 186 8.2272 0.00000 187 8.3035 0.00000 188 8.3941 0.00000 189 8.5578 0.00000 190 8.6018 0.00000 191 8.6332 0.00000 192 8.7159 0.00000 193 8.7284 0.00000 194 8.7487 0.00000 195 9.0425 0.00000 196 9.0438 0.00000 197 9.0663 0.00000 198 9.2278 0.00000 199 9.2372 0.00000 200 9.2638 0.00000 201 9.2790 0.00000 202 9.3936 0.00000 203 9.4866 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3.22699 20.15205 0.000011 0.032189 0.002001 10.82742 3.22699 15.57839 -0.000011 0.032189 -0.002001 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5736019433 eV energy without entropy= -511.5736019433 energy(sigma->0) = -511.57360194 d Force = 0.1586545E-02[ 0.576E-03, 0.260E-02] d Energy = 0.1667296E-02-0.808E-04 d Force = 0.1616413E+01[ 0.162E+01, 0.162E+01] d Ewald = 0.1146563E+01 0.470E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.4209100E-03 (-0.3442093E-02) number of electron 320.0000006 magnetization augmentation part 24.5140940 magnetization free energy = -0.505712289027E+03 energy without entropy= -0.505712289027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) :-0.1899190E-04 (-0.5793148E-04) number of electron 320.0000006 magnetization augmentation part 24.5140940 magnetization free energy = -0.505712308019E+03 energy without entropy= -0.505712308019E+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 -38.8892 2 -38.8892 3 -39.2226 4 -39.2226 5 -95.7016 6 -95.7016 7 -95.7016 8 -95.7016 9 -75.3760 10 -75.3760 11 -75.3760 12 -75.3760 13 -75.3023 14 -75.3023 15 -75.3023 16 -75.3023 17 -75.3090 18 -75.3090 19 -75.3090 20 -75.3090 21 -75.3445 22 -75.3445 23 -75.3445 24 -75.3445 25 -75.2307 26 -75.2307 27 -75.2307 28 -75.2307 29 -75.0826 30 -75.0826 31 -75.0826 32 -75.0826 33 -75.3027 34 -75.3027 35 -75.3027 36 -75.3027 37 -75.6787 38 -75.6787 39 -75.6787 40 -75.6787 41 -75.3028 42 -75.3028 43 -75.3028 44 -75.3028 45 -75.4161 46 -75.4161 47 -75.4161 48 -75.4161 49 -38.8151 50 -38.8151 51 -38.8151 52 -38.8151 53 -38.7672 54 -38.7672 55 -38.7672 56 -38.7672 57 -38.5785 58 -38.5787 59 -38.5785 60 -38.5787 61 -38.7162 62 -38.7161 63 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2.61294 22.59975 0.009076 0.015638 0.025978 10.77671 2.61294 13.13265 -0.009076 0.015638 -0.025978 3.43356 0.24802 23.73918 0.030102 0.024429 0.030114 0.85270 0.24802 12.02369 -0.030102 0.024429 -0.030114 7.69010 3.34900 0.07734 -0.030102 -0.024429 -0.030114 10.27097 3.34900 11.79282 0.030102 -0.024429 0.030114 7.07377 0.71089 7.36902 -0.022465 -0.002447 0.014675 0.96791 0.71089 4.53162 0.022465 -0.002447 -0.014675 4.04989 2.88613 16.44750 0.022465 0.002447 -0.014675 10.15575 2.88613 19.28490 -0.022465 0.002447 0.014675 8.10985 1.85844 7.09031 -0.051548 -0.051430 -0.031871 9.85121 1.85844 4.77985 0.051548 -0.051430 0.031871 3.01381 1.73857 16.72620 0.051548 0.051430 0.031871 1.27245 1.73857 19.03667 -0.051548 0.051430 -0.031871 3.05330 0.96706 7.18268 -0.024934 -0.002500 -0.011440 4.98838 0.96706 4.71796 0.024934 -0.002500 0.011440 8.07036 2.62995 16.63384 0.024934 0.002500 0.011440 6.13528 2.62995 19.09855 -0.024934 0.002500 -0.011440 1.84756 1.53924 6.30163 0.001388 -0.007052 -0.022848 6.19412 1.53924 5.59901 -0.001388 -0.007052 0.022848 9.27610 2.05777 17.51489 -0.001388 0.007052 0.022848 4.92954 2.05777 18.21750 0.001388 0.007052 -0.022848 2.72193 2.35623 3.73066 0.008723 0.020990 -0.005663 5.31974 2.35623 8.16998 -0.008723 0.020990 0.005663 8.40173 1.24079 20.08586 -0.008723 -0.020990 0.005663 5.80392 1.24079 15.64654 0.008723 -0.020990 -0.005663 7.74491 0.36982 3.66315 0.001988 -0.041056 0.008477 0.29677 0.36982 8.23749 -0.001988 -0.041056 -0.008477 3.37875 3.22720 20.15336 -0.001988 0.041056 -0.008477 10.82689 3.22720 15.57903 0.001988 0.041056 0.008477 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5736488611 eV energy without entropy= -511.5736488611 energy(sigma->0) = -511.57364886 d Force = 0.6182871E-04[-0.760E-04, 0.200E-03] d Energy = 0.4691776E-04 0.149E-04 d Force = 0.5606954E+00[ 0.561E+00, 0.561E+00] d Ewald = 0.3977540E+00 0.163E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1141274E-02 (-0.3560590E-02) number of electron 320.0000006 magnetization augmentation part 24.5143157 magnetization free energy = -0.505713430301E+03 energy without entropy= -0.505713430301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2664542E-04 (-0.6640537E-04) number of electron 320.0000006 magnetization augmentation part 24.5143157 magnetization free energy = -0.505713456946E+03 energy without entropy= -0.505713456946E+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 -38.8907 2 -38.8907 3 -39.2217 4 -39.2217 5 -95.7018 6 -95.7018 7 -95.7018 8 -95.7018 9 -75.3758 10 -75.3758 11 -75.3758 12 -75.3758 13 -75.3010 14 -75.3010 15 -75.3010 16 -75.3010 17 -75.3087 18 -75.3087 19 -75.3087 20 -75.3087 21 -75.3445 22 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -8.09583 -7.92200 -8.24475 0.00000 -0.00000 0.24681 ------------------------------------------------------------------------------------- Total -0.46925 -0.10113 0.38378 -0.00000 -0.00000 -0.50278 in kB -0.88343 -0.19040 0.72252 -0.00000 -0.00000 -0.94655 external pressure = -0.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 851.03 direct lattice vectors reciprocal lattice vectors 9.918629276 0.000000000 -0.030660851 0.100869454 -0.138997280 0.015874408 4.959314643 3.597192686 -0.015330426 -0.000000000 0.277994561 0.000000000 -3.755576373 -0.000000000 23.863751945 0.000129600 -0.000000000 0.041924955 length of vectors 9.918676666 6.126567715 24.157462838 0.172472861 0.277994561 0.041925155 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.000000 -1.87779 -0.00000 11.93188 0.000000 0.000000 -0.000000 4.02042 3.16109 5.95061 -0.000000 -0.009066 -0.000000 7.10195 0.43610 17.86715 0.000000 0.009066 0.000000 8.16525 3.21358 2.91367 -0.035437 -0.033806 0.013516 9.79422 3.21358 8.95688 0.035437 -0.033806 -0.013516 2.95711 0.38362 20.90409 0.035437 0.033806 -0.013516 1.32815 0.38362 14.86088 -0.035437 0.033806 0.013516 2.19848 0.68044 3.23506 0.016007 -0.013620 -0.006227 5.84236 0.68044 8.66615 -0.016007 -0.013620 0.006227 8.92389 2.91675 20.58270 -0.016007 0.013620 0.006227 5.28000 2.91675 15.15161 0.016007 0.013620 -0.006227 9.19404 3.17194 3.97875 -0.003127 -0.001876 -0.007929 8.76543 3.17194 7.89181 0.003127 -0.001876 0.007929 1.92833 0.42525 19.83901 0.003127 0.001876 0.007929 2.35694 0.42525 15.92595 -0.003127 0.001876 -0.007929 8.79839 3.53202 1.59069 0.018342 -0.005720 -0.023008 9.16108 3.53202 10.27987 -0.018342 -0.005720 0.023008 2.32398 0.06518 22.22707 -0.018342 0.005720 0.023008 1.96128 0.06518 13.53789 0.018342 0.005720 -0.023008 7.48284 1.88814 2.79916 0.018597 0.043707 -0.005764 10.47663 1.88814 9.07139 -0.018597 0.043707 0.005764 3.63953 1.70905 21.01860 -0.018597 -0.043707 0.005764 0.64573 1.70905 14.74637 0.018597 -0.043707 -0.005764 10.63655 1.58513 1.06323 0.036025 -0.006692 0.016480 7.32292 1.58513 10.80732 -0.036025 -0.006692 -0.016480 0.48582 2.01206 22.75453 -0.036025 0.006692 -0.016480 3.79944 2.01206 13.01044 0.036025 0.006692 0.016480 5.03747 2.36503 1.63880 0.022722 0.030906 0.033046 3.00337 2.36503 10.26242 -0.022722 0.030906 -0.033046 6.08490 1.23216 22.17896 -0.022722 -0.030906 -0.033046 8.11900 1.23216 13.55534 0.022722 -0.030906 0.033046 7.95352 0.39144 0.47684 -0.064420 0.025226 -0.008329 0.08732 0.39144 11.42437 0.064420 0.025226 0.008329 3.16885 3.20575 23.34092 0.064420 -0.025226 0.008329 11.03505 3.20575 12.39339 -0.064420 -0.025226 -0.008329 7.67560 1.06402 6.66521 0.079330 0.055646 0.037230 10.28387 1.06402 5.20534 -0.079330 0.055646 -0.037230 3.44676 2.53318 17.15255 -0.079330 -0.055646 -0.037230 0.83850 2.53318 18.61242 0.079330 -0.055646 0.037230 2.71294 1.76838 6.71308 -0.020400 0.001895 0.007652 5.32790 1.76838 5.18813 0.020400 0.001895 -0.007652 8.40943 1.82882 17.10468 0.020400 -0.001895 -0.007652 5.79446 1.82882 18.62963 -0.020400 -0.001895 0.007652 12.76617 3.17433 4.23338 0.000291 0.031431 -0.050046 5.19330 3.17433 7.63717 -0.000291 0.031431 0.050046 -1.64380 0.42286 19.58438 -0.000291 -0.031431 0.050046 5.92907 0.42286 16.18059 0.000291 -0.031431 -0.050046 11.16598 1.35495 1.86382 -0.021158 0.020394 -0.019592 6.79349 1.35495 10.00673 0.021158 0.020394 0.019592 -0.04362 2.24224 21.95394 0.021158 -0.020394 0.019592 4.32888 2.24224 13.81103 -0.021158 -0.020394 -0.019592 10.03056 2.33321 1.28692 -0.001729 0.005495 0.007574 7.92891 2.33321 10.58364 0.001729 0.005495 -0.007574 1.09181 1.26399 22.53084 0.001729 -0.005495 -0.007574 3.19345 1.26399 13.23413 -0.001729 -0.005495 0.007574 4.55164 1.50651 1.56755 -0.011626 -0.014090 -0.000706 3.48920 1.50651 10.33367 0.011626 -0.014090 0.000706 6.57072 2.09068 22.25021 0.011626 0.014090 0.000706 7.63317 2.09068 13.48409 -0.011626 0.014090 -0.000706 5.86050 2.17933 2.14808 -0.028540 -0.010847 0.004124 2.18034 2.17933 9.75313 0.028540 -0.010847 -0.004124 5.26187 1.41786 21.66968 0.028540 0.010847 -0.004124 8.94203 1.41786 14.06463 -0.028540 0.010847 0.004124 7.69388 0.98413 1.21653 -0.007921 -0.015798 -0.025655 0.34696 0.98413 10.68469 0.007921 -0.015798 0.025655 3.42849 2.61306 22.60123 0.007921 0.015798 0.025655 10.77540 2.61306 13.13307 -0.007921 0.015798 -0.025655 3.43268 0.24843 23.74051 0.025011 0.022610 0.025164 0.85258 0.24843 12.02446 -0.025011 0.022610 -0.025164 7.68969 3.34876 0.07725 -0.025011 -0.022610 -0.025164 10.26978 3.34876 11.79330 0.025011 -0.022610 0.025164 7.07306 0.71078 7.36953 -0.017697 -0.000339 0.010231 0.96778 0.71078 4.53169 0.017697 -0.000339 -0.010231 4.04931 2.88641 16.44823 0.017697 0.000339 -0.010231 10.15459 2.88641 19.28607 -0.017697 0.000339 0.010231 8.10888 1.85853 7.09044 -0.047475 -0.047403 -0.028336 9.85059 1.85853 4.78011 0.047475 -0.047403 0.028336 3.01348 1.73866 16.72732 0.047475 0.047403 0.028336 1.27178 1.73866 19.03765 -0.047475 0.047403 -0.028336 3.05243 0.96725 7.18291 -0.023490 -0.004407 -0.010114 4.98841 0.96725 4.71830 0.023490 -0.004407 0.010114 8.06994 2.62994 16.63485 0.023490 0.004407 0.010114 6.13395 2.62994 19.09946 -0.023490 0.004407 -0.010114 1.84717 1.53923 6.30136 -0.000776 -0.007118 -0.023083 6.19367 1.53923 5.59985 0.000776 -0.007118 0.023083 9.27519 2.05796 17.51640 0.000776 0.007118 0.023083 4.92870 2.05796 18.21791 -0.000776 0.007118 -0.023083 2.72180 2.35664 3.73050 0.008643 0.018594 -0.004920 5.31904 2.35664 8.17071 -0.008643 0.018594 0.004920 8.40057 1.24056 20.08726 -0.008643 -0.018594 0.004920 5.80332 1.24056 15.64705 0.008643 -0.018594 -0.004920 7.74431 0.36968 3.66307 0.002566 -0.036377 0.007747 0.29653 0.36968 8.23815 -0.002566 -0.036377 -0.007747 3.37806 3.22752 20.15469 -0.002566 0.036377 -0.007747 10.82584 3.22752 15.57962 0.002566 0.036377 0.007747 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5744965874 eV energy without entropy= -511.5744965874 energy(sigma->0) = -511.57449659 d Force = 0.7915483E-03[ 0.735E-03, 0.849E-03] d Energy = 0.8477264E-03-0.562E-04 d Force =-0.1449609E+00[-0.145E+00,-0.145E+00] d Ewald =-0.2818910E+00 0.137E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000848 1 .order -0.000865 -0.000923 -0.000807 (g-gl).g = 0.114E-01 g.g = 0.110E-01 gl.gl = 0.734E-02 g(Force) = 0.105E-01 g(Stress)= 0.538E-03 ortho =-0.263E-03 gamma = 1.55404 trial = 0.08685 opt step = 0.34740 (harmonic = 0.69415) maximal distance =0.00243895 next E = -511.577337 (d E = -0.00369) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2521527E-02 (-0.3220526E-01) number of electron 320.0000009 magnetization augmentation part 24.5169246 magnetization free energy = -0.505715951828E+03 energy without entropy= -0.505715951828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.2858929E-03 (-0.6076930E-03) number of electron 320.0000009 magnetization augmentation part 24.5148342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0918 1.0918 free energy = -0.505716237721E+03 energy without entropy= -0.505716237721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.9175277E-04 (-0.2143618E-04) number of electron 320.0000009 magnetization augmentation part 24.5148342 magnetization free energy = -0.505716145968E+03 energy without entropy= -0.505716145968E+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 -38.8961 2 -38.8961 3 -39.2227 4 -39.2227 5 -95.6995 6 -95.6996 7 -95.6995 8 -95.6996 9 -75.3748 10 -75.3748 11 -75.3748 12 -75.3748 13 -75.2960 14 -75.2960 15 -75.2960 16 -75.2960 17 -75.3106 18 -75.3107 19 -75.3106 20 -75.3107 21 -75.3400 22 -75.3400 23 -75.3400 24 -75.3400 25 -75.2316 26 -75.2316 27 -75.2316 28 -75.2316 29 -75.0865 30 -75.0866 31 -75.0865 32 -75.0866 33 -75.3080 34 -75.3080 35 -75.3080 36 -75.3080 37 -75.6787 38 -75.6787 39 -75.6787 40 -75.6787 41 -75.3054 42 -75.3054 43 -75.3054 44 -75.3054 45 -75.4207 46 -75.4207 47 -75.4207 48 -75.4207 49 -38.8252 50 -38.8252 51 -38.8252 52 -38.8252 53 -38.7634 54 -38.7634 55 -38.7634 56 -38.7634 57 -38.5790 58 -38.5792 59 -38.5790 60 -38.5792 61 -38.7270 62 -38.7270 63 -38.7270 64 -38.7270 65 -38.9513 66 -38.9513 67 -38.9513 68 -38.9513 69 -38.9129 70 -38.9129 71 -38.9129 72 -38.9129 73 -39.0691 74 -39.0692 75 -39.0691 76 -39.0692 77 -38.8815 78 -38.8816 79 -38.8815 80 -38.8816 81 -38.7390 82 -38.7390 83 -38.7390 84 -38.7390 85 -38.8615 86 -38.8617 87 -38.8615 88 -38.8617 89 -38.9989 90 -38.9989 91 -38.9989 92 -38.9989 93 -38.8986 94 -38.8985 95 -38.8986 96 -38.8985 E-fermi : -1.2240 XC(G=0): -8.3750 alpha+bet : -6.8421 Fermi energy: -1.2240482864 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0836 2.00000 2 -24.0824 2.00000 3 -24.0811 2.00000 4 -24.0799 2.00000 5 -20.5749 2.00000 6 -20.5664 2.00000 7 -20.3906 2.00000 8 -20.3508 2.00000 9 -20.2827 2.00000 10 -20.2529 2.00000 11 -20.1481 2.00000 12 -20.1444 2.00000 13 -20.1190 2.00000 14 -20.1185 2.00000 15 -20.1003 2.00000 16 -20.0940 2.00000 17 -20.0325 2.00000 18 -20.0267 2.00000 19 -20.0124 2.00000 20 -19.9690 2.00000 21 -19.9636 2.00000 22 -19.9489 2.00000 23 -19.9347 2.00000 24 -19.9035 2.00000 25 -19.8840 2.00000 26 -19.8822 2.00000 27 -19.8019 2.00000 28 -19.7913 2.00000 29 -19.7704 2.00000 30 -19.7650 2.00000 31 -19.7549 2.00000 32 -19.7412 2.00000 33 -19.6879 2.00000 34 -19.6786 2.00000 35 -19.6781 2.00000 36 -19.6743 2.00000 37 -19.6362 2.00000 38 -19.6144 2.00000 39 -19.5980 2.00000 40 -19.5774 2.00000 41 -9.9826 2.00000 42 -9.9483 2.00000 43 -9.9222 2.00000 44 -9.8859 2.00000 45 -8.7235 2.00000 46 -8.7125 2.00000 47 -8.5939 2.00000 48 -8.5603 2.00000 49 -8.5582 2.00000 50 -8.5407 2.00000 51 -8.4961 2.00000 52 -8.4776 2.00000 53 -8.3931 2.00000 54 -8.3792 2.00000 55 -8.3397 2.00000 56 -8.2918 2.00000 57 -8.2710 2.00000 58 -8.2518 2.00000 59 -8.1978 2.00000 60 -8.1494 2.00000 61 -7.9871 2.00000 62 -7.9869 2.00000 63 -7.9639 2.00000 64 -7.9174 2.00000 65 -7.8514 2.00000 66 -7.8265 2.00000 67 -7.8258 2.00000 68 -7.8143 2.00000 69 -7.2187 2.00000 70 -7.2060 2.00000 71 -7.1665 2.00000 72 -7.1658 2.00000 73 -6.9980 2.00000 74 -6.9315 2.00000 75 -6.7763 2.00000 76 -6.6812 2.00000 77 -6.5656 2.00000 78 -6.5377 2.00000 79 -6.4300 2.00000 80 -6.4230 2.00000 81 -5.9385 2.00000 82 -5.9370 2.00000 83 -5.8859 2.00000 84 -5.8643 2.00000 85 -5.4443 2.00000 86 -5.4270 2.00000 87 -5.2573 2.00000 88 -5.2296 2.00000 89 -5.0504 2.00000 90 -5.0433 2.00000 91 -4.8617 2.00000 92 -4.7804 2.00000 93 -4.7694 2.00000 94 -4.7476 2.00000 95 -4.6957 2.00000 96 -4.6924 2.00000 97 -4.6170 2.00000 98 -4.6045 2.00000 99 -4.5679 2.00000 100 -4.4454 2.00000 101 -4.4434 2.00000 102 -4.4080 2.00000 103 -4.3051 2.00000 104 -4.2801 2.00000 105 -3.8390 2.00000 106 -3.7927 2.00000 107 -3.7637 2.00000 108 -3.7627 2.00000 109 -3.7405 2.00000 110 -3.6989 2.00000 111 -3.6891 2.00000 112 -3.6792 2.00000 113 -3.5933 2.00000 114 -3.5665 2.00000 115 -3.5214 2.00000 116 -3.4664 2.00000 117 -3.4118 2.00000 118 -3.3946 2.00000 119 -3.3877 2.00000 120 -3.3746 2.00000 121 -3.3498 2.00000 122 -3.3458 2.00000 123 -3.3286 2.00000 124 -3.3248 2.00000 125 -3.0644 2.00000 126 -3.0632 2.00000 127 -3.0539 2.00000 128 -3.0446 2.00000 129 -2.8019 2.00000 130 -2.7995 2.00000 131 -2.4046 2.00000 132 -2.3932 2.00000 133 -2.3810 2.00000 134 -2.3574 2.00000 135 -2.3413 2.00000 136 -2.3194 2.00000 137 -2.2379 2.00000 138 -2.2003 2.00000 139 -2.1531 2.00000 140 -2.1474 2.00000 141 -2.1333 2.00000 142 -2.0449 2.00000 143 -2.0349 2.00000 144 -1.9698 2.00000 145 -1.7951 2.00000 146 -1.7888 2.00000 147 -1.7776 2.00000 148 -1.7570 2.00000 149 -1.7314 2.00000 150 -1.7237 2.00000 151 -1.7156 2.00000 152 -1.6995 2.00000 153 -1.6970 2.00000 154 -1.6953 2.00000 155 -1.6953 2.00000 156 -1.6733 2.00000 157 -1.6498 2.00000 158 -1.5893 2.00000 159 -1.5258 2.00000 160 -1.5023 2.00000 161 3.9156 0.00000 162 4.3592 0.00000 163 4.3905 0.00000 164 5.2271 0.00000 165 5.8099 0.00000 166 6.4105 0.00000 167 6.8713 0.00000 168 6.9110 0.00000 169 6.9262 0.00000 170 7.1131 0.00000 171 7.1417 0.00000 172 7.2261 0.00000 173 7.2315 0.00000 174 7.2634 0.00000 175 7.3338 0.00000 176 7.3543 0.00000 177 7.4630 0.00000 178 7.4652 0.00000 179 7.6302 0.00000 180 7.8533 0.00000 181 7.8593 0.00000 182 7.9733 0.00000 183 8.0253 0.00000 184 8.1038 0.00000 185 8.2252 0.00000 186 8.2288 0.00000 187 8.3014 0.00000 188 8.3891 0.00000 189 8.5427 0.00000 190 8.5996 0.00000 191 8.6257 0.00000 192 8.7140 0.00000 193 8.7168 0.00000 194 8.7475 0.00000 195 9.0382 0.00000 196 9.0431 0.00000 197 9.0754 0.00000 198 9.2240 0.00000 199 9.2378 0.00000 200 9.2630 0.00000 201 9.2722 0.00000 202 9.3899 0.00000 203 9.4867 0.00000 204 9.5446 0.00000 205 9.5843 0.00000 206 9.6455 0.00000 207 9.6601 0.00000 208 9.7305 0.00000 209 9.8497 0.00000 210 9.8650 0.00000 211 9.8689 0.00000 212 9.8844 0.00000 213 10.2142 0.00000 214 10.2958 0.00000 215 10.3803 0.00000 216 10.3831 0.00000 217 10.4328 0.00000 218 10.5049 0.00000 219 10.5119 0.00000 220 10.6338 0.00000 221 10.6869 0.00000 222 10.7023 0.00000 223 10.7524 0.00000 224 10.7559 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0779 2.00000 2 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-511.57628412 d Force = 0.1690655E-02[ 0.118E-02, 0.220E-02] d Energy = 0.1787530E-02-0.969E-04 d Force =-0.4356217E+00[-0.436E+00,-0.435E+00] d Ewald =-0.8459199E+00 0.410E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1008272E-02 (-0.1286738E+00) number of electron 320.0000013 magnetization augmentation part 24.5215698 magnetization free energy = -0.505717245992E+03 energy without entropy= -0.505717245992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1238126E-02 (-0.2432072E-02) number of electron 320.0000013 magnetization augmentation part 24.5172761 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0870 1.0870 free energy = -0.505718484118E+03 energy without entropy= -0.505718484118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3078144E-03 (-0.9126066E-04) number of electron 320.0000013 magnetization augmentation part 24.5166738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3915 1.1291 1.6539 free energy = -0.505718176304E+03 energy without entropy= -0.505718176304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.7550870E-04 (-0.3103705E-04) number of electron 320.0000013 magnetization augmentation part 24.5166738 magnetization free energy = -0.505718100795E+03 energy without entropy= -0.505718100795E+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 -38.9080 2 -38.9080 3 -39.2262 4 -39.2262 5 -95.6941 6 -95.6941 7 -95.6941 8 -95.6941 9 -75.3733 10 -75.3733 11 -75.3733 12 -75.3733 13 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----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 -1.87847 -0.00000 11.93872 -0.000000 -0.000000 0.000000 4.01666 3.16042 5.95320 0.000000 0.004203 0.000000 7.09407 0.43839 17.87575 -0.000000 -0.004203 -0.000000 8.16034 3.21592 2.91232 -0.004381 -0.036146 0.020229 9.78476 3.21592 8.96175 0.004381 -0.036146 -0.020229 2.95039 0.38289 20.91663 0.004381 0.036146 -0.020229 1.32597 0.38289 14.86720 -0.004381 0.036146 0.020229 2.19540 0.67798 3.23795 0.029046 0.047362 -0.054414 5.83791 0.67798 8.66844 -0.029046 0.047362 0.054414 8.91533 2.92082 20.59100 -0.029046 -0.047362 0.054414 5.27282 2.92082 15.16050 0.029046 -0.047362 -0.054414 9.18609 3.17270 3.97993 0.043925 0.038540 -0.029324 8.75900 3.17270 7.89414 -0.043925 0.038540 0.029324 1.92464 0.42611 19.84902 -0.043925 -0.038540 0.029324 2.35173 0.42611 15.93481 0.043925 -0.038540 -0.029324 8.79438 3.53166 1.58608 -0.029561 0.015353 0.094287 9.15071 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0.046721 7.67261 1.06238 6.67000 -0.022645 -0.016815 0.040810 10.27249 1.06238 5.20406 0.022645 -0.016815 -0.040810 3.43813 2.53643 17.15894 0.022645 0.016815 -0.040810 0.83824 2.53643 18.62489 -0.022645 0.016815 0.040810 2.70636 1.77011 6.71557 -0.006723 0.014355 -0.000880 5.32695 1.77011 5.19083 0.006723 0.014355 0.000880 8.40437 1.82869 17.11338 0.006723 -0.014355 0.000880 5.78378 1.82869 18.63812 -0.006723 -0.014355 -0.000880 12.75871 3.17629 4.23206 -0.011463 0.000707 -0.038722 5.18639 3.17629 7.64201 0.011463 0.000707 0.038722 -1.64798 0.42252 19.59689 0.011463 -0.000707 0.038722 5.92435 0.42252 16.18694 -0.011463 -0.000707 -0.038722 11.15759 1.35640 1.86161 0.002645 0.011342 0.024945 6.78751 1.35640 10.01245 -0.002645 0.011342 -0.024945 -0.04686 2.24240 21.96734 -0.002645 -0.011342 -0.024945 4.32322 2.24240 13.81649 0.002645 -0.011342 0.024945 10.02246 2.33494 1.28380 0.014856 -0.011916 0.009075 7.92264 2.33494 10.59027 -0.014856 -0.011916 -0.009075 1.08827 1.26386 22.54515 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0.70986 4.53228 -0.028036 0.020346 0.030449 4.04405 2.88894 16.45484 -0.028036 -0.020346 0.030449 10.14410 2.88894 19.29667 0.028036 -0.020346 -0.030449 8.10017 1.85936 7.09160 -0.005810 -0.001413 0.007977 9.84493 1.85936 4.78247 0.005810 -0.001413 -0.007977 3.01056 1.73945 16.73735 0.005810 0.001413 -0.007977 1.26580 1.73945 19.04648 -0.005810 0.001413 0.007977 3.04459 0.96899 7.18503 -0.008759 -0.023323 0.003903 4.98872 0.96899 4.72136 0.008759 -0.023323 -0.003903 8.06614 2.62982 16.64392 0.008759 0.023323 -0.003903 6.12201 2.62982 19.10759 -0.008759 0.023323 0.003903 1.84372 1.53915 6.29902 -0.020344 -0.007584 -0.025373 6.18960 1.53915 5.60738 0.020344 -0.007584 0.025373 9.26701 2.05965 17.52993 0.020344 0.007584 0.025373 4.92114 2.05965 18.22157 -0.020344 0.007584 -0.025373 2.72056 2.36032 3.72909 0.007683 -0.004445 0.000240 5.31275 2.36032 8.17731 -0.007683 -0.004445 -0.000240 8.39017 1.23848 20.09986 -0.007683 0.004445 -0.000240 5.79798 1.23848 15.65164 0.007683 0.004445 0.000240 7.73896 0.36841 3.66231 0.007903 0.011036 -0.002405 0.29435 0.36841 8.24409 -0.007903 0.011036 0.002405 3.37177 3.23040 20.16664 -0.007903 -0.011036 0.002405 10.81638 3.23040 15.58486 0.007903 -0.011036 -0.002405 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5764453067 eV energy without entropy= -511.5764453067 energy(sigma->0) = -511.57644531 d Force =-0.2964025E-05[-0.236E-02, 0.235E-02] d Energy = 0.1611890E-03-0.164E-03 d Force =-0.8745619E+00[-0.877E+00,-0.872E+00] d Ewald =-0.1692919E+01 0.818E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.6675303E-03 (-0.2888602E-01) number of electron 320.0000011 magnetization augmentation part 24.5141145 magnetization free energy = -0.505717508774E+03 energy without entropy= -0.505717508774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3093811E-03 (-0.5682040E-03) number of electron 320.0000011 magnetization augmentation part 24.5161583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 1.0151 free energy = -0.505717818155E+03 energy without entropy= -0.505717818155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.7283675E-04 (-0.1741941E-04) number of electron 320.0000011 magnetization augmentation part 24.5161583 magnetization free energy = -0.505717745318E+03 energy without entropy= -0.505717745318E+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 -38.9053 2 -38.9053 3 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-.109E-13 -.142E-13 -.124E-13 -.561E-11 0.805E-11 0.154E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 -1.87826 -0.00000 11.93656 -0.000000 -0.000000 0.000000 4.01784 3.16063 5.95238 0.000000 0.000666 0.000000 7.09655 0.43767 17.87304 -0.000000 -0.000666 -0.000000 8.16189 3.21518 2.91274 -0.015072 -0.038259 0.022071 9.78774 3.21518 8.96022 0.015072 -0.038259 -0.022071 2.95251 0.38312 20.91268 0.015072 0.038259 -0.022071 1.32666 0.38312 14.86521 -0.015072 0.038259 0.022071 2.19637 0.67876 3.23704 0.022795 0.027292 -0.038960 5.83931 0.67876 8.66772 -0.022795 0.027292 0.038960 8.91802 2.91954 20.58839 -0.022795 -0.027292 0.038960 5.27508 2.91954 15.15770 0.022795 -0.027292 -0.038960 9.18860 3.17246 3.97956 0.030579 0.026159 -0.021628 8.76103 3.17246 7.89340 -0.030579 0.026159 0.021628 1.92580 0.42584 19.84587 -0.030579 -0.026159 0.021628 2.35337 0.42584 15.93202 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-0.013782 -0.010077 -0.011264 7.06869 0.71015 7.37267 0.014269 0.013632 -0.017402 0.96699 0.71015 4.53209 -0.014269 0.013632 0.017402 4.04571 2.88815 16.45276 -0.014269 -0.013632 0.017402 10.14740 2.88815 19.29333 0.014269 -0.013632 -0.017402 8.10291 1.85910 7.09123 -0.017796 -0.016065 -0.002708 9.84671 1.85910 4.78173 0.017796 -0.016065 0.002708 3.01148 1.73920 16.73419 0.017796 0.016065 0.002708 1.26768 1.73920 19.04370 -0.017796 0.016065 -0.002708 3.04706 0.96844 7.18436 -0.013864 -0.017535 -0.000427 4.98862 0.96844 4.72040 0.013864 -0.017535 0.000427 8.06734 2.62986 16.64106 0.013864 0.017535 0.000427 6.12577 2.62986 19.10503 -0.013864 0.017535 -0.000427 1.84481 1.53918 6.29976 -0.015925 -0.007516 -0.025300 6.19088 1.53918 5.60501 0.015925 -0.007516 0.025300 9.26959 2.05912 17.52567 0.015925 0.007516 0.025300 4.92352 2.05912 18.22042 -0.015925 0.007516 -0.025300 2.72095 2.35916 3.72953 0.008153 0.003358 -0.001568 5.31473 2.35916 8.17523 -0.008153 0.003358 0.001568 8.39344 1.23913 20.09589 -0.008153 -0.003358 0.001568 5.79966 1.23913 15.65020 0.008153 -0.003358 -0.001568 7.74065 0.36881 3.66255 0.006828 -0.003869 0.000929 0.29504 0.36881 8.24222 -0.006828 -0.003869 -0.000929 3.37375 3.22949 20.16288 -0.006828 0.003869 -0.000929 10.81936 3.22949 15.58321 0.006828 0.003869 0.000929 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5769356257 eV energy without entropy= -511.5769356257 energy(sigma->0) = -511.57693563 d Force = 0.5757231E-03[ 0.367E-04, 0.111E-02] d Energy = 0.4903190E-03 0.854E-04 d Force = 0.4136757E+00[ 0.413E+00, 0.414E+00] d Ewald = 0.7998513E+00-0.386E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) :-0.1010187E-02 (-0.5884969E-02) number of electron 320.0000011 magnetization augmentation part 24.5177799 magnetization free energy = -0.505718828342E+03 energy without entropy= -0.505718828342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.9560147E-04 (-0.1275094E-03) number of electron 320.0000011 magnetization augmentation part 24.5170318 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9368 0.9368 free energy = -0.505718923943E+03 energy without entropy= -0.505718923943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1050217E-04 (-0.3303015E-05) number of electron 320.0000011 magnetization augmentation part 24.5170318 magnetization free energy = -0.505718913441E+03 energy without entropy= -0.505718913441E+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 -38.9053 2 -38.9053 3 -39.2259 4 -39.2259 5 -95.6959 6 -95.6959 7 -95.6959 8 -95.6959 9 -75.3714 10 -75.3714 11 -75.3714 12 -75.3714 13 -75.2904 14 -75.2904 15 -75.2904 16 -75.2904 17 -75.3083 18 -75.3083 19 -75.3083 20 -75.3083 21 -75.3377 22 -75.3377 23 -75.3377 24 -75.3377 25 -75.2319 26 -75.2319 27 -75.2319 28 -75.2319 29 -75.0896 30 -75.0896 31 -75.0896 32 -75.0896 33 -75.3136 34 -75.3136 35 -75.3136 36 -75.3136 37 -75.6805 38 -75.6805 39 -75.6805 40 -75.6805 41 -75.3096 42 -75.3096 43 -75.3096 44 -75.3096 45 -75.4262 46 -75.4262 47 -75.4262 48 -75.4262 49 -38.8297 50 -38.8297 51 -38.8297 52 -38.8297 53 -38.7582 54 -38.7582 55 -38.7582 56 -38.7582 57 -38.5761 58 -38.5763 59 -38.5761 60 -38.5763 61 -38.7295 62 -38.7295 63 -38.7295 64 -38.7295 65 -38.9676 66 -38.9676 67 -38.9676 68 -38.9676 69 -38.9196 70 -38.9195 71 -38.9196 72 -38.9195 73 -39.0673 74 -39.0675 75 -39.0673 76 -39.0675 77 -38.8957 78 -38.8958 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-0.008045 0.004734 -0.020972 2.72105 2.35960 3.72936 0.006817 -0.004045 -0.007250 5.31437 2.35960 8.17576 -0.006817 -0.004045 0.007250 8.39311 1.23895 20.09670 -0.006817 0.004045 0.007250 5.79979 1.23895 15.65029 0.006817 0.004045 -0.007250 7.74038 0.36866 3.66262 0.005355 0.009418 -0.010305 0.29504 0.36866 8.24250 -0.005355 0.009418 0.010305 3.37378 3.22989 20.16343 -0.005355 -0.009418 0.010305 10.81911 3.22989 15.58355 0.005355 -0.009418 -0.010305 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5778060509 eV energy without entropy= -511.5778060509 energy(sigma->0) = -511.57780605 d Force = 0.8496772E-03[ 0.682E-03, 0.102E-02] d Energy = 0.8704252E-03-0.207E-04 d Force =-0.4758302E+00[-0.476E+00,-0.475E+00] d Ewald =-0.5123554E+00 0.365E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000870 1 .order -0.000886 -0.001041 -0.000731 (g-gl).g = 0.410E-02 g.g = 0.551E-02 gl.gl = 0.110E-01 g(Force) = 0.530E-02 g(Stress)= 0.212E-03 ortho =-0.400E-03 gamma = 0.37164 trial = 0.19395 opt step = 0.65211 (harmonic = 0.65211) maximal distance =0.00249737 next E = -511.578685 (d E = -0.00175) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.1140768E-02 (-0.3206499E-01) number of electron 320.0000010 magnetization augmentation part 24.5214006 magnetization free energy = -0.505720064711E+03 energy without entropy= -0.505720064711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.4367201E-03 (-0.6376059E-03) number of electron 320.0000010 magnetization augmentation part 24.5194705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 1.0011 free energy = -0.505720501431E+03 energy without entropy= -0.505720501431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2624 total energy-change (2. order) : 0.6836290E-04 (-0.1842754E-04) number of electron 320.0000010 magnetization augmentation part 24.5194705 magnetization free energy = -0.505720433068E+03 energy without entropy= -0.505720433068E+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 -38.9078 2 -38.9078 3 -39.2313 4 -39.2313 5 -95.6936 6 -95.6936 7 -95.6936 8 -95.6936 9 -75.3666 10 -75.3666 11 -75.3666 12 -75.3666 13 -75.2881 14 -75.2881 15 -75.2881 16 -75.2881 17 -75.3035 18 -75.3035 19 -75.3035 20 -75.3035 21 -75.3402 22 -75.3402 23 -75.3402 24 -75.3402 25 -75.2312 26 -75.2312 27 -75.2312 28 -75.2312 29 -75.0889 30 -75.0889 31 -75.0889 32 -75.0889 33 -75.3149 34 -75.3149 35 -75.3149 36 -75.3149 37 -75.6874 38 -75.6873 39 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0.030802 3.04503 0.96852 7.18456 -0.014933 -0.000746 -0.006726 4.98975 0.96852 4.72140 0.014933 -0.000746 0.006726 8.06855 2.63063 16.64297 0.014933 0.000746 0.006726 6.12383 2.63063 19.10614 -0.014933 0.000746 -0.006726 1.84395 1.53907 6.29775 0.008199 0.001743 -0.011497 6.19084 1.53907 5.60821 -0.008199 0.001743 0.011497 9.26963 2.06008 17.52978 -0.008199 -0.001743 0.011497 4.92275 2.06008 18.21933 0.008199 -0.001743 -0.011497 2.72128 2.36064 3.72894 0.003998 -0.020939 -0.020845 5.31351 2.36064 8.17702 -0.003998 -0.020939 0.020845 8.39231 1.23850 20.09859 -0.003998 0.020939 0.020845 5.80008 1.23850 15.65051 0.003998 0.020939 -0.020845 7.73974 0.36833 3.66279 0.002537 0.041684 -0.037330 0.29505 0.36833 8.24317 -0.002537 0.041684 0.037330 3.37385 3.23082 20.16474 -0.002537 -0.041684 0.037330 10.81853 3.23082 15.58436 0.002537 -0.041684 -0.037330 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5786223337 eV energy without entropy= -511.5786223337 energy(sigma->0) = -511.57862233 d Force = 0.6673193E-03[-0.276E-03, 0.161E-02] d Energy = 0.8162828E-03-0.149E-03 d Force =-0.1128166E+01[-0.113E+01,-0.113E+01] d Ewald =-0.1213730E+01 0.856E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) :-0.1271215E-02 (-0.4721839E-02) number of electron 320.0000011 magnetization augmentation part 24.5205635 magnetization free energy = -0.505721772646E+03 energy without entropy= -0.505721772646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.2909921E-04 (-0.7848785E-04) number of electron 320.0000011 magnetization augmentation part 24.5205635 magnetization free energy = -0.505721801745E+03 energy without entropy= -0.505721801745E+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 -38.9092 2 -38.9092 3 -39.2347 4 -39.2347 5 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0.532E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.87691 -0.00000 11.93751 0.000000 0.000000 0.000000 4.01720 3.16095 5.95321 0.000000 0.002463 0.000000 7.09595 0.43858 17.87517 -0.000000 -0.002463 -0.000000 8.15979 3.21520 2.91392 -0.001325 0.013330 0.004877 9.78592 3.21520 8.96140 0.001325 0.013330 -0.004877 2.95336 0.38434 20.91446 0.001325 -0.013330 -0.004877 1.32723 0.38434 14.86697 -0.001325 -0.013330 0.004877 2.19663 0.67909 3.23636 0.014007 0.012969 -0.022690 5.83778 0.67909 8.67005 -0.014007 0.012969 0.022690 8.91653 2.92044 20.59201 -0.014007 -0.012969 0.022690 5.27538 2.92044 15.15833 0.014007 -0.012969 -0.022690 9.18741 3.17440 3.97984 0.020288 0.008869 -0.010797 8.75831 3.17440 7.89548 -0.020288 0.008869 0.010797 1.92574 0.42514 19.84853 -0.020288 -0.008869 0.010797 2.35485 0.42514 15.93290 0.020288 -0.008869 -0.010797 8.79380 3.53252 1.58917 -0.003144 0.003820 0.032570 9.15192 3.53252 10.28615 0.003144 0.003820 -0.032570 2.31936 0.06701 22.23921 0.003144 -0.003820 -0.032570 1.96124 0.06701 13.54222 -0.003144 -0.003820 0.032570 7.47804 1.89177 2.79979 -0.017153 -0.036360 -0.016896 10.46768 1.89177 9.07553 0.017153 -0.036360 0.016896 3.63511 1.70776 21.02859 0.017153 0.036360 0.016896 0.64548 1.70776 14.75284 -0.017153 0.036360 -0.016896 10.62991 1.58717 1.06186 0.005682 0.005620 -0.004926 7.31581 1.58717 10.81346 -0.005682 0.005620 0.004926 0.48324 2.01236 22.76652 -0.005682 -0.005620 0.004926 3.79735 2.01236 13.01491 0.005682 -0.005620 -0.004926 5.02996 2.36919 1.64272 -0.000458 -0.022264 0.020394 3.00444 2.36919 10.26370 0.000458 -0.022264 -0.020394 6.08319 1.23034 22.18566 0.000458 0.022264 -0.020394 8.10871 1.23034 13.56468 -0.000458 0.022264 0.020394 7.94465 0.39383 0.47610 0.006956 -0.026208 -0.055948 0.08975 0.39383 11.43031 -0.006956 -0.026208 0.055948 3.16850 3.20570 23.35227 -0.006956 0.026208 0.055948 11.02340 3.20570 12.39806 0.006956 0.026208 -0.055948 7.67375 1.06233 6.67200 -0.001002 -0.033386 -0.033084 10.27197 1.06233 5.20332 0.001002 -0.033386 0.033084 3.43941 2.53721 17.15638 0.001002 0.033386 0.033084 0.84119 2.53721 18.62506 -0.001002 0.033386 -0.033084 2.70624 1.77086 6.71540 -0.026786 -0.018796 -0.002220 5.32817 1.77086 5.19101 0.026786 -0.018796 0.002220 8.40692 1.82868 17.11297 0.026786 0.018796 0.002220 5.78499 1.82868 18.63737 -0.026786 0.018796 -0.002220 12.75856 3.17724 4.23154 0.004027 -0.013932 0.021771 5.18715 3.17724 7.64378 -0.004027 -0.013932 -0.021771 -1.64541 0.42229 19.59684 -0.004027 0.013932 -0.021771 5.92600 0.42229 16.18459 0.004027 0.013932 0.021771 11.15708 1.35735 1.86322 -0.004418 0.009358 0.000661 6.78864 1.35735 10.01210 0.004418 0.009358 -0.000661 -0.04392 2.24218 21.96516 0.004418 -0.009358 -0.000661 4.32452 2.24218 13.81627 -0.004418 -0.009358 0.000661 10.02250 2.33517 1.28514 0.009795 -0.009159 0.002763 7.92322 2.33517 10.59018 -0.009795 -0.009159 -0.002763 1.09066 1.26436 22.54323 -0.009795 0.009159 -0.002763 3.18993 1.26436 13.23820 0.009795 0.009159 0.002763 4.54546 1.50879 1.56691 0.006470 0.027111 0.001684 3.48894 1.50879 10.33950 -0.006470 0.027111 -0.001684 6.56769 2.09074 22.26147 -0.006470 -0.027111 -0.001684 7.62421 2.09074 13.48887 0.006470 -0.027111 0.001684 5.85290 2.17980 2.15091 -0.023478 0.003154 0.003774 2.18151 2.17980 9.75550 0.023478 0.003154 -0.003774 5.26026 1.41973 21.67746 0.023478 -0.003154 -0.003774 8.93165 1.41973 14.07287 -0.023478 -0.003154 0.003774 7.68563 0.98449 1.21452 -0.028871 0.045048 0.049235 0.34878 0.98449 10.69190 0.028871 0.045048 -0.049235 3.42753 2.61504 22.61386 0.028871 -0.045048 -0.049235 10.76438 2.61504 13.13648 -0.028871 -0.045048 0.049235 3.42689 0.25297 23.75047 -0.010752 0.010954 -0.007458 0.85371 0.25297 12.03096 0.010752 0.010954 0.007458 7.68627 3.34656 0.07790 0.010752 -0.010954 0.007458 10.25945 3.34656 11.79742 -0.010752 -0.010954 -0.007458 7.06775 0.71045 7.37393 -0.011630 -0.002624 0.022985 0.96666 0.71045 4.53248 0.011630 -0.002624 -0.022985 4.04541 2.88908 16.45444 0.011630 0.002624 -0.022985 10.14650 2.88908 19.29590 -0.011630 0.002624 0.022985 8.09991 1.85932 7.09200 0.014759 0.035211 0.029896 9.84581 1.85932 4.78332 -0.014759 0.035211 -0.029896 3.01325 1.74021 16.73638 -0.014759 -0.035211 -0.029896 1.26735 1.74021 19.04505 0.014759 -0.035211 0.029896 3.04439 0.96858 7.18467 -0.016189 0.004137 -0.008665 4.99002 0.96858 4.72174 0.016189 0.004137 0.008665 8.06877 2.63095 16.64371 0.016189 -0.004137 0.008665 6.12314 2.63095 19.10663 -0.016189 -0.004137 -0.008665 1.84375 1.53913 6.29728 0.006678 0.001597 -0.011123 6.19065 1.53913 5.60913 -0.006678 0.001597 0.011123 9.26940 2.06041 17.53109 -0.006678 -0.001597 0.011123 4.92250 2.06041 18.21924 0.006678 -0.001597 -0.011123 2.72133 2.36100 3.72872 0.004474 -0.019956 -0.020822 5.31308 2.36100 8.17769 -0.004474 -0.019956 0.020822 8.39183 1.23853 20.09965 -0.004474 0.019956 0.020822 5.80008 1.23853 15.65068 0.004474 0.019956 -0.020822 7.73938 0.36847 3.66268 0.002903 0.037872 -0.034772 0.29503 0.36847 8.24374 -0.002903 0.037872 0.034772 3.37378 3.23106 20.16570 -0.002903 -0.037872 0.034772 10.81813 3.23106 15.58464 0.002903 -0.037872 -0.034772 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5793805068 eV energy without entropy= -511.5793805068 energy(sigma->0) = -511.57938051 d Force = 0.6660398E-03[ 0.621E-03, 0.711E-03] d Energy = 0.7581731E-03-0.921E-04 d Force = 0.3769738E-02[ 0.395E-02, 0.359E-02] d Ewald =-0.1640889E+00 0.168E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000758 1 .order -0.000778 -0.000827 -0.000730 (g-gl).g = 0.729E-02 g.g = 0.708E-02 gl.gl = 0.551E-02 g(Force) = 0.667E-02 g(Stress)= 0.413E-03 ortho =-0.191E-03 gamma = 1.32150 trial = 0.12103 opt step = 0.48413 (harmonic = 1.03171) maximal distance =0.00271869 next E = -511.582147 (d E = -0.00352) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.3163829E-02 (-0.4323972E-01) number of electron 320.0000015 magnetization augmentation part 24.5210788 magnetization free energy = -0.505724936475E+03 energy without entropy= -0.505724936475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3769547E-03 (-0.7780906E-03) number of electron 320.0000015 magnetization augmentation part 24.5172989 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0591 1.0591 free energy = -0.505725313430E+03 energy without entropy= -0.505725313430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.1194581E-03 (-0.2341316E-04) number of electron 320.0000015 magnetization augmentation part 24.5171304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 1.1003 1.8594 free energy = -0.505725193972E+03 energy without entropy= -0.505725193972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.3396593E-04 (-0.1405579E-04) number of electron 320.0000015 magnetization augmentation part 24.5171304 magnetization free energy = -0.505725160006E+03 energy without entropy= -0.505725160006E+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 -38.9140 2 -38.9140 3 -39.2415 4 -39.2415 5 -95.6925 6 -95.6925 7 -95.6925 8 -95.6925 9 -75.3671 10 -75.3671 11 -75.3671 12 -75.3671 13 -75.2916 14 -75.2916 15 -75.2916 16 -75.2916 17 -75.2958 18 -75.2958 19 -75.2958 20 -75.2958 21 -75.3419 22 -75.3420 23 -75.3419 24 -75.3420 25 -75.2283 26 -75.2283 27 -75.2283 28 -75.2283 29 -75.0869 30 -75.0869 31 -75.0869 32 -75.0869 33 -75.3127 34 -75.3127 35 -75.3127 36 -75.3127 37 -75.6954 38 -75.6953 39 -75.6954 40 -75.6953 41 -75.3204 42 -75.3204 43 -75.3204 44 -75.3204 45 -75.4331 46 -75.4331 47 -75.4331 48 -75.4331 49 -38.8227 50 -38.8227 51 -38.8227 52 -38.8227 53 -38.7520 54 -38.7520 55 -38.7520 56 -38.7520 57 -38.5654 58 -38.5656 59 -38.5654 60 -38.5656 61 -38.7203 62 -38.7203 63 -38.7203 64 -38.7203 65 -38.9731 66 -38.9731 67 -38.9731 68 -38.9731 69 -38.9217 70 -38.9216 71 -38.9217 72 -38.9216 73 -39.0900 74 -39.0902 75 -39.0900 76 -39.0902 77 -38.9180 78 -38.9180 79 -38.9180 80 -38.9180 81 -38.7444 82 -38.7443 83 -38.7444 84 -38.7443 85 -38.8685 86 -38.8686 87 -38.8685 88 -38.8686 89 -39.0173 90 -39.0173 91 -39.0173 92 -39.0173 93 -38.9220 94 -38.9219 95 -38.9220 96 -38.9219 E-fermi : -1.2223 XC(G=0): -8.3729 alpha+bet : -6.8388 Fermi energy: -1.2222512783 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0796 2.00000 2 -24.0784 2.00000 3 -24.0771 2.00000 4 -24.0759 2.00000 5 -20.5932 2.00000 6 -20.5857 2.00000 7 -20.4046 2.00000 8 -20.3726 2.00000 9 -20.2876 2.00000 10 -20.2644 2.00000 11 -20.1592 2.00000 12 -20.1559 2.00000 13 -20.1302 2.00000 14 -20.1159 2.00000 15 -20.1126 2.00000 16 -20.0915 2.00000 17 -20.0321 2.00000 18 -20.0280 2.00000 19 -20.0214 2.00000 20 -19.9829 2.00000 21 -19.9704 2.00000 22 -19.9442 2.00000 23 -19.9439 2.00000 24 -19.9083 2.00000 25 -19.8898 2.00000 26 -19.8832 2.00000 27 -19.8051 2.00000 28 -19.7931 2.00000 29 -19.7701 2.00000 30 -19.7678 2.00000 31 -19.7568 2.00000 32 -19.7460 2.00000 33 -19.6829 2.00000 34 -19.6825 2.00000 35 -19.6806 2.00000 36 -19.6699 2.00000 37 -19.6339 2.00000 38 -19.6127 2.00000 39 -19.5906 2.00000 40 -19.5719 2.00000 41 -9.9766 2.00000 42 -9.9426 2.00000 43 -9.9147 2.00000 44 -9.8787 2.00000 45 -8.7320 2.00000 46 -8.7226 2.00000 47 -8.5911 2.00000 48 -8.5717 2.00000 49 -8.5573 2.00000 50 -8.5509 2.00000 51 -8.4952 2.00000 52 -8.4818 2.00000 53 -8.3961 2.00000 54 -8.3836 2.00000 55 -8.3372 2.00000 56 -8.2953 2.00000 57 -8.2727 2.00000 58 -8.2564 2.00000 59 -8.1961 2.00000 60 -8.1510 2.00000 61 -7.9963 2.00000 62 -7.9915 2.00000 63 -7.9733 2.00000 64 -7.9260 2.00000 65 -7.8417 2.00000 66 -7.8222 2.00000 67 -7.8140 2.00000 68 -7.8015 2.00000 69 -7.2191 2.00000 70 -7.2057 2.00000 71 -7.1668 2.00000 72 -7.1665 2.00000 73 -6.9964 2.00000 74 -6.9290 2.00000 75 -6.7789 2.00000 76 -6.6834 2.00000 77 -6.5654 2.00000 78 -6.5363 2.00000 79 -6.4311 2.00000 80 -6.4261 2.00000 81 -5.9515 2.00000 82 -5.9475 2.00000 83 -5.8813 2.00000 84 -5.8653 2.00000 85 -5.4518 2.00000 86 -5.4348 2.00000 87 -5.2649 2.00000 88 -5.2381 2.00000 89 -5.0529 2.00000 90 -5.0471 2.00000 91 -4.8642 2.00000 92 -4.7812 2.00000 93 -4.7682 2.00000 94 -4.7616 2.00000 95 -4.7067 2.00000 96 -4.6916 2.00000 97 -4.6169 2.00000 98 -4.6061 2.00000 99 -4.5801 2.00000 100 -4.4568 2.00000 101 -4.4564 2.00000 102 -4.4241 2.00000 103 -4.3107 2.00000 104 -4.2905 2.00000 105 -3.8349 2.00000 106 -3.7932 2.00000 107 -3.7645 2.00000 108 -3.7585 2.00000 109 -3.7413 2.00000 110 -3.6999 2.00000 111 -3.6879 2.00000 112 -3.6784 2.00000 113 -3.5937 2.00000 114 -3.5675 2.00000 115 -3.5186 2.00000 116 -3.4659 2.00000 117 -3.4057 2.00000 118 -3.3891 2.00000 119 -3.3835 2.00000 120 -3.3730 2.00000 121 -3.3518 2.00000 122 -3.3423 2.00000 123 -3.3280 2.00000 124 -3.3273 2.00000 125 -3.0739 2.00000 126 -3.0725 2.00000 127 -3.0577 2.00000 128 -3.0485 2.00000 129 -2.8059 2.00000 130 -2.8036 2.00000 131 -2.4177 2.00000 132 -2.4085 2.00000 133 -2.3819 2.00000 134 -2.3564 2.00000 135 -2.3471 2.00000 136 -2.3212 2.00000 137 -2.2423 2.00000 138 -2.2060 2.00000 139 -2.1631 2.00000 140 -2.1589 2.00000 141 -2.1369 2.00000 142 -2.0470 2.00000 143 -2.0414 2.00000 144 -1.9751 2.00000 145 -1.7951 2.00000 146 -1.7876 2.00000 147 -1.7773 2.00000 148 -1.7581 2.00000 149 -1.7247 2.00000 150 -1.7172 2.00000 151 -1.7142 2.00000 152 -1.6981 2.00000 153 -1.6946 2.00000 154 -1.6915 2.00000 155 -1.6903 2.00000 156 -1.6746 2.00000 157 -1.6448 2.00000 158 -1.5862 2.00000 159 -1.5242 2.00000 160 -1.4998 2.00000 161 3.9127 0.00000 162 4.3534 0.00000 163 4.3896 0.00000 164 5.2243 0.00000 165 5.8020 0.00000 166 6.4088 0.00000 167 6.8686 0.00000 168 6.9285 0.00000 169 6.9327 0.00000 170 7.1309 0.00000 171 7.1428 0.00000 172 7.2256 0.00000 173 7.2283 0.00000 174 7.2661 0.00000 175 7.3337 0.00000 176 7.3547 0.00000 177 7.4673 0.00000 178 7.4675 0.00000 179 7.6314 0.00000 180 7.8608 0.00000 181 7.8622 0.00000 182 7.9733 0.00000 183 8.0369 0.00000 184 8.1040 0.00000 185 8.2229 0.00000 186 8.2229 0.00000 187 8.3008 0.00000 188 8.3848 0.00000 189 8.5493 0.00000 190 8.5992 0.00000 191 8.6281 0.00000 192 8.7177 0.00000 193 8.7200 0.00000 194 8.7430 0.00000 195 9.0403 0.00000 196 9.0426 0.00000 197 9.0748 0.00000 198 9.2271 0.00000 199 9.2436 0.00000 200 9.2631 0.00000 201 9.2732 0.00000 202 9.3899 0.00000 203 9.4933 0.00000 204 9.5396 0.00000 205 9.5776 0.00000 206 9.6366 0.00000 207 9.6623 0.00000 208 9.7257 0.00000 209 9.8513 0.00000 210 9.8625 0.00000 211 9.8780 0.00000 212 9.8882 0.00000 213 10.1986 0.00000 214 10.2982 0.00000 215 10.3663 0.00000 216 10.3720 0.00000 217 10.4411 0.00000 218 10.4997 0.00000 219 10.5077 0.00000 220 10.6210 0.00000 221 10.6836 0.00000 222 10.6967 0.00000 223 10.7407 0.00000 224 10.7536 0.00000 k-point 2 : 0.3333 0.0000 0.0000 band No. band energies occupation 1 -24.0739 2.00000 2 -24.0729 2.00000 3 -24.0721 2.00000 4 -24.0706 2.00000 5 -20.5706 2.00000 6 -20.5686 2.00000 7 -20.4340 2.00000 8 -20.4207 2.00000 9 -20.2988 2.00000 10 -20.2940 2.00000 11 -20.2545 2.00000 12 -20.2157 2.00000 13 -20.1863 2.00000 14 -20.1344 2.00000 15 -20.1122 2.00000 16 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0.015938 0.020274 5.80009 1.23862 15.65119 0.005914 0.015938 -0.020274 7.73829 0.36890 3.66234 0.004015 0.023678 -0.025233 0.29496 0.36890 8.24544 -0.004015 0.023678 0.025233 3.37357 3.23179 20.16856 -0.004015 -0.023678 0.025233 10.81690 3.23179 15.58547 0.004015 -0.023678 -0.025233 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5809104334 eV energy without entropy= -511.5809104334 energy(sigma->0) = -511.58091043 d Force = 0.1337696E-02[ 0.813E-03, 0.186E-02] d Energy = 0.1529927E-02-0.192E-03 d Force = 0.1347429E-01[ 0.151E-01, 0.119E-01] d Ewald =-0.4894302E+00 0.503E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.2125338E-02 (-0.1740598E+00) number of electron 320.0000021 magnetization augmentation part 24.5214952 magnetization free energy = -0.505727319310E+03 energy without entropy= -0.505727319310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1797146E-02 (-0.3227282E-02) number of electron 320.0000021 magnetization augmentation part 24.5137630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0427 1.0427 free energy = -0.505729116456E+03 energy without entropy= -0.505729116456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3901223E-03 (-0.9509193E-04) number of electron 320.0000021 magnetization augmentation part 24.5130734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 1.1168 1.6991 free energy = -0.505728726334E+03 energy without entropy= -0.505728726334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1129273E-03 (-0.4509384E-04) number of electron 320.0000021 magnetization augmentation part 24.5143504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 2.1608 0.9396 0.9396 free energy = -0.505728613406E+03 energy without entropy= -0.505728613406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6089216E-05 (-0.6034967E-05) number of electron 320.0000021 magnetization augmentation part 24.5143504 magnetization free energy = -0.505728607317E+03 energy without entropy= -0.505728607317E+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 -38.9223 2 -38.9224 3 -39.2530 4 -39.2530 5 -95.6930 6 -95.6930 7 -95.6930 8 -95.6930 9 -75.3678 10 -75.3678 11 -75.3678 12 -75.3678 13 -75.2982 14 -75.2982 15 -75.2982 16 -75.2982 17 -75.2821 18 -75.2821 19 -75.2821 20 -75.2821 21 -75.3491 22 -75.3491 23 -75.3491 24 -75.3491 25 -75.2271 26 -75.2271 27 -75.2271 28 -75.2271 29 -75.0869 30 -75.0869 31 -75.0869 32 -75.0869 33 -75.3080 34 -75.3080 35 -75.3080 36 -75.3080 37 -75.7058 38 -75.7058 39 -75.7058 40 -75.7058 41 -75.3293 42 -75.3293 43 -75.3293 44 -75.3293 45 -75.4345 46 -75.4345 47 -75.4345 48 -75.4345 49 -38.8168 50 -38.8168 51 -38.8168 52 -38.8168 53 -38.7490 54 -38.7490 55 -38.7490 56 -38.7490 57 -38.5631 58 -38.5633 59 -38.5631 60 -38.5633 61 -38.7181 62 -38.7182 63 -38.7181 64 -38.7182 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6.18902 1.53966 5.61747 0.013390 -0.002101 0.012574 9.26735 2.06336 17.54293 0.013390 0.002101 0.012574 4.92027 2.06336 18.21848 -0.013390 0.002101 -0.012574 2.72177 2.36422 3.72676 0.008977 -0.007299 -0.019284 5.30920 2.36422 8.18374 -0.008977 -0.007299 0.019284 8.38753 1.23880 20.10919 -0.008977 0.007299 0.019284 5.80010 1.23880 15.65222 0.008977 0.007299 -0.019284 7.73613 0.36977 3.66167 0.006369 -0.004944 -0.006438 0.29483 0.36977 8.24884 -0.006369 -0.004944 0.006438 3.37316 3.23324 20.17429 -0.006369 0.004944 0.006438 10.81446 3.23324 15.58712 0.006369 0.004944 -0.006438 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5807152943 eV energy without entropy= -511.5807152943 energy(sigma->0) = -511.58071529 d Force =-0.1723560E-03[-0.197E-02, 0.163E-02] d Energy =-0.1951391E-03 0.228E-04 d Force = 0.3661320E-01[ 0.430E-01, 0.303E-01] d Ewald =-0.9661004E+00 0.100E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1862023E-02 (-0.5817707E-01) number of electron 320.0000018 magnetization augmentation part 24.5117611 magnetization free energy = -0.505726751384E+03 energy without entropy= -0.505726751384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.5678143E-03 (-0.1076308E-02) number of electron 320.0000018 magnetization augmentation part 24.5164450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 1.0062 free energy = -0.505727319198E+03 energy without entropy= -0.505727319198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.1310503E-03 (-0.3386807E-04) number of electron 320.0000018 magnetization augmentation part 24.5166754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 1.1767 1.5910 free energy = -0.505727188148E+03 energy without entropy= -0.505727188148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4036605E-04 (-0.1375679E-04) number of electron 320.0000018 magnetization augmentation part 24.5166754 magnetization free energy = -0.505727147782E+03 energy without entropy= -0.505727147782E+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 -38.9157 2 -38.9157 3 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0.355E-14 0.195E-13 -.162E-11 -.311E-11 0.463E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 -1.87531 -0.00000 11.93928 0.000000 0.000000 0.000000 4.01615 3.16207 5.95446 -0.000000 -0.001332 -0.000000 7.09464 0.43960 17.87857 0.000000 0.001332 0.000000 8.15676 3.21620 2.91569 0.006551 0.025859 -0.052155 9.78314 3.21620 8.96288 -0.006551 0.025859 0.052155 2.95403 0.38547 20.91734 -0.006551 -0.025859 0.052155 1.32765 0.38547 14.87015 0.006551 -0.025859 -0.052155 2.19717 0.68006 3.23507 -0.012438 -0.003967 0.010412 5.83512 0.68006 8.67386 0.012438 -0.003967 -0.010412 8.91362 2.92161 20.59796 0.012438 0.003967 -0.010412 5.27566 2.92161 15.15918 -0.012438 0.003967 0.010412 9.18591 3.17757 3.97995 0.012867 -0.018841 0.020829 8.75398 3.17757 7.89862 -0.012867 -0.018841 -0.020829 1.92487 0.42410 19.85308 -0.012867 0.018841 -0.020829 2.35680 0.42410 15.93442 0.012867 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-0.035645 7.06585 0.71093 7.37623 -0.025223 -0.015882 0.047060 0.96644 0.71093 4.53270 0.025223 -0.015882 -0.047060 4.04493 2.89074 16.45681 0.025223 0.015882 -0.047060 10.14435 2.89074 19.30033 -0.025223 0.015882 0.047060 8.09630 1.86097 7.09404 0.014141 0.013626 0.022640 9.84359 1.86097 4.78453 -0.014141 0.013626 -0.022640 3.01448 1.74070 16.73899 -0.014141 -0.013626 -0.022640 1.26719 1.74070 19.04851 0.014141 -0.013626 0.022640 3.04081 0.96893 7.18527 -0.023497 0.029068 -0.018013 4.99149 0.96893 4.72366 0.023497 0.029068 0.018013 8.06998 2.63274 16.64777 0.023497 -0.029068 0.018013 6.11930 2.63274 19.10937 -0.023497 -0.029068 -0.018013 1.84264 1.53945 6.29467 -0.006357 -0.000657 -0.012093 6.18965 1.53945 5.61426 0.006357 -0.000657 0.012093 9.26814 2.06222 17.53836 0.006357 0.000657 0.012093 4.92113 2.06222 18.21878 -0.006357 0.000657 -0.012093 2.72160 2.36297 3.72752 0.007544 -0.012198 -0.021049 5.31069 2.36297 8.18141 -0.007544 -0.012198 0.021049 8.38919 1.23870 20.10551 -0.007544 0.012198 0.021049 5.80009 1.23870 15.65162 0.007544 0.012198 -0.021049 7.73738 0.36927 3.66206 0.005345 0.011319 -0.018044 0.29491 0.36927 8.24687 -0.005345 0.011319 0.018044 3.37340 3.23240 20.17098 -0.005345 -0.011319 0.018044 10.81587 3.23240 15.58616 0.005345 -0.011319 -0.018044 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5813608860 eV energy without entropy= -511.5813608860 energy(sigma->0) = -511.58136089 d Force = 0.4168275E-03[-0.305E-03, 0.114E-02] d Energy = 0.6455917E-03-0.229E-03 d Force =-0.2247982E-01[-0.204E-01,-0.246E-01] d Ewald = 0.5569866E+00-0.579E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) :-0.9929420E-03 (-0.8536823E-02) number of electron 320.0000019 magnetization augmentation part 24.5147982 magnetization free energy = -0.505728181090E+03 energy without entropy= -0.505728181090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.1546505E-03 (-0.1997760E-03) number of electron 320.0000019 magnetization augmentation part 24.5146777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1583 1.1583 free energy = -0.505728335740E+03 energy without entropy= -0.505728335740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.3040637E-04 (-0.6770836E-05) number of electron 320.0000019 magnetization augmentation part 24.5146777 magnetization free energy = -0.505728305334E+03 energy without entropy= -0.505728305334E+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 -38.9187 2 -38.9187 3 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0.003743 -0.015846 -0.000500 11.01700 3.20638 12.39988 -0.003743 -0.015846 0.000500 7.67281 1.06061 6.67556 -0.013136 0.008544 -0.001404 10.26485 1.06061 5.20340 0.013136 0.008544 0.001404 3.43634 2.54135 17.15862 0.013136 -0.008544 0.001404 0.84430 2.54135 18.63078 -0.013136 -0.008544 -0.001404 2.70173 1.77203 6.71677 -0.005692 -0.005850 -0.008816 5.32946 1.77203 5.19269 0.005692 -0.005850 0.008816 8.40742 1.82993 17.11741 0.005692 0.005850 0.008816 5.77969 1.82993 18.64148 -0.005692 0.005850 -0.008816 12.75352 3.17955 4.23106 -0.002570 0.002192 -0.005740 5.18414 3.17955 7.64790 0.002570 0.002192 0.005740 -1.64437 0.42242 19.60312 0.002570 -0.002192 0.005740 5.92501 0.42242 16.18628 -0.002570 -0.002192 -0.005740 11.15109 1.35990 1.86409 0.003683 -0.000590 -0.007249 6.78657 1.35990 10.01486 -0.003683 -0.000590 0.007249 -0.04194 2.24206 21.97008 -0.003683 0.000590 0.007249 4.32258 2.24206 13.81931 0.003683 0.000590 -0.007249 10.01811 2.33634 1.28548 0.001616 -0.002996 -0.003984 7.91954 2.33634 10.59348 -0.001616 -0.002996 0.003984 1.09104 1.26562 22.54870 -0.001616 0.002996 0.003984 3.18961 1.26562 13.24070 0.001616 0.002996 -0.003984 4.54206 1.51159 1.56701 -0.007396 0.009750 0.003123 3.48913 1.51159 10.34245 0.007396 0.009750 -0.003123 6.56709 2.09037 22.26716 0.007396 -0.009750 -0.003123 7.62002 2.09037 13.49173 -0.007396 -0.009750 0.003123 5.84769 2.18060 2.15377 -0.010417 0.005811 0.008526 2.18350 2.18060 9.75569 0.010417 0.005811 -0.008526 5.26146 1.42136 21.68041 0.010417 -0.005811 -0.008526 8.92565 1.42136 14.07849 -0.010417 -0.005811 0.008526 7.67940 0.98646 1.21544 -0.005790 0.003117 -0.005015 0.35179 0.98646 10.69402 0.005790 0.003117 0.005015 3.42975 2.61551 22.61874 0.005790 -0.003117 0.005015 10.75735 2.61551 13.14016 -0.005790 -0.003117 -0.005015 3.42435 0.25607 23.75442 -0.010512 0.007213 -0.011814 0.85630 0.25607 12.03498 0.010512 0.007213 0.011814 7.68480 3.34589 0.07976 0.010512 -0.007213 0.011814 10.25285 3.34589 11.79919 -0.010512 -0.007213 -0.011814 7.06466 0.71081 7.37723 -0.001305 -0.003980 0.017351 0.96653 0.71081 4.53223 0.001305 -0.003980 -0.017351 4.04448 2.89116 16.45694 0.001305 0.003980 -0.017351 10.14262 2.89116 19.30195 -0.001305 0.003980 0.017351 8.09519 1.86141 7.09466 0.010533 0.000681 0.013585 9.84247 1.86141 4.78430 -0.010533 0.000681 -0.013585 3.01396 1.74055 16.73952 -0.010533 -0.000681 -0.013585 1.26668 1.74055 19.04988 0.010533 -0.000681 0.013585 3.03939 0.96932 7.18522 -0.012391 0.001674 -0.002623 4.99180 0.96932 4.72424 0.012391 0.001674 0.002623 8.06976 2.63265 16.64896 0.012391 -0.001674 0.002623 6.11735 2.63265 19.10993 -0.012391 -0.001674 -0.002623 1.84206 1.53944 6.29400 -0.008221 -0.002697 -0.011226 6.18913 1.53944 5.61546 0.008221 -0.002697 0.011226 9.26709 2.06253 17.54018 0.008221 0.002697 0.011226 4.92002 2.06253 18.21871 -0.008221 0.002697 -0.011226 2.72155 2.36315 3.72697 0.009342 -0.000536 -0.011505 5.30964 2.36315 8.18249 -0.009342 -0.000536 0.011505 8.38760 1.23882 20.10720 -0.009342 0.000536 0.011505 5.79951 1.23882 15.65169 0.009342 0.000536 -0.011505 7.73665 0.36957 3.66152 0.006584 -0.001608 -0.005670 0.29454 0.36957 8.24794 -0.006584 -0.001608 0.005670 3.37250 3.23240 20.17266 -0.006584 0.001608 0.005670 10.81460 3.23240 15.58623 0.006584 0.001608 -0.005670 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.5822230996 eV energy without entropy= -511.5822230996 energy(sigma->0) = -511.58222310 d Force = 0.8604794E-03[ 0.376E-03, 0.135E-02] d Energy = 0.8622136E-03-0.173E-05 d Force = 0.6358492E+00[ 0.634E+00, 0.638E+00] d Ewald = 0.5715079E+00 0.643E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000862 1 .order -0.000881 -0.001356 -0.000407 (g-gl).g = 0.417E-02 g.g = 0.504E-02 gl.gl = 0.708E-02 g(Force) = 0.485E-02 g(Stress)= 0.185E-03 ortho = 0.482E-03 gamma = 0.58884 trial = 0.25487 opt step = 0.36415 (harmonic = 0.36415) maximal distance =0.00141655 next E = -511.582329 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 4.9 % volume of typ 2: 2.1 % volume of typ 3: 7.7 % volume of typ 4: 0.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.272 0.423 0.278 0.973 2 0.272 0.423 0.278 0.973 3 0.268 0.413 0.268 0.949 4 0.268 0.413 0.268 0.949 5 1.052 1.901 0.807 3.760 6 1.052 1.901 0.807 3.760 7 1.052 1.901 0.807 3.760 8 1.052 1.901 0.807 3.760 9 1.265 2.903 0.015 4.183 10 1.265 2.903 0.015 4.183 11 1.265 2.903 0.015 4.183 12 1.265 2.903 0.015 4.183 13 1.266 2.906 0.016 4.188 14 1.266 2.906 0.016 4.188 15 1.266 2.906 0.016 4.188 16 1.266 2.906 0.016 4.188 17 1.268 2.898 0.015 4.181 18 1.268 2.898 0.015 4.181 19 1.268 2.898 0.015 4.181 20 1.268 2.898 0.015 4.181 21 1.266 2.902 0.015 4.184 22 1.266 2.902 0.015 4.184 23 1.266 2.902 0.015 4.184 24 1.266 2.902 0.015 4.184 25 1.234 2.989 0.012 4.234 26 1.234 2.989 0.012 4.234 27 1.234 2.989 0.012 4.234 28 1.234 2.989 0.012 4.234 29 1.235 2.987 0.012 4.234 30 1.235 2.987 0.012 4.234 31 1.235 2.987 0.012 4.234 32 1.235 2.987 0.012 4.234 33 1.232 2.993 0.012 4.236 34 1.232 2.993 0.012 4.236 35 1.232 2.993 0.012 4.236 36 1.232 2.993 0.012 4.236 37 1.236 2.979 0.012 4.227 38 1.236 2.979 0.012 4.227 39 1.236 2.979 0.012 4.227 40 1.236 2.979 0.012 4.227 41 1.231 2.991 0.012 4.234 42 1.231 2.991 0.012 4.234 43 1.231 2.991 0.012 4.234 44 1.231 2.991 0.012 4.234 45 1.231 2.993 0.012 4.236 46 1.231 2.993 0.012 4.236 47 1.231 2.993 0.012 4.236 48 1.231 2.993 0.012 4.236 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 0.149 0.006 0.000 0.156 62 0.149 0.006 0.000 0.156 63 0.149 0.006 0.000 0.156 64 0.149 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 0.151 78 0.144 0.006 0.000 0.151 79 0.144 0.006 0.000 0.151 80 0.144 0.006 0.000 0.151 81 0.147 0.006 0.000 0.153 82 0.147 0.006 0.000 0.153 83 0.147 0.006 0.000 0.153 84 0.147 0.006 0.000 0.153 85 0.148 0.006 0.000 0.155 86 0.148 0.006 0.000 0.155 87 0.148 0.006 0.000 0.155 88 0.148 0.006 0.000 0.155 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 62.24 127.72 4.87 194.84 total amount of memory used by VASP MPI-rank0 248787. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 160270. kBytes fftplans : 5124. kBytes grid : 23840. kBytes one-center: 778. kBytes wavefun : 28775. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 8957.304 User time (sec): 8949.412 System time (sec): 7.891 Elapsed time (sec): 8980.355 Maximum memory used (kb): 311512. Average memory used (kb): N/A Minor page faults: 1003303 Major page faults: 0 Voluntary context switches: 3935