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 2023.03.15 14:43:36 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = M6_341_750_D2_0.02_e5_accurate PREC = Accurate ENCUT = 750 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) 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= 0.0006 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M6_341_750_D2_0.02_e5_accurate positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.000- 25 2.06 27 2.06 29 2.07 31 2.07 33 2.07 35 2.07 2 0.000 0.000 0.500- 26 2.06 28 2.06 30 2.07 32 2.07 34 2.07 36 2.07 3 0.062 0.877 0.250- 41 2.06 42 2.06 45 2.06 46 2.06 37 2.12 38 2.12 4 0.938 0.123 0.750- 43 2.06 44 2.06 47 2.06 48 2.06 39 2.12 40 2.12 5 0.424 0.893 0.123- 13 1.48 21 1.49 9 1.50 17 1.50 6 0.683 0.893 0.377- 14 1.48 22 1.49 10 1.50 18 1.50 7 0.576 0.107 0.877- 15 1.48 23 1.49 11 1.50 19 1.50 8 0.317 0.107 0.623- 16 1.48 24 1.49 12 1.50 20 1.50 9 0.179 0.189 0.136- 5 1.50 10 0.632 0.189 0.364- 6 1.50 11 0.821 0.811 0.864- 7 1.50 12 0.368 0.811 0.636- 8 1.50 13 0.550 0.882 0.168- 5 1.48 14 0.568 0.882 0.332- 6 1.48 15 0.450 0.118 0.832- 7 1.48 16 0.432 0.118 0.668- 8 1.48 17 0.423 0.981 0.068- 5 1.50 18 0.597 0.981 0.432- 6 1.50 19 0.577 0.019 0.932- 7 1.50 20 0.403 0.019 0.568- 8 1.50 21 0.537 0.526 0.118- 5 1.49 22 0.938 0.526 0.382- 6 1.49 23 0.463 0.474 0.882- 7 1.49 24 0.062 0.474 0.618- 8 1.49 25 0.869 0.441 0.046- 49 0.99 53 0.99 1 2.06 26 0.690 0.441 0.454- 50 0.99 54 0.99 2 2.06 27 0.131 0.559 0.954- 51 0.99 55 0.99 1 2.06 28 0.310 0.559 0.546- 52 0.99 56 0.99 2 2.06 29 0.203 0.659 0.069- 61 0.99 57 0.99 1 2.07 30 0.137 0.659 0.431- 62 0.99 58 0.99 2 2.07 31 0.797 0.341 0.931- 63 0.99 59 0.99 1 2.07 32 0.863 0.341 0.569- 64 0.99 60 0.99 2 2.07 33 0.754 0.110 0.021- 65 0.98 69 0.98 1 2.07 34 0.136 0.110 0.479- 66 0.98 70 0.98 2 2.07 35 0.246 0.890 0.979- 67 0.98 71 0.98 1 2.07 36 0.864 0.890 0.521- 68 0.98 72 0.98 2 2.07 37 0.734 0.293 0.281- 73 0.99 77 1.00 3 2.12 38 0.973 0.293 0.219- 74 0.99 78 1.00 3 2.12 39 0.266 0.707 0.719- 75 0.99 79 1.00 4 2.12 40 0.027 0.707 0.781- 76 0.99 80 1.00 4 2.12 41 0.133 0.492 0.281- 85 0.99 81 0.99 3 2.06 42 0.375 0.492 0.219- 86 0.99 82 0.99 3 2.06 43 0.867 0.508 0.719- 87 0.99 83 0.99 4 2.06 44 0.625 0.508 0.781- 88 0.99 84 0.99 4 2.06 45 0.914 0.883 0.179- 89 0.98 93 0.99 3 2.06 46 0.203 0.883 0.321- 90 0.98 94 0.99 3 2.06 47 0.086 0.117 0.821- 91 0.98 95 0.99 4 2.06 48 0.797 0.117 0.679- 92 0.98 96 0.99 4 2.06 49 0.967 0.377 0.079- 25 0.99 50 0.656 0.377 0.421- 26 0.99 51 0.033 0.623 0.921- 27 0.99 52 0.344 0.623 0.579- 28 0.99 53 0.708 0.648 0.055- 25 0.99 54 0.644 0.648 0.445- 26 0.99 55 0.292 0.352 0.945- 27 0.99 56 0.356 0.352 0.555- 28 0.99 57 0.273 0.420 0.066- 29 0.99 58 0.307 0.420 0.434- 30 0.99 59 0.727 0.580 0.934- 31 0.99 60 0.693 0.580 0.566- 32 0.99 61 0.321 0.606 0.091- 29 0.99 62 0.073 0.606 0.409- 30 0.99 63 0.679 0.394 0.909- 31 0.99 64 0.927 0.394 0.591- 32 0.99 65 0.658 0.274 0.052- 33 0.98 66 0.068 0.274 0.448- 34 0.98 67 0.342 0.726 0.948- 35 0.98 68 0.932 0.726 0.552- 36 0.98 69 0.685 0.074 0.995- 33 0.98 70 0.241 0.074 0.505- 34 0.98 71 0.315 0.926 0.005- 35 0.98 72 0.759 0.926 0.495- 36 0.98 73 0.733 0.196 0.310- 37 0.99 74 0.071 0.196 0.190- 38 0.99 75 0.267 0.804 0.690- 39 0.99 76 0.929 0.804 0.810- 40 0.99 77 0.672 0.516 0.298- 37 1.00 78 0.812 0.516 0.202- 38 1.00 79 0.328 0.484 0.702- 39 1.00 80 0.188 0.484 0.798- 40 1.00 81 0.285 0.270 0.301- 41 0.99 82 0.445 0.270 0.199- 42 0.99 83 0.715 0.730 0.699- 43 0.99 84 0.555 0.730 0.801- 44 0.99 85 0.072 0.427 0.263- 41 0.99 86 0.501 0.427 0.237- 42 0.99 87 0.928 0.573 0.737- 43 0.99 88 0.499 0.573 0.763- 44 0.99 89 0.006 0.657 0.156- 45 0.98 90 0.337 0.657 0.344- 46 0.98 91 0.994 0.343 0.844- 47 0.98 92 0.663 0.343 0.656- 48 0.98 93 0.789 0.103 0.154- 45 0.99 94 0.109 0.103 0.346- 46 0.99 95 0.211 0.897 0.846- 47 0.99 96 0.891 0.897 0.654- 48 0.99 LATTYP: Found a base centered monoclinic cell. ALAT = 9.9035478118 B/A-ratio = 0.7280172578 C/A-ratio = 2.4468326714 COS(beta) = -0.1601371844 Lattice vectors: A1 = ( 4.9517284100, -3.6049768600, -0.0212277800) A2 = ( 4.9517284000, 3.6049768600, -0.0212277600) A3 = ( -3.7779195500, 0.0000000000, 23.9360161100) 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 : 853.9790 direct lattice vectors reciprocal lattice vectors 9.903456810 0.000000000 -0.042455540 0.101043212 -0.138697145 0.015948064 4.951728400 3.604976860 -0.021227760 0.000000000 0.277394291 0.000000000 -3.777919550 0.000000000 23.936016110 0.000179221 -0.000000000 0.041806334 length of vectors 9.903547812 6.125024320 24.232324349 0.172339692 0.277394291 0.041806718 position of ions in fractional coordinates (direct lattice) 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.061734410 0.876531170 0.250000000 0.938265590 0.123468830 0.750000000 0.423575520 0.893107850 0.123184800 0.683316630 0.893107850 0.376815200 0.576424480 0.106892150 0.876815200 0.316683370 0.106892150 0.623184800 0.179061640 0.188505120 0.135760350 0.632433250 0.188505120 0.364239650 0.820938360 0.811494880 0.864239650 0.367566750 0.811494880 0.635760350 0.549711940 0.882357420 0.167962930 0.567930630 0.882357420 0.332037070 0.450288060 0.117642580 0.832037070 0.432069370 0.117642580 0.667962930 0.422797320 0.980686680 0.067938470 0.596516000 0.980686680 0.432061530 0.577202680 0.019313320 0.932061530 0.403484000 0.019313320 0.567938470 0.536506480 0.525799130 0.118201700 0.937694390 0.525799130 0.381798300 0.463493520 0.474200870 0.881798300 0.062305610 0.474200870 0.618201700 0.869451950 0.440530930 0.045749720 0.690017120 0.440530930 0.454250280 0.130548050 0.559469070 0.954250280 0.309982880 0.559469070 0.545749720 0.203499370 0.659029610 0.069484780 0.137471010 0.659029610 0.430515220 0.796500630 0.340970390 0.930515220 0.862528990 0.340970390 0.569484780 0.754027910 0.110166720 0.020853620 0.135805370 0.110166720 0.479146380 0.245972090 0.889833280 0.979146380 0.864194630 0.889833280 0.520853620 0.734170940 0.293266270 0.280868700 0.972562790 0.293266270 0.219131300 0.265829060 0.706733730 0.719131300 0.027437210 0.706733730 0.780868700 0.132873180 0.492093340 0.281387400 0.375033490 0.492093340 0.218612600 0.867126820 0.507906660 0.718612600 0.624966510 0.507906660 0.781387400 0.914385500 0.882609100 0.178800030 0.203005400 0.882609100 0.321199970 0.085614500 0.117390900 0.821199970 0.796994600 0.117390900 0.678800030 0.967083300 0.376823400 0.079435440 0.656093300 0.376823400 0.420564560 0.032916700 0.623176600 0.920564560 0.343906700 0.623176600 0.579435440 0.707968890 0.647565190 0.055001750 0.644465910 0.647565190 0.444998250 0.292031110 0.352434810 0.944998250 0.355534090 0.352434810 0.555001750 0.272796850 0.420342860 0.066108660 0.306860290 0.420342860 0.433891340 0.727203150 0.579657140 0.933891340 0.693139710 0.579657140 0.566108660 0.321139160 0.605959070 0.090922100 0.072901780 0.605959070 0.409077900 0.678860840 0.394040930 0.909077900 0.927098220 0.394040930 0.590922100 0.657593490 0.274168140 0.051735900 0.068238380 0.274168140 0.448264100 0.342406510 0.725831860 0.948264100 0.931761620 0.725831860 0.551735900 0.685481100 0.073781400 0.995458420 0.240737500 0.073781400 0.504541580 0.314518900 0.926218600 0.004541580 0.759262500 0.926218600 0.495458420 0.732941270 0.196204780 0.310250380 0.070853950 0.196204780 0.189749620 0.267058730 0.803795220 0.689749620 0.929146050 0.803795220 0.810250380 0.672189370 0.515865950 0.298388530 0.811944680 0.515865950 0.201611470 0.327810630 0.484134050 0.701611470 0.188055320 0.484134050 0.798388530 0.285261060 0.269994440 0.301270930 0.444744500 0.269994440 0.198729070 0.714738940 0.730005560 0.698729070 0.555255500 0.730005560 0.801270930 0.071777820 0.427358750 0.263360850 0.500863430 0.427358750 0.236639150 0.928222180 0.572641250 0.736639150 0.499136570 0.572641250 0.763360850 0.005805060 0.656922260 0.156294510 0.337272670 0.656922260 0.343705490 0.994194940 0.343077740 0.843705490 0.662727330 0.343077740 0.656294510 0.788510510 0.102647640 0.154424420 0.108841850 0.102647640 0.345575580 0.211489490 0.897352360 0.845575580 0.891158150 0.897352360 0.654424420 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) 0.033681071 -0.046232382 0.005316021 0.333333333 0.000000000 0.000000000 0.000000000 0.069348573 0.000000000 0.000000000 0.250000000 0.000000000 0.000179221 -0.000000000 0.041806334 0.000000000 0.000000000 1.000000000 Length of vectors 0.057446564 0.069348573 0.041806718 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 0.033681 -0.046232 0.005316 2.000000 0.000000 0.069349 0.000000 2.000000 0.033681 0.023116 0.005316 2.000000 -0.033681 0.115581 -0.005316 2.000000 0.000000 0.138697 0.000000 1.000000 0.033681 0.092465 0.005316 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 7 k-points in BZ NKDIM = 7 number of bands NBANDS= 224 number of dos NEDOS = 301 number of ions NIONS = 96 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 1 max aug-charges IRDMAX= 54346 dimension x,y,z NGX = 90 NGY = 56 NGZ = 216 dimension x,y,z NGXF= 180 NGYF= 112 NGZF= 432 support grid NGXF= 180 NGYF= 112 NGZF= 432 ions per type = 4 4 40 48 NGX,Y,Z is equivalent to a cutoff of 15.11, 15.20, 14.82 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.22, 30.40, 29.64 a.u. SYSTEM = M6_341_750_D2_0.02_e5_accurate POSCAR = M6_341_750_D2_0.02_e5_accurate Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 750.0 eV 55.12 Ry 7.42 a.u. 22.11 13.68 54.11*2*pi/ulx,y,z ENINI = 750.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.224E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 24.30 32.07 16.00 1.00 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 320.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 8.90 60.03 Fermi-wavevector in a.u.,A,eV,Ry = 1.180255 2.230358 18.952933 1.393001 Thomas-Fermi vector in A = 2.316551 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 64 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 853.98 direct lattice vectors reciprocal lattice vectors 9.903456810 0.000000000 -0.042455540 0.101043212 -0.138697145 0.015948064 4.951728400 3.604976860 -0.021227760 0.000000000 0.277394291 0.000000000 -3.777919550 0.000000000 23.936016110 0.000179221 -0.000000000 0.041806334 length of vectors 9.903547812 6.125024320 24.232324349 0.172339692 0.277394291 0.041806718 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.083 0.03368107 -0.04623238 0.00531602 0.167 0.00000000 0.06934857 0.00000000 0.167 0.03368107 0.02311619 0.00531602 0.167 -0.03368107 0.11558095 -0.00531602 0.167 0.00000000 0.13869715 0.00000000 0.083 0.03368107 0.09246476 0.00531602 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 0.06173441 0.87653117 0.25000000 0.93826559 0.12346883 0.75000000 0.42357552 0.89310785 0.12318480 0.68331663 0.89310785 0.37681520 0.57642448 0.10689215 0.87681520 0.31668337 0.10689215 0.62318480 0.17906164 0.18850512 0.13576035 0.63243325 0.18850512 0.36423965 0.82093836 0.81149488 0.86423965 0.36756675 0.81149488 0.63576035 0.54971194 0.88235742 0.16796293 0.56793063 0.88235742 0.33203707 0.45028806 0.11764258 0.83203707 0.43206937 0.11764258 0.66796293 0.42279732 0.98068668 0.06793847 0.59651600 0.98068668 0.43206153 0.57720268 0.01931332 0.93206153 0.40348400 0.01931332 0.56793847 0.53650648 0.52579913 0.11820170 0.93769439 0.52579913 0.38179830 0.46349352 0.47420087 0.88179830 0.06230561 0.47420087 0.61820170 0.86945195 0.44053093 0.04574972 0.69001712 0.44053093 0.45425028 0.13054805 0.55946907 0.95425028 0.30998288 0.55946907 0.54574972 0.20349937 0.65902961 0.06948478 0.13747101 0.65902961 0.43051522 0.79650063 0.34097039 0.93051522 0.86252899 0.34097039 0.56948478 0.75402791 0.11016672 0.02085362 0.13580537 0.11016672 0.47914638 0.24597209 0.88983328 0.97914638 0.86419463 0.88983328 0.52085362 0.73417094 0.29326627 0.28086870 0.97256279 0.29326627 0.21913130 0.26582906 0.70673373 0.71913130 0.02743721 0.70673373 0.78086870 0.13287318 0.49209334 0.28138740 0.37503349 0.49209334 0.21861260 0.86712682 0.50790666 0.71861260 0.62496651 0.50790666 0.78138740 0.91438550 0.88260910 0.17880003 0.20300540 0.88260910 0.32119997 0.08561450 0.11739090 0.82119997 0.79699460 0.11739090 0.67880003 0.96708330 0.37682340 0.07943544 0.65609330 0.37682340 0.42056456 0.03291670 0.62317660 0.92056456 0.34390670 0.62317660 0.57943544 0.70796889 0.64756519 0.05500175 0.64446591 0.64756519 0.44499825 0.29203111 0.35243481 0.94499825 0.35553409 0.35243481 0.55500175 0.27279685 0.42034286 0.06610866 0.30686029 0.42034286 0.43389134 0.72720315 0.57965714 0.93389134 0.69313971 0.57965714 0.56610866 0.32113916 0.60595907 0.09092210 0.07290178 0.60595907 0.40907790 0.67886084 0.39404093 0.90907790 0.92709822 0.39404093 0.59092210 0.65759349 0.27416814 0.05173590 0.06823838 0.27416814 0.44826410 0.34240651 0.72583186 0.94826410 0.93176162 0.72583186 0.55173590 0.68548110 0.07378140 0.99545842 0.24073750 0.07378140 0.50454158 0.31451890 0.92621860 0.00454158 0.75926250 0.92621860 0.49545842 0.73294127 0.19620478 0.31025038 0.07085395 0.19620478 0.18974962 0.26705873 0.80379522 0.68974962 0.92914605 0.80379522 0.81025038 0.67218937 0.51586595 0.29838853 0.81194468 0.51586595 0.20161147 0.32781063 0.48413405 0.70161147 0.18805532 0.48413405 0.79838853 0.28526106 0.26999444 0.30127093 0.44474450 0.26999444 0.19872907 0.71473894 0.73000556 0.69872907 0.55525550 0.73000556 0.80127093 0.07177782 0.42735875 0.26336085 0.50086343 0.42735875 0.23663915 0.92822218 0.57264125 0.73663915 0.49913657 0.57264125 0.76336085 0.00580506 0.65692226 0.15629451 0.33727267 0.65692226 0.34370549 0.99419494 0.34307774 0.84370549 0.66272733 0.34307774 0.65629451 0.78851051 0.10264764 0.15442442 0.10884185 0.10264764 0.34557558 0.21148949 0.89735236 0.84557558 0.89115815 0.89735236 0.65442442 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 -1.88895978 0.00000000 11.96800806 4.00724846 3.15987458 5.96277627 7.07001720 0.44510228 17.90955654 8.15190711 3.21963313 2.91161155 9.76604673 3.21963313 8.97148544 2.92535855 0.38534373 20.96072126 1.31121893 0.38534373 14.90084737 2.19386369 0.67955660 3.23795822 5.82063344 0.67955660 8.68759429 8.88340197 2.92542026 20.63437459 5.25663222 2.92542026 15.18473852 9.17869231 3.18087808 3.97829461 8.73926142 3.18087808 7.90480238 1.89857335 0.42409878 19.89403820 2.33800424 0.42409878 15.96753043 8.78658301 3.53535279 1.58740844 9.13137083 3.53535279 10.29568855 2.29068265 0.06962407 22.28492437 1.94589483 0.06962407 13.57664426 7.47032672 1.89549370 2.79533859 10.44762712 1.89549370 9.08775840 3.60693894 1.70948316 21.07699422 0.62963854 1.70948316 14.78457441 10.61913059 1.58810381 1.04880150 7.29882325 1.58810381 10.83429549 0.45813507 2.01687305 22.82353131 3.77844241 2.01687305 13.03803732 5.01617495 2.37578649 1.64055942 2.99832198 2.37578649 10.28499311 6.06109071 1.22919037 22.23177339 8.07894368 1.22919037 13.58733970 7.93421522 0.39714848 0.46480133 0.08028182 0.39714848 11.46075119 3.14305044 3.20782838 23.40753148 10.99698384 3.20782838 12.41158162 7.66190576 1.05721812 6.68548272 10.25604808 1.05721812 5.19761426 3.41535990 2.54775874 17.18685009 0.82121758 2.54775874 18.67471855 2.68955741 1.77398510 6.71920610 5.32493972 1.77398510 5.20634643 8.38770825 1.83099176 17.15312671 5.75232594 1.83099176 18.66598638 12.75052572 3.18178538 4.22220385 5.16742811 3.18178538 7.66089314 -1.67326006 0.42319148 19.65012896 5.90983755 0.42319148 16.21143967 11.14329412 1.35843964 1.85231081 6.77465972 1.35843964 10.03078617 -0.06602846 2.24653722 22.02002200 4.30260594 2.24653722 13.84154664 10.01011408 2.33445753 1.27271921 7.90783966 2.33445753 10.61037777 1.06715158 1.27051933 22.59961360 3.16942600 1.27051933 13.26195504 4.53330230 1.51532628 1.56187328 3.48119473 1.51532628 10.36367925 6.54396336 2.08965058 22.31045953 7.59607093 2.08965058 13.50865356 5.83743616 2.18446843 2.14981556 2.17706097 2.18446843 9.77573697 5.23982950 1.42050843 21.72251725 8.90020469 1.42050843 14.09659584 7.67460082 0.98836980 1.20461287 0.33989631 0.98836980 10.72093965 3.40266484 2.61660706 22.66771994 10.73736935 2.61660706 13.15139316 3.39321610 0.26598024 23.79664009 0.84336139 0.26598024 12.06492853 7.68404956 3.33899662 0.07569272 10.23390427 3.33899662 11.80740428 7.05810402 0.70731369 7.39087569 0.95639302 0.70731369 4.53467683 4.01916164 2.89766317 16.48145712 10.12087264 2.89766317 19.33765598 8.08413861 1.85968481 7.10274382 9.83381523 1.85968481 4.78035317 2.99312705 1.74529205 16.76958899 1.24345043 1.74529205 19.09197964 3.02383239 0.97332371 7.19338354 4.99066464 0.97332371 4.73216898 8.05343327 2.63165315 16.67894927 6.08660102 2.63165315 19.14016383 1.83205690 1.54061840 6.29169031 6.18244013 1.54061840 5.63386221 9.24520876 2.06435846 17.58064250 4.89482553 2.06435846 18.23847060 2.71992269 2.36818955 3.72687646 5.29457424 2.36818955 8.19867606 8.35734297 1.23678731 20.14545635 5.78269142 1.23678731 15.67365675 7.73385998 0.37004237 3.66064979 0.28063706 0.37004237 8.26490273 3.34340568 3.23493449 20.21168302 10.79662860 3.23493449 15.60743008 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39839 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 39836 k-point 3 : 0.0000 0.2500 0.0000 plane waves: 39796 k-point 4 : 0.3333 0.2500 0.0000 plane waves: 39847 k-point 5 : -0.3333 0.2500-0.0000 plane waves: 39814 k-point 6 : 0.0000 0.5000 0.0000 plane waves: 39782 k-point 7 : 0.3333 0.5000 0.0000 plane waves: 39853 maximum and minimum number of plane-waves per node : 39853 39782 maximum number of plane-waves: 39853 maximum index in each direction: IXMAX= 22 IYMAX= 13 IZMAX= 54 IXMIN= -22 IYMIN= -14 IZMIN= -54 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults NGX is ok and might be reduce to 90 NGY is ok and might be reduce to 56 WARNING: aliasing errors must be expected set NGZ to 224 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 318516. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 177350. kBytes fftplans : 13999. kBytes grid : 64603. kBytes one-center: 778. kBytes wavefun : 31786. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY = 27 NGZ =109 (NGX =180 NGY =112 NGZ =432) gives a total of 132435 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 2150 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.187 Maximum number of real-space cells 4x 6x 1 Maximum number of reciprocal cells 3x 2x 6 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.2324750E+04 (-0.1998814E+05) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7125.79249627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.27673711 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00985527 eigenvalues EBANDS = -740.67971682 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2324.75045243 eV energy without entropy = 2324.76030770 energy(sigma->0) = 2324.75538006 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) :-0.2698065E+04 (-0.2611183E+04) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7125.79249627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.27673711 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3438.75441922 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -373.31439470 eV energy without entropy = -373.31439470 energy(sigma->0) = -373.31439470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) :-0.1841391E+03 (-0.1831519E+03) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7125.79249627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.27673711 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3622.89349053 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -557.45346601 eV energy without entropy = -557.45346601 energy(sigma->0) = -557.45346601 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.2381320E+01 (-0.2372966E+01) number of electron 320.0000000 magnetization augmentation part 320.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7125.79249627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.27673711 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3625.27481052 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.83478600 eV energy without entropy = -559.83478600 energy(sigma->0) = -559.83478600 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.3965598E-01 (-0.3963156E-01) number of electron 320.0000006 magnetization augmentation part 29.7346153 magnetization Broyden mixing: rms(total) = 0.91491E+01 rms(broyden)= 0.91490E+01 rms(prec ) = 0.92881E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7125.79249627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1096.27673711 PAW double counting = 15095.57570158 -14947.73640157 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -3625.31446650 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -559.87444197 eV energy without entropy = -559.87444197 energy(sigma->0) = -559.87444197 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5377351E+02 (-0.1872720E+02) number of electron 320.0000006 magnetization augmentation part 24.7313158 magnetization Broyden mixing: rms(total) = 0.40157E+01 rms(broyden)= 0.40157E+01 rms(prec ) = 0.40317E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 1.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7761.36509520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1139.56774301 PAW double counting = 22398.58398477 -22263.37205031 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2966.63199630 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -506.10093037 eV energy without entropy = -506.10093037 energy(sigma->0) = -506.10093037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1307725E+00 (-0.1140356E+01) number of electron 320.0000006 magnetization augmentation part 24.3551223 magnetization Broyden mixing: rms(total) = 0.18918E+01 rms(broyden)= 0.18918E+01 rms(prec ) = 0.19001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6142 0.9878 2.2406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7874.15892681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1147.79483063 PAW double counting = 30037.73623761 -29901.51593094 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2862.94285207 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.97015791 eV energy without entropy = -505.97015791 energy(sigma->0) = -505.97015791 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2002152E+00 (-0.8061890E-01) number of electron 320.0000006 magnetization augmentation part 24.5734452 magnetization Broyden mixing: rms(total) = 0.28533E+00 rms(broyden)= 0.28533E+00 rms(prec ) = 0.28876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5097 2.3544 1.0873 1.0873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7910.74878404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1151.01926989 PAW double counting = 34879.54785869 -34742.54985529 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2830.15491564 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.76994273 eV energy without entropy = -505.76994273 energy(sigma->0) = -505.76994273 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) :-0.1416322E-01 (-0.6718220E-02) number of electron 320.0000006 magnetization augmentation part 24.5092317 magnetization Broyden mixing: rms(total) = 0.99223E-01 rms(broyden)= 0.99222E-01 rms(prec ) = 0.10118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5623 2.5231 1.0015 1.0015 1.7231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7927.28940037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.27558905 PAW double counting = 35088.81380499 -34952.18112423 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2814.51945904 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.78410595 eV energy without entropy = -505.78410595 energy(sigma->0) = -505.78410595 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) :-0.1202342E-01 (-0.1299863E-02) number of electron 320.0000006 magnetization augmentation part 24.5036766 magnetization Broyden mixing: rms(total) = 0.28100E-01 rms(broyden)= 0.28100E-01 rms(prec ) = 0.29033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5807 2.5230 2.3385 1.0617 1.0617 0.9188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7933.15822132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.75378572 PAW double counting = 35085.16665007 -34948.63342586 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2809.04140164 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.79612937 eV energy without entropy = -505.79612937 energy(sigma->0) = -505.79612937 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) :-0.2345089E-02 (-0.3044755E-03) number of electron 320.0000006 magnetization augmentation part 24.5111106 magnetization Broyden mixing: rms(total) = 0.84066E-02 rms(broyden)= 0.84063E-02 rms(prec ) = 0.88884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 2.6379 2.3141 1.0233 1.0233 1.0800 1.0800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7933.18412720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.76408952 PAW double counting = 34950.45871195 -34813.93980506 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2809.01382733 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.79847446 eV energy without entropy = -505.79847446 energy(sigma->0) = -505.79847446 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) :-0.3119197E-03 (-0.5049012E-04) number of electron 320.0000006 magnetization augmentation part 24.5102475 magnetization Broyden mixing: rms(total) = 0.48783E-02 rms(broyden)= 0.48783E-02 rms(prec ) = 0.52052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5399 2.7762 2.4370 0.9660 1.1537 1.1537 1.1463 1.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7933.66240309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.80072203 PAW double counting = 34949.30275769 -34812.78449360 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2808.57185308 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.79878638 eV energy without entropy = -505.79878638 energy(sigma->0) = -505.79878638 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.1092008E-03 (-0.1154802E-04) number of electron 320.0000006 magnetization augmentation part 24.5109370 magnetization Broyden mixing: rms(total) = 0.30744E-02 rms(broyden)= 0.30744E-02 rms(prec ) = 0.32290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6142 3.0490 2.4886 2.2509 0.9465 1.0482 1.0482 1.0412 1.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7933.80841626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.81184196 PAW double counting = 34940.11953907 -34803.59743015 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2808.44091385 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.79889558 eV energy without entropy = -505.79889558 energy(sigma->0) = -505.79889558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) :-0.1620780E-04 (-0.4016575E-05) number of electron 320.0000006 magnetization augmentation part 24.5102662 magnetization Broyden mixing: rms(total) = 0.66539E-03 rms(broyden)= 0.66537E-03 rms(prec ) = 0.80732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5898 3.0943 2.5235 2.2845 0.9810 1.0126 1.0626 1.0626 1.1434 1.1434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7934.03403314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.82761746 PAW double counting = 34947.65361720 -34811.12779122 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2808.23480574 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.79891178 eV energy without entropy = -505.79891178 energy(sigma->0) = -505.79891178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.1932021E-06 (-0.2319751E-05) number of electron 320.0000006 magnetization augmentation part 24.5102662 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 462.37802605 Ewald energy TEWEN = -10609.04527237 -Hartree energ DENC = -7934.04217067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1152.82816031 PAW double counting = 34948.44916553 -34811.92331230 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -2808.22723851 atomic energy EATOM = 19093.78372999 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -505.79891198 eV energy without entropy = -505.79891198 energy(sigma->0) = -505.79891198 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6326999734 eV energy without entropy= -511.6326999734 energy(sigma->0) = -511.63269997 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.5838490E-03 (-0.2986868E-01) number of electron 320.0000006 magnetization augmentation part 24.5087603 magnetization free energy = -0.505798327935E+03 energy without entropy= -0.505798327935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.4862986E-03 (-0.6794575E-03) number of electron 320.0000006 magnetization augmentation part 24.5099069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 1.0998 free energy = -0.505798814234E+03 energy without entropy= -0.505798814234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.8728462E-04 (-0.2101552E-04) number of electron 320.0000006 magnetization augmentation part 24.5089640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4920 1.0579 1.9260 free energy = -0.505798726949E+03 energy without entropy= -0.505798726949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1335617E-04 (-0.9992179E-05) number of electron 320.0000006 magnetization augmentation part 24.5088661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 2.3931 1.0448 1.0448 free energy = -0.505798713593E+03 energy without entropy= -0.505798713593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.2314955E-06 (-0.1169252E-05) number of electron 320.0000006 magnetization augmentation part 24.5088661 magnetization free energy = -0.505798713825E+03 energy without entropy= -0.505798713825E+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 -38.9458 2 -38.9458 3 -39.2759 4 -39.2759 5 -95.7003 6 -95.7003 7 -95.7003 8 -95.7003 9 -75.3800 10 -75.3800 11 -75.3800 12 -75.3800 13 -75.2868 14 -75.2868 15 -75.2868 16 -75.2868 17 -75.3078 18 -75.3077 19 -75.3078 20 -75.3077 21 -75.3453 22 -75.3453 23 -75.3453 24 -75.3453 25 -75.2518 26 -75.2518 27 -75.2518 28 -75.2518 29 -75.1188 30 -75.1188 31 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-.401E-04 -.193E-05 0.775E+01 -.411E+02 0.375E+02 -.879E+01 0.478E+02 -.417E+02 0.103E+01 -.670E+01 0.420E+01 -.720E-04 -.401E-04 0.197E-05 0.539E+01 -.403E+02 0.362E+02 -.594E+01 0.468E+02 -.408E+02 0.529E+00 -.649E+01 0.454E+01 0.313E-04 0.183E-04 0.317E-03 -.539E+01 -.403E+02 -.362E+02 0.594E+01 0.468E+02 0.408E+02 -.529E+00 -.649E+01 -.454E+01 -.313E-04 0.183E-04 -.317E-03 -.539E+01 0.403E+02 -.362E+02 0.594E+01 -.468E+02 0.408E+02 -.529E+00 0.649E+01 -.454E+01 -.313E-04 -.183E-04 -.317E-03 0.539E+01 0.403E+02 0.362E+02 -.594E+01 -.468E+02 -.408E+02 0.529E+00 0.649E+01 0.454E+01 0.313E-04 -.183E-04 0.317E-03 ----------------------------------------------------------------------------------------------- 0.395E-10 0.317E-10 0.184E-09 0.218E-12 0.355E-13 -.256E-12 -.456E-13 0.888E-15 0.444E-14 0.332E-12 0.285E-12 -.374E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 -1.88846 0.00000 11.96782 -0.000000 -0.000000 -0.000000 4.00727 3.16142 5.96285 -0.000000 0.014958 0.000000 7.07030 0.44376 17.90962 0.000000 -0.014958 -0.000000 8.15114 3.22001 2.91167 0.046206 -0.027124 0.026966 9.76638 3.22001 8.97193 -0.046206 -0.027124 -0.026966 2.92643 0.38517 20.96080 -0.046206 0.027124 -0.026966 1.31119 0.38517 14.90054 0.046206 0.027124 0.026966 2.19337 0.68007 3.23718 -0.000387 -0.001590 -0.007993 5.82117 0.68007 8.68853 0.000387 -0.001590 0.007993 8.88420 2.92510 20.63529 0.000387 0.001590 0.007993 5.25640 2.92510 15.18394 -0.000387 0.001590 -0.007993 9.17984 3.18056 3.97880 -0.035928 -0.002204 -0.047001 8.73768 3.18056 7.90480 0.035928 -0.002204 0.047001 1.89773 0.42462 19.89367 0.035928 0.002204 0.047001 2.33989 0.42462 15.96767 -0.035928 0.002204 -0.047001 8.78708 3.53627 1.58767 -0.002439 0.000783 0.012776 9.13044 3.53627 10.29593 0.002439 0.000783 -0.012776 2.29049 0.06891 22.28480 0.002439 -0.000783 -0.012776 1.94713 0.06891 13.57655 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2.54686 17.18629 0.029535 0.035174 0.007236 0.82174 2.54686 18.67505 -0.029535 0.035174 -0.007236 2.68938 1.77318 6.71949 -0.024920 0.033983 -0.028966 5.32515 1.77318 5.20621 0.024920 0.033983 0.028966 8.38819 1.83199 17.15298 0.024920 -0.033983 0.028966 5.75242 1.83199 18.66626 -0.024920 -0.033983 -0.028966 12.74963 3.18277 4.22197 -0.006917 -0.055920 -0.009078 5.16789 3.18277 7.66162 0.006917 -0.055920 0.009078 -1.67206 0.42240 19.65050 0.006917 0.055920 0.009078 5.90968 0.42240 16.21085 -0.006917 0.055920 -0.009078 11.14299 1.35877 1.85231 0.023375 -0.002446 0.025267 6.77453 1.35877 10.03129 -0.023375 -0.002446 -0.025267 -0.06542 2.24640 22.02016 -0.023375 0.002446 -0.025267 4.30304 2.24640 13.84118 0.023375 0.002446 0.025267 10.00984 2.33465 1.27334 0.012281 -0.007446 0.003985 7.90768 2.33465 10.61025 -0.012281 -0.007446 -0.003985 1.06773 1.27052 22.59913 -0.012281 0.007446 -0.003985 3.16989 1.27052 13.26222 0.012281 0.007446 0.003985 4.53281 1.51583 1.56213 -0.007690 -0.005374 0.005102 3.48172 1.51583 10.36358 0.007690 -0.005374 -0.005102 6.54476 2.08935 22.31034 0.007690 0.005374 -0.005102 7.59585 2.08935 13.50889 -0.007690 0.005374 0.005102 5.83723 2.18489 2.15057 0.009798 -0.003461 0.018723 2.17730 2.18489 9.77514 -0.009798 -0.003461 -0.018723 5.24034 1.42029 21.72191 -0.009798 0.003461 -0.018723 8.90027 1.42029 14.09733 0.009798 0.003461 0.018723 7.67439 0.98865 1.20511 -0.009441 0.012206 0.010410 0.34014 0.98865 10.72060 0.009441 0.012206 -0.010410 3.40318 2.61653 22.66736 0.009441 -0.012206 -0.010410 10.73743 2.61653 13.15187 -0.009441 -0.012206 0.010410 3.39361 0.26587 23.79579 -0.005352 0.003602 -0.005123 0.84401 0.26587 12.06556 0.005352 0.003602 0.005123 7.68396 3.33930 0.07668 0.005352 -0.003602 0.005123 10.23356 3.33930 11.80691 -0.005352 -0.003602 -0.005123 7.05787 0.70687 7.39128 0.008424 0.002352 -0.003129 0.95666 0.70687 4.53443 -0.008424 0.002352 0.003129 4.01970 2.89831 16.48119 -0.008424 -0.002352 0.003129 10.12091 2.89831 19.33805 0.008424 -0.002352 -0.003129 8.08436 1.85927 7.10307 0.023057 0.028679 0.026621 9.83315 1.85927 4.78053 -0.023057 0.028679 -0.026621 2.99321 1.74590 16.76941 -0.023057 -0.028679 -0.026621 1.24441 1.74590 19.09194 0.023057 -0.028679 0.026621 3.02328 0.97342 7.19288 0.002793 -0.041399 0.013946 4.99126 0.97342 4.73282 -0.002793 -0.041399 -0.013946 8.05429 2.63175 16.67959 -0.002793 0.041399 -0.013946 6.08631 2.63175 19.13965 0.002793 0.041399 0.013946 1.83182 1.54034 6.29141 -0.000651 -0.006138 -0.001278 6.18271 1.54034 5.63430 0.000651 -0.006138 0.001278 9.24575 2.06483 17.58106 0.000651 0.006138 0.001278 4.89485 2.06483 18.23817 -0.000651 0.006138 -0.001278 2.72027 2.36734 3.72663 0.012192 0.030104 0.018215 5.29426 2.36734 8.19908 -0.012192 0.030104 -0.018215 8.35730 1.23783 20.14584 -0.012192 -0.030104 -0.018215 5.78331 1.23783 15.67339 0.012192 -0.030104 0.018215 7.73398 0.37041 3.66074 0.003221 0.025311 -0.025024 0.28055 0.37041 8.26496 -0.003221 0.025311 0.025024 3.34359 3.23476 20.21173 -0.003221 -0.025311 0.025024 10.79702 3.23476 15.60751 0.003221 -0.025311 -0.025024 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6330266907 eV energy without entropy= -511.6330266907 energy(sigma->0) = -511.63302669 d Force = 0.3010107E-03[-0.999E-03, 0.160E-02] d Energy = 0.3267173E-03-0.257E-04 d Force = 0.2789969E+01[ 0.278E+01, 0.280E+01] d Ewald = 0.2902303E+01-0.112E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: -0.000327 1 .order -0.000321 -0.001616 0.000973 (g-gl).g = 0.162E-02 g.g = 0.162E-02 gl.gl = 0.000E+00 g(Force) = 0.160E-02 g(Stress)= 0.154E-04 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.62407 (harmonic = 0.62407) maximal distance =0.00089934 next E = -511.633204 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) :-0.3227517E-03 (-0.4205501E-02) number of electron 320.0000006 magnetization augmentation part 24.5095985 magnetization free energy = -0.505799036345E+03 energy without entropy= -0.505799036345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.6533161E-04 (-0.9415798E-04) number of electron 320.0000006 magnetization augmentation part 24.5091623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1109 1.1109 free energy = -0.505799101676E+03 energy without entropy= -0.505799101676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1162122E-04 (-0.3301524E-05) number of electron 320.0000006 magnetization augmentation part 24.5094825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4801 1.0694 1.8909 free energy = -0.505799090055E+03 energy without entropy= -0.505799090055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.1813507E-05 (-0.1376447E-05) number of electron 320.0000006 magnetization augmentation part 24.5094825 magnetization free energy = -0.505799088242E+03 energy without entropy= -0.505799088242E+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 -38.9443 2 -38.9443 3 -39.2743 4 -39.2743 5 -95.6981 6 -95.6981 7 -95.6981 8 -95.6981 9 -75.3763 10 -75.3763 11 -75.3763 12 -75.3763 13 -75.2897 14 -75.2897 15 -75.2897 16 -75.2897 17 -75.3066 18 -75.3066 19 -75.3066 20 -75.3066 21 -75.3447 22 -75.3447 23 -75.3447 24 -75.3447 25 -75.2514 26 -75.2514 27 -75.2514 28 -75.2514 29 -75.1190 30 -75.1190 31 -75.1190 32 -75.1190 33 -75.3305 34 -75.3305 35 -75.3305 36 -75.3305 37 -75.7193 38 -75.7193 39 -75.7193 40 -75.7193 41 -75.3424 42 -75.3424 43 -75.3424 44 -75.3424 45 -75.4535 46 -75.4535 47 -75.4535 48 -75.4535 49 -38.8505 50 -38.8505 51 -38.8505 52 -38.8505 53 -38.7682 54 -38.7681 55 -38.7682 56 -38.7681 57 -38.5997 58 -38.5997 59 -38.5997 60 -38.5997 61 -38.7552 62 -38.7553 63 -38.7552 64 -38.7553 65 -38.9853 66 -38.9853 67 -38.9853 68 -38.9853 69 -38.9293 70 -38.9294 71 -38.9293 72 -38.9294 73 -39.1007 74 -39.1007 75 -39.1007 76 -39.1007 77 -38.9293 78 -38.9293 79 -38.9293 80 -38.9293 81 -38.7814 82 -38.7814 83 -38.7814 84 -38.7814 85 -38.8792 86 -38.8792 87 -38.8792 88 -38.8792 89 -39.0288 90 -39.0288 91 -39.0288 92 -39.0288 93 -38.9359 94 -38.9359 95 -38.9359 96 -38.9359 E-fermi : -1.2308 XC(G=0): -8.3594 alpha+bet : -6.8191 Fermi energy: -1.2307815808 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0753 2.00000 2 -24.0741 2.00000 3 -24.0728 2.00000 4 -24.0716 2.00000 5 -20.6065 2.00000 6 -20.5995 2.00000 7 -20.4165 2.00000 8 -20.3865 2.00000 9 -20.3008 2.00000 10 -20.2801 2.00000 11 -20.1654 2.00000 12 -20.1610 2.00000 13 -20.1390 2.00000 14 -20.1240 2.00000 15 -20.1222 2.00000 16 -20.0987 2.00000 17 -20.0385 2.00000 18 -20.0348 2.00000 19 -20.0322 2.00000 20 -19.9938 2.00000 21 -19.9853 2.00000 22 -19.9607 2.00000 23 -19.9562 2.00000 24 -19.9257 2.00000 25 -19.9078 2.00000 26 -19.9040 2.00000 27 -19.8224 2.00000 28 -19.8129 2.00000 29 -19.7843 2.00000 30 -19.7758 2.00000 31 -19.7715 2.00000 32 -19.7562 2.00000 33 -19.6950 2.00000 34 -19.6933 2.00000 35 -19.6925 2.00000 36 -19.6849 2.00000 37 -19.6570 2.00000 38 -19.6318 2.00000 39 -19.6060 2.00000 40 -19.5878 2.00000 41 -9.9789 2.00000 42 -9.9458 2.00000 43 -9.9169 2.00000 44 -9.8817 2.00000 45 -8.7314 2.00000 46 -8.7220 2.00000 47 -8.5993 2.00000 48 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2.00000 101 -4.4811 2.00000 102 -4.4500 2.00000 103 -4.3349 2.00000 104 -4.3165 2.00000 105 -3.8387 2.00000 106 -3.8014 2.00000 107 -3.7755 2.00000 108 -3.7665 2.00000 109 -3.7494 2.00000 110 -3.7112 2.00000 111 -3.6973 2.00000 112 -3.6868 2.00000 113 -3.6045 2.00000 114 -3.5780 2.00000 115 -3.5261 2.00000 116 -3.4746 2.00000 117 -3.4131 2.00000 118 -3.3961 2.00000 119 -3.3916 2.00000 120 -3.3819 2.00000 121 -3.3616 2.00000 122 -3.3504 2.00000 123 -3.3386 2.00000 124 -3.3376 2.00000 125 -3.0949 2.00000 126 -3.0935 2.00000 127 -3.0725 2.00000 128 -3.0632 2.00000 129 -2.8256 2.00000 130 -2.8233 2.00000 131 -2.4400 2.00000 132 -2.4302 2.00000 133 -2.4039 2.00000 134 -2.3785 2.00000 135 -2.3666 2.00000 136 -2.3423 2.00000 137 -2.2637 2.00000 138 -2.2273 2.00000 139 -2.1810 2.00000 140 -2.1773 2.00000 141 -2.1548 2.00000 142 -2.0688 2.00000 143 -2.0567 2.00000 144 -1.9948 2.00000 145 -1.8090 2.00000 146 -1.8041 2.00000 147 -1.7938 2.00000 148 -1.7730 2.00000 149 -1.7325 2.00000 150 -1.7259 2.00000 151 -1.7210 2.00000 152 -1.7071 2.00000 153 -1.7035 2.00000 154 -1.7016 2.00000 155 -1.7007 2.00000 156 -1.6870 2.00000 157 -1.6508 2.00000 158 -1.5953 2.00000 159 -1.5390 2.00000 160 -1.5128 2.00000 161 3.8876 0.00000 162 4.3268 0.00000 163 4.3624 0.00000 164 5.1960 0.00000 165 5.7716 0.00000 166 6.3859 0.00000 167 6.8391 0.00000 168 6.9031 0.00000 169 6.9084 0.00000 170 7.1060 0.00000 171 7.1236 0.00000 172 7.2086 0.00000 173 7.2130 0.00000 174 7.2505 0.00000 175 7.3175 0.00000 176 7.3391 0.00000 177 7.4475 0.00000 178 7.4568 0.00000 179 7.6156 0.00000 180 7.8366 0.00000 181 7.8404 0.00000 182 7.9536 0.00000 183 8.0151 0.00000 184 8.0889 0.00000 185 8.1913 0.00000 186 8.2063 0.00000 187 8.2801 0.00000 188 8.3645 0.00000 189 8.5241 0.00000 190 8.5711 0.00000 191 8.6020 0.00000 192 8.6874 0.00000 193 8.6964 0.00000 194 8.7179 0.00000 195 9.0060 0.00000 196 9.0105 0.00000 197 9.0581 0.00000 198 9.1993 0.00000 199 9.2232 0.00000 200 9.2431 0.00000 201 9.2453 0.00000 202 9.3572 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-0.004758 -0.018557 0.016814 10.79687 3.23483 15.60748 0.004758 -0.018557 -0.016814 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6332041620 eV energy without entropy= -511.6332041620 energy(sigma->0) = -511.63320416 d Force = 0.1831609E-03[-0.908E-05, 0.375E-03] d Energy = 0.1774713E-03 0.569E-05 d Force =-0.1047023E+01[-0.105E+01,-0.105E+01] d Ewald =-0.1089252E+01 0.422E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.4038289E-04 (-0.7854760E-02) number of electron 320.0000006 magnetization augmentation part 24.5070268 magnetization free energy = -0.505799049672E+03 energy without entropy= -0.505799049672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1057577E-03 (-0.1520091E-03) number of electron 320.0000006 magnetization augmentation part 24.5082894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1145 1.1145 free energy = -0.505799155430E+03 energy without entropy= -0.505799155430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1924346E-04 (-0.3960455E-05) number of electron 320.0000006 magnetization augmentation part 24.5085933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3449 1.0911 1.5987 free energy = -0.505799136187E+03 energy without entropy= -0.505799136187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.3958652E-05 (-0.1395884E-05) number of electron 320.0000006 magnetization augmentation part 24.5085933 magnetization free energy = -0.505799132228E+03 energy without entropy= -0.505799132228E+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 -38.9436 2 -38.9436 3 -39.2763 4 -39.2763 5 -95.7004 6 -95.7004 7 -95.7004 8 -95.7004 9 -75.3746 10 -75.3746 11 -75.3746 12 -75.3746 13 -75.2951 14 -75.2951 15 -75.2951 16 -75.2951 17 -75.3056 18 -75.3056 19 -75.3056 20 -75.3056 21 -75.3465 22 -75.3465 23 -75.3465 24 -75.3465 25 -75.2492 26 -75.2492 27 -75.2492 28 -75.2492 29 -75.1163 30 -75.1163 31 -75.1163 32 -75.1163 33 -75.3287 34 -75.3287 35 -75.3287 36 -75.3287 37 -75.7202 38 -75.7202 39 -75.7202 40 -75.7202 41 -75.3416 42 -75.3416 43 -75.3416 44 -75.3416 45 -75.4524 46 -75.4524 47 -75.4524 48 -75.4524 49 -38.8462 50 -38.8462 51 -38.8462 52 -38.8462 53 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-.536E+01 0.403E+02 -.361E+02 0.590E+01 -.467E+02 0.407E+02 -.526E+00 0.647E+01 -.453E+01 -.927E-04 -.468E-03 -.560E-03 0.536E+01 0.403E+02 0.361E+02 -.590E+01 -.467E+02 -.407E+02 0.526E+00 0.647E+01 0.453E+01 0.927E-04 -.468E-03 0.560E-03 ----------------------------------------------------------------------------------------------- 0.344E-10 0.632E-10 0.969E-10 -.799E-14 0.000E+00 0.142E-13 0.500E-14 0.888E-14 0.711E-14 0.103E-10 0.544E-11 -.102E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 -1.88822 0.00000 11.96765 0.000000 -0.000000 -0.000000 4.00714 3.16186 5.96283 -0.000000 0.010588 0.000000 7.07017 0.44337 17.90948 0.000000 -0.010588 -0.000000 8.15118 3.21980 2.91197 0.005616 0.000347 -0.005793 9.76558 3.21980 8.97169 -0.005616 0.000347 0.005793 2.92612 0.38543 20.96034 -0.005616 -0.000347 0.005793 1.31172 0.38543 14.90062 0.005616 -0.000347 -0.005793 2.19319 0.68015 3.23693 0.011391 -0.013438 -0.006012 5.82108 0.68015 8.68873 -0.011391 -0.013438 0.006012 8.88411 2.92508 20.63539 -0.011391 0.013438 0.006012 5.25622 2.92508 15.18358 0.011391 0.013438 -0.006012 9.17931 3.18049 3.97841 -0.009022 -0.004573 -0.015319 8.73745 3.18049 7.90526 0.009022 -0.004573 0.015319 1.89799 0.42474 19.89391 0.009022 0.004573 0.015319 2.33985 0.42474 15.96705 -0.009022 0.004573 -0.015319 8.78679 3.53646 1.58789 -0.000742 -0.002831 0.013257 9.12998 3.53646 10.29577 0.000742 -0.002831 -0.013257 2.29052 0.06877 22.28442 0.000742 0.002831 -0.013257 1.94732 0.06877 13.57654 -0.000742 0.002831 0.013257 7.46900 1.89503 2.79597 0.007189 0.020647 0.004623 10.44776 1.89503 9.08769 -0.007189 0.020647 -0.004623 3.60830 1.71020 21.07634 -0.007189 -0.020647 -0.004623 0.62954 1.71020 14.78462 0.007189 -0.020647 0.004623 10.61861 1.58832 1.04961 -0.001818 0.001333 -0.009394 7.29815 1.58832 10.83406 0.001818 0.001333 0.009394 0.45869 2.01691 22.82270 0.001818 -0.001333 0.009394 3.77915 2.01691 13.03826 -0.001818 -0.001333 -0.009394 5.01601 2.37565 1.64138 -0.001696 0.012170 0.001017 2.99826 2.37565 10.28428 0.001696 0.012170 -0.001017 6.06129 1.22958 22.23094 0.001696 -0.012170 -0.001017 8.07904 1.22958 13.58803 -0.001696 -0.012170 0.001017 7.93280 0.39886 0.46433 0.004078 0.015611 -0.012870 0.08147 0.39886 11.46133 -0.004078 0.015611 0.012870 3.14450 3.20637 23.40798 -0.004078 -0.015611 0.012870 10.99583 3.20637 12.41099 0.004078 -0.015611 -0.012870 7.66106 1.05815 6.68621 -0.004675 -0.005823 -0.005190 10.25571 1.05815 5.19746 0.004675 -0.005823 0.005190 3.41625 2.54708 17.18611 0.004675 0.005823 0.005190 0.82159 2.54708 18.67485 -0.004675 0.005823 -0.005190 2.68901 1.77341 6.71918 -0.002220 0.007100 -0.006170 5.32527 1.77341 5.20648 0.002220 0.007100 0.006170 8.38830 1.83182 17.15313 0.002220 -0.007100 0.006170 5.75203 1.83182 18.66583 -0.002220 -0.007100 -0.006170 12.74888 3.18237 4.22187 -0.002530 -0.002844 -0.004913 5.16788 3.18237 7.66180 0.002530 -0.002844 0.004913 -1.67158 0.42286 19.65045 0.002530 0.002844 0.004913 5.90942 0.42286 16.21051 -0.002530 0.002844 -0.004913 11.14273 1.35881 1.85262 0.012753 0.000952 0.006920 6.77403 1.35881 10.03104 -0.012753 0.000952 -0.006920 -0.06543 2.24642 22.01969 -0.012753 -0.000952 -0.006920 4.30327 2.24642 13.84127 0.012753 -0.000952 0.006920 10.00952 2.33462 1.27354 0.004620 0.001819 0.004905 7.90725 2.33462 10.61013 -0.004620 0.001819 -0.004905 1.06779 1.27061 22.59877 -0.004620 -0.001819 -0.004905 3.17006 1.27061 13.26219 0.004620 -0.001819 0.004905 4.53246 1.51587 1.56224 -0.004631 -0.000195 0.005389 3.48181 1.51587 10.36342 0.004631 -0.000195 -0.005389 6.54484 2.08936 22.31007 0.004631 0.000195 -0.005389 7.59549 2.08936 13.50890 -0.004631 0.000195 0.005389 5.83707 2.18494 2.15091 0.001636 -0.000870 0.013056 2.17721 2.18494 9.77475 -0.001636 -0.000870 -0.013056 5.24023 1.42029 21.72141 -0.001636 0.000870 -0.013056 8.90010 1.42029 14.09756 0.001636 0.000870 0.013056 7.67394 0.98883 1.20533 -0.007255 0.004616 -0.000118 0.34033 0.98883 10.72032 0.007255 0.004616 0.000118 3.40336 2.61640 22.66698 0.007255 -0.004616 0.000118 10.73697 2.61640 13.15199 -0.007255 -0.004616 -0.000118 3.39362 0.26590 23.79536 -0.007891 0.004000 -0.005868 0.84422 0.26590 12.06560 0.007891 0.004000 0.005868 7.68368 3.33933 0.07695 0.007891 -0.004000 0.005868 10.23308 3.33933 11.80671 -0.007891 -0.004000 -0.005868 7.05767 0.70682 7.39129 -0.001176 -0.002594 0.007492 0.95661 0.70682 4.53437 0.001176 -0.002594 -0.007492 4.01964 2.89841 16.48103 0.001176 0.002594 -0.007492 10.12070 2.89841 19.33794 -0.001176 0.002594 0.007492 8.08436 1.85952 7.10339 0.009240 0.005623 0.014728 9.83241 1.85952 4.78028 -0.009240 0.005623 -0.014728 2.99295 1.74571 16.76893 -0.009240 -0.005623 -0.014728 1.24489 1.74571 19.09203 0.009240 -0.005623 0.014728 3.02313 0.97300 7.19289 -0.007497 -0.013234 -0.001659 4.99115 0.97300 4.73277 0.007497 -0.013234 0.001659 8.05418 2.63223 16.67942 0.007497 0.013234 0.001659 6.08616 2.63223 19.13955 -0.007497 0.013234 -0.001659 1.83173 1.54023 6.29129 -0.010466 -0.007509 -0.007331 6.18254 1.54023 5.63437 0.010466 -0.007509 0.007331 9.24557 2.06500 17.58102 0.010466 0.007509 0.007331 4.89476 2.06500 18.23795 -0.010466 0.007509 -0.007331 2.72037 2.36753 3.72676 0.007941 0.004528 -0.000544 5.29390 2.36753 8.19890 -0.007941 0.004528 0.000544 8.35693 1.23770 20.14556 -0.007941 -0.004528 0.000544 5.78340 1.23770 15.67341 0.007941 -0.004528 -0.000544 7.73374 0.37075 3.66050 0.004292 0.001309 -0.009942 0.28054 0.37075 8.26516 -0.004292 0.001309 0.009942 3.34357 3.23448 20.21182 -0.004292 -0.001309 0.009942 10.79676 3.23448 15.60715 0.004292 -0.001309 -0.009942 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6337170586 eV energy without entropy= -511.6337170586 energy(sigma->0) = -511.63371706 d Force = 0.4927151E-03[ 0.306E-03, 0.679E-03] d Energy = 0.5128966E-03-0.202E-04 d Force = 0.9198006E+00[ 0.919E+00, 0.920E+00] d Ewald = 0.1170307E+01-0.251E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000513 1 .order -0.000517 -0.000704 -0.000329 (g-gl).g = 0.186E-02 g.g = 0.191E-02 gl.gl = 0.162E-02 g(Force) = 0.186E-02 g(Stress)= 0.445E-04 ortho = 0.457E-04 gamma = 1.15270 trial = 0.35918 opt step = 0.67338 (harmonic = 0.67338) maximal distance =0.00171021 next E = -511.633864 (d E = -0.00066) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3158253E-03 (-0.6010663E-02) number of electron 320.0000006 magnetization augmentation part 24.5064064 magnetization free energy = -0.505798820361E+03 energy without entropy= -0.505798820361E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.8043853E-04 (-0.1157234E-03) number of electron 320.0000006 magnetization augmentation part 24.5075163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 1.1330 free energy = -0.505798900800E+03 energy without entropy= -0.505798900800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.1464241E-04 (-0.2935121E-05) number of electron 320.0000006 magnetization augmentation part 24.5077435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3567 1.0580 1.6554 free energy = -0.505798886157E+03 energy without entropy= -0.505798886157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.3007641E-05 (-0.1207097E-05) number of electron 320.0000006 magnetization augmentation part 24.5077435 magnetization free energy = -0.505798883150E+03 energy without entropy= -0.505798883150E+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 -38.9427 2 -38.9427 3 -39.2788 4 -39.2788 5 -95.7017 6 -95.7017 7 -95.7017 8 -95.7017 9 -75.3733 10 -75.3733 11 -75.3733 12 -75.3733 13 -75.3000 14 -75.3000 15 -75.3000 16 -75.3000 17 -75.3043 18 -75.3043 19 -75.3043 20 -75.3043 21 -75.3486 22 -75.3486 23 -75.3486 24 -75.3486 25 -75.2473 26 -75.2473 27 -75.2473 28 -75.2473 29 -75.1138 30 -75.1138 31 -75.1138 32 -75.1138 33 -75.3263 34 -75.3262 35 -75.3263 36 -75.3262 37 -75.7214 38 -75.7214 39 -75.7214 40 -75.7214 41 -75.3410 42 -75.3410 43 -75.3410 44 -75.3410 45 -75.4512 46 -75.4512 47 -75.4512 48 -75.4512 49 -38.8423 50 -38.8423 51 -38.8423 52 -38.8423 53 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0.402E+02 -.361E+02 0.584E+01 -.467E+02 0.406E+02 -.521E+00 0.647E+01 -.452E+01 -.798E-04 -.431E-03 -.616E-03 0.531E+01 0.402E+02 0.361E+02 -.584E+01 -.467E+02 -.406E+02 0.521E+00 0.647E+01 0.452E+01 0.798E-04 -.431E-03 0.616E-03 ----------------------------------------------------------------------------------------------- -.351E-11 -.110E-10 0.736E-10 0.171E-12 0.213E-13 0.426E-12 0.233E-14 0.160E-13 -.622E-14 0.582E-11 0.482E-11 0.221E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 -1.88784 0.00000 11.96744 -0.000000 0.000000 -0.000000 4.00703 3.16276 5.96283 -0.000000 0.002329 0.000000 7.07014 0.44258 17.90939 0.000000 -0.002329 -0.000000 8.15097 3.21974 2.91226 -0.011654 0.014543 -0.024622 9.76499 3.21974 8.97164 0.011654 0.014543 0.024622 2.92620 0.38561 20.95996 0.011654 -0.014543 0.024622 1.31218 0.38561 14.90059 -0.011654 -0.014543 -0.024622 2.19288 0.68039 3.23645 0.024592 -0.027451 -0.001841 5.82118 0.68039 8.68922 -0.024592 -0.027451 0.001841 8.88429 2.92495 20.63577 -0.024592 0.027451 0.001841 5.25599 2.92495 15.18301 0.024592 0.027451 -0.001841 9.17923 3.18033 3.97823 -0.007220 -0.004369 -0.005535 8.73673 3.18033 7.90566 0.007220 -0.004369 0.005535 1.89794 0.42502 19.89399 0.007220 0.004369 0.005535 2.34044 0.42502 15.96656 -0.007220 0.004369 -0.005535 8.78669 3.53694 1.58817 -0.005336 -0.010318 0.018808 9.12927 3.53694 10.29572 0.005336 -0.010318 -0.018808 2.29048 0.06841 22.28405 0.005336 0.010318 -0.018808 1.94790 0.06841 13.57650 -0.005336 0.010318 0.018808 7.46835 1.89500 2.79626 0.013985 0.026679 0.005517 10.44761 1.89500 9.08763 -0.013985 0.026679 -0.005517 3.60882 1.71034 21.07596 -0.013985 -0.026679 -0.005517 0.62956 1.71034 14.78459 0.013985 -0.026679 0.005517 10.61809 1.58849 1.04984 0.004570 -0.005274 -0.006624 7.29787 1.58849 10.83406 -0.004570 -0.005274 0.006624 0.45908 2.01685 22.82238 -0.004570 0.005274 0.006624 3.77930 2.01685 13.03816 0.004570 0.005274 -0.006624 5.01582 2.37569 1.64170 -0.001657 0.015107 0.000873 2.99824 2.37569 10.28397 0.001657 0.015107 -0.000873 6.06135 1.22965 22.23052 0.001657 -0.015107 -0.000873 8.07893 1.22965 13.58825 -0.001657 -0.015107 0.000873 7.93209 0.39963 0.46403 0.009502 0.015999 -0.007817 0.08197 0.39963 11.46164 -0.009502 0.015999 0.007817 3.14508 3.20572 23.40819 -0.009502 -0.015999 0.007817 10.99520 3.20572 12.41058 0.009502 -0.015999 -0.007817 7.66043 1.05836 6.68646 0.007717 0.001267 -0.009381 10.25553 1.05836 5.19743 -0.007717 0.001267 0.009381 3.41674 2.54698 17.18576 -0.007717 -0.001267 0.009381 0.82164 2.54698 18.67479 0.007717 -0.001267 -0.009381 2.68862 1.77335 6.71900 0.010972 0.000815 0.002299 5.32544 1.77335 5.20667 -0.010972 0.000815 -0.002299 8.38855 1.83200 17.15322 -0.010972 -0.000815 -0.002299 5.75173 1.83200 18.66555 0.010972 -0.000815 0.002299 12.74794 3.18235 4.22170 0.001424 0.019162 -0.000122 5.16802 3.18235 7.66219 -0.001424 0.019162 0.000122 -1.67077 0.42300 19.65052 -0.001424 -0.019162 0.000122 5.90915 0.42300 16.21003 0.001424 -0.019162 -0.000122 11.14241 1.35896 1.85290 0.010237 0.001320 0.001879 6.77356 1.35896 10.03100 -0.010237 0.001320 -0.001879 -0.06524 2.24639 22.01932 -0.010237 -0.001320 -0.001879 4.30362 2.24639 13.84122 0.010237 -0.001320 0.001879 10.00914 2.33466 1.27392 0.000886 0.007086 0.005053 7.90682 2.33466 10.60997 -0.000886 0.007086 -0.005053 1.06803 1.27069 22.59830 -0.000886 -0.007086 -0.005053 3.17035 1.27069 13.26225 0.000886 -0.007086 0.005053 4.53200 1.51607 1.56242 -0.002285 -0.000368 0.006614 3.48206 1.51607 10.36324 0.002285 -0.000368 -0.006614 6.54517 2.08928 22.30980 0.002285 0.000368 -0.006614 7.59511 2.08928 13.50898 -0.002285 0.000368 0.006614 5.83686 2.18512 2.15145 -0.002240 -0.001747 0.010465 2.17720 2.18512 9.77421 0.002240 -0.001747 -0.010465 5.24031 1.42023 21.72077 0.002240 0.001747 -0.010465 8.89997 1.42023 14.09801 -0.002240 0.001747 0.010465 7.67348 0.98909 1.20570 -0.009322 0.000598 -0.007626 0.34059 0.98909 10.71997 0.009322 0.000598 0.007626 3.40369 2.61625 22.66653 0.009322 -0.000598 0.007626 10.73659 2.61625 13.15225 -0.009322 -0.000598 -0.007626 3.39376 0.26588 23.79470 -0.010099 0.006528 -0.003337 0.84461 0.26588 12.06584 0.010099 0.006528 0.003337 7.68341 3.33946 0.07752 0.010099 -0.006528 0.003337 10.23256 3.33946 11.80638 -0.010099 -0.006528 -0.003337 7.05741 0.70663 7.39143 -0.005769 -0.002778 0.014080 0.95665 0.70663 4.53424 0.005769 -0.002778 -0.014080 4.01976 2.89871 16.48079 0.005769 0.002778 -0.014080 10.12052 2.89871 19.33798 -0.005769 0.002778 0.014080 8.08442 1.85961 7.10377 0.002172 -0.001662 0.012266 9.83154 1.85961 4.78012 -0.002172 -0.001662 -0.012266 2.99275 1.74574 16.76845 -0.002172 0.001662 -0.012266 1.24563 1.74574 19.09210 0.002172 0.001662 0.012266 3.02281 0.97266 7.19274 -0.011223 -0.002502 -0.007140 4.99125 0.97266 4.73293 0.011223 -0.002502 0.007140 8.05436 2.63269 16.67948 0.011223 0.002502 0.007140 6.08592 2.63269 19.13929 -0.011223 0.002502 -0.007140 1.83157 1.54005 6.29110 -0.016744 -0.008235 -0.011111 6.18249 1.54005 5.63457 0.016744 -0.008235 0.011111 9.24560 2.06529 17.58112 0.016744 0.008235 0.011111 4.89468 2.06529 18.23765 -0.016744 0.008235 -0.011111 2.72058 2.36742 3.72679 0.005829 -0.001191 -0.008857 5.29348 2.36742 8.19888 -0.005829 -0.001191 0.008857 8.35659 1.23792 20.14543 -0.005829 0.001191 0.008857 5.78369 1.23792 15.67334 0.005829 0.001191 -0.008857 7.73356 0.37117 3.66031 0.003751 -0.013810 -0.004106 0.28050 0.37117 8.26536 -0.003751 -0.013810 0.004106 3.34361 3.23417 20.21191 -0.003751 0.013810 0.004106 10.79667 3.23417 15.60686 0.003751 0.013810 -0.004106 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6338784791 eV energy without entropy= -511.6338784791 energy(sigma->0) = -511.63387848 d Force = 0.1363418E-03[ 0.505E-05, 0.268E-03] d Energy = 0.1614205E-03-0.251E-04 d Force = 0.8038871E+00[ 0.804E+00, 0.804E+00] d Ewald = 0.1023030E+01-0.219E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.9741318E-03 (-0.9227942E-02) number of electron 320.0000006 magnetization augmentation part 24.5030928 magnetization free energy = -0.505797912026E+03 energy without entropy= -0.505797912026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) :-0.7078557E-04 (-0.1861587E-03) number of electron 320.0000006 magnetization augmentation part 24.5069062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 1.2511 free energy = -0.505797982811E+03 energy without entropy= -0.505797982811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.2150046E-04 (-0.1046582E-04) number of electron 320.0000006 magnetization augmentation part 24.5092378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 1.0901 1.9224 free energy = -0.505797961311E+03 energy without entropy= -0.505797961311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.3996392E-05 (-0.1862924E-05) number of electron 320.0000006 magnetization augmentation part 24.5092378 magnetization free energy = -0.505797957314E+03 energy without entropy= -0.505797957314E+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 -38.9402 2 -38.9402 3 -39.2787 4 -39.2787 5 -95.6996 6 -95.6996 7 -95.6996 8 -95.6996 9 -75.3748 10 -75.3748 11 -75.3748 12 -75.3748 13 -75.2954 14 -75.2954 15 -75.2954 16 -75.2954 17 -75.3055 18 -75.3055 19 -75.3055 20 -75.3055 21 -75.3476 22 -75.3476 23 -75.3476 24 -75.3476 25 -75.2453 26 -75.2453 27 -75.2453 28 -75.2453 29 -75.1109 30 -75.1109 31 -75.1109 32 -75.1109 33 -75.3243 34 -75.3243 35 -75.3243 36 -75.3243 37 -75.7205 38 -75.7204 39 -75.7205 40 -75.7204 41 -75.3370 42 -75.3370 43 -75.3370 44 -75.3370 45 -75.4496 46 -75.4496 47 -75.4496 48 -75.4496 49 -38.8377 50 -38.8377 51 -38.8377 52 -38.8377 53 -38.7668 54 -38.7668 55 -38.7668 56 -38.7668 57 -38.5911 58 -38.5911 59 -38.5911 60 -38.5911 61 -38.7452 62 -38.7452 63 -38.7452 64 -38.7452 65 -38.9776 66 -38.9776 67 -38.9776 68 -38.9776 69 -38.9220 70 -38.9221 71 -38.9220 72 -38.9221 73 -39.1021 74 -39.1021 75 -39.1021 76 -39.1021 77 -38.9220 78 -38.9220 79 -38.9220 80 -38.9220 81 -38.7722 82 -38.7722 83 -38.7722 84 -38.7722 85 -38.8732 86 -38.8733 87 -38.8732 88 -38.8733 89 -39.0294 90 -39.0294 91 -39.0294 92 -39.0294 93 -38.9260 94 -38.9260 95 -38.9260 96 -38.9260 E-fermi : -1.2324 XC(G=0): -8.3611 alpha+bet : -6.8211 Fermi energy: -1.2324116521 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0794 2.00000 2 -24.0783 2.00000 3 -24.0770 2.00000 4 -24.0758 2.00000 5 -20.6042 2.00000 6 -20.5972 2.00000 7 -20.4144 2.00000 8 -20.3854 2.00000 9 -20.2948 2.00000 10 -20.2754 2.00000 11 -20.1624 2.00000 12 -20.1585 2.00000 13 -20.1353 2.00000 14 -20.1232 2.00000 15 -20.1191 2.00000 16 -20.0979 2.00000 17 -20.0366 2.00000 18 -20.0328 2.00000 19 -20.0265 2.00000 20 -19.9883 2.00000 21 -19.9803 2.00000 22 -19.9546 2.00000 23 -19.9521 2.00000 24 -19.9178 2.00000 25 -19.9001 2.00000 26 -19.8969 2.00000 27 -19.8148 2.00000 28 -19.8046 2.00000 29 -19.7815 2.00000 30 -19.7761 2.00000 31 -19.7682 2.00000 32 -19.7553 2.00000 33 -19.6925 2.00000 34 -19.6921 2.00000 35 -19.6911 2.00000 36 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-2.1770 2.00000 140 -2.1737 2.00000 141 -2.1519 2.00000 142 -2.0641 2.00000 143 -2.0529 2.00000 144 -1.9898 2.00000 145 -1.8068 2.00000 146 -1.7985 2.00000 147 -1.7883 2.00000 148 -1.7703 2.00000 149 -1.7333 2.00000 150 -1.7264 2.00000 151 -1.7214 2.00000 152 -1.7080 2.00000 153 -1.7027 2.00000 154 -1.6998 2.00000 155 -1.6991 2.00000 156 -1.6871 2.00000 157 -1.6519 2.00000 158 -1.5955 2.00000 159 -1.5370 2.00000 160 -1.5114 2.00000 161 3.8901 0.00000 162 4.3277 0.00000 163 4.3667 0.00000 164 5.1986 0.00000 165 5.7745 0.00000 166 6.3885 0.00000 167 6.8432 0.00000 168 6.9088 0.00000 169 6.9132 0.00000 170 7.1093 0.00000 171 7.1241 0.00000 172 7.2082 0.00000 173 7.2094 0.00000 174 7.2529 0.00000 175 7.3202 0.00000 176 7.3429 0.00000 177 7.4507 0.00000 178 7.4514 0.00000 179 7.6105 0.00000 180 7.8386 0.00000 181 7.8445 0.00000 182 7.9568 0.00000 183 8.0182 0.00000 184 8.0908 0.00000 185 8.1953 0.00000 186 8.2088 0.00000 187 8.2824 0.00000 188 8.3679 0.00000 189 8.5301 0.00000 190 8.5731 0.00000 191 8.6042 0.00000 192 8.6868 0.00000 193 8.7027 0.00000 194 8.7210 0.00000 195 9.0113 0.00000 196 9.0150 0.00000 197 9.0614 0.00000 198 9.2002 0.00000 199 9.2282 0.00000 200 9.2470 0.00000 201 9.2512 0.00000 202 9.3601 0.00000 203 9.4684 0.00000 204 9.5002 0.00000 205 9.5577 0.00000 206 9.6025 0.00000 207 9.6429 0.00000 208 9.7173 0.00000 209 9.8194 0.00000 210 9.8246 0.00000 211 9.8398 0.00000 212 9.8485 0.00000 213 10.1641 0.00000 214 10.2587 0.00000 215 10.3216 0.00000 216 10.3303 0.00000 217 10.4156 0.00000 218 10.4725 0.00000 219 10.4763 0.00000 220 10.5988 0.00000 221 10.6458 0.00000 222 10.6632 0.00000 223 10.7104 0.00000 224 10.7258 0.00000 k-point 2 : 0.3333 -0.0000 0.0000 band No. band energies occupation 1 -24.0738 2.00000 2 -24.0728 2.00000 3 -24.0720 2.00000 4 -24.0705 2.00000 5 -20.5811 2.00000 6 -20.5792 2.00000 7 -20.4442 2.00000 8 -20.4322 2.00000 9 -20.3038 2.00000 10 -20.2998 2.00000 11 -20.2602 2.00000 12 -20.2180 2.00000 13 -20.1940 2.00000 14 -20.1413 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2.33469 1.27453 0.002090 0.005234 0.002716 7.90588 2.33469 10.60956 -0.002090 0.005234 -0.002716 1.06849 1.27055 22.59716 -0.002090 -0.005234 -0.002716 3.17062 1.27055 13.26213 0.002090 -0.005234 0.002716 4.53113 1.51617 1.56277 0.003464 0.007830 0.007403 3.48224 1.51617 10.36272 -0.003464 0.007830 -0.007403 6.54536 2.08906 22.30892 -0.003464 -0.007830 -0.007403 7.59425 2.08906 13.50897 0.003464 -0.007830 0.007403 5.83616 2.18513 2.15226 -0.008272 -0.000366 0.005846 2.17721 2.18513 9.77323 0.008272 -0.000366 -0.005846 5.24033 1.42010 21.71943 0.008272 0.000366 -0.005846 8.89928 1.42010 14.09846 -0.008272 0.000366 0.005846 7.67221 0.98930 1.20600 -0.011361 0.000138 -0.010061 0.34116 0.98930 10.71950 0.011361 0.000138 0.010061 3.40428 2.61593 22.66569 0.011361 -0.000138 0.010061 10.73533 2.61593 13.15219 -0.011361 -0.000138 -0.010061 3.39378 0.26598 23.79341 -0.003140 0.009781 0.005046 0.84533 0.26598 12.06588 0.003140 0.009781 -0.005046 7.68271 3.33926 0.07828 0.003140 -0.009781 -0.005046 10.23116 3.33926 11.80581 -0.003140 -0.009781 0.005046 7.05658 0.70634 7.39177 0.001049 0.002237 0.005697 0.95679 0.70634 4.53372 -0.001049 0.002237 -0.005697 4.01991 2.89890 16.47992 -0.001049 -0.002237 -0.005697 10.11970 2.89890 19.33797 0.001049 -0.002237 0.005697 8.08400 1.85955 7.10436 -0.002474 -0.006560 0.009047 9.82988 1.85955 4.77973 0.002474 -0.006560 -0.009047 2.99249 1.74569 16.76733 0.002474 0.006560 -0.009047 1.24662 1.74569 19.09196 -0.002474 0.006560 0.009047 3.02212 0.97219 7.19229 -0.009023 -0.000334 -0.006774 4.99125 0.97219 4.73320 0.009023 -0.000334 0.006774 8.05437 2.63305 16.67940 0.009023 0.000334 0.006774 6.08524 2.63305 19.13849 -0.009023 0.000334 -0.006774 1.83102 1.53959 6.29054 -0.002993 -0.001899 -0.005001 6.18235 1.53959 5.63496 0.002993 -0.001899 0.005001 9.24547 2.06564 17.58115 0.002993 0.001899 0.005001 4.89414 2.06564 18.23674 -0.002993 0.001899 -0.005001 2.72074 2.36713 3.72659 0.005982 0.006470 -0.006881 5.29263 2.36713 8.19891 -0.005982 0.006470 0.006881 8.35575 1.23810 20.14511 -0.005982 -0.006470 0.006881 5.78386 1.23810 15.67278 0.005982 -0.006470 -0.006881 7.73289 0.37130 3.66005 0.002258 -0.010459 -0.009574 0.28048 0.37130 8.26544 -0.002258 -0.010459 0.009574 3.34360 3.23393 20.21164 -0.002258 0.010459 0.009574 10.79601 3.23393 15.60625 0.002258 0.010459 -0.009574 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -511.6343542570 eV energy without entropy= -511.6343542570 energy(sigma->0) = -511.63435426 d Force = 0.4012101E-03[ 0.212E-03, 0.591E-03] d Energy = 0.4757778E-03-0.746E-04 d Force =-0.8279420E+00[-0.829E+00,-0.827E+00] d Ewald = 0.1438993E-01-0.842E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000476 1 .order -0.000468 -0.000663 -0.000274 (g-gl).g = 0.150E-02 g.g = 0.153E-02 gl.gl = 0.191E-02 g(Force) = 0.140E-02 g(Stress)= 0.129E-03 ortho = 0.722E-04 gamma = 0.78453 trial = 0.41761 opt step = 0.71108 (harmonic = 0.71108) maximal distance =0.00188009 next E = -511.634443 (d E = -0.00056) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 4.9 % volume of typ 2: 2.1 % volume of typ 3: 7.6 % volume of typ 4: 0.8 % total charge # of ion s p d tot ------------------------------------------ 1 0.272 0.423 0.278 0.972 2 0.272 0.423 0.278 0.972 3 0.267 0.411 0.266 0.944 4 0.267 0.411 0.266 0.944 5 1.052 1.900 0.806 3.758 6 1.052 1.900 0.806 3.758 7 1.052 1.900 0.806 3.758 8 1.052 1.900 0.806 3.758 9 1.265 2.902 0.015 4.183 10 1.265 2.902 0.015 4.183 11 1.265 2.902 0.015 4.183 12 1.265 2.902 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 2.897 0.015 4.180 18 1.268 2.897 0.015 4.180 19 1.268 2.897 0.015 4.180 20 1.268 2.897 0.015 4.180 21 1.266 2.902 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 1.231 2.992 0.012 4.236 34 1.231 2.992 0.012 4.236 35 1.231 2.992 0.012 4.236 36 1.231 2.992 0.012 4.236 37 1.236 2.978 0.012 4.226 38 1.236 2.978 0.012 4.226 39 1.236 2.978 0.012 4.226 40 1.236 2.978 0.012 4.226 41 1.231 2.991 0.012 4.233 42 1.231 2.991 0.012 4.233 43 1.231 2.991 0.012 4.233 44 1.231 2.991 0.012 4.233 45 1.231 2.992 0.012 4.235 46 1.231 2.992 0.012 4.235 47 1.231 2.992 0.012 4.235 48 1.231 2.992 0.012 4.235 49 0.149 0.006 0.000 0.155 50 0.149 0.006 0.000 0.155 51 0.149 0.006 0.000 0.155 52 0.149 0.006 0.000 0.155 53 0.147 0.006 0.000 0.154 54 0.147 0.006 0.000 0.154 55 0.147 0.006 0.000 0.154 56 0.147 0.006 0.000 0.154 57 0.147 0.006 0.000 0.154 58 0.147 0.006 0.000 0.154 59 0.147 0.006 0.000 0.154 60 0.147 0.006 0.000 0.154 61 0.149 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 0.146 0.006 0.000 0.153 74 0.146 0.006 0.000 0.153 75 0.146 0.006 0.000 0.153 76 0.146 0.006 0.000 0.153 77 0.144 0.006 0.000 0.150 78 0.144 0.006 0.000 0.150 79 0.144 0.006 0.000 0.150 80 0.144 0.006 0.000 0.150 81 0.147 0.006 0.000 0.153 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 62.24 127.70 4.86 194.80 total amount of memory used by VASP MPI-rank0 318516. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 177350. kBytes fftplans : 13999. kBytes grid : 64603. kBytes one-center: 778. kBytes wavefun : 31786. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 4051.032 User time (sec): 4045.379 System time (sec): 5.654 Elapsed time (sec): 4061.624 Maximum memory used (kb): 402084. Average memory used (kb): N/A Minor page faults: 385257 Major page faults: 0 Voluntary context switches: 1539