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KittonYone新虫 (初入文坛)
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[求助]
计算LDOS时的INCAR文件参数设置
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我设置了INCAR文件之后,结果没有输出DOSCAR文件,求各为大神相助.是在之前的构型基础上再作一步非自洽计算 INCAR: Startparameter for this Run: SYSTEM =MgYZr ENCUT = 500 NWRITE = 2 write-flag & timer PREC = Accurate ISTART = 1 default if WAVECAR exists ICHARG = 11 read CHGCAR and charge density kept constant ISPIN = 2 spin polarized calculation? INIWAV = 1 electr: 0-lowe 1-rand 2-diag NELM = 150 NELMIN = 6; NELMDL= -5 # of ELM steps EDIFF = 1E-05 stopping-criterion for ELM VOSKOWN = 1 NPAR = 4 LWAVE = .FALSE. LCHARG = .FALSE. Electronic Relaxation 2 IALGO = 38 algorithm LDIAG = T sub-space diagonalisation LREAL = Auto real-space projection ALGO = Fast DOS related values: NBANDS = 200 ISMEAR = -5 tetrahedron method with Bloechl corrections LMAXMIX = 2 LORBIT = 11 EMIN = 10 EMAX = 0 NEDOS = 600 number of grid points in DOS Ionic Relaxation EDIFFG = 1E-03 stopping-criterion for IOM NSW = 0 number of steps for IOM IBRION = -1 default if NSW=1, ions not moved ISYM = 2 0-nonsym 1-usesym 2-use sym efficiently MAXMIX = 40 POTIM = 0.5 OUTCAR: vasp.5.3.3 18Dez12 (build Oct 22 2013 13:19:32) complex executed on LinuxIFC date 2014.07.26 09:49:47 running on 16 total cores distrk: each k-point on 16 cores, 1 groups distr: one band on NCORES_PER_BAND= 4 cores, 4 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE Zr_sv 04Jan2005 POTCAR: PAW_PBE Mg 13Apr2007 VRHFIN =Mg: s2p0 LEXCH = PE EATOM = 23.0369 eV, 1.6932 Ry TITEL = PAW_PBE Mg 13Apr2007 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 24.305; ZVAL = 2.000 mass and valenz RCORE = 2.000 outmost cutoff radius RWIGS = 2.880; RWIGS = 1.524 wigner-seitz radius (au A) ENMAX = 126.143; ENMIN = 94.607 eV RCLOC = 1.506 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 454.734 DEXC = 0.000 RMAX = 2.045 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.025 radius for radial grids RDEPT = 1.942 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -1259.6230 2.0000 2 0 0.50 -79.8442 2.0000 2 1 1.50 -46.6121 6.0000 3 0 0.50 -4.7055 2.0000 3 1 0.50 -1.3660 0.0000 3 2 1.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -4.7054661 23 2.000 0 27.2116520 23 2.000 1 1.3605826 23 2.000 1 27.2116520 23 2.000 2 -1.3605826 23 2.000 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 Zr_sv 04Jan2005 VRHFIN =r: 4s4p5s4d LEXCH = PE EATOM = 1284.2219 eV, 94.3876 Ry TITEL = PAW_PBE Zr_sv 04Jan2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.200 partial core radius POMASS = 91.224; ZVAL = 12.000 mass and valenz RCORE = 2.500 outmost cutoff radius RWIGS = 3.070; RWIGS = 1.625 wigner-seitz radius (au A) ENMAX = 229.898; ENMIN = 172.424 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 461.257 DEXC = 0.000 RMAX = 2.561 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.597 radius for radial grids RDEPT = 2.007 core radius for aug-charge Atomic configuration 11 entries n l j E occ. 1 0 0.50 -17820.0161 2.0000 2 0 0.50 -2467.0882 2.0000 2 1 1.50 -2199.6095 6.0000 3 0 0.50 -402.4863 2.0000 3 1 1.50 -315.3675 6.0000 3 2 2.50 -172.4472 10.0000 4 0 0.50 -52.4146 2.0000 5 0 0.50 -3.8421 1.0000 4 1 1.50 -30.5054 6.0000 4 2 2.50 -2.3341 3.0000 4 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 0 -52.4145962 23 2.200 0 -3.8421270 23 2.500 1 -30.5053914 23 2.200 1 20.4087390 23 2.200 2 -2.3340816 23 2.500 2 -0.6120942 23 2.500 3 -4.0817478 23 2.500 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 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 = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 18.90 optimisation between [QCUT,QGAM] = [ 11.34, 22.87] = [ 36.00,146.41] Ry Optimized for a Real-space Cutoff 1.27 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 11.338 28.265 0.52E-04 0.10E-03 0.69E-07 0 9 11.338 10.429 0.44E-04 0.80E-04 0.54E-07 1 8 11.338 13.073 0.25E-03 0.26E-03 0.63E-07 1 8 11.338 9.625 0.20E-03 0.22E-03 0.56E-07 2 8 11.338 4.652 0.23E-03 0.91E-05 0.47E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 15.12 optimisation between [QCUT,QGAM] = [ 11.34, 22.83] = [ 36.00,145.93] Ry Optimized for a Real-space Cutoff 1.52 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 11.338 12.107 0.25E-04 0.17E-04 0.51E-07 0 10 11.338 9.948 0.49E-04 0.35E-04 0.12E-06 1 10 11.338 3.563 0.20E-04 0.52E-05 0.48E-07 1 10 11.338 4.524 0.21E-03 0.12E-03 0.44E-06 2 9 11.338 87.261 0.14E-03 0.22E-04 0.23E-06 2 9 11.338 70.950 0.14E-03 0.22E-04 0.23E-06 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 Zr_sv 04Jan2005 : energy of atom 2 EATOM=-1284.2219 kinetic energy error for atom= 0.0049 (will be added to EATOM!!) POSCAR: Mg 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 0.223 0.111 0.590- 9 3.15 7 3.15 5 3.16 17 3.16 13 3.17 3 3.17 6 3.27 2 3.27 8 3.28 2 0.111 0.222 0.535- 4 3.16 10 3.16 18 3.16 14 3.16 6 3.16 8 3.16 21 3.17 19 3.18 31 3.19 13 3.26 1 3.27 3 3.28 3 0.223 0.446 0.590- 5 3.15 15 3.15 11 3.15 9 3.15 1 3.17 13 3.18 2 3.28 10 3.28 4 3.29 4 0.111 0.555 0.534- 21 3.16 14 3.16 2 3.16 16 3.16 6 3.16 10 3.16 12 3.16 23 3.17 33 3.17 15 3.27 5 3.28 3 3.29 5 0.221 0.777 0.590- 3 3.15 15 3.15 1 3.16 17 3.16 7 3.17 11 3.17 6 3.27 12 3.27 4 3.28 6 0.111 0.889 0.535- 8 3.16 4 3.16 18 3.16 12 3.16 16 3.16 2 3.16 23 3.17 19 3.17 35 3.17 5 3.27 1 3.27 17 3.27 7 0.556 0.112 0.590- 1 3.15 9 3.15 13 3.16 15 3.16 5 3.17 11 3.18 12 3.26 14 3.27 8 3.27 8 0.445 0.222 0.534- 27 3.16 14 3.16 16 3.16 12 3.16 6 3.16 10 3.16 2 3.16 19 3.17 25 3.17 7 3.27 1 3.28 9 3.29 9 0.554 0.444 0.590- 1 3.15 7 3.15 11 3.15 3 3.15 17 3.17 15 3.18 16 3.28 10 3.28 8 3.29 10 0.444 0.556 0.535- 12 3.16 2 3.16 16 3.16 4 3.16 18 3.16 8 3.16 21 3.17 29 3.17 27 3.17 3 3.28 11 3.28 9 3.28 11 0.556 0.777 0.590- 17 3.15 13 3.15 3 3.15 9 3.15 5 3.17 7 3.18 12 3.28 10 3.28 18 3.29 12 0.445 0.889 0.535- 18 3.16 10 3.16 8 3.16 14 3.16 6 3.16 4 3.16 29 3.17 23 3.18 25 3.19 7 3.26 5 3.27 11 3.28 13 0.888 0.110 0.590- 17 3.15 11 3.15 7 3.16 15 3.16 1 3.17 3 3.18 2 3.26 14 3.27 18 3.27 14 0.778 0.222 0.535- 4 3.16 18 3.16 8 3.16 16 3.16 12 3.16 2 3.16 31 3.17 25 3.17 33 3.17 13 3.27 15 3.27 7 3.27 15 0.890 0.444 0.590- 5 3.15 3 3.15 7 3.16 13 3.16 17 3.17 9 3.18 16 3.26 14 3.27 4 3.27 16 0.778 0.555 0.535- 8 3.16 10 3.16 4 3.16 14 3.16 6 3.16 18 3.16 27 3.17 35 3.18 33 3.19 15 3.26 17 3.27 9 3.28 17 0.889 0.779 0.590- 11 3.15 13 3.15 1 3.16 5 3.16 15 3.17 9 3.17 6 3.27 16 3.27 18 3.28 18 0.778 0.889 0.534- 29 3.16 14 3.16 12 3.16 2 3.16 6 3.16 10 3.16 16 3.16 35 3.17 31 3.17 13 3.27 17 3.28 11 3.29 19 0.222 0.111 0.482- 20 3.15 23 3.15 35 3.15 27 3.16 25 3.16 8 3.17 31 3.17 21 3.17 6 3.17 2 3.18 24 3.20 26 3.22 20 0.113 0.224 0.429- 21 3.15 28 3.15 22 3.15 19 3.15 26 3.15 31 3.15 32 3.17 24 3.17 36 3.19 46 3.26 37 3.26 38 3.29 21 0.222 0.444 0.482- 20 3.15 33 3.16 4 3.16 31 3.16 23 3.16 10 3.17 27 3.17 29 3.17 19 3.17 2 3.17 28 3.18 22 3.22 22 0.112 0.556 0.428- 20 3.15 30 3.15 28 3.15 32 3.17 24 3.17 34 3.19 38 3.19 48 3.19 40 3.19 21 3.22 23 3.22 33 3.22 23 0.222 0.778 0.482- 30 3.15 19 3.15 35 3.15 21 3.16 33 3.16 4 3.17 25 3.17 29 3.17 6 3.17 12 3.18 24 3.20 22 3.22 24 0.111 0.889 0.428- 22 3.17 26 3.17 36 3.17 30 3.17 34 3.17 20 3.17 23 3.20 35 3.20 19 3.20 40 3.22 37 3.22 49 3.22 25 0.556 0.111 0.482- 33 3.15 31 3.15 30 3.15 27 3.16 29 3.16 19 3.16 23 3.17 8 3.17 14 3.17 12 3.19 32 3.20 26 3.22 26 0.444 0.223 0.428- 34 3.15 20 3.15 28 3.15 32 3.17 24 3.17 30 3.19 44 3.19 42 3.19 37 3.19 27 3.22 19 3.22 25 3.22 27 0.556 0.444 0.482- 34 3.15 25 3.16 8 3.16 33 3.16 19 3.16 10 3.17 21 3.17 29 3.17 35 3.17 16 3.17 28 3.18 26 3.22 28 0.444 0.556 0.429- 30 3.15 20 3.15 34 3.15 22 3.15 36 3.15 26 3.15 29 3.18 21 3.18 27 3.18 38 3.25 45 3.25 44 3.25 29 0.556 0.778 0.482- 30 3.15 31 3.16 18 3.16 25 3.16 35 3.16 10 3.17 27 3.17 21 3.17 23 3.17 12 3.17 28 3.18 36 3.22 30 0.445 0.887 0.429- 29 3.15 28 3.15 36 3.15 23 3.15 22 3.15 25 3.15 32 3.17 24 3.17 26 3.19 42 3.26 40 3.26 45 3.29 31 0.889 0.111 0.482- 33 3.15 25 3.15 20 3.15 29 3.16 21 3.16 35 3.16 19 3.17 18 3.17 14 3.17 2 3.19 32 3.20 36 3.22 32 0.778 0.222 0.428- 22 3.17 26 3.17 36 3.17 20 3.17 30 3.17 34 3.17 42 3.20 46 3.20 48 3.20 31 3.20 33 3.20 25 3.20 33 0.889 0.444 0.482- 25 3.15 31 3.15 34 3.15 21 3.16 27 3.16 23 3.16 35 3.17 4 3.17 14 3.17 16 3.19 32 3.20 22 3.22 34 0.776 0.555 0.429- 27 3.15 28 3.15 26 3.15 35 3.15 36 3.15 33 3.15 32 3.17 24 3.17 22 3.19 48 3.26 49 3.26 44 3.29 35 0.889 0.778 0.482- 34 3.15 23 3.15 19 3.15 29 3.16 31 3.16 18 3.17 33 3.17 27 3.17 6 3.17 16 3.18 24 3.20 36 3.22 36 0.777 0.888 0.428- 30 3.15 34 3.15 28 3.15 32 3.17 24 3.17 20 3.19 45 3.19 46 3.19 49 3.19 29 3.22 35 3.22 31 3.22 37 0.222 0.113 0.374- 44 3.13 46 3.15 43 3.17 38 3.17 42 3.17 41 3.18 106 3.18 40 3.18 49 3.18 26 3.19 24 3.22 20 3.26 38 0.223 0.447 0.374- 40 3.13 106 3.13 45 3.15 44 3.15 105 3.15 48 3.16 39 3.17 37 3.17 46 3.17 22 3.19 28 3.25 20 3.29 39 0.109 0.557 0.321- 106 3.13 41 3.14 107 3.14 47 3.15 55 3.16 40 3.17 38 3.17 53 3.17 65 3.17 48 3.17 105 3.19 108 3.22 40 0.224 0.778 0.374- 38 3.13 42 3.15 39 3.17 45 3.17 48 3.17 41 3.18 107 3.18 37 3.18 49 3.18 22 3.19 24 3.22 30 3.26 41 0.111 0.889 0.321- 39 3.14 43 3.14 50 3.14 55 3.18 51 3.18 67 3.18 40 3.18 37 3.18 49 3.18 107 3.22 108 3.22 106 3.22 42 0.556 0.110 0.374- 40 3.15 46 3.16 48 3.16 44 3.16 45 3.17 37 3.17 43 3.17 47 3.18 26 3.19 32 3.20 107 3.22 30 3.26 43 0.443 0.219 0.321- 108 3.13 41 3.14 106 3.14 47 3.15 51 3.16 37 3.17 44 3.17 59 3.17 57 3.17 42 3.17 105 3.19 107 3.22 44 0.553 0.442 0.374- 37 3.13 108 3.13 45 3.15 38 3.15 105 3.15 42 3.16 43 3.17 49 3.17 48 3.17 26 3.19 28 3.25 34 3.29 45 0.558 0.777 0.374- 49 3.13 107 3.13 38 3.15 44 3.15 105 3.15 46 3.16 50 3.17 40 3.17 42 3.17 36 3.19 28 3.25 30 3.29 46 0.890 0.112 0.374- 37 3.15 42 3.16 48 3.16 45 3.16 38 3.17 49 3.17 50 3.17 47 3.18 36 3.19 32 3.20 106 3.22 20 3.26 47 0.778 0.222 0.321- 50 3.15 43 3.15 39 3.15 63 3.18 57 3.18 65 3.18 42 3.18 46 3.18 48 3.18 107 3.19 108 3.19 106 3.19 48 0.888 0.444 0.374- 49 3.15 42 3.16 46 3.16 38 3.16 44 3.17 40 3.17 39 3.17 47 3.18 22 3.19 32 3.20 108 3.22 34 3.26 49 0.887 0.776 0.374- 45 3.13 48 3.15 50 3.17 44 3.17 46 3.17 41 3.18 108 3.18 37 3.18 40 3.18 36 3.19 24 3.22 34 3.26 50 0.781 0.891 0.321- 107 3.13 41 3.14 108 3.14 47 3.15 67 3.16 49 3.17 45 3.17 61 3.17 63 3.17 46 3.17 105 3.19 106 3.22 51 0.222 0.113 0.268- 59 3.13 63 3.15 43 3.16 106 3.17 57 3.17 53 3.17 41 3.18 67 3.18 55 3.18 58 3.20 56 3.22 52 3.26 52 0.112 0.224 0.213- 60 3.15 54 3.15 58 3.16 71 3.16 64 3.16 81 3.16 69 3.17 56 3.17 68 3.18 63 3.26 51 3.26 53 3.28 53 0.223 0.447 0.268- 106 3.12 55 3.13 61 3.15 59 3.15 105 3.16 65 3.16 63 3.17 39 3.17 51 3.17 54 3.19 60 3.25 52 3.28 54 0.112 0.556 0.215- 52 3.15 60 3.15 62 3.16 56 3.16 64 3.16 66 3.18 53 3.19 55 3.20 65 3.20 73 3.22 71 3.22 83 3.23 55 0.224 0.778 0.268- 53 3.13 57 3.15 39 3.16 107 3.17 65 3.17 61 3.17 41 3.18 51 3.18 67 3.18 54 3.20 56 3.22 62 3.26 56 0.111 0.889 0.214- 54 3.16 58 3.16 68 3.16 62 3.17 66 3.17 52 3.17 73 3.21 69 3.21 85 3.21 55 3.22 67 3.22 51 3.22 57 0.555 0.110 0.268- 55 3.15 63 3.16 65 3.16 59 3.16 61 3.17 43 3.17 51 3.17 47 3.18 58 3.20 107 3.20 64 3.21 62 3.26 58 0.444 0.223 0.215- 66 3.15 60 3.15 52 3.16 56 3.16 64 3.16 62 3.18 59 3.19 51 3.20 57 3.20 69 3.22 77 3.22 75 3.23 59 0.553 0.442 0.268- 108 3.12 51 3.13 61 3.15 53 3.15 105 3.16 57 3.16 65 3.17 43 3.17 67 3.17 58 3.19 60 3.25 66 3.28 60 0.444 0.556 0.213- 62 3.15 52 3.15 66 3.15 58 3.15 68 3.15 54 3.15 71 3.18 79 3.18 77 3.18 53 3.25 59 3.25 61 3.25 61 0.558 0.777 0.268- 107 3.12 67 3.13 53 3.15 59 3.15 105 3.16 63 3.16 57 3.17 50 3.17 55 3.17 68 3.19 60 3.25 62 3.28 62 0.445 0.888 0.213- 60 3.15 68 3.15 54 3.16 79 3.16 64 3.16 75 3.16 73 3.17 56 3.17 58 3.18 57 3.26 55 3.26 61 3.28 63 0.890 0.112 0.268- 51 3.15 57 3.16 65 3.16 61 3.16 53 3.17 50 3.17 67 3.17 47 3.18 68 3.20 106 3.20 64 3.21 52 3.26 64 0.778 0.222 0.214- 62 3.16 52 3.16 66 3.16 68 3.16 54 3.16 58 3.16 63 3.21 57 3.21 65 3.21 81 3.21 75 3.21 83 3.21 65 0.888 0.445 0.268- 67 3.15 63 3.16 57 3.16 53 3.16 59 3.17 39 3.17 55 3.17 47 3.18 54 3.20 108 3.20 64 3.21 66 3.26 66 0.776 0.555 0.213- 60 3.15 58 3.15 68 3.16 77 3.16 64 3.16 83 3.16 85 3.17 56 3.17 54 3.18 65 3.26 67 3.26 59 3.28 67 0.887 0.776 0.268- 61 3.13 65 3.15 50 3.16 108 3.17 63 3.17 59 3.17 41 3.18 51 3.18 55 3.18 68 3.20 56 3.22 66 3.26 68 0.777 0.888 0.215- 62 3.15 60 3.15 66 3.16 56 3.16 64 3.16 52 3.18 61 3.19 67 3.20 63 3.20 85 3.22 79 3.22 81 3.23 69 0.222 0.111 0.160- 73 3.15 85 3.15 77 3.16 75 3.16 52 3.17 81 3.17 71 3.17 76 3.17 74 3.18 70 3.18 56 3.21 58 3.22 70 0.111 0.222 0.107- 86 3.16 78 3.16 74 3.16 82 3.16 72 3.16 99 3.16 76 3.16 87 3.17 89 3.17 71 3.18 69 3.18 81 3.19 71 0.222 0.445 0.160- 83 3.15 73 3.16 52 3.16 81 3.16 72 3.17 77 3.17 79 3.17 69 3.17 70 3.18 78 3.18 60 3.18 54 3.22 72 0.111 0.556 0.107- 101 3.16 84 3.16 82 3.16 74 3.16 70 3.16 80 3.16 78 3.16 71 3.17 91 3.17 89 3.17 73 3.17 83 3.18 73 0.221 0.778 0.160- 69 3.15 85 3.15 71 3.16 83 3.16 62 3.17 75 3.17 79 3.17 72 3.17 74 3.18 80 3.18 56 3.21 54 3.22 74 0.111 0.889 0.107- 72 3.16 76 3.16 86 3.16 80 3.16 84 3.16 70 3.16 91 3.16 87 3.16 103 3.16 73 3.18 69 3.18 85 3.18 75 0.556 0.112 0.160- 77 3.15 83 3.15 81 3.15 69 3.16 79 3.16 62 3.16 73 3.17 82 3.17 76 3.18 80 3.19 64 3.21 58 3.23 76 0.444 0.222 0.107- 93 3.16 80 3.16 82 3.16 74 3.16 84 3.16 70 3.16 78 3.16 77 3.17 87 3.17 95 3.17 69 3.17 75 3.18 77 0.555 0.444 0.160- 75 3.15 69 3.16 66 3.16 83 3.16 76 3.17 79 3.17 71 3.17 85 3.17 84 3.18 78 3.18 60 3.18 58 3.22 78 0.444 0.556 0.107- 80 3.16 70 3.16 84 3.16 72 3.16 76 3.16 86 3.16 89 3.17 97 3.17 95 3.17 71 3.18 79 3.18 77 3.18 79 0.556 0.778 0.160- 81 3.15 85 3.16 62 3.16 75 3.16 86 3.17 77 3.17 71 3.17 73 3.17 80 3.18 78 3.18 60 3.18 68 3.22 80 0.444 0.889 0.107- 76 3.16 78 3.16 74 3.16 82 3.16 86 3.16 93 3.16 72 3.16 91 3.17 97 3.17 79 3.18 73 3.18 75 3.19 81 0.888 0.111 0.160- 79 3.15 83 3.15 75 3.15 85 3.16 71 3.16 52 3.16 69 3.17 82 3.17 86 3.18 70 3.19 64 3.21 68 3.23 82 0.778 0.222 0.107- 86 3.16 72 3.16 76 3.16 84 3.16 70 3.16 80 3.16 99 3.16 93 3.16 101 3.16 81 3.17 83 3.17 75 3.17 83 0.889 0.444 0.160- 71 3.15 81 3.15 75 3.15 73 3.16 77 3.16 66 3.16 85 3.17 82 3.17 72 3.18 84 3.19 64 3.21 54 3.23 84 0.778 0.556 0.107- 72 3.16 78 3.16 74 3.16 82 3.16 76 3.16 101 3.16 86 3.16 103 3.17 95 3.17 77 3.18 85 3.18 83 3.19 85 0.889 0.779 0.160- 69 3.15 73 3.15 79 3.16 81 3.16 66 3.17 83 3.17 77 3.17 86 3.17 74 3.18 84 3.18 56 3.21 68 3.22 86 0.778 0.889 0.107- 99 3.16 70 3.16 82 3.16 74 3.16 80 3.16 84 3.16 78 3.16 79 3.17 103 3.17 97 3.17 85 3.17 81 3.18 87 0.223 0.111 0.054- 93 3.15 95 3.15 91 3.16 103 3.16 74 3.16 76 3.17 70 3.17 99 3.17 89 3.17 94 3.26 92 3.26 88 3.27 88 0.111 0.222 0.999- 104 3.15 100 3.16 92 3.16 90 3.16 96 3.16 94 3.17 89 3.26 87 3.27 99 3.27 89 0.223 0.446 0.054- 91 3.15 97 3.15 95 3.15 101 3.15 78 3.17 87 3.17 72 3.17 70 3.17 99 3.18 96 3.24 90 3.26 88 3.26 90 0.111 0.555 0.999- 102 3.15 100 3.16 92 3.16 88 3.16 96 3.16 98 3.17 89 3.26 91 3.26 101 3.26 91 0.221 0.777 0.054- 101 3.15 89 3.15 87 3.16 103 3.16 74 3.16 72 3.17 80 3.17 93 3.17 97 3.17 90 3.26 92 3.26 98 3.27 92 0.111 0.889 0.999- 88 3.16 102 3.16 98 3.16 90 3.16 94 3.16 104 3.16 91 3.26 87 3.26 103 3.26 93 0.555 0.112 0.055- 87 3.15 95 3.15 76 3.16 99 3.16 101 3.16 80 3.16 82 3.16 91 3.17 97 3.18 94 3.26 98 3.27 100 3.28 94 0.445 0.222 0.999- 98 3.15 100 3.16 92 3.16 102 3.16 96 3.16 88 3.17 95 3.26 87 3.26 93 3.26 95 0.554 0.444 0.054- 87 3.15 97 3.15 89 3.15 93 3.15 78 3.17 103 3.17 76 3.17 84 3.17 101 3.18 96 3.24 94 3.26 102 3.26 96 0.444 0.556 1.000- 98 3.16 88 3.16 102 3.16 90 3.16 104 3.16 94 3.16 97 3.24 89 3.24 95 3.24 97 0.556 0.777 0.054- 103 3.15 95 3.15 89 3.15 99 3.15 78 3.17 91 3.17 86 3.17 80 3.17 93 3.18 96 3.24 104 3.26 98 3.26 98 0.445 0.889 0.999- 94 3.15 100 3.16 92 3.16 104 3.16 96 3.16 90 3.17 97 3.26 91 3.27 93 3.27 99 0.888 0.110 0.055- 103 3.15 97 3.15 86 3.16 101 3.16 93 3.16 70 3.16 82 3.16 87 3.17 89 3.18 104 3.26 88 3.27 100 3.28 100 0.778 0.222 0.999- 90 3.16 94 3.16 104 3.16 102 3.16 98 3.16 88 3.16 99 3.28 93 3.28 101 3.28 101 0.890 0.445 0.055- 91 3.15 89 3.15 72 3.16 99 3.16 93 3.16 84 3.16 82 3.16 103 3.17 95 3.18 90 3.26 102 3.27 100 3.28 102 0.778 0.555 0.999- 90 3.15 100 3.16 92 3.16 94 3.16 96 3.16 104 3.17 95 3.26 103 3.27 101 3.27 103 0.889 0.779 0.054- 99 3.15 97 3.15 87 3.16 91 3.16 74 3.16 86 3.17 84 3.17 101 3.17 95 3.17 104 3.26 92 3.26 102 3.27 104 0.778 0.889 0.999- 88 3.15 100 3.16 92 3.16 98 3.16 96 3.16 102 3.17 97 3.26 103 3.26 99 3.26 105 0.444 0.556 0.321- 107 3.08 106 3.08 108 3.08 38 3.15 45 3.15 44 3.15 53 3.16 59 3.16 61 3.16 39 3.19 50 3.19 43 3.19 106 0.119 0.232 0.321- 105 3.08 53 3.12 39 3.13 38 3.13 43 3.14 51 3.17 37 3.18 47 3.19 63 3.20 41 3.22 50 3.22 46 3.22 107 0.446 0.881 0.321- 105 3.08 61 3.12 50 3.13 45 3.13 39 3.14 55 3.17 40 3.18 47 3.19 57 3.20 41 3.22 43 3.22 42 3.22 108 0.768 0.554 0.321- 105 3.08 59 3.12 43 3.13 44 3.13 50 3.14 67 3.17 49 3.18 47 3.19 65 3.20 41 3.22 39 3.22 48 3.22 LATTYP: Found a hexagonal cell. ALAT = 9.4814729839 C/A-ratio = 5.1687799590 Lattice vectors: A1 = ( 8.2111965135, -4.7407364156, 0.0000000000) A2 = ( -0.0000000882, 9.4814729839, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 49.0076475407) 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 hexagonal supercell. Subroutine GETGRP returns: Found 3 space group operations (whereof 1 operations were pure point group operations) out of a pool of 24 trial point group operations. The static configuration has the point symmetry C_1 . The point group associated with its full space group is C_3 . 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 hexagonal supercell. Subroutine GETGRP returns: Found 3 space group operations (whereof 1 operations were pure point group operations) out of a pool of 24 trial point group operations. The dynamic configuration has the point symmetry C_1 . The point group associated with its full space group is C_3 . Analysis of magnetic symmetry: ===================================================================== Subroutine MAGSYM returns: Found 3 space group operations (whereof 1 operations were pure point group operations) out of a pool of 3 trial space group operations (whereof 1 operations were pure point group operations) and found also 1 'primitive' translations The magnetic configuration has the point symmetry C_1 . The point group associated with its full space group is C_3 . irot : 1 -------------------------------------------------------------------- isymop: 1 0 0 0 1 0 0 0 1 gtrans: 0.0000000 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 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) ( 97-> 97) ( 98-> 98) ( 99-> 99) ( 100-> 100) ( 101-> 101) ( 102-> 102) ( 103-> 103) ( 104-> 104) ( 105-> 105) ( 106-> 106) ( 107-> 107) ( 108-> 108) irot : 2 -------------------------------------------------------------------- isymop: 0 -1 0 1 -1 0 0 0 1 gtrans: 0.0000000 0.6666667 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 17) ( 2-> 16) ( 3-> 9) ( 4-> 8) ( 5-> 1) ( 6-> 6) ( 7-> 13) ( 8-> 18) ( 9-> 11) ( 10-> 10) ( 11-> 3) ( 12-> 2) ( 13-> 15) ( 14-> 14) ( 15-> 7) ( 16-> 12) ( 17-> 5) ( 18-> 4) ( 19-> 35) ( 20-> 34) ( 21-> 27) ( 22-> 26) ( 23-> 19) ( 24-> 24) ( 25-> 31) ( 26-> 36) ( 27-> 29) ( 28-> 28) ( 29-> 21) ( 30-> 20) ( 31-> 33) ( 32-> 32) ( 33-> 25) ( 34-> 30) ( 35-> 23) ( 36-> 22) ( 37-> 49) ( 38-> 44) ( 39-> 43) ( 40-> 37) ( 41-> 41) ( 42-> 46) ( 43-> 50) ( 44-> 45) ( 45-> 38) ( 46-> 48) ( 47-> 47) ( 48-> 42) ( 49-> 40) ( 50-> 39) ( 51-> 67) ( 52-> 66) ( 53-> 59) ( 54-> 58) ( 55-> 51) ( 56-> 56) ( 57-> 63) ( 58-> 68) ( 59-> 61) ( 60-> 60) ( 61-> 53) ( 62-> 52) ( 63-> 65) ( 64-> 64) ( 65-> 57) ( 66-> 62) ( 67-> 55) ( 68-> 54) ( 69-> 85) ( 70-> 84) ( 71-> 77) ( 72-> 76) ( 73-> 69) ( 74-> 74) ( 75-> 81) ( 76-> 86) ( 77-> 79) ( 78-> 78) ( 79-> 71) ( 80-> 70) ( 81-> 83) ( 82-> 82) ( 83-> 75) ( 84-> 80) ( 85-> 73) ( 86-> 72) ( 87-> 103) ( 88-> 102) ( 89-> 95) ( 90-> 94) ( 91-> 87) ( 92-> 92) ( 93-> 99) ( 94-> 104) ( 95-> 97) ( 96-> 96) ( 97-> 89) ( 98-> 88) ( 99-> 101) ( 100-> 100) ( 101-> 93) ( 102-> 98) ( 103-> 91) ( 104-> 90) ( 105-> 105) ( 106-> 108) ( 107-> 106) ( 108-> 107) irot : 3 -------------------------------------------------------------------- isymop: -1 1 0 -1 0 0 0 0 1 gtrans: 0.3333333 0.0000000 0.0000000 ptrans: 0.0000000 0.0000000 0.0000000 rotmap: ( 1-> 5) ( 2-> 12) ( 3-> 11) ( 4-> 18) ( 5-> 17) ( 6-> 6) ( 7-> 15) ( 8-> 4) ( 9-> 3) ( 10-> 10) ( 11-> 9) ( 12-> 16) ( 13-> 7) ( 14-> 14) ( 15-> 13) ( 16-> 2) ( 17-> 1) ( 18-> 8) ( 19-> 23) ( 20-> 30) ( 21-> 29) ( 22-> 36) ( 23-> 35) ( 24-> 24) ( 25-> 33) ( 26-> 22) ( 27-> 21) ( 28-> 28) ( 29-> 27) ( 30-> 34) ( 31-> 25) ( 32-> 32) ( 33-> 31) ( 34-> 20) ( 35-> 19) ( 36-> 26) ( 37-> 40) ( 38-> 45) ( 39-> 50) ( 40-> 49) ( 41-> 41) ( 42-> 48) ( 43-> 39) ( 44-> 38) ( 45-> 44) ( 46-> 42) ( 47-> 47) ( 48-> 46) ( 49-> 37) ( 50-> 43) ( 51-> 55) ( 52-> 62) ( 53-> 61) ( 54-> 68) ( 55-> 67) ( 56-> 56) ( 57-> 65) ( 58-> 54) ( 59-> 53) ( 60-> 60) ( 61-> 59) ( 62-> 66) ( 63-> 57) ( 64-> 64) ( 65-> 63) ( 66-> 52) ( 67-> 51) ( 68-> 58) ( 69-> 73) ( 70-> 80) ( 71-> 79) ( 72-> 86) ( 73-> 85) ( 74-> 74) ( 75-> 83) ( 76-> 72) ( 77-> 71) ( 78-> 78) ( 79-> 77) ( 80-> 84) ( 81-> 75) ( 82-> 82) ( 83-> 81) ( 84-> 70) ( 85-> 69) ( 86-> 76) ( 87-> 91) ( 88-> 98) ( 89-> 97) ( 90-> 104) ( 91-> 103) ( 92-> 92) ( 93-> 101) ( 94-> 90) ( 95-> 89) ( 96-> 96) ( 97-> 95) ( 98-> 102) ( 99-> 93) ( 100-> 100) ( 101-> 99) ( 102-> 88) ( 103-> 87) ( 104-> 94) ( 105-> 105) ( 106-> 107) ( 107-> 108) ( 108-> 106) Automatic generation of k-mesh. generate k-points for: 2 2 1 Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 1.000000 120.000000 0.000000 0.000000 -1.000000 0.000000 0.666667 0.000000 3 1.000000 120.000000 0.000000 0.000000 1.000000 0.333333 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 2 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 3.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.060892 0.000000 0.000000 3.000000 |
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2楼2014-07-28 09:23:42