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计算石墨烯体系能量的 OUTCAR文件如下  vasp.5.2.12 26May11 complex executed on LinuxIFC date 2015.12.19 02:44:47 running on 24 nodes distr: one band on 1 nodes, 24 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 VRHFIN =C: s2p2 LEXCH = PE EATOM = 147.1560 eV, 10.8157 Ry TITEL = PAW_PBE C 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 12.011; ZVAL = 4.000 mass and valenz RCORE = 1.500 outmost cutoff radius RWIGS = 1.630; RWIGS = .863 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 644.873 DEXC = .000 RMAX = 2.266 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.501 radius for radial grids RDEPT = 1.300 core radius for aug-charge QCUT = -5.516; QGAM = 11.032 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 .000 23 1.200 1 .000 23 1.500 1 2.500 23 1.500 2 .000 7 1.500 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 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 11.31, 22.87] = [ 35.82,146.48] Ry Optimized for a Real-space Cutoff 1.03 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 11.310 5.582 0.48E-04 0.13E-03 0.16E-07 0 7 11.310 69.432 0.20E-03 0.89E-03 0.19E-06 1 6 11.310 2.780 0.41E-04 0.48E-04 0.42E-07 1 6 11.310 4.549 0.12E-03 0.21E-03 0.99E-07 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0076 (will be added to EATOM!!) POSCAR: graphite\(0\0\-1) 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- 10 1.28 50 1.28 2 1.42 2 0.143 0.071 0.000- 3 1.28 13 1.28 1 1.42 3 0.200 0.000 0.000- 2 1.28 42 1.28 4 1.42 4 0.343 0.071 0.000- 5 1.28 15 1.28 3 1.42 5 0.400 0.000 0.000- 4 1.28 44 1.28 6 1.42 6 0.543 0.071 0.000- 7 1.28 17 1.28 5 1.42 7 0.600 0.000 0.000- 6 1.28 46 1.28 8 1.42 8 0.743 0.071 0.000- 9 1.28 19 1.28 7 1.42 9 0.800 0.000 0.000- 8 1.28 48 1.28 10 1.42 10 0.943 0.071 0.000- 1 1.28 11 1.28 9 1.42 11 0.000 0.200 0.000- 20 1.28 10 1.28 12 1.42 12 0.143 0.271 0.000- 13 1.28 23 1.28 11 1.42 13 0.200 0.200 0.000- 12 1.28 2 1.28 14 1.42 14 0.343 0.271 0.000- 15 1.28 25 1.28 13 1.42 15 0.400 0.200 0.000- 14 1.28 4 1.28 16 1.42 16 0.543 0.271 0.000- 17 1.28 27 1.28 15 1.42 17 0.600 0.200 0.000- 16 1.28 6 1.28 18 1.42 18 0.743 0.271 0.000- 19 1.28 29 1.28 17 1.42 19 0.800 0.200 0.000- 18 1.28 8 1.28 20 1.42 20 0.943 0.271 0.000- 11 1.28 21 1.28 19 1.42 21 0.000 0.400 0.000- 30 1.28 20 1.28 22 1.42 22 0.143 0.471 0.000- 23 1.28 33 1.28 21 1.42 23 0.200 0.400 0.000- 22 1.28 12 1.28 24 1.42 24 0.343 0.471 0.000- 25 1.28 35 1.28 23 1.42 25 0.400 0.400 0.000- 24 1.28 14 1.28 26 1.42 26 0.543 0.471 0.000- 27 1.28 37 1.28 25 1.42 27 0.600 0.400 0.000- 26 1.28 16 1.28 28 1.42 28 0.743 0.471 0.000- 29 1.28 39 1.28 27 1.42 29 0.800 0.400 0.000- 28 1.28 18 1.28 30 1.42 30 0.943 0.471 0.000- 21 1.28 31 1.28 29 1.42 31 0.000 0.600 0.000- 40 1.28 30 1.28 32 1.42 32 0.143 0.671 0.000- 33 1.28 43 1.28 31 1.42 33 0.200 0.600 0.000- 32 1.28 22 1.28 34 1.42 34 0.343 0.671 0.000- 35 1.28 45 1.28 33 1.42 35 0.400 0.600 0.000- 34 1.28 24 1.28 36 1.42 36 0.543 0.671 0.000- 37 1.28 47 1.28 35 1.42 37 0.600 0.600 0.000- 36 1.28 26 1.28 38 1.42 38 0.743 0.671 0.000- 39 1.28 49 1.28 37 1.42 39 0.800 0.600 0.000- 38 1.28 28 1.28 40 1.42 40 0.943 0.671 0.000- 31 1.28 41 1.28 39 1.42 41 0.000 0.800 0.000- 50 1.28 40 1.28 42 1.42 42 0.143 0.871 0.000- 43 1.28 3 1.28 41 1.42 43 0.200 0.800 0.000- 42 1.28 32 1.28 44 1.42 44 0.343 0.871 0.000- 45 1.28 5 1.28 43 1.42 45 0.400 0.800 0.000- 44 1.28 34 1.28 46 1.42 46 0.543 0.871 0.000- 47 1.28 7 1.28 45 1.42 47 0.600 0.800 0.000- 46 1.28 36 1.28 48 1.42 48 0.743 0.871 0.000- 49 1.28 9 1.28 47 1.42 49 0.800 0.800 0.000- 48 1.28 38 1.28 50 1.42 50 0.943 0.871 0.000- 41 1.28 1 1.28 49 1.42 LATTYP: Found a hexagonal cell. ALAT = 11.5000000000 C/A-ratio = 1.7391304348 Lattice vectors: A1 = ( 11.5000000000, 0.0000000000, 0.0000000000) A2 = ( -5.7500000000, 9.9592921435, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 20.0000000000) Subroutine PRICEL returns following result: LATTYP: Found a hexagonal cell. ALAT = 2.2999998620 C/A-ratio = 8.6956526957 Lattice vectors: A1 = ( 2.2999998620, 0.0000000000, 0.0000000000) A2 = ( -1.1499999310, 1.9918583092, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 20.0000000000) 25 primitive cells build up your supercell. Analysis of symmetry for initial positions (statically): Routine SETGRP: Setting up the symmetry group for a hexagonal supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 2 operations were pure point group operations) out of a pool of 24 trial point group operations. The static configuration has the point symmetry C_1h. The point group associated with its full space group is C_2h. Analysis of symmetry for dynamics (positions and initial velocities): Subroutine DYNSYM returns: Found 4 space group operations (whereof 2 operations were pure point group operations) Out of a pool of 4 trial space group operations (whereof 2 operations were pure point group operations) and found also 25 'primitive' translations The dynamic configuration has the point symmetry C_1h. The point group associated with its full space group is C_2h. KPOINTS: Automatic generation Automatic generation of k-mesh. |
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