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VASP优化单层MoS2 已有1人参与
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求助大家！ 刚接触计算，小白一枚，VASP优化单层MoS2出现问题，请大家帮忙，先谢过啦！下面是得到的OUTCAR vasp.5.2.2 15Apr09 complex executed on LinuxIFC date 2016.07.14 11:10:32 running on 16 nodes distr: one band on 16 nodes, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE S 17Jan2003 POTCAR: PAW_PBE Mo 08Apr2002 POTCAR: PAW_PBE S 17Jan2003 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 17Jan2003 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 280.000; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = .000 RMAX = 2.867 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids QCUT = -4.360; QGAM = 8.721 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.900 0 .000 23 1.900 1 .000 23 1.900 1 .000 23 1.900 2 .000 23 1.900 local pseudopotential read in partial core-charges 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 Mo 08Apr2002 VRHFIN =Mo: 4p5s4d LEXCH = PE EATOM = 217.5180 eV, 15.9871 Ry TITEL = PAW_PBE Mo 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.200 partial core radius POMASS = 95.940; ZVAL = 6.000 mass and valenz RCORE = 2.750 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 224.584; ENMIN = 168.438 eV RCLOC = 2.111 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 345.278 DEXC = -.088 RMAX = 3.077 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.815 radius for radial grids QCUT = -4.063; QGAM = 8.126 optimization parameters Description l E TYP RCUT TYP RCUT 2 .000 23 2.500 2 .000 23 2.500 0 .000 23 2.600 0 1.000 23 2.600 1 .400 23 2.750 1 2.000 23 2.750 3 .000 7 .000 local pseudopotential read in partial core-charges read in atomic valenz-charges 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 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 = 6 number of lm-projection operators is LMMAX = 18 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 11.31, 22.82] = [ 35.82,145.81] Ry Optimized for a Real-space Cutoff 1.20 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 11.310 5.487 0.16E-04 0.16E-05 0.46E-08 0 8 11.310 85.627 0.16E-03 0.19E-03 0.53E-07 1 8 11.310 3.530 0.26E-04 0.29E-04 0.19E-07 1 8 11.310 42.714 0.18E-03 0.19E-03 0.90E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 13.61 optimisation between [QCUT,QGAM] = [ 11.43, 22.86] = [ 36.58,146.31] Ry Optimized for a Real-space Cutoff 1.61 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 2 10 11.429 3.671 0.34E-05 0.78E-05 0.63E-07 2 10 11.429 29.382 0.94E-04 0.31E-03 0.10E-05 0 11 11.429 26.379 0.16E-04 0.40E-05 0.39E-07 0 11 11.429 49.709 0.13E-04 0.36E-04 0.47E-06 1 11 11.429 7.852 0.22E-04 0.23E-04 0.47E-07 1 11 11.429 10.693 0.67E-04 0.90E-04 0.26E-06 PAW_PBE S 17Jan2003 : energy of atom 1 EATOM= -276.8230 kinetic energy error for atom= 0.0020 (will be added to EATOM!!) PAW_PBE Mo 08Apr2002 : energy of atom 2 EATOM= -217.5180 kinetic energy error for atom= 0.0017 (will be added to EATOM!!) POSCAR: MoS2 positions in direct lattice |
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2楼2016-07-14 17:45:55
