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虫号: 4450757
注册: 2016-03-01
专业: 半导体材料

[求助] VASP优化单层MoS2 已有1人参与

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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