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VASP2010

新虫 (正式写手)

应助: 13 (小学生)
金币: 109.7
散金: 613
红花: 12
帖子: 720
在线: 360小时
虫号: 1089854
注册: 2010-09-05
性别: GG
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】vasp计算Y2TIO7烧绿石我设置的输入文件 vasp却不能读入！请高手帮助！已有3人参与

poscar文件
SYSTEM = Y2TI207
10.09
0.0000000 5.0450000 5.0450000
5.0450000 0.0000000 5.0450000
5.0450000 5.0450000 0.0000000
4 4 14
Direct
      0.500000 0.500000 0.500000
      0.500000 1.500000  -1.000000
      1.500000  -1.000000 0.500000
      -1.000000 0.500000 1.500000
      0.000000 0.000000 0.000000
      0.000000 1.000000 0.500000
      1.000000 0.500000 0.000000
      0.500000 0.000000 1.000000
      -0.092307 0.342307 0.342307
      0.342307 0.907693  -0.092307
      0.342307  -0.092307 0.342307
      -0.092307 0.342307 0.907693
      0.342307 0.342307  -0.092307
      0.907693  -0.092307 0.342307
      0.092307 0.657693 1.092307
      -0.342307 0.092307  -0.342307
      -0.342307 1.092307 1.092307
      1.092307  -0.342307 0.657693
      -0.342307 0.657693 1.092307
      1.092307 1.092307  -0.342307
      0.375000 0.375000 0.375000
      -0.375000 0.625000 1.625000

INCAR文件：
SYSTEM = Y2TI2O7
ISTART = 0 ; ICHARG = 2
ISMEAR = 0 ; SIGA = 0.1
LREAL = Atuo
PERC = Accurate
ENCUT = 450
IBRION = 2
ISIF = 2
EDIFF =1E-4
EDIFFG = -0.3

KPOINTS 文件
Automatic mesh
0
Monkhorst - pack
3 3 3
0.0  0.0 0.0
这样的设置  我不知道有什么问题！而vasp却不能运行！怎么啦？

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1楼2010-09-25 09:54:37

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

VASP2010

新虫 (正式写手)

应助: 13 (小学生)
金币: 109.7
散金: 613
红花: 12
帖子: 720
在线: 360小时
虫号: 1089854
注册: 2010-09-05
性别: GG
专业: 凝聚态物性 II ：电子结构

outcar的输出

vi OUTCAR
vasp.4.6.35 3Apr08 complex
executed on             unknown date 2010.09.24  18:35:03
running on 1 nodes
distr:  one band on 1 nodes, 1 groups

--------------------------------------------------------------------------------------------------------

INCAR:
POTCAR: PAW Y_sv 10Feb1998
POTCAR: PAW Ti_sv 07Sep2000
POTCAR: PAW O 31May2000
POTCAR: PAW Y_sv 10Feb1998
VRHFIN =Y: 4s4p5s4d
LEXCH  = CA
EATOM  =  1049.7514 eV, 77.1545 Ry

TITEL  = PAW Y_sv 10Feb1998
LULTRA =       F use ultrasoft PP ?
IUNSCR =       1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 88.906; ZVAL = 11.000 mass and valenz
RCORE  = 2.600 outmost cutoff radius
RWIGS  = 3.430; RWIGS  = 1.815 wigner-seitz radius (au A)
ENMAX  =  211.836; ENMIN  =  158.877 eV
RCLOC  = 2.212 cutoff for local pot
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG =  363.258
DEXC =    .000
RMAX = 3.168 core radius for proj-oper
RDEP = 2.745 core radius for depl-charge
QCUT = -3.946; QGAM = 7.892 optimization parameters

Description
   l    E    TYP  RCUT TYP  RCUT
   0 .000    23  2.600
   0 .000    23  2.600
"OUTCAR" 217L, 13026C                                                                                                    2,2          Top
RCORE  = 2.300 outmost cutoff radius
RWIGS  = 2.300; RWIGS  = 1.217 wigner-seitz radius (au A)
ENMAX  =  274.719; ENMIN  =  206.039 eV
RCLOC  = 1.701 cutoff for local pot
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG =  482.848
DEXC =    .000
RMAX = 2.782 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.381 radius for radial grids
QCUT = -4.493; QGAM = 8.987 optimization parameters

Description
   l    E    TYP  RCUT TYP  RCUT
   0 .000    23  1.800
   0 .000    23  2.300
   0 .000    23  1.800
   0 .000    23  2.300
   1 .000    23  2.300
   1  -.100    23  2.300
   2 .000    23  2.300
   2 .000    23  2.300
   3 .000    7 .000
  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
  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
                                                                                                                        75,4       41%
  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       = 14.36
optimisation between [QCUT,QGAM] = [ 10.77, 21.69] = [ 32.49,131.70] Ry
Optimized for a Real-space Cutoff 1.46 Angstroem

l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q)  e(spline)
0    10 10.771    8.415 0.89E-05 0.12E-04 0.15E-07
0    10 10.771 10.115 0.32E-04 0.77E-04 0.93E-07
1    9 10.771    4.491 0.65E-04 0.88E-05 0.25E-07
1    9 10.771 12.215 0.11E-02 0.12E-03 0.50E-06
2    9 10.771    4.489 0.62E-04 0.17E-03 0.90E-07
2    9 10.771 42.651 0.13E-02 0.33E-02 0.15E-05
Optimization of the real space projectors (new method)

maximal supplied QI-value       = 16.25
optimisation between [QCUT,QGAM] = [ 10.73, 21.61] = [ 32.22,130.83] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem

l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q)  e(spline)
0    8 10.726    4.153 0.77E-05 0.70E-05 0.70E-08
0    8 10.726 13.322 0.80E-04 0.65E-04 0.34E-07
1    8 10.726    4.820 0.11E-03 0.87E-04 0.11E-07
1    8 10.726    4.841 0.14E-02 0.14E-03 0.49E-06
                                                                                                                        149,3       83%
  positions in direct lattice