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yueluo0727

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[求助] 算能带时候报错，是因为NBANDS设置有问题还是？已有1人参与

[zsq@zsq BAND]$ mpirun -np 24 vasp
running on 24 nodes
distr:  one band on 1 nodes, 24 groups
vasp.5.2.12 26May11 complex
POSCAR found type information on POSCAR  Fe Ni
POSCAR found :  2 types and    16 ions
LDA part: xc-table for Pade appr. of Perdew

-----------------------------------------------------------------------------
|                                                                            |
|    EEEEEEE  RRRRRR RRRRRR OOOOOOO  RRRRRR    ###    ###    ###    |
|    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
|    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
|    EEEEE RRRRRR RRRRRR O    O  RRRRRR    #    #    #    |
|    E       R R R R O    O  R R                            |
|    E       R R R R O    O  R R    ###    ###    ###    |
|    EEEEEEE  R    R  R    R  OOOOOOO  R    R    ###    ###    ###    |
|                                                                            |
|                                                                            |
-----------------------------------------------------------------------------
INCAR
SYSTEM = VFe0.9375 Ni0.0625
ENCUT = 450
GGA = PE
ISTART = 1 ; ICHARG = 11
ISMEAR = -5 ;SIGMA = 0.2
NBANDS = 18
PREC = Accurate
POSCAR
Fe0.9375 Ni0.0625
1.00000000000000
   5.5570687070055049 -0.0000000000000000 -0.0000000000000000
-0.0000000000000000 5.5570687070055049 -0.0000000000000000
   0.0000000000000000 -0.0000000000000000 5.5570687070055049
Fe Ni
15    1
Direct
-0.0013843232303505  0.0013843232303505  0.0013843232303505
  0.2500000000000000  0.2500000000000000  0.2500000000000000
  0.5013843232303504  0.0013843232303505  0.0013843232303505
  0.7500000000000000  0.2500000000000000  0.2500000000000000
-0.0013843232303505  0.4986156767696495  0.0013843232303505
  0.2500000000000000  0.7500000000000000  0.2500000000000000
  0.5013843232303504  0.4986156767696495  0.0013843232303505
  0.7500000000000000  0.7500000000000000  0.2500000000000000
-0.0013843232303505  0.0013843232303505  0.4986156767696495
  0.2500000000000000  0.2500000000000000  0.7500000000000000
  0.5013843232303504  0.0013843232303505  0.4986156767696495
  0.7500000000000000  0.2500000000000000  0.7500000000000000
-0.0013843232303505  0.4986156767696495  0.4986156767696495
  0.5013843232303504  0.4986156767696495  0.4986156767696495
  0.7500000000000000  0.7500000000000000  0.7500000000000000
  0.2500000000000000  0.7500000000000000  0.7500000000000000

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

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1楼 2016-10-30 12:15:11

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souledge

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5.6埃的立方体内放了16个原子？？？？

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思想重于技巧，内涵重于表象

2楼2016-10-30 12:40:51

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yueluo0727

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引用回帖:

2楼: Originally posted by souledge at 2016-10-30 12:40:51
5.6埃的立方体内放了16个原子？？？？

是的，师兄给我了个体系，新手练习中。

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3楼2016-10-30 13:53:26

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lion_tiger

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贴出OUTCAR中的错误信息看看

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4楼2016-10-30 14:20:46

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5楼2016-10-30 21:02:42

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yueluo0727

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4楼: Originally posted by lion_tiger at 2016-10-30 14:20:46
贴出OUTCAR中的错误信息看看

vasp.5.2.12 26May11 complex
executed on          LinuxIFC date 2016.10.30  11:46:42
running on 24 nodes
distr:  one band on 1 nodes, 24 groups

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

INCAR:
POTCAR: PAW_PBE Fe 06Sep2000
POTCAR: PAW_PBE Ni 06Sep2000
POTCAR: PAW_PBE Fe 06Sep2000
VRHFIN =Fe:  d7 s1
LEXCH  = PE
EATOM  = 594.4687 eV, 43.6922 Ry

TITEL  = PAW_PBE Fe 06Sep2000
LULTRA =       F use ultrasoft PP ?
IUNSCR =       1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 55.847; ZVAL = 8.000 mass and valenz
RCORE  = 2.300 outmost cutoff radius
RWIGS  = 2.460; RWIGS  = 1.302 wigner-seitz radius (au A)
ENMAX  =  267.883; ENMIN  =  200.912 eV
RCLOC  = 1.701 cutoff for local pot
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG =  511.368
DEXC = -.022
RMAX = 2.817 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.442 radius for radial grids
QCUT = -4.437; QGAM = 8.874 optimization parameters

Description
   l    E    TYP  RCUT TYP  RCUT
   2 .000    23  2.300
   2 .000    23  2.300
   0 .000    23  2.300
   0 .000    23  2.300
   1  -.200    23  2.300
   1 .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=          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

POTCAR: PAW_PBE Ni 06Sep2000
VRHFIN =Ni:
LEXCH  = PE
EATOM  =  1077.9025 eV, 79.2236 Ry

TITEL  = PAW_PBE Ni 06Sep2000
LULTRA =       F use ultrasoft PP ?
IUNSCR =       1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 58.690; ZVAL = 10.000 mass and valenz
RCORE  = 2.300 outmost cutoff radius
RWIGS  = 2.430; RWIGS  = 1.286 wigner-seitz radius (au A)
ENMAX  =  269.533; ENMIN  =  202.150 eV
RCLOC  = 1.681 cutoff for local pot
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG =  544.565
DEXC = -.009
RMAX = 2.808 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.390 radius for radial grids
QCUT = -4.451; QGAM = 8.902 optimization parameters

Description
   l    E    TYP  RCUT TYP  RCUT
   2 .000    23  2.300
   2 .000    23  2.300
   0 .000    23  2.300
   0 .000    23  2.300
   1  -.200    23  2.300
   1 .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=          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

PAW_PBE Fe 06Sep2000                :
energy of atom  1    EATOM= -594.4687
kinetic energy error for atom= 0.0034 (will be added to EATOM!!)
PAW_PBE Ni 06Sep2000                :
energy of atom  2    EATOM=-1077.9025
kinetic energy error for atom= 0.0038 (will be added to EATOM!!)

POSCAR: Fe0.9375 Ni0.0625
  positions in direct lattice
  velocities in cartesian coordinates
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  0.999  0.001  0.001- 4 2.39 2 2.40 8 2.40  12 2.40  10 2.41 6 2.41  15 2.41  16 2.42
                           5 2.76 9 2.76 3 2.76 3 2.79 9 2.79 5 2.79
2  0.250  0.250  0.250- 1 2.40 3 2.40 5 2.40 7 2.40 9 2.40  11 2.40  13 2.40  14 2.40
                           4 2.78 6 2.78  10 2.78  10 2.78 6 2.78 4 2.78
3  0.501  0.001  0.001- 4 2.39 2 2.40 8 2.40  12 2.40  10 2.41 6 2.41  15 2.41  16 2.42
                           1 2.76 7 2.76  11 2.76  11 2.79 7 2.79 1 2.79
4  0.750  0.250  0.250- 1 2.39 3 2.39 5 2.39 7 2.39 9 2.39  11 2.39  13 2.39  14 2.39
                        12 2.78 2 2.78 8 2.78  12 2.78 8 2.78 2 2.78
5  0.999  0.499  0.001- 4 2.39 2 2.40 8 2.40  12 2.40  10 2.41 6 2.41  15 2.41  16 2.42
                        13 2.76 7 2.76 1 2.76 1 2.79 7 2.79  13 2.79
6  0.250  0.750  0.250- 1 2.41 3 2.41 5 2.41 7 2.41 9 2.41  11 2.41  13 2.41  14 2.41
                           2 2.78 8 2.78  16 2.78  16 2.78 2 2.78 8 2.78
7  0.501  0.499  0.001- 4 2.39 2 2.40 8 2.40  12 2.40  10 2.41 6 2.41  15 2.41  16 2.42
                        14 2.76 3 2.76 5 2.76 3 2.79  14 2.79 5 2.79
8  0.750  0.750  0.250- 1 2.40 3 2.40 5 2.40 7 2.40 9 2.40  11 2.40  13 2.40  14 2.40
                           6 2.78 4 2.78  15 2.78  15 2.78 4 2.78 6 2.78
9  0.999  0.001  0.499- 4 2.39 2 2.40 8 2.40  12 2.40  10 2.41 6 2.41  15 2.41  16 2.42
                        13 2.76  11 2.76 1 2.76 1 2.79  11 2.79  13 2.79
  10  0.250  0.250  0.750- 1 2.41 3 2.41 5 2.41 7 2.41 9 2.41  11 2.41  13 2.41  14 2.41
                           2 2.78  12 2.78  16 2.78 2 2.78  16 2.78  12 2.78
  11  0.501  0.001  0.499- 4 2.39 2 2.40 8 2.40  12 2.40  10 2.41 6 2.41  15 2.41  16 2.42
                        14 2.76 3 2.76 9 2.76 3 2.79  14 2.79 9 2.79
  12  0.750  0.250  0.750- 1 2.40 3 2.40 5 2.40 7 2.40 9 2.40  11 2.40  13 2.40  14 2.40
                        10 2.78 4 2.78  15 2.78 4 2.78  15 2.78  10 2.78
  13  0.999  0.499  0.499- 4 2.39 2 2.40 8 2.40  12 2.40  10 2.41 6 2.41  15 2.41  16 2.42
                        14 2.76 5 2.76 9 2.76 5 2.79  14 2.79 9 2.79
  14  0.501  0.499  0.499- 4 2.39 2 2.40 8 2.40  12 2.40  10 2.41 6 2.41  15 2.41  16 2.42
                        13 2.76  11 2.76 7 2.76 7 2.79  11 2.79  13 2.79
  15  0.750  0.750  0.750- 1 2.41 3 2.41 5 2.41 7 2.41 9 2.41  11 2.41  13 2.41  14 2.41
                           8 2.78  12 2.78  16 2.78 8 2.78  12 2.78  16 2.78
  16  0.250  0.750  0.750- 1 2.42 3 2.42 5 2.42 7 2.42 9 2.42  11 2.42  13 2.42  14 2.42
                        10 2.78 6 2.78  15 2.78 6 2.78  10 2.78  15 2.78

  LATTYP: Found a simple cubic cell.
ALAT    =    5.5570687070

  Lattice vectors:

A1 = ( 5.5570687070, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.5570687070, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 5.5570687070)
Subroutine PRICEL returns:
Original cell was already a primitive cell.

Analysis of symmetry for initial positions (statically):

Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.

Subroutine GETGRP returns: Found 48 space group operations
(whereof  6 operations were pure point group operations)
out of a pool of 48 trial point group operations.

The static configuration has the point symmetry C_3v.
The point group associated with its full space group is O_h .

Analysis of symmetry for dynamics (positions and initial velocities):

Subroutine DYNSYM returns: Found 48 space group operations
(whereof  6 operations were pure point group operations)
out of a pool of 48 trial space group operations
(whereof  6 operations were pure point group operations)
and found also    1 'primitive' translations

The dynamic configuration has the point symmetry C_3v.
The point group associated with its full space group is O_h .

KPOINTS: k-points along high symmetry lines
  k-points in reciprocal lattice

-----------------------------------------------------------------------------
|                                                                            |
|    EEEEEEE  RRRRRR RRRRRR OOOOOOO  RRRRRR    ###    ###    ###    |
|    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
|    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
|    EEEEE RRRRRR RRRRRR O    O  RRRRRR    #    #    #    |
|    E       R R R R O    O  R R                            |
|    E       R R R R O    O  R R    ###    ###    ###    |
|    EEEEEEE  R    R  R    R  OOOOOOO  R    R    ###    ###    ###    |
|                                                                            |
|                                                                            |
-----------------------------------------------------------------------------

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6楼2016-10-31 08:44:27

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yueluo0727

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5楼: Originally posted by zyl雨田 at 2016-10-30 21:02:42
NBANDS的数目取默认值试试?

默认是多少？新手上路，知道的不是很多。

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7楼2016-10-31 08:45:36

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匿名

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★ ★
漫天飘雪: 金币+2, 谢谢交流 2016-10-31 23:07:32

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8楼2016-10-31 11:34:12

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yueluo0727

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8楼: Originally posted by zyl雨田 at 2016-10-31 11:34:12
默认值，就不设置，就会取默认了。

好的~

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9楼2016-10-31 15:39:02

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6楼: Originally posted by yueluo0727 at 2016-10-31 08:44:27
vasp.5.2.12 26May11 complex
executed on LinuxIFC date 2016.10.30 11:46:42
running on 24 nodes
distr: one band on 1 nodes, 24 groups

--------------------------------- ...

OUTCAR 中没有发现错误的信息，不好意思

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10楼2016-10-31 15:42:09

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