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mengfc

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[求助] VASP并行计算出错

小弟在用 mpirun -np 8 vasp 执行vasp计算时，报APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)错误。

请问各位这是什么问题？

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1楼2012-04-09 17:34:15

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

hspwind

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最近我多核并行lammps也出现了这个问题，也是只报了这一行错误，不知道楼主这个问题解决了吗？

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5楼2012-04-25 17:23:06

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【答案】应助回帖

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mengfc: 金币+5, 谢谢您 2012-04-09 18:30:23

你确定你的vasp可以8核并行计算吗，可能是你的配置有问题，有没有完整的错误信息

[ Last edited by liliangfang on 2012-4-9 at 18:13 ]

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2楼2012-04-09 18:10:25

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mengfc

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引用回帖:

2楼: Originally posted by liliangfang at 2012-04-09 18:10:25:
你确定你的vasp可以8核并行计算吗，可能是你的配置有问题，有没有完整的错误信息

确定可以并行计算。下面是我的OUTCAR文件。
vasp.4.6.28 25Jul05 complex
executed on          LinuxIFC date 2011.04.10  01:22:20
running on 8 nodes
distr:  one band on 1 nodes, 8 groups

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

INCAR:
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ag 06Sep2000
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

POTCAR: PAW_PBE Ag 06Sep2000
VRHFIN =Ag : s1 d10
LEXCH  = PE
EATOM  =  1037.4134 eV, 76.2477 Ry

TITEL  = PAW_PBE Ag 06Sep2000
LULTRA =       F use ultrasoft PP ?
IUNSCR =       1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS =  107.868; ZVAL = 11.000 mass and valenz
RCORE  = 2.400 outmost cutoff radius
RWIGS  = 2.840; RWIGS  = 1.503 wigner-seitz radius (au A)
ENMAX  =  249.846; ENMIN  =  187.385 eV
RCLOC  = 1.962 cutoff for local pot
LCOR =       T correct aug charges
LPAW =       T paw PP
EAUG =  412.496
DEXC = -.047
RMAX = 2.917 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.416 radius for radial grids
QCUT = -4.285; QGAM = 8.570 optimization parameters

Description
   l    E    TYP  RCUT TYP  RCUT
   2 .000    23  2.400
   2 .000    23  2.400
   0 .000    23  2.400
   0 .000    23  2.400
   1  -.200    23  2.400
   1  1.500    23  2.400
   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       = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 25.38] = [ 28.30,180.45] Ry
Optimized for a Real-space Cutoff 0.98 Angstroem

l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q)  e(spline)
0    7 10.053    5.582 0.32E-04 0.47E-04 0.66E-08
0    7 10.053 69.432 0.14E-03 0.19E-03 0.15E-06
1    7 10.053    2.780 0.47E-04 0.10E-04 0.36E-07
1    7 10.053    4.549 0.39E-03 0.49E-04 0.38E-07
Optimization of the real space projectors (new method)

maximal supplied QI-value       = 15.68
optimisation between [QCUT,QGAM] = [ 10.20, 25.57] = [ 29.11,183.03] Ry
Optimized for a Real-space Cutoff 1.36 Angstroem

l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q)  e(spline)
2    9 10.195    3.831 0.11E-04 0.38E-05 0.10E-06
2    9 10.195 20.184 0.16E-03 0.24E-03 0.20E-05
0    10 10.195 16.770 0.20E-04 0.90E-05 0.61E-07
0    10 10.195 80.708 0.77E-04 0.13E-03 0.11E-05
1    10 10.195    6.696 0.48E-04 0.17E-04 0.25E-06
1    10 10.195    8.973 0.23E-03 0.44E-04 0.11E-05
PAW_PBE C 08Apr2002                   :
energy of atom  1    EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Ag 06Sep2000                :
energy of atom  2    EATOM=-1037.4134
kinetic energy error for atom= 0.0091 (will be added to EATOM!!)

EXHCAR: internal setup
exchange correlation table for  LEXCH =       8
RHO(1)= 0.500    N(1)  =    2000
RHO(2)=  100.500    N(2)  =    4000

POSCAR: System try
  positions in direct lattice
  No initial velocities read in

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

ion  position             nearest neighbor table
1  0.508  0.541  0.426- 2 1.54  17 1.62
2  0.473  0.555  0.435- 3 1.54 1 1.54  18 1.62
3  0.438  0.541  0.445- 2 1.54 4 1.54  19 1.62
4  0.423  0.505  0.455- 5 1.54 3 1.54  20 1.62
5  0.438  0.470  0.465- 6 1.54 4 1.54  21 1.62
6  0.473  0.455  0.475- 5 1.54 7 1.54  22 1.62
7  0.508  0.470  0.485- 6 1.54 8 1.54  23 1.62
8  0.523  0.505  0.494- 7 1.54  17 1.54  24 1.62
9  0.508  0.541  0.583-  10 1.54  24 1.54  17 1.62
  10  0.473  0.555  0.593-  11 1.54 9 1.54  18 1.62
  11  0.438  0.541  0.602-  10 1.54  12 1.54  19 1.62
  12  0.423  0.505  0.612-  13 1.54  11 1.54  20 1.62
  13  0.438  0.470  0.622-  14 1.54  12 1.54  21 1.62
  14  0.473  0.455  0.632-  13 1.54  15 1.54  22 1.62
  15  0.508  0.470  0.642-  16 1.54  14 1.54  23 1.62  76 2.73
  16  0.523  0.505  0.651-  15 1.54  24 1.62  76 2.20
  17  0.508  0.541  0.504-  18 1.54 8 1.54 9 1.62 1 1.62
  18  0.473  0.555  0.514-  19 1.54  17 1.54  10 1.62 2 1.62
  19  0.438  0.541  0.524-  18 1.54  20 1.54  11 1.62 3 1.62
  20  0.423  0.505  0.534-  21 1.54  19 1.54 4 1.62  12 1.62
  21  0.438  0.470  0.543-  22 1.54  20 1.54  13 1.62 5 1.62
  22  0.473  0.455  0.553-  21 1.54  23 1.54  14 1.62 6 1.62
  23  0.508  0.470  0.563-  22 1.54  24 1.54 7 1.62  15 1.62
  24  0.523  0.505  0.573-  23 1.54 9 1.54  16 1.62 8 1.62
  25  0.538  0.596  0.172-  27 2.89  48 2.89  26 2.89  31 2.89  47 2.89
  26  0.502  0.545  0.242-  36 2.89  34 2.89  32 2.89  30 2.89  28 2.89  31 2.89  33 2.89  47 2.89
                        25 2.89  27 2.89
  27  0.538  0.596  0.312-  25 2.89  26 2.89  33 2.89
  28  0.538  0.494  0.172-  30 2.89  26 2.89  47 2.89  50 2.89  29 2.89  34 2.89  49 2.89
  29  0.502  0.443  0.242-  40 2.89  39 2.89  35 2.89  37 2.89  38 2.89  34 2.89  36 2.89  49 2.89
                        28 2.89  30 2.89
  30  0.538  0.494  0.312-  28 2.89  26 2.89  29 2.89  36 2.89
  31  0.465  0.596  0.172-  33 2.89  41 2.89  26 2.89  32 2.89  52 2.89  47 2.89  51 2.89  25 2.89

  32  0.429  0.545  0.242-  34 2.89  36 2.89  44 2.89  43 2.89  26 2.89  41 2.89  42 2.89  31 2.89
                        33 2.89  51 2.89
  33  0.465  0.596  0.312-  31 2.89  42 2.89  26 2.89  32 2.89  27 2.89
  34  0.465  0.494  0.172-  26 2.89  32 2.89  36 2.89  43 2.89  47 2.89  51 2.89  29 2.89  35 2.89
                        54 2.89  49 2.89  53 2.89  28 2.89
  35  0.429  0.443  0.242-  46 2.89  40 2.89  45 2.89  39 2.89  29 2.89  34 2.89  44 2.89  36 2.89
                        43 2.89  53 2.89
  36  0.465  0.494  0.312-  26 2.89  32 2.89  34 2.89  44 2.89  29 2.89  35 2.89  30 2.89
  37  0.538  0.392  0.172-  38 2.89  29 2.89  49 2.89  55 2.89  39 2.89
  38  0.538  0.392  0.312-  37 2.89  29 2.89  40 2.89
  39  0.465  0.392  0.172-  29 2.89  35 2.89  40 2.89  45 2.89  49 2.89  53 2.89  56 2.89  37 2.89

  40  0.465  0.392  0.312-  29 2.89  35 2.89  39 2.89  46 2.89  38 2.89
  41  0.393  0.596  0.172-  42 2.89  31 2.89  32 2.89  57 2.89  51 2.89
  42  0.393  0.596  0.312-  41 2.89  33 2.89  32 2.89
  43  0.393  0.494  0.172-  32 2.89  44 2.89  34 2.89  51 2.89  35 2.89  58 2.89  53 2.89
  44  0.393  0.494  0.312-  32 2.89  43 2.89  36 2.89  35 2.89
  45  0.393  0.392  0.172-  35 2.89  46 2.89  39 2.89  53 2.89  59 2.89
  46  0.393  0.392  0.312-  35 2.89  45 2.89  40 2.89
  47  0.502  0.545  0.102-  61 2.89  54 2.89  51 2.89  34 2.89  50 2.89  52 2.89  28 2.89  26 2.89
                        31 2.89  48 2.89  25 2.89
  48  0.538  0.596  0.032-  60 2.89  61 2.89  25 2.89  47 2.89  52 2.89
  49  0.502  0.443  0.102-  63 2.89  56 2.89  53 2.89  39 2.89  55 2.89  54 2.89  37 2.89  29 2.89
                        34 2.89  50 2.89  28 2.89
  50  0.538  0.494  0.032-  62 2.89  61 2.89  47 2.89  63 2.89  28 2.89  49 2.89  54 2.89
  51  0.429  0.545  0.102-  65 2.89  58 2.89  54 2.89  47 2.89  34 2.89  43 2.89  52 2.89  57 2.89
                        32 2.89  41 2.89  31 2.89
  52  0.465  0.596  0.032-  64 2.89  57 2.89  61 2.89  65 2.89  47 2.89  51 2.89  31 2.89  48 2.89

  53  0.429  0.443  0.102-  67 2.89  59 2.89  56 2.89  49 2.89  39 2.89  45 2.89  54 2.89  58 2.89
                        35 2.89  43 2.89  34 2.89
  54  0.465  0.494  0.032-  66 2.89  61 2.89  65 2.89  47 2.89  51 2.89  58 2.89  63 2.89  67 2.89
                        49 2.89  53 2.89  34 2.89  50 2.89
  55  0.538  0.392  0.032-  68 2.89  63 2.89  49 2.89  37 2.89  56 2.89
  56  0.465  0.392  0.032-  69 2.89  63 2.89  67 2.89  49 2.89  53 2.89  59 2.89  39 2.89  55 2.89

  57  0.393  0.596  0.032-  70 2.89  52 2.89  65 2.89  51 2.89  41 2.89
  58  0.393  0.494  0.032-  71 2.89  65 2.89  51 2.89  54 2.89  67 2.89  53 2.89  43 2.89
  59  0.393  0.392  0.032-  72 2.89  67 2.89  53 2.89  56 2.89  45 2.89
  60  0.538  0.596  0.892-  48 2.89  74 2.89  61 2.89  64 2.89  73 2.89
  61  0.502  0.545  0.962-  47 2.89  54 2.89  66 2.89  50 2.89  65 2.89  52 2.89  62 2.89  64 2.89
                        48 2.89  73 2.89  60 2.89
  62  0.538  0.494  0.892-  50 2.89  61 2.89  73 2.89  76 2.89  63 2.89  66 2.89  75 2.89
  63  0.502  0.443  0.962-  49 2.89  56 2.89  69 2.89  55 2.89  67 2.89  54 2.89  68 2.89  66 2.89
                        50 2.89  75 2.89  62 2.89
  64  0.465  0.596  0.892-  52 2.89  70 2.89  61 2.89  65 2.89  78 2.89  73 2.89  77 2.89  60 2.89

  65  0.429  0.545  0.962-  51 2.89  54 2.89  58 2.89  66 2.89  71 2.89  61 2.89  52 2.89  57 2.89
                        70 2.89  64 2.89  77 2.89
  66  0.465  0.494  0.892-  54 2.89  61 2.89  65 2.89  71 2.89  73 2.89  77 2.89  63 2.89  67 2.89
                        80 2.89  75 2.89  79 2.89  62 2.89
  67  0.429  0.443  0.962-  53 2.89  56 2.89  59 2.89  69 2.89  72 2.89  63 2.89  54 2.89  58 2.89
                        66 2.89  71 2.89  79 2.89
  68  0.538  0.392  0.892-  55 2.89  63 2.89  75 2.89  81 2.89  69 2.89
  69  0.465  0.392  0.892-  56 2.89  63 2.89  67 2.89  72 2.89  75 2.89  79 2.89  82 2.89  68 2.89

  70  0.393  0.596  0.892-  57 2.89  64 2.89  65 2.89  83 2.89  77 2.89
  71  0.393  0.494  0.892-  58 2.89  65 2.89  66 2.89  77 2.89  67 2.89  84 2.89  79 2.89
  72  0.393  0.392  0.892-  59 2.89  67 2.89  69 2.89  79 2.89  85 2.89
  73  0.502  0.545  0.822-  80 2.89  77 2.89  66 2.89  76 2.89  78 2.89  62 2.89  61 2.89  64 2.89
                        74 2.89  60 2.89
  74  0.538  0.596  0.752-  60 2.89  73 2.89  78 2.89
  75  0.502  0.443  0.822-  82 2.89  79 2.89  69 2.89  81 2.89  80 2.89  68 2.89  63 2.89  66 2.89
                        76 2.89  62 2.89
  76  0.538  0.494  0.752-  16 2.20  15 2.73  73 2.89  62 2.89  75 2.89  80 2.89
  77  0.429  0.545  0.822-  80 2.89  84 2.89  73 2.89  71 2.89  66 2.89  83 2.89  78 2.89  65 2.89
                        70 2.89  64 2.89
  78  0.465  0.596  0.752-  83 2.89  73 2.89  77 2.89  64 2.89  74 2.89
  79  0.429  0.443  0.822-  82 2.89  85 2.89  75 2.89  72 2.89  69 2.89  80 2.89  84 2.89  67 2.89
                        66 2.89  71 2.89
  80  0.465  0.494  0.752-  73 2.89  77 2.89  84 2.89  75 2.89  79 2.89  66 2.89  76 2.89
  81  0.538  0.392  0.752-  75 2.89  68 2.89  82 2.89
  82  0.465  0.392  0.752-  75 2.89  79 2.89  85 2.89  69 2.89  81 2.89
  83  0.393  0.596  0.752-  78 2.89  77 2.89  70 2.89
  84  0.393  0.494  0.752-  77 2.89  80 2.89  79 2.89  71 2.89
  85  0.393  0.392  0.752-  79 2.89  82 2.89  72 2.89

  LATTYP: Found a simple tetragonal cell.
ALAT    = 40.0000000000
C/A-ratio  =    0.5152750000

  Lattice vectors:

A1 = (  40.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000,  40.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000,  20.6110000000)
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 tetragonal supercell.

Subroutine GETGRP returns: Found  1 space group operations
(whereof  1 operations were pure point group operations)
out of a pool of 16 trial point group operations.

The static configuration has the point symmetry C_1 .

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

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

The dynamic configuration has the point symmetry C_1 .

KPOINTS: Monhkorst-Pack

Automatic generation of k-mesh.

Subroutine IBZKPT returns following result:
===========================================

Found    5 irreducible k-points:

Following reciprocal coordinates:
         Coordinates             Weight
  0.000000  0.000000  0.050000    2.000000
  0.000000  0.000000  0.150000    2.000000
  0.000000  0.000000  0.250000    2.000000
  0.000000  0.000000  0.350000    2.000000
  0.000000  0.000000  0.450000    2.000000

Following cartesian coordinates:
         Coordinates             Weight
  0.000000  0.000000  0.002426    2.000000
  0.000000  0.000000  0.007278    2.000000
  0.000000  0.000000  0.012129    2.000000
  0.000000  0.000000  0.016981    2.000000
  0.000000  0.000000  0.021833    2.000000

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

Dimension of arrays:
k-Points          NKPTS =    5 number of bands NBANDS= 464
number of dos    NEDOS = 301 number of ions    NIONS =    85
non local maximal  LDIM  =    6 non local SUM 2l+1 LMDIM =    18
total plane-waves  NPLWV = ******
max r-space proj IRMAX = 3298 max aug-charges IRDMAX= 9176
dimension x,y,z NGX = 270 NGY =  270 NGZ =  140
dimension x,y,z NGXF= 448 NGYF=  448 NGZF=  240
support grid NGXF= 448 NGYF=  448 NGZF=  240
ions per type =             24  61
NGX,Y,Z is equivalent  to a cutoff of  11.22, 11.22, 11.29 a.u.
NGXF,Y,Z  is equivalent  to a cutoff of  18.62, 18.62, 19.36 a.u.

I would recommend the setting:
dimension x,y,z NGX = 261 NGY =  261 NGZ =  134
SYSTEM =  fcc Si
POSCAR =  System try

Startparameter for this run:
NWRITE =    2 write-flag & timer
PREC = high    medium, high low
ISTART =    0 job : 0-new  1-cont  2-samecut
ICHARG =    2 charge: 1-file 2-atom 10-const
ISPIN  =    1 spin polarized calculation?
LNONCOLLINEAR =    F non collinear calculations
LSORBIT =    F spin-orbit coupling
INIWAV =    1 electr: 0-lowe 1-rand  2-diag
LASPH  =    F aspherical Exc in radial PAW
METAGGA=    F non-selfconsistent MetaGGA calc.

Electronic Relaxation 1
ENCUT  =  400.0 eV  29.40 Ry 5.42 a.u.  65.23 65.23 33.61*2*pi/ulx,y,z
ENINI  =  400.0    initial cutoff
ENAUG  =  644.9 eV  augmentation charge cutoff
NELM =    60; NELMIN=  2; NELMDL= -5    # of ELM steps
EDIFF  = 0.1E-03 stopping-criterion for ELM
LREAL  =    T real-space projection
LCOMPAT=    F compatible to vasp.4.4
LREAL_COMPAT= F compatible to vasp.4.5.1-3
GGA_COMPAT  = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW    = -100 max onsite density
LMAXMIX    = 2 max onsite mixed and CHGCAR
VOSKOWN=    0 Vosko Wilk Nusair interpolation
ROPT = -0.00040  -0.00040
Ionic relaxation
EDIFFG = 0.1E-02 stopping-criterion for IOM
NSW =    0 number of steps for IOM
NBLOCK =    1; KBLOCK =    1 inner block; outer block
IBRION =    -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE  =    0 steps in history (QN), initial steepest desc. (CG)
ISIF =    3 stress and relaxation
IWAVPR =    10 prediction:  0-non 1-charg 2-wave 3-comb
ISYM =    2 0-nonsym 1-usesym 2-fastsym
LCORR  =    T Harris-Foulkes like correction to forces

POTIM  = 0.50 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG  = 0.0; TEEND  = 0.0 temperature during run
SMASS  =  -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) =  0.10E-29 period in steps =****** mass=  -0.366E-25a.u.
NPACO  = 256; APACO  = 16.0  distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress

  Mass of Ions in am
POMASS =  12.01107.87
  Ionic Valenz
ZVAL = 4.00 11.00
  Atomic Wigner-Seitz radii
RWIGS  =  -1.00 -1.00
NELECT =    767.0000 total number of electrons
NUPDOWN=    -1.0000 fix difference up-down

DOS related values:
EMIN =  10.00; EMAX =-10.00  energy-range for DOS
ISMEAR =    0; SIGMA  = 0.20  broadening in eV -4-tet -1-fermi 0-gaus

Electronic relaxation 2 (details)
IALGO  =    38 algorithm
LDIAG  =    T sub-space diagonalisation
IMIX =    4 mixing-type and parameters
   AMIX    = 0.40; BMIX    =  1.00
   AMIX_MAG = 1.60; BMIX_MAG =  1.00
   AMIN    = 0.10
   WC = 100.; INIMIX= 1;  MIXPRE= 1

Intra band minimization:
WEIMIN = 0.0000    energy-eigenvalue tresh-hold
EBREAK =  0.54E-07  absolut break condition
DEPER  = 0.30    relativ break condition

TIME = 0.10    timestep for ELM

  volume/ion in A,a.u.             =    387.97    2618.16
  Fermi-wavevector in a.u.,eV,Ry    = 0.467305  2.971156  0.218374

Second variation
LSECVAR=    F do a second variation

Write flags
LWAVE  =    T write WAVECAR
LCHARG =    T write CHGCAR
LVTOT  =    F write LOCPOT, local potential
LELF =    F write electronic localiz. function (ELF)
LORBIT =    0 0 simple, 1 ext, 2 COOP (PROOUT)

Dipole corrections
IDIPOL =    0 1-x, 2-y, 3-z
LDIPOL =    F correct potential

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

Static calculation
charge density will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
performe sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC =    100.0
initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =    1.0000
Hartree-type preconditioning will be used
using additional bands          80
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV    SIGMA  = 0.20

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

  energy-cutoff  :    400.00
  volume of cell : 32977.60
   direct lattice vectors                reciprocal lattice vectors
40.000000000  0.000000000  0.000000000    0.025000000  0.000000000  0.000000000
   0.000000000 40.000000000  0.000000000    0.000000000  0.025000000  0.000000000
   0.000000000  0.000000000 20.611000000    0.000000000  0.000000000  0.048517782

  length of vectors
40.000000000 40.000000000 20.611000000    0.025000000  0.025000000  0.048517782

k-points in units of 2pi/SCALE and weight: Monhkorst-Pack
0.00000000  0.00000000  0.00242589    0.200
0.00000000  0.00000000  0.00727767    0.200
0.00000000  0.00000000  0.01212945    0.200
0.00000000  0.00000000  0.01698122    0.200
0.00000000  0.00000000  0.02183300    0.200

k-points in reciprocal lattice and weights: Monhkorst-Pack
0.00000000  0.00000000  0.05000000    0.200
0.00000000  0.00000000  0.15000000    0.200
0.00000000  0.00000000  0.25000000    0.200
0.00000000  0.00000000  0.35000000    0.200
0.00000000  0.00000000  0.45000000    0.200

position of ions in fractional coordinates (direct lattice)
0.50816400  0.54073299  0.42560146
0.47284900  0.55536049  0.43542146
0.43753400  0.54073299  0.44524145
0.42290650  0.50541799  0.45506631
0.43753400  0.47010299  0.46488631
0.47284900  0.45547549  0.47470631
0.50816400  0.47010299  0.48452631
0.52279150  0.50541799  0.49434631
0.50816400  0.54073299  0.58273115
0.47284900  0.55536049  0.59255115
0.43753400  0.54073299  0.60237115
0.42290650  0.50541799  0.61219600
0.43753400  0.47010299  0.62201600
0.47284900  0.45547549  0.63183599
0.50816400  0.47010299  0.64165600
0.52279150  0.50541799  0.65147599
0.50816400  0.54073299  0.50416631
0.47284900  0.55536049  0.51398630
0.43753400  0.54073299  0.52380630
0.42290650  0.50541799  0.53363116
0.43753400  0.47010299  0.54345115
0.47284900  0.45547549  0.55327115
0.50816400  0.47010299  0.56309115
0.52279150  0.50541799  0.57291115
0.53768900  0.59614049  0.17229013
0.50157400  0.54506799  0.24237407
0.53768900  0.59614049  0.31245800
0.53768900  0.49399799  0.17229013
0.50157400  0.44292549  0.24237407
0.53768900  0.49399799  0.31245800
0.46546150  0.59614049  0.17229013
0.42934900  0.54506799  0.24237407
0.46546150  0.59614049  0.31245800
0.46546150  0.49399799  0.17229013
0.42934900  0.44292549  0.24237407
0.46546150  0.49399799  0.31245800
0.53768900  0.39185549  0.17229013
0.53768900  0.39185549  0.31245800
0.46546150  0.39185549  0.17229013
0.46546150  0.39185549  0.31245800
0.39323650  0.59614049  0.17229013
0.39323650  0.59614049  0.31245800
0.39323650  0.49399799  0.17229013
0.39323650  0.49399799  0.31245800
0.39323650  0.39185549  0.17229013
0.39323650  0.39185549  0.31245800
0.50157400  0.54506799  0.10220257
0.53768900  0.59614049  0.03211863
0.50157400  0.44292549  0.10220257
0.53768900  0.49399799  0.03211863
0.42934900  0.54506799  0.10220257
0.46546150  0.59614049  0.03211863
0.42934900  0.44292549  0.10220257
0.46546150  0.49399799  0.03211863
0.53768900  0.39185549  0.03211863
0.46546150  0.39185549  0.03211863
0.39323650  0.59614049  0.03211863
0.39323650  0.49399799  0.03211863
0.39323650  0.39185549  0.03211863
0.53768900  0.59614049  0.89195439
0.50157400  0.54506799  0.96203833
0.53768900  0.49399799  0.89195439
0.50157400  0.44292549  0.96203833
0.46546150  0.59614049  0.89195439
0.42934900  0.54506799  0.96203833
0.46546150  0.49399799  0.89195439
0.42934900  0.44292549  0.96203833
0.53768900  0.39185549  0.89195439
0.46546150  0.39185549  0.89195439
0.39323650  0.59614049  0.89195439
0.39323650  0.49399799  0.89195439
0.39323650  0.39185549  0.89195439
0.50157400  0.54506799  0.82186682
0.53768900  0.59614049  0.75178289
0.50157400  0.44292549  0.82186682
0.53768900  0.49399799  0.75178289
0.42934900  0.54506799  0.82186682
0.46546150  0.59614049  0.75178289
0.42934900  0.44292549  0.82186682
0.46546150  0.49399799  0.75178289
0.53768900  0.39185549  0.75178289
0.46546150  0.39185549  0.75178289
0.39323650  0.59614049  0.75178289
0.39323650  0.49399799  0.75178289
0.39323650  0.39185549  0.75178289

position of ions in cartesian coordinates  (Angst):
  20.32656002 21.62931977  8.77207169
  18.91395998 22.21441947  8.97447166
  17.50135996 21.62931977  9.17687163
  16.91625995 20.21671949  9.37937173
  17.50135996 18.80411945  9.58177170
  18.91395998 18.21901952  9.78417179
  20.32656002 18.80411945  9.98657176
  20.91165996 20.21671949 10.18897173
  20.32656002 21.62931977 12.01067176
  18.91395998 22.21441947 12.21307173
  17.50135996 21.62931977 12.41547176
  16.91625995 20.21671949 12.61797175
  17.50135996 18.80411945 12.82037171
  18.91395998 18.21901952 13.02277168
  20.32656002 18.80411945 13.22517177
  20.91165996 20.21671949 13.42757162
  20.32656002 21.62931977 10.39137175
  18.91395998 22.21441947 10.59377172
  17.50135996 21.62931977 10.79617175
  16.91625995 20.21671949 10.99867174
  17.50135996 18.80411945 11.20107174
  18.91395998 18.21901952 11.40347174
  20.32656002 18.80411945 11.60587173
  20.91165996 20.21671949 11.80827173
  21.50756002 23.84561978  3.55107197
  20.06295991 21.80271970  4.99557194
  21.50756002 23.84561978  6.44007191
  21.50756002 19.75991951  3.55107197
  20.06295991 17.71701954  4.99557194
  21.50756002 19.75991951  6.44007191
  18.61845994 23.84561978  3.55107197
  17.17395997 21.80271970  4.99557194
  18.61845994 23.84561978  6.44007191
  18.61845994 19.75991951  3.55107197
  17.17395997 17.71701954  4.99557194
  18.61845994 19.75991951  6.44007191
  21.50756002 15.67421953  3.55107197
  21.50756002 15.67421953  6.44007191
  18.61845994 15.67421953  3.55107197
  18.61845994 15.67421953  6.44007191
  15.72946000 23.84561978  3.55107197
  15.72946000 23.84561978  6.44007191
  15.72946000 19.75991951  3.55107197
  15.72946000 19.75991951  6.44007191
  15.72946000 15.67421953  3.55107197
  15.72946000 15.67421953  6.44007191
  20.06295991 21.80271970  2.10649709
  21.50756002 23.84561978  0.66199712
  20.06295991 17.71701954  2.10649709
  21.50756002 19.75991951  0.66199712
  17.17395997 21.80271970  2.10649709
  18.61845994 23.84561978  0.66199712
  17.17395997 17.71701954  2.10649709
  18.61845994 19.75991951  0.66199712
  21.50756002 15.67421953  0.66199712
  18.61845994 15.67421953  0.66199712
  15.72946000 23.84561978  0.66199712
  15.72946000 19.75991951  0.66199712
  15.72946000 15.67421953  0.66199712
  21.50756002 23.84561978 18.38407197
  20.06295991 21.80271970 19.82857194
  21.50756002 19.75991951 18.38407197
  20.06295991 17.71701954 19.82857194
  18.61845994 23.84561978 18.38407197
  17.17395997 21.80271970 19.82857194
  18.61845994 19.75991951 18.38407197
  17.17395997 17.71701954 19.82857194
  21.50756002 15.67421953 18.38407197
  18.61845994 15.67421953 18.38407197
  15.72946000 23.84561978 18.38407197
  15.72946000 19.75991951 18.38407197
  15.72946000 15.67421953 18.38407197
  20.06295991 21.80271970 16.93949709
  21.50756002 23.84561978 15.49499712
  20.06295991 17.71701954 16.93949709
  21.50756002 19.75991951 15.49499712
  17.17395997 21.80271970 16.93949709
  18.61845994 23.84561978 15.49499712
  17.17395997 17.71701954 16.93949709
  18.61845994 19.75991951 15.49499712
  21.50756002 15.67421953 15.49499712
  18.61845994 15.67421953 15.49499712
  15.72946000 23.84561978 15.49499712
  15.72946000 19.75991951 15.49499712
  15.72946000 15.67421953 15.49499712

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

k-point  1 :  0.00000.00000.0500  plane waves: 599211
k-point  2 :  0.00000.00000.1500  plane waves: 598987
k-point  3 :  0.00000.00000.2500  plane waves: 599067
k-point  4 :  0.00000.00000.3500  plane waves: 599007
k-point  5 :  0.00000.00000.4500  plane waves: 598936

maximum and minimum number of plane-waves per node : 599211598936

maximum number of plane-waves: 599211
maximal index in each direction:
IXMAX= 65 IYMAX= 65 IZMAX= 33
IXMIN=-65 IYMIN=-65 IZMIN=-34

NGX is ok and might be reduce to 262
NGY is ok and might be reduce to 262
NGZ is ok and might be reduce to 136

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3楼2012-04-09 18:29:49

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

liliangfang

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【答案】应助回帖

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mengfc: 金币+5, 谢谢您~貌似是我的K点的问题，我的结构在Z方向上有20 Ang ，我把K点取成1*1*10就不行~变小点就可以了~ 2012-04-09 21:52:37
franch: 金币+2, 谢谢回帖交流。。。 2012-04-09 21:55:31

从这个看是并行被挂起了，不知道你的节点之间有没有问题，不知道有没有killed by signal。。之类的提示，集群计算失败一般会有err之类的文件出现，不知道其中的错误信息是什么，下面的outcar恕我看不出问题关键来，呵呵，能不能换个节点试试

[ Last edited by liliangfang on 2012-4-9 at 20:22 ]

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4楼2012-04-09 20:21:07

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

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