The ABINIT Users Mailing List ( CLOSED )

["Sergey Lisenkov" <proffess@yandex.ru>]

Dear abinit authors,

 I have a problem with restart option (using restartxf 1 and irdwfk 1) on SGI 
altix machine running in parallel (version of ABINIT 4.5.3). I got the next:

-P-0000
-P-0000 
================================================================================
-P-0000
-P-0000           - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000         current calculation                         restart file
-P-0000         -------------------                         ------------
-P-0000
-P-0000   calculation expects a wavefunction    |  input file contains a 
wavefunction
-P-0000   ABINIT  code version 4.5.3            |  ABINIT  code version 4.5.3
-P-0000   date 20050909 bantot 1632 natom   24  |  date 20050909 bantot 1632 
natom   24
-P-0000   nkpt  32 nsym  1 ngfft 75, 90, 75     |  nkpt  32 nsym  1 ngfft 75, 
90, 75
-P-0000   ntypat  2 ecut_eff  40.0715000        |  ntypat  2 ecut_eff  
40.0715000
-P-0000   usepaw  0                             |  usepaw  0
-P-0000   rprimd:                               |  rprimd:
-P-0000     12.9832622   0.0000000   0.0000000  |    12.9832622   0.0000000   
0.0000000
-P-0000      0.0000000  15.1991513   0.0000000  |     0.0000000  15.1991513   
0.0000000
-P-0000      0.0000000   0.0000000  12.8096720  |     0.0000000   0.0000000  
12.8096720
-P-0000   nband:                                |  nband:
-P-0000     51  51  51  51  51  51  51  51  51  |    51  51  51  51  51  51  
51  51  51
-P-0000     51  51  51  51  51  51  51  51  51  |    51  51  51  51  51  51  
51  51  51
-P-0000     51  51  51  51  51  51  51  51  51  |    51  51  51  51  51  51  
51  51  51
-P-0000     51  51  51  51  51                  |    51  51  51  51  51
-P-0000   symafm:                               |  symafm:
-P-0000     1                                   |    1
-P-0000   symrel:                               |  symrel:
-P-0000     1  0  0  0  1  0  0  0  1           |    1  0  0  0  1  0  0  0  1
-P-0000  typat:                                 | typat:
-P-0000     1  1  1  1  1  1  1  1  1  1  1  1  |    1  1  1  1  1  1  1  1  
1  1  1  1
-P-0000     2  2  2  2  2  2  2  2  2  2  2  2  |    2  2  2  2  2  2  2  2  
2  2  2  2
-P-0000   so_typat:                             |  so_typat:
-P-0000     1  1                                |    1  1
-P-0000   istwfk:                               |  istwfk:
-P-0000     1  1  1  1  1  1  1  1  1  1  1  1  |    1  1  1  1  1  1  1  1  
1  1  1  1
-P-0000     1  1  1  1  1  1  1  1  1  1  1  1  |    1  1  1  1  1  1  1  1  
1  1  1  1
-P-0000     1  1  1  1  1  1  1  1              |    1  1  1  1  1  1  1  1
-P-0000   kpt:                                  |  kpt:
-P-0000      0.1250000   0.1250000   0.1250000  |     0.1250000   0.1250000   
0.1250000
-P-0000      0.3750000   0.1250000   0.1250000  |     0.3750000   0.1250000   
0.1250000
-P-0000     -0.3750000   0.1250000   0.1250000  |    -0.3750000   0.1250000   
0.1250000
-P-0000     -0.1250000   0.1250000   0.1250000  |    -0.1250000   0.1250000   
0.1250000
-P-0000      0.1250000   0.3750000   0.1250000  |     0.1250000   0.3750000   
0.1250000
-P-0000   occ:                                  |  occ:
-P-0000    2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0  |   2.0 2.0 2.0 2.0 2.0 2.0 
2.0 2.0 2.0
-P-0000    2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0  |   2.0 2.0 2.0 2.0 2.0 2.0 
2.0 2.0 2.0
-P-0000    2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0  |   2.0 2.0 2.0 2.0 2.0 2.0 
2.0 2.0 2.0
-P-0000    2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0  |   2.0 2.0 2.0 2.0 2.0 2.0 
2.0 2.0 2.0
-P-0000    2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0  |   2.0 2.0 2.0 2.0 2.0 2.0 
2.0 2.0 2.0
-P-0000   tnons:                                |  tnons:
-P-0000      0.0000000   0.0000000   0.0000000  |     0.0000000   0.0000000   
0.0000000
-P-0000    znucl:                               |   znucl:
-P-0000    14.00  6.00                          |   14.00  6.00
-P-0000   pseudopotential atom type  1:         |  pseudopotential atom type  
1:
-P-0000   pspso   1 pspxc  11                   |  pspso   1 pspxc  11
-P-0000   pspdat  21003 pspcod    6 zion   4.0  |  pspdat  21003 pspcod    6 
zion   4.0
-P-0000   pseudopotential atom type  2:         |  pseudopotential atom type  
2:
-P-0000   pspso   1 pspxc  11                   |  pspso   1 pspxc  11
-P-0000   pspdat  21003 pspcod    6 zion   4.0  |  pspdat  21003 pspcod    6 
zion   4.0
-P-0000   xred:                                 |  xred:
-P-0000      0.1144277   0.5517489   0.7225773  |     0.1144277   0.5517489   
0.7225773
-P-0000      0.0908756   0.3329375   0.4209751  |     0.0908756   0.3329375   
0.4209751
-P-0000      0.4450291   0.8155118   0.7202048  |     0.4450291   0.8155118   
0.7202048
-P-0000      0.7199967   0.8163552   0.4420462  |     0.7199967   0.8163552   
0.4420462
-P-0000      0.2914532   0.6627299   0.2920687  |     0.2914532   0.6627299   
0.2920687
-P-0000      0.7198764   0.5516796   0.1137246  |     0.7198764   0.5516796   
0.1137246
-P-0000      0.8400799   0.6721120   0.8397140  |     0.8400799   0.6721120   
0.8397140
-P-0000      0.4258346   0.3344296   0.0894090  |     0.4258346   0.3344296   
0.0894090
-P-0000      0.8306950   0.2097484   0.2532817  |     0.8306950   0.2097484   
0.2532817
-P-0000      0.2623603   0.2156489   0.8244566  |     0.2623603   0.2156489   
0.8244566
-P-0000      0.4390671   0.0630736   0.4370046  |     0.4390671   0.0630736   
0.4370046
-P-0000      0.7088985   0.0732171   0.7107635  |     0.7088985   0.0732171   
0.7107635
-P-0000      0.0621035   0.5734863   0.4043033  |     0.0621035   0.5734863   
0.4043033
-P-0000      0.0303881   0.3129036   0.7351780  |     0.0303881   0.3129036   
0.7351780
-P-0000      0.7201772   0.8391278   0.7213878  |     0.7201772   0.8391278   
0.7213878
-P-0000      0.4336308   0.8104466   0.4317623  |     0.4336308   0.8104466   
0.4317623
-P-0000      0.3397865   0.6337680   0.8548274  |     0.3397865   0.6337680   
0.8548274
-P-0000      0.8560047   0.6352845   0.3368765  |     0.8560047   0.6352845   
0.3368765
-P-0000      0.4069443   0.5727494   0.0640566  |     0.4069443   0.5727494   
0.0640566
-P-0000      0.7275850   0.3173180   0.0315450  |     0.7275850   0.3173180   
0.0315450
-P-0000      0.3311507   0.2533311   0.3300543  |     0.3311507   0.2533311   
0.3300543
-P-0000      0.8491814   0.2400655   0.8543946  |     0.8491814   0.2400655   
0.8543946
-P-0000      0.7171923   0.0606609   0.4182615  |     0.7171923   0.0606609   
0.4182615
-P-0000      0.4212485   0.0607606   0.7189093  |     0.4212485   0.0607606   
0.7189093
-P-0000  hdr_check:  Wavefunction file is OK for direct restart of calculation
-P-0000 
================================================================================
-P-0000  initwf : disk file gives npw= 30626 nband=    51 for k pt number=    
1
-P-0000  initwf :    51 bands have been initialized from disk
-P-0000  initwf : disk file gives npw= 30631 nband=    51 for k pt number=    
2
-P-0000  initwf :    51 bands have been initialized from disk
-P-0000  initwf : disk file gives npw= 30631 nband=    51 for k pt number=    
3
-P-0000  initwf :    51 bands have been initialized from disk
-P-0000  initwf : disk file gives npw= 30626 nband=    51 for k pt number=    
4
-P-0000  initwf :    51 bands have been initialized from disk
-P-0000  leave_test : synchronization done...
 wfsinp: loop on k-points and spins done in parallel
 pareigocc : MPI_ALLREDUCE
-P-0000  leave_test : synchronization done...
 wfsinp: loop on k-points done in parallel
 newkpt : in paral mode, only node 0 describes in the main output file the 
copying of wfs.
-P-0000  leave_test : synchronization done...
 newkpt: loop on k-points done in parallel
 pareigocc : MPI_ALLREDUCE


 gstate : BUG -
  An error occurred reading the input wavefunction file,
  with restartxf=1.
  Action : contact ABINIT group.

 Delivered    0 WARNINGs and   1 COMMENTs to log file.
-P-0000
-P-0000  leave_new : decision taken to exit ...


The WFK file was created after interrupted run. When I remove "restartxf 1" - 
everything is OK. Is it normal?

 THanks,
   Sergey