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["Chun Li " <chun.li@mf.mpg.de>]

Dear abinit users,

When I perform RF calculations on the wurtzite structure, I encountered
two problems:

1. In the sequential mode (abinit4.3.3), the calculation is stopped with
the following lines appeared in the end of the log file (I think it is
just like the problem posted in the mailing list:
http://www.abinit.org/wws/arc/forum/2004-07/msg00066.html, but no
response was posted at that time.):

Initialisation of the first-order wave-functions:
  ireadwf=   0
 wfconv :    24 bands set=0 with npw=   2788, for ikpt=   1
 wfconv :    24 bands set=0 with npw=   2793, for ikpt=   2
 ..
 ..
 wfconv :    24 bands set=0 with npw=   2785, for ikpt=  41
 wfconv :    24 bands set=0 with npw=   2791, for ikpt=  42
 wfconv :    24 bands set=0 with PGFIO-F-217/unformatted
read/unit=15/attempt to read past end of file.
 File name = rf03o_DS2_1WF15    unformatted, sequential access   record
= 1
 In source file hdr_skip_cpp.f, at line number 95

2. In the parallel mode (abinit4.2.4), the calculation is stopped with
the following error message appeared in the end of the log file:

========================================================================
====
-P-0000  inwffil about to open unit  13 for file=rf03_WFGS_P-0000
 newkpt : in paral mode, only node 0 describes in the main output file
the copying of wfs.
-P-0000 - newkpt: read input wf with ikpt,npw=   1    2788, make
ikpt,npw=   1    2788
-P-0000 - newkpt: read input wf with ikpt,npw=   2    2793, make
ikpt,npw=   2    2793
..
..
-P-0000 - newkpt: read input wf with ikpt,npw=   4    2802, make
ikpt,npw=  18    2802
-P-0000
-P-0000  rwwf: ERROR -
-P-0000   Reading option of rwwf. Trying to read
-P-0000   the (npw,nspinor,nband) record of a wf file, unit=   3
-P-0000   gave iostat=  -1. Your file is likely not correct.
-P-0000   Action: check your input wf file.
-P-0000
-P-0000  leave_new : decision taken to exit ...
-P-0000  leave_new : synchronization done...
-P-0000  leave_new : exiting...

I really don't know what happened. Does anyone know how to solve the
problems and give me some ideas? Thank you very much.

Best regards.

Chun Li   

My input (modified from t55.in in ~/ABINIT/Tutorial/):

  ndtset  3
   mkmem  0
#Ground state calculation
  kptopt1   1                                    
  tolvrs1   1.0d-18       
    iscf1   5             
#Response Function calculation : d/dk
  rfelfd2   2             perturbation
   rfdir2   1 0 0        
    nqpt2   1
     qpt2   0.0 0.0 0.0   
  getwfk2   -1           
  kptopt2   2             
    iscf2  -3             
  tolwfr2   1.0d-22       
#Response Function calculation : electric field perturbation and phonons
  rfphon3   1             
rfatpol3   1 4           
  rfelfd3   3             
   rfdir3   1 1 1         
    nqpt3   1
     qpt3   0.0 0.0 0.0   
  getwfk3   -2            
  getddk3   -1            
  kptopt3   2             
  tolvrs3   1.0d-8
    iscf3   5            
#Common input variables

#Definition of the unit cell
acell  6.15956186 6.15956186 9.83980322
angdeg  90 90 120
ntypat 2               
znucl 8 30            
natom 4                
typat 1 2 1 2          
xred                   
0.0 0.0 0.0
2/3 1/3 0.1180
2/3 1/3 0.5
0.0 0.0 0.6180
nband  24               
ecut   32.0           
ngkpt  6 6 4
nstep 240               
diemac 9.0