The ABINIT Users Mailing List ( CLOSED )

[hyello25@gmail.com]

Dear Matthieu Verstraete, Michel Cote, Jian Sun,

   Thanks for all your previous kind suggestion.
   I did not solve the problem of "the stop of el-ph calculation".
------------------------------------------------------------------------------
>I met a weird problem when putting the el-ph calculation of mgb2. The 
>calculation cannot continue when ndtset exceeds 6 or 7 in the job. It stopped
>when reading the WFKs from the 1st and previous nscf results. And the log 
>file stopped at 
>-----------------------------------------------------------------------------
>mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
>mkfilename : getwfq/=0, take file _WFQ from output of DATASET 2. 
>getdim_nloc : deduce lmnmax = 4, lnmax = 2,
>lmnmaxso= 4, lnmaxso= 2.
>distrb2: enter
>mpi_enreg%parareel= 0
>mpi_enreg%paralbd= 1
>mpi_enreg%paral_compil_respfn= 0 
>distrb2: exit
>------------------------------------------------------------------------------
>and never continue again even after hours. While, the cpus were still 
>running 
>100% load all the time. 
>Does this problem relate with my compile process?
>My os is Rocks 4.3, and the version of abinit is 5.35. using ifort 9 and 
>OpenMPI 1.2.4
-----------------------------------------------------------------------------
   I confirmed that the space of my disk is still enough though these WFK 
files are large. I tried different version abinit, it is seems that the 
problem still exit in abinit5.4.3 and 5.4.4 in my system. The input file is 
at the end of this mail.

   Is there any other way to do el-ph calculation but with short and easy 
form of input file. In oder  to  do 6x6x6 q points grid(28 q points all), the 
input file is too long. So that it is very easy to make mistakes. 

   Thanks again for you all.

   And the input file of MgB2 el-ph calculaiton is(the job will stop at 
dateset 6 ) :
----------------------------------------------------- 
  ndtset 10
  jdtset 1 2 3 4 5 6 7 8 9 10
 
# DATASET 1 : make ground state wavefunctions and density 
  kptopt1  3
  tolwfr1  1.0d-20
  prtden1  1
   nline1  10  

  rfphon1   0
  tolvrs1   0 
    nqpt1   0
#---------------------------------------------------------------
    nstep   1000             # Maxiumum number of SCF iterations 
    iscf    3

nshiftk 1
shiftk 0.0 0.0 0.0
ngkpt 18 18 18    # 18 18 18 

#Common input variables
occopt 7
tsmear 0.005

  acell   5.7589290649E+00  5.7589290649E+00  6.5799263376E+00
  rprim    1         0         0      
         -1/2    sqrt(0.75)    0        
           0         0         1 

#Definition of the atom types
  ntypat     2
  znucl   12   5
  natom   3
  typat   1  2  2
   xred   0.0  0.0  0.0
          1/3  2/3  0.5
          2/3  1/3  0.5

   ixc      1   
  ecut     65.0
#---------------------------------------------------------------#
  rfphon    1 
  tolvrs    1.0d-6 
  kptopt    3  
    nqpt    1

#  DATASET 2:   qpoint Gamma
    iscf2    -3
  rfphon2     0                        
  tolwfr2  1.0d-20
  tolvrs2      0
  getden2     1           
     qpt2   0.0 0.0 0.0
#  DATASET 3,4,5--6,7,8--9,10,11: qpoint at Gamma
rfatpol3  1 1 rfdir3  1 0 0   getwfk3  1 getwfq3   2  qpt3   0.0 0.0 0.0
rfatpol4  1 1 rfdir4  0 1 0   getwfk4  1 getwfq4   2  qpt4   0.0 0.0 0.0
rfatpol5  1 1 rfdir5  0 0 1   getwfk5  1 getwfq5   2  qpt5   0.0 0.0 0.0
rfatpol6  2 2 rfdir6  1 0 0   getwfk6  1 getwfq6   2  qpt6   0.0 0.0 0.0
rfatpol7  2 2 rfdir7  0 1 0   getwfk7  1 getwfq7   2  qpt7   0.0 0.0 0.0
rfatpol8  2 2 rfdir8  0 0 1   getwfk8  1 getwfq8   2  qpt8   0.0 0.0 0.0
rfatpol9  3 3 rfdir9  1 0 0   getwfk9  1 getwfq9   2  qpt9   0.0 0.0 0.0
rfatpol10 3 3 rfdir10 0 1 0   getwfk10 1 getwfq10  2  qpt10  0.0 0.0 0.0
rfatpol11 3 3 rfdir11 0 0 1   getwfk11 1 getwfq11  2  qpt11  0.0 0.0 0.0

.........................(other Qpoints )