The ABINIT Users Mailing List ( CLOSED )

[jian sun <jasonsun98@hotmail.com>]

Hi, Guangrui,
 
Make sure your hard disk space is enough for the *1WF files, they are very big and can be too much if you have and low symmetry a lot of q points.

-- 
 Jian Sun 
 Steacie Institute for Molecular Sciences (SIMS) 
 National Research Council of Canada (NRC) 
 100 Sussex Drive, Ottawa, ON, K1A 0R6
 


> Date: Thu, 11 Oct 2007 17:58:28 +0200
> To: forum@abinit.org
> From: hyello25@gmail.com
> Subject: [abinit-forum] problem about the stop of el-ph calcualtion
>
> Dear abinit users,
> 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
>
> Besides, does the warning below matter?
> ------------------------------------------------------------------------------
> -P-000 0 hdr_check: WARNING -
> -P-0000 Restart of self-consistent cal culation need translated wavefunctions.
> -P-0000 Indeed, critical differences between current calculation and
> -P-0000 restart file have been detected in:
> -P-0000 * the number, position, or weight of k-points
> -P-0000 * the format of wavefunctions (istwfk)
> -P-0000 ==============================================================================
>
> Thanks a lot.

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