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[abinit-forum] The convergence in ecut "stopped again"

From: Maryam jamali <mar_jamali@yahoo.com>
To: forum@abinit.org
Subject: [abinit-forum] The convergence in ecut "stopped again"
Date: Fri, 13 Jun 2008 12:45:53 -0700 (PDT)
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Dear all,

I have inserted my molecule in a supercell and I want to find optimized ecut. When I increase ecut or acell, the job is stopped without any error.Also I added "iscf 5" to input file, but it did not work and the job is stopped again after DATASET 3. What does go wrong with the job? I do not know what I should do to avoid this trouble.

Thank you in advance.

You can see the input as follows.

iput file:

# tube molecule in a big box

ndtset 5

ixc 11
acell 30 30 5 angstrom
angdeg 90 90 120
ecut: 5 ecut+ 5

natom 32

   xangst 2.198749        2.198749        -1.7625
          1.189919        2.872833         0.3525
          2.198749        2.198749        -0.3525
          1.189919        2.872833         1.7625
          0.000000        3.109431        -1.7625
         -1.189919        2.872833         0.3525
          0.000000        3.109431        -0.3525
         -1.189919        2.872833         1.7625
         -2.198749        2.198749        -1.7625
         -2.872833        1.189919         0.3525
         -2.198749        2.198749        -0.3525
         -2.872833        1.189919         1.7625
         -3.109431        0.000000        -1.7625
         -2.872833       -1.189919         0.3525
         -3.109431        0.000000        -0.3525
         -2.872833       -1.189919         1.7625
         -2.198749       -2.198749        -1.7625
         -1.189919       -2.872833         0.3525
         -2.198749       -2.198749        -0.3525
         -1.189919       -2.872833         1.7625
          0.000000       -3.109431        -1.7625
          1.189919       -2.872833         0.3525
          0.000000       -3.109431        -0.3525
          1.189919       -2.872833         1.7625
          2.198749       -2.198749        -1.7625
          2.872833       -1.189919         0.3525
          2.198749       -2.198749        -0.3525
          2.872833       -1.189919         1.7625
          3.109431        0.000000        -1.7625
          2.872833        1.189919         0.3525
          3.109431        0.000000        -0.3525
          2.872833        1.189919         1.7625

toldff 5.0d-5
ntypat 1
znucl 6
typat 32*1

nkpt 1
nstep 50

iscf 5
diemac 12.0

[abinit-forum] The convergence in ecut "stopped again", Maryam jamali, 06/13/2008
- Re: [abinit-forum] The convergence in ecut "stopped again", Anglade Pierre-Matthieu, 06/14/2008