[QE-users] QE calculation stops abruptly at same point with no error

[Shivesh Sivakumar]

Hello all,

I am trying to run an scf calculation for calculating charge density for my
system (~450 carbon atoms, a massive graphene sheet). But the calculation
always stops at the same point 'CG style diagonalization..' or 'starting
wfcs are randomized' if I used david style diagonalization.I have tried
tweaking parameters but to no avail. I suspect it is not a memory problem
since I have tried running the calculation on high memory cluster, but the
problem persists. Any help would be much appreciated.

Best,
Shivesh Sivakumar
University of Washington
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200223/06adab26/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: INPUT
Type: application/octet-stream
Size: 23287 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200223/06adab26/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: OUTPUT
Type: application/octet-stream
Size: 39941 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200223/06adab26/attachment-0001.obj>