Dear all
I want to calculate nmr for a system with C, H, and O. however, the scf
calculation stops after printing out 'Starting wfc are 476 atomic wfcs'
and gives no other information.
Can anybody helps me to find the reason?
thanks in advance
here is my input
calculation = 'scf'
restart_mode
On Thu, 2013-05-16 at 08:21 +0200, mohnish pandey wrote:
> Do you really need this high cutoff as pointed out by Jia?
with norm-conserving PP high cutoffs may be required
> Just a side note: I think starting with 'atomic + random' is a better
> choice rather than just 'atomic'.
'safer'
Dear Xue,
Do you really need this high cutoff as pointed out by Jia? Just a side
note: I think starting with 'atomic + random' is a better choice rather
than just 'atomic'.
On Thu, May 16, 2013 at 2:34 AM, Jia Chen wrote:
> Hello,
>
> 1000 states with 100Ry as cutoff. I guess you really need
Hello,
1000 states with 100Ry as cutoff. I guess you really need to wait for a
while...
On Wed, May 15, 2013 at 7:28 PM, Yong Xue wrote:
> Dear All
> I am doing a relax calculation for a system composed of Na, Si, and O.
> However, the calculations stops printing any results though it is
Dear All
I am doing a relax calculation for a system composed of Na, Si, and O.
However, the calculations stops printing any results though it is still in
running.
The last line in the output file:
starting charge 886.76971, renormalised to 1024.0
Starting wfc are 1232 atomic wfcs
