Dear Wien2k users,
I am running force optimization of a spinel compound using
MSR1a scheme. However, after each iteration we are only able to find FGL
component of force not the force component in local coordinate system
(FOR). I have checked the SCF file only FGL is written at
No problem. MSR1a produces slightly less output that MSR1.
N.B., :FGL has more decimal points than :FOR, and this is needed.
On Tue, Aug 19, 2014 at 7:12 AM, shamik chakrabarti shamik...@gmail.com
wrote:
Dear Wien2k users,
I am running force optimization of a spinel
Dear Laurence Marks Sir,
But then how can we know :FOR ...which is needed to be
compared with similar type of values (:FOR) for other structures?
On Tue, Aug 19, 2014 at 5:56 PM, Laurence Marks l-ma...@northwestern.edu
wrote:
No problem. MSR1a produces slightly less output
Use :FGL instead of :FOR to compare.
On Tue, Aug 19, 2014 at 8:34 AM, shamik chakrabarti shamik...@gmail.com
wrote:
Dear Laurence Marks Sir,
But then how can we know :FOR ...which is needed to be
compared with similar type of values (:FOR) for other structures?
On
Dear Professor and all users,
I just installed the WIEN2K package and everything seems fine when I tried
to run the example TiC through w2web except the error in lapw1 like
following:
start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go)
cycle 1 (Tue Aug 19 20:45:48
It seems that you have units set to Angstroms (unit=ang), but the
actual values are in Bohr (8.178738 Ang would be too much).
Oleg
On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang miz...@eng.ucsd.edu wrote:
Dear Professor and all users,
I just installed the WIEN2K package and everything seems
As a reminder, lattice constants in the case.struct file are always in
bohr. The unit=ang' is only used by w2web, which is a flag that tells
the program if the value should be converted or not for display in
StructGen.
As it says, the problem is that it cannot open the TiC.vector file in
the directory '/work/02212/miz016/WIEN2K/data/scratch/'. The problem
might with how you defined SCRATCH, probably you should set it to use
the current case directory
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