Dear users and developers,
I am using mBJ calculation for NiCo2O4 with a mixed spinel and inverse spinel
structure. The calculation is running fine for more than 20 cycles ( i have
tried twice) and the stops with the lapw0 error
Error in LAPW0 'LAPW0' - case.grr file not present, which is
Hi,
The value in case.grr is the average of (grad rho)/rho in the unit cell.
Apparently some nonsense large value is obtained. Using a smaller mixing
factor in case.inm (e.g., 0.05) may help.
F. Tran
On Thu, 10 Oct 2013, Dileep Krishnan wrote:
Dear users and developers,
I am using mBJ
Two remarks to the problems reported below:
a) After a runfsm calculation, you do NOT have valid case.vectorup/dn
files (only dn), so you cannot calculate QTLs directly, but need to
recalculate x lapw1 -up
b) Of course, in many cases a FSM calculation will give you the desired
moment ONLY
Respected Community Members,
I would be thankful if someone confirms the Format of the position of the
atoms. We generated the structure file for a spinel compound ZnAl2O4 by
selecting the space group No Fd-3m #227, chosing cubic lattice constant and
angles, Selecting positions
How ?? did you generate this.
the struct editor of w2web or makestruct with:
#227,
Zn(0.125,0.125,0.125),
Al 0.5,0.5,0.5),
O (0.2534,0.2534,0.2534)
gives you 8 O positions.
On 10/10/2013 09:55 AM, Masood Yousaf wrote:
Respected Community Members,
I would be thankful if someone
I'm not very familiar with valgrid, but all those reports seem not
relevant to me.
It seems to complain about all allocated arrays, which are not set to
zero globally. But this does NOT mean that one uses uninitialized
variables or assumes that the compiler sets them to zero.
PS: I don't have
Dear WIEN 2K users and Prof Blaha,
We are doing EOS calculations (Energy versus Volume) of a 5d late
transition metal using spin orbit (SO) interaction. There is no problem
upto 25% compression, but beyond this compression the energy value suddenly
drops to a very low value. When we checked the
It seems you have (at least partly) already figured out, where the
problem is. So the next step is to find out why and how this could happen.
Unfortunately, I do not really see a possibility to give you a more
detailed help. For this I'd need to do these calculations myself.
On 10/10/2013
Peter Blaha píše v Čt 10. 10. 2013 v 12:22 +0200:
I'm not very familiar with valgrid, but all those reports seem not
relevant to me.
It seems to complain about all allocated arrays, which are not set to
zero globally. But this does NOT mean that one uses uninitialized
variables or assumes
Sorry, but I agree with Peter I am 99.9% certain that this is not a bug
in the mixer. The way to test this is (with ifort) to use -ftrapuv ; the
arrays are not set in mixer.F but elsewhere within some complicated
subroutines. This flag forces a fault if an undefined variable is used.
Laurence Marks píše v Čt 10. 10. 2013 v 09:40 -0500:
Sorry, but I agree with Peter I am 99.9% certain that this is not a
bug in the mixer. The way to test this is (with ifort) to use
-ftrapuv ;
That is not true. According to ifort docs:
-ftrapuv
The option sets any uninitialized local
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