I have tried another system. It goes well. Thanks!
wangjingjing at ciac.jl.cn
??2011-11-10
Maybe it is a spin-polarized case ?
Then you have to edit optimize.job and execute runsp_lapw
instead of run_lapw.
Am 06.11.2011 05:39, schrieb ??:
> Thanks. I have drawn the band structure following your advice.
> Here is another problem I met. It is my first time to do volume optimization
Thanks. I have drawn the band structure following your advice.
Here is another problem I met. It is my first time to do volume optimization
using Wien. The Optimization always stops with ?LAPW1 -Error?. The lapw.error
file looks like this:
Error in LAPW1
'INILPW' - can't open unit: 18
'INILPW
Hi, Sir,
When plotting the band structure, I met the tips as follows:
number of k-points read in case.vector= 101
here 1 Ci
here 21 Ci
here 41 Ci
here 61 Ci
here 81 Ci
SPAGH END
0.436u 0.127s 0:00.60 91.6% 0+0k 0+0io 0pf+0w
It o
Most likely you have a case.irrep(up/dn) file, which does not fit to the
current output1/up/dn.
Either run x irrep -band -up/dn; or rm case.irrep*
Am 04.11.2011 06:58, schrieb ??:
> Hi, Sir,
>When plotting the band structure, I met the tips as follows:
>
> number of k-points read in case.ve
Dear Prof. Blaha and Wien2k users
I am calculating the case of Si02 and it seems to work fine with the
Number of k-points: 10, the SCF calculation is successful. After
increasing the number of k-points to 50, and 100 the SCF calculation
stops on cycle 1 on lapw2, with only an error message -
No.
This depends on the details of your reaction.
The correct procedure is to use "converged" k-meshes, i.e. test each
single calc. for k-convergence such that E-tot is changing less than your
required
accuracy.
If your reaction is: metal + molecule --> insulator
you need probably MANY k-poi
Dear fellow users,
I am a new Wien user and I've got a very general question: I am calculating
reaction
enthalpies and I read somewhere that when calculating the energies of reactants
and
products, the number of k points should be the same for all of them in order to
be
comparable. Does this re
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