Dear Wien2k users:
I got a problem in using analysis function in Wien2k.(V 7.3)
I am calculating a ABO3 super cell in parallel mode with 32 nodes. The unit
cell has 160 atoms.
I tried to use analysis to see the "ENE FER DIS NEC-new NEC-old MMTOT" from
case.scf file but have not got any result.
Dear wien2k developers and users:
I got a strange "isolated bands" problem in calculation in parallel mode. My
case is a supercell of ABO3 structure with 160 atoms.
I added 0.2 corehole in oxygen. I made symetry as p1. B is 4d metal. R-MT*K-MAX
is 7, GMAX is 12,mixer is 0.4.
It was fine during
> But when calculating the super cell:
> 1 I got message "> energy in SCF NOT CONVERGED "in .dayfile.
>
That only means that the maximum number of iterations you specified was
reached, without meeting your energy convergence criterium. If the
calculations was converging, just continue.
> 2
If you do not have a case.scf file, you did not complete even a single
iteration. There must be *.error files present. Familiarize yourself
with how to use this code by taking a related simpler case (bulk ABO3
?) before going to a supercell with 160 atoms.
Stefaan
Quoting Dong Su :
> Dear
Dear wien users,
I have noticed a problem with orb, generated with ifort 10.1: *vorbup
and *vordn are (nearly) empty.
On the other hand, with ifort 10.0 everything seems to be fine.
Regards,
Rossitza
Florent Boucher wrote:
>Dear Gerhard,
>I just want to come back to your previous message concer
which small version ?
which mkl ?
Ciao
Gerhard
PS.: presently I am using only ifort 10.0 and mkl 9.1 for calculations, seems
to be much more stable.
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] im Auftrag
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Hi, Stefaan:
Thank you for you suggestions.
1 During running. There were no error files in the super cell case.I do see
cycle in .dayfile. The last cycle of .dayfile shows:
> lapw2 -c -p(21:40:56) running LAPW2 in parallel mode
saguaro-10-7 219.805u 27.321s 4:11.31 98.3% 0+0k 0+0
> :ENERGY convergence: 1 0.0001 .4750
> :CHARGE convergence: 0 0. .0056402
>
> Does it look good right?
This is reasonable convergence, although not perfect yet. Check
whether the observable quantities you are interested in are converged.
> I have calculated this ABO3 case of
or some third number
independent from scf calculation?
Many thanks,
Igor
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Dear Wien2k users:
I am trying to reproduce the results of the handout for the calculation of
electric field gradient for Indium. The steps I followed are:
1.-Construct the case.struct file as indicated in the manual.
2.-Start the calculation with init_lapw set GGA with a separation energy
of
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