Check case.outut0.
But most likely, change the IFFT parameters in case.in0
Either put 0 0 0 2.0
or just increase the IFFT-factor from 2 to eg. 3
Am 20.04.2012 22:13, schrieb Jose Alfredo Camargo Martinez:
Hi
I get the following error in lapw0, in a process of optimization.
In the first
Hi
I get the following error in lapw0, in a process of optimization.
In the first cycle did not show this error, this occurs in the second cycle.
(I am doing this calculation in parallel mode)
STDOUT shows
ERROR status in
Dear Users
When the squeegee sequinte structure.
sb2te3
R
LATTICE,NONEQUIV.ATOMS: 3166_R-3m
MODE OF CALC=RELA unit=ang
28.345903 28.345903205.980229 90.00 90.00120.00
ATOM -1:
X=0.9998 Y=0. Z=0.3988
MULT= 6 ISPLIT= 8
-1:
X=0.0002 Y=0.
Almost certain you have a mistake in your struct file -- 28x28x205
unit cell!. This is much to big for lapw0 without mpi.
2012/4/2 Antonio Vanderlei dos Santos - Fisica vandao at urisan.tche.br:
Dear Users
When the squeegee sequinte structure.
sb2te3
R LATTICE,NONEQUIV.ATOMS: 3166_R-3m
Dear users
I modifications and decreases the structure, but now
the seurge sequinte error.
Error in LAPW1
'SELECT' - no energy limits
found for L= 1
'SELECT' - E-bottom -17.57300 E-top -200.0
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I managed to reduce my structure.
I can start the calculation.
No
longer appears ghost bands.
But is running indefinitely LAPW2C.
Em
02/04/2012 16:28, Laurence Marks escreveu:
Did you redo the
initialisation, you have to.
---
Professor Laurence Marks
Dear Vandao,
Perhaps the command in bash shell
ulimit -s unlimited
before starting run_lapw could help. In case you use c-shell you write
limit stacksize unlimited
Tomas
Dear Wien2k users,
I'm having trouble calculating multilayer is happening beneath the error.
help.
Calculating fe4n
Dear Wien2k users,
I'm having trouble calculating multilayer is happening beneath the error.
help.
Calculating fe4n in /home/vandao/meus/fe4n
on Fisica-Host-Wien2k with PID 25611
start (Wed Jan 5 12:29:50 BRST 2011) with lapw0 (40/99 to go)
cycle 1 (Wed Jan 5 12:29:50
Hi!
After I run the command:
run_lapw -ec 0.0001 -NI
I got an error message:
/soft/apps/packages/WIEN2k/lapw0: Command not found.
stop error.
There is no such file (lapw0) in the work directory but there is lapw0para.
Doe it mean that the parallel version was installed instead of a
sequential
Did you install WIEN2k ?
Did you compile the sources ?
No error messages ? Or did you neglect that ??
It seems that at least the code in SRC_lapw0 was not compiled properly.
(cd $WIENROOT/SRC_lapw0; cat compile.msg)
WIEN consists of c-shell scripts (lapw0para is one of them), and of
several
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