Dear all
I install the latest version of WIEN2k (13.1)
I followed all the steps (MBJ) mentioned in userguide..
I chose the GaAs structure as an example
but in the last step I have the following error:
GaAs$ run_lapw -i 80
hup: Command not found.
STOP LAPW0 END
At line 1831 of file lapw0.F (unit
Make sure you have csh (and/or tcsh) installed.
Am 06.12.2013 19:34, schrieb Telem Unsal:
hi,
I am a new user, and trying to insall wien2k on ubuntu 12.04 32 bit. I have
downloaded wien2k_13.tar and executed
tar -xvf WIEN2k_13.tar
gunzip *.gz
chmod +x ./expand_lapw
these commands successful
hi,
I am a new user, and trying to insall wien2k on ubuntu 12.04 32 bit. I have
downloaded wien2k_13.tar and executed
tar -xvf WIEN2k_13.tar
gunzip *.gz
chmod +x ./expand_lapw
these commands successfuly. but I had an error whiler executing
./expand_lapw
command. ı am gettin an error like this
Make sure you use run_lapw with the '_' underscore, or else it will take
run command, which is the same thing as run_lapw, with the non-existent
option 'lapw'. Or, just use run (runsp) for spin polarized and never use
'_lapw' again.
On Fri, Dec 6, 2013 at 8:29 AM, berber mo wrote:
>
>
>
> *hell
hello dear users..
i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64
i have a problem, with mBJ and i follow the instructions in userguide.
i try with GaAs structure :
berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw
prepared GaAs.inm_vresp and changed to R2V in GaAs.in0
Now do:
run_lapw -i 1 -NI #
Dear Prof. Rubel and Sheikh,
> Are there total or partial forces? What are the values?
Oops! It was partial force that was large:
:FOR002: 2.ATOM 6.892 0.000 0.000 6.892
partial forces
Then, I performed one more iteration by adding -fc flag to my run to s
grep for :RKM in case.scf
On Fri, 6 Dec 2013, Parker, David S. wrote:
Dear all: I am running a large calculation and got the above error message in
case.scf, which I presume is due to a limit in param.inc
on the size of the matrix to be diagonalized in lapw1. Does anyone know where
I can fin
Dear all: I am running a large calculation and got the above error message in
case.scf, which I presume is due to a limit in param.inc
on the size of the matrix to be diagonalized in lapw1. Does anyone know where
I can find the actual RKmax lapw1 used (not the value specified in case.in1)?
Than
Dear WIEN2k mailing list,
I've been trying to compute the effective number of valence electrons of
crystalline silicon from the optical sum rule and I'm getting value of
7.4 (as calculated by the joint program) instead of the expected value
around 8 (4 valence electrons per atom).
I already have
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