The error says:
/home/user/Desktop/Wien2k/mixer: Command not found.
Now got your $WIENROOT and do an ls -als mixer
and see if you have the program mixer ???
If not, something happened during installation.
cd SRC_mixer
more compile.msg and search for any problem.
PS: Are you using
Dear Hajar,
it will be easier to make a suggestion, if you can also provide some
insight to the properties that you would like to capture. For now it is
not clear why do you need hydrogen termination instead of taking
advantage of the periodic boundary conditions (especially for graphene)?
nmat=1, real case:The H matrix has 10^4 *10^4 elements, one element is
stored
in 8 bytes ~ 10^9 bytes = 1 GB.
We need probably 50 % or so more (for eigenvectors and other arrays).
Without inversion (complex case), you need twice as much memory.
PS: more exact values: take a know
Dear Prof. Blaha,
Thank you very much for your help !
All the best,
Luis
2013/6/11 Peter Blaha pbl...@theochem.tuwien.ac.at
nmat=1, real case:The H matrix has 10^4 *10^4 elements, one
element is stored
in 8 bytes ~ 10^9 bytes = 1 GB.
We need
Hello all, I am a new Wien2k user and I'm having some problems with running
the SCF cycle for TiC (I am following the user guide for this calculation.)
I am running version 11.1 on Ubuntu 12.04 LTS compiling with gfortran.
Checking the STDOUT I have the following:
hup: Command not found.
STOP
mixer not found means literally that. Probably you did not compile it correctly.
On Tue, Jun 11, 2013 at 1:57 PM, andrew tan andta...@gmail.com wrote:
Hello all, I am a new Wien2k user and I'm having some problems with running
the SCF cycle for TiC (I am following the user guide for this
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