Dear all,
I have initialize and also optimize the structure file of Cu2ZnSnS4 using
the 64k point and further we have computed the Density of states using
1000k point but when we are computing the optical properties then it give
the error like
forrtl: severe (179): Cannot allocate array -
Thanks for the help. It is working now.
On Wed, Jun 6, 2012 at 7:36 PM, Gavin Abo gsabo at crimson.ua.edu wrote:
^M: Command not found. - Most likely the file opticpara_lapw was
transferred from Windows to the Linux system.
To remove the Windows carriage returns in the file (^M), try the
Here is the modified opticpara_lapw
Am 05.06.2012 19:36, schrieb soumyajyoti haldar:
Dear Prof. Blaha,
How we can get the modified file? Will you update the file after modification
in the download section of the site ?
On Tue, Jun 5, 2012 at 3:56 PM, Peter Blaha pblaha at
Dear Prof. Blaha and other users,
I am trying to run x optic -p with the new file you provided. I am getting
following error
Commandline: x optic -p
Program input is:
^M: Command not found.
foreach: Words not parenthesized.
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command
^M: Command not found. - Most likely the file opticpara_lapw was
transferred from Windows to the Linux system.
To remove the Windows carriage returns in the file (^M), try the
following command in the Linux terminal:
dos2unix $WIENROOT/opticpara_lapw
If you don't have dos2unix on your system,
Dear Prof. Blaha and Wien2k Users
I am also getting similar result. What may be the cause ?
On Thu, May 31, 2012 at 4:58 PM, shahram solimanpour
shsolimanpour at gmail.com wrote:
Dear P.Blaha and Wien2k Users,
i want to calculate the optical properties using Wien2k_11.
everything is ok,
Dear Prof. Blaha and Wien2k Developers,
In lines 271-289 of opticpara_lapw (WIEN2k_11.1 Release 14/6/2011),
should ${scratch} be added in front of $case.symmat_$i$updn,
$case.mommat_$i$updn, $case.mat_diag_$i$updn, and $case.mme_$i$updn?
For example, ${scratch} seems to be given in the def
You are absolutely right. $SCRATCH is not used consistently in x_lapw and
opticpara
I'll add ${scratch} in front of all $case.symmat_$i$updn lines (and similar for
other files)
in opticpara_lapw.
Am 05.06.2012 15:23, schrieb Gavin Abo:
Dear Prof. Blaha and Wien2k Developers,
In lines
Dear Prof. Blaha,
How we can get the modified file? Will you update the file after
modification in the download section of the site ?
On Tue, Jun 5, 2012 at 3:56 PM, Peter Blaha pblaha at
theochem.tuwien.ac.atwrote:
You are absolutely right. $SCRATCH is not used consistently in x_lapw and
Dear P.Blaha and Wien2k Users,
i want to calculate the optical properties using Wien2k_11.
everything is ok, but when i execute 'x optic' commend, the following
error has occurred:
cat: BaSn.875Mn.symmat_1up: No such file or directory
cat: BaSn.875Mn.mommat_1up: No such file or directory
cat:
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