I just wanted to learn the method,
Problem is sorted out. I had small mistake in indm file. This SCF cycle was
showing vec2old_lapw: Command not found and at the end Unmatched . .
Is it everything fine?
Thanks,
*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*
On Fri, Jun 5, 2015 at 1:57
Dear Gavin Abo,
Thanks for your useful comment.
This time i am getting '*Error in Vorb*' at second iteration. I used
following initializations switch.
switches for instgen_lapw :: -nm (i also tried with -up)
spin polarization :: y
antiferromagnetic :: N
Thanks,
No, those are errors that you should address. The vec2old_lapw error
should be resolved first, because it might be causing the unmatched error.
Usually, the vec2old_lapw: Command not found occurs because tcsh is
not installed. Though, it could also happen if the Linux environment
cannot
I have installed 'tsch' that removed vec2old_lapw: Command not found. But
still at the end of each cycle 'unmatched error are there.
Thanks,
*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*
On Fri, Jun 5, 2015 at 7:22 PM, Gavin Abo gs...@crimson.ua.edu wrote:
No, those are errors that you
Ok, good to hear that the problem is resolved.
On 6/5/2015 1:34 PM, Soumen Bag wrote:
This time i deleted all the files and started the calculation from
fresh. there is no longer unmatched error.
Many Many thanks for the help.
*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*
On Sat, Jun
Dear Wien2k experts,
I want to do LDA-U non magnetic calculation for SrVO3 using *LSDA*
correlation function. I am getting following error during *ord*
execution.
=
*end-of-file during read*, unit 10, file ~/SRVO/SRVO3.dmat
=
i used following
As described in section 4.5.6 Orbital potentials on page 47 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic
LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb).
It looks like you ran x orb instead of x orb -up (or x orb
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