i have an error while running band structure calculation for InSb. i need a
clarification
insb.band.in
Description: Binary data
insbbandout
Description: Binary data
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This may be due to variation in prefix name.
Check the given link for reference
https://www.researchgate.net/post/How_to_resolve_the_problem_of_error_in_routine_pw_readfile_and_error_openning_XML_data_file
Also, check that the outdir where all the wfcs are stored lies in the same
directory.
On
1) please include your affiliation to the message, as usually done by all
people taking part to this forum
2) I would use more meaningful and explanatory subjects, this usually results
in a faster and more appropriate answer
This being said, the code is complaining because a run with calculatio
Dear experts,
After the successful installation of qe-v6.4, pw.x gives segmentation fault
after when it prints the first few lines as;
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Waiting for input...
Reading input from standard
Some versions of the intel compiler miscompile the recently modified XML
code. A patch will be released soon. Your make.inc is perfectly fine
Paolo
On Fri, Mar 22, 2019 at 4:42 PM Hari Paudyal
wrote:
> Dear experts,
>
> After the successful installation of qe-v6.4, pw.x gives segmentation
> fa
Hello
could you try the attached patch ?
copy the file in the q-e topdir and type
patch -p1 --merge < patch_old_intel
in case you wanted to undo the patch
patch -R -p1 --merge < patch_old_intel
please let me know if it works
regards Pietro
On 03/22/2019 04:56 PM, Paolo Giannozzi wrote:
S
Hello,
I study transition metal dopants in potassium niobate. I'd like to calculate
optical properties of these systems via the GW formalism and it seems like the
SIMPLE code is just the ticket. The pure system is a semiconductor, but the
introduction of a transition metal dopant requires me t
Hello Pietro and Paolo,
Yes, it worked fine. Thank you for your quick response.
Thanks,
Hari Paudyal
SUNY-Binghamton
On Fri, Mar 22, 2019 at 12:16 PM Pietro Davide Delugas
wrote:
> Hello
> could you try the attached patch ?
>
> copy the file in the q-e topdir and type
>
> patch -p1 --merge <
Hello all. I just did a "sudo apt-get install quantum-espresso". I can
find the html documentation under /usr/share/doc and some PP files under
/usr/share/espresso, but I can find any executable or anything else. The
install gave no error messages. Where should I be able to find
"everything els
Dear colleagues,
I am facing an old (reported here already in 2017) problem: "Error in routine
average (1): nfile is wrong" with a value of 1 at the 1st line of the input
file for the nfile variable of average.x.
It seems to me that in the run-examples, which work well, the input variables
for
Dear developer,
I have vc-relaxed Hf7O8N4 (hafnium oxynitride) assuming the crystal to be
rhombohedra with a=b, alpha=beta=90 deg, and gamma=120 deg. So, I used
ibrav=4 and gave A,B,C, cosAB, cosAC and cosBC values. Part of the input
looks as follows:
*&system*
*ibrav= 4
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