[QE-users] i have doubt

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 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso

Re: [QE-users] i have doubt

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

Re: [QE-users] i have doubt

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

[QE-users] pw.x prints the first few lines and segmentation fault

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

Re: [QE-users] pw.x prints the first few lines and segmentation fault

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

Re: [QE-users] pw.x prints the first few lines and segmentation fault

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

[QE-users] SIMPLE code for defects

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

Re: [QE-users] pw.x prints the first few lines and segmentation fault

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 <

[QE-users] install problem with apt-get on Ubuntu 18.04.2

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

[QE-users] Error in routine average (1): nfile is wrong

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

[QE-users] Inconsistency of vc-relax output file

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