[QE-users] (no subject)

-- Regards, Christian P. Crisostomo, PhD Associate Professor ​Department of Physical Sciences University of the Philippines Baguio Contact info: crisostomo96...@gmail.com +639367389400 ___ Quantum ESPRESSO is supported by MaX

[QE-users] oscillating pressure during vc-relax

I'm doing a relaxation now and find that the pressure oscillates by +-0.5kbar or so with a period of maybe 6 iterations. The oscillation doesn't damp out quickly so it's taking forever to converge. It's a structure with 104 atoms run on an old Linux box with 8 processors (I'm using 7 to be

[QE-users] convergence criterion?

I've often heard it said that 1meV/atom is a good criterion for convergence tests to set ecutwfc, ecutrho and K-point sampling. I wonder if that makes sense in if the structure has very light and heavy atoms. One I'm working on now contains Ca, Si, O and H. Since each H contributes only one

[QE-users] Possible bug in QE6.5 when calculating DOS using mGGA functions

Dear QE developers, In QE6.5, I cannot calculate DOS when I have input_dft = SCAN in my input file. The same file works fine when I calculate DOS in QE6.4.1 In QE6.5, scf works fine but while calculating DOS, I receive the following error: Program DOS v.6.5 starts on 14Jan2020 at 15:41:25

Re: [QE-users] Enquiries About Quantum Espresso (Installation & Operation)

I don't know about Cygwin. Some time ago I managed to compile and run QE on Windows as described here: www.quantum-espresso.org/Doc/user_guide/node14.html#SECTION00037700 (well, sort of: the executable that had been working at home refused to open directories when I used it in a

Re: [QE-users] Enquiries About Quantum Espresso (Installation & Operation)

Thank you, Giuseppe. Just for the benefit of general info: custom support is indeed provided (for a fee) by the Quantum ESPRESSO Foundation (foundat...@quantum-espresso.org ) to individuals and companies needing personalised advice. Regards — SB > On

Re: [QE-users] qe-6.5 can not run

On Tue, Jan 14, 2020 at 10:51 AM 王少锋（Shaofeng） wrote: I compiled qe-6.5 using intel compiler 2013 > the code writing the xml data file does not work well with old Intel compilers. Comment out CALL pw_init_qexsd_input(qexsd_input_obj, obj_tagname="input") at line 1587 of PW/src/input.f90 (no

Re: [QE-users] Enquiries About Quantum Espresso (Installation & Operation)

Dear Salah I cannot help you with your installation problem, but let me add that even if it is possible to install quantum espresso on Windows machines, things are much easier using Linux. Technical support is not provided, AFAIK. You may ask your supervisor, or ask (but with

[QE-users] qe-6.5 can not run

Dear expert, I compiled qe-6.5 using intel compiler 2013 and openmpi 1.65 on the supercomputing center. However, the program can not run correctly. The input and error information is listed as follow. Please give me some suggestion. calculation = 'scf' ,

Re: [QE-users] Band unfolding code recommendations

Dear all I am preparing the PR for the bandUP repository. As soon as ready  I will let you know. Pietro On 14/01/20 09:47, Andrea Ferretti wrote: Dear Dominik, I firmly believe that you should opt for implementing the new XML scheme inside BundUP or, if lacking time, use OLD_XML with

Re: [QE-users] Band unfolding code recommendations

Dear Dominik, I firmly believe that you should opt for implementing the new XML scheme inside BundUP or, if lacking time, use OLD_XML with QE 6.3 as already suggested. in case you are interested in following this path, here https://github.com/yambo-code/yambo/tree/master/interfaces/p2y

[QE-users] Negative Core Electron Binding Energy

Dear QE users, I am trying to calculate binding energy shifts of N 1s core electrons for comparison with XPS spectra for nitrogen-containing system. For that purpose, I am using two PPs from the QE library: N.pbe-n-rrkjus_psl.1.0.0.UPF and the corresponding 1s core-hole one

[QE-users] Enquiries About Quantum Espresso (Installation & Operation)

Dear All,   This is a post-doctoral researcher in energy engineering andquantum mechanics. I am interested in Quantum Espresso for running quantummechanics calculations. I have installed CYGWin in order to install QuantumEspresso and have installed WinMostar in order to run Quantum Espresso.