[QE-users] Chosing OFLAG for intel parallel studio when compiling q-e.

Hi, When compiling the q-e git master version with intel parallel_studio_xe/2020.1.102, I want to set the OFLAG to xHOST for obtaining the optimized perfromance according to my CPU architecture. For achieving this aim, I tried the following but failed. See the output for more information: $

[QE-users] Whether do I need to building my own FFTW3 Interface Wrapper Library or use the integrated one of intel parallel studio for compiling q-e?

Hi, For compiling the q-e git master version, I use the parallel_studio_xe/2020.1.102 as the toolchain. I also noted that the intel official notes on "Building Your Own FFTW3 Interface Wrapper Library" from here:

[QE-users] Very Complex Crystal?

Hi Everyone, I have a compound that has 56 atoms in the unit cell, and my computer cannot really seem to handle the computation load. Is there any advice anyone could give to lighten up the load? I've pasted my input file below. calculation = 'vc-relax' prefix = 'TaCuO' outdir =

[QE-users] Momentum matrix element with HSE

Hello users, I had earlier posted this question as a reply to an earlier thread, but I figure that I might receive an answer to it this way. I wanted to calculate the momentum matrix element (and subsequently, optical selection rules) for my material with HSE turned on. Currently, QE does not

Re: [QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

I put your cif file into the MaterialsCloud input file generator (https://www.materialscloud.org/work/tools/qeinputgenerator). It returned the following QE input file: calculation = 'scf' etot_conv_thr = 1.00d-04 forc_conv_thr = 1.00d-04 outdir = './out/' prefix =

Re: [QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

Hello, as far as I know, cif2cell produces the primitive cell by default if it can find it, apparently in this case it cannot. Anyway, you can always do it by hand, it is a bit boring but in the worst case it will only take a few hours. cheers On 7/17/20 4:04 PM, rekha sharma wrote: Dear

Re: [QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

Dear Sir, In the mcu directory, I am getting what you got. ipython Python 3.6.3 |Anaconda, Inc.| (default, Oct 13 2017, 12:02:49) Type 'copyright', 'credits' or 'license' for more information IPython 6.1.0 -- An enhanced Interactive Python. Type '?' for help. In [1]: import mcu In [2]: mcu

Re: [QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

Dear Prof. Lorenzo cif2cell seems to be easy to use. I have downloaded the Cs2AgAuBr6 from materials project (cif file is attached herewith) but I do not find the primitive cell from it. I used as cif2cell Cs2AgAuBr6-conv.cif I am getting 40 atoms as is in conventional one. Could you tell me how

Re: [QE-users] Error during quantum ESPRESSO compiling

I also tried to compile the program without intel libraries. However, I receive the following error message, again. Any comment would be appreciated. plotband.f90:58.16: CHARACTER(len=:), ALLOCATABLE :: line 1 Error: Syntax error in CHARACTER declaration at (1)

[QE-users] Error during quantum espresso compiling

Dear all, Hello. I am trying to install quantum ESPRESSO. However, I got an error as following and the program can not be installed. I have tried different version of that. I was wondering if you wouldhelp me in solving the problem. ../../FFTXlib/libqefft.a: could not read symbols: File in wrong

Re: [QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

I normally use cif2cell¹, it can produce conventional or primitive cell from a cif file. The I usually convert the Cartesian cell axes to ibrav using scan_ibrav.x (PW/tools), or by hand if it is easy hth [1]Comput. Phys. Commun. 182, 1183 (2011) On 7/16/20 4:10 PM, rekha sharma wrote: Dear

Re: [QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

Dear Rekha, Just thought it might be worth mentioning that the c2x software (https://www.c2x.org.uk/) provides a straightforward interface to spglib and can read/write both CIF and Quantum espresso input files. One would invoke it with the --primitive operation to do what you require. Best,