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

Good, you have already used the dev branch. Then you can check more details through ipython (exceute "ipython" in your terminal) In the python IDE, In [1]: import mcu In [2]: mcu Out[2]: In [3]: mcu.CELL Out[3]: mcu.cell.main.CELL You can examine that the loaded MCU is indeed the one you used

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

Dear Sir, This is what I am getting with git log (posting only part of the output) commit 2155314c447b9f8b7b3a837b532cd2baa350c8f4 Author: hungpham2017 Date: Tue Jul 14 14:06:02 2020 -0500 small bug in detecting BAND block in fort.25 of CRYSTAL commit

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

Hello, Rekha It seemed the latest version of 'dev' branch of MCU wasn't properly loaded in your case. Can you execute the "git log" in the cloned MCU? That can help us to know which branch you are using. rekha sharma 于2020年7月17日周五 上午3:20写道： > Sir, > I am running it on Ubuntu18.04 > > steps I

Re: [QE-users] Error with pw2gw.x

Hello, Sorry to bring up this topic again, but I realized the finite difference method (in BerkeleyGW) for calculating optical selection rules require wavefunction data from both the original k-grid and q-shifted grid. These calculations are proving to be very computationally expensive. I have

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

Sir, I am running it on Ubuntu18.04 steps I followed are: git clone -b dev https://github.com/hungpham2017/mcu.git cd mcu sudo python3.7 setup.py install updated path in ~/.bashrc as export PYTHONPATH=/home/rekha/mcu:$PYTHONPATH source ~/.bashrc cd ~/case my mcu.py is #!/usr/bin/env

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

It looks me like there is some problem with the Python interpreter in your environment, not the code itself. You can try to add this following line at the beginning of your python script and rerun it: #!/usr/bin/env python I found a similar problem here

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

Now I am getting import-im6.q16: unable to grab mouse `': Resource temporarily unavailable @ error/xwindow.c/XSelectWindow/9186. when I do import mcu On Thu, Jul 16, 2020 at 11:15 PM Hung Pham wrote: > Hell Rekha, > > I guess you downloaded the master branch, I haven't had time to document >

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

Hell Rekha, I guess you downloaded the master branch, I haven't had time to document the codes yet with many new functions. Hence, the latest code remains in the dev branch, please: git clone -b dev https://github.com/hungpham2017/mcu.git let me know if you have any other questions. Hung On

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

Dear Sir, I have cloned it and then added the path to ~/.bashrc. But my import mcu is not working. My python path is: export PYTHONPATH=/home/rekha/mcu:$PYTHONPATH I have created a file "mcu.py" in which I kept import mcu work = mcu.CELL(cif='conventional.cif') prim_cell = work.to_prim_cell()

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

I use the code FINDSYM (https://stokes.byu.edu/iso/findsym.php) which takes a cif file (of conventional or primitive cells) and output the primitive cell parameters. Can be used online or downloaded. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie

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

CrystalMaker will do it, at least on the simple structure I tried. It has a 'Discard Symmetry' command. I like CrystalMaker for a number of purposes such as creating supercells. The only bad thing about it is that you have to buy it. I think it's worth it, though. No, I don't work for the

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

Sorry, there was a typo in the example script, it should be this: import mcu work = mcu.CELL(cif='conventional.cif') prim_cell = work.to_prim_cell() work.write_cif(prim_cell, filename='primitive') Hung Pham On Thu, Jul 16, 2020 at 12:12 PM Hung Pham wrote: > Hello Rekha, > > Spglib library

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

Hello Rekha, Spglib library is doing what you are looking for. Spglib has a python interface and can be easily installed via Pip or conda.. But you need to make a cell tuple (from CIF) which contains the lattice information, this requires some minimal

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

Thank you very much sir, My materials are very new and not available in any database. On Thu, Jul 16, 2020, 22:24 Yuvam Bhateja wrote: > Hello Rekha > > You can check out "Material Project". > It's a database where researchers share their findings and results of > several different types of

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

Hello Rekha You can check out "Material Project". It's a database where researchers share their findings and results of several different types of materials and of different applications. Every compound is available in primitive, conventional, computed and symmetric unit cell, etc. Hope you find

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

Dear Expert Users, It is possible that this question has been answered many times before but I could not find it on the forum. I have few complex structures and it is not possible to handle on my system in the conventional form. Can you please advise any tool that can help me to convert a

Re: [QE-users] Non-converging vc-relaxation calculation

Dear Stephen, Not that this will necessarily affect your convergence issues, but note that it appears you may have mistakenly written ecutwfc twice, and that your ecutrho will be defaulting to only 200Ry as opposed to what appears to be the intended 500. Just letting you know in case you've

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Of course, I can understand it now. In future, I will follow your suggestion. Kind Regards, Vivek C __ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and Informatics Room 2053 Alice Perry Engineering Building National

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Yes, you are correct. I have to switch-off that tag for the scf calculation. You're welcome, and I hope you see why it is much easier when we can see the complete input and output. cheers -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Hi Lorenzo, Yes, you are correct. I have to switch-off that tag for the scf calculation. Thanks a million. Kind Regards, Vivek C __ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and Informatics Room 2053 Alice Perry

Re: [QE-users] error in routine pw_readschemafile (1): xml data file not found

Dear Mona, Yes, I have been using the same QE version (6.4.1) for all my calculations. Thing is I am not getting .xml file in my out directory. Since I have carried out many calculations so far, but it's happening for this calculation alone. Kind Regards, Vivek C

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

calculation = 'scf' restart_mode = 'from_scratch' prefix = '221TiO2' tstress = .true. tprnfor = .true. pseudo_dir = './' outdir = './out221TiO2' wf_collect=.true. forc_conv_thr = 1d-4 *disk_io = 'none'** */ If you ask the code to write nothing to disk, it will write nothing to disk, but you

Re: [QE-users] error in routine pw_readschemafile (1): xml data file not found

Dear Vivek; Are you sure you are using the same QE version for your nscf calculations? Sometimes .xml files are not compatible among different versions. Best regards; Mona Asadi Namin Graduate student Center for simulational physics University of Georgia --

Re: [QE-users] Non-converging vc-relaxation calculation

Dear Stephen; You might want to try a smaller mixing_beta. The default is 0.7. Best regards; Mona Asadi Namin Graduate student Center for simulational physics University of Georgia -- Email:mon...@uga.edu

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Yeah, sure. I will do that. Kind Regards, Vivek C __ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and Informatics Room 2053 Alice Perry Engineering Building National University of Ireland Galway Ireland E-mail:

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Tags seems OK. Try running scf calculation again. On Thu, Jul 16, 2020 at 4:57 PM Vivek Christhunathan wrote: > Hi Pooja, > > Thank you so much for your suggestion. > > I hope I have given all the necessary tags in the input file (you can > verify). How can I rectify this issue? Can you give

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Hi Pooja, Thank you so much for your suggestion. I hope I have given all the necessary tags in the input file (you can verify). How can I rectify this issue? Can you give any solution for this problem? Kind Regards, Vivek C __ Vivek Christhunathan PhD

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

The error is due to that missing file On Thu, Jul 16, 2020 at 4:23 PM Pooja Vyas wrote: > If I'm not wrong, there must be such a file created after scf calculation. > > On Thu, Jul 16, 2020 at 4:23 PM Vivek Christhunathan > wrote: > >> Hi Pooja, >> >> No, I didn't receive any .xml file after

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

If I'm not wrong, there must be such a file created after scf calculation. On Thu, Jul 16, 2020 at 4:23 PM Vivek Christhunathan wrote: > Hi Pooja, > > No, I didn't receive any .xml file after scf calculation. > > Kind Regards, > > Vivek C > > > __ > > Vivek

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Hi Pooja, No, I didn't receive any .xml file after scf calculation. Kind Regards, Vivek C __ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and Informatics Room 2053 Alice Perry Engineering Building National University

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

It happed because the attached files exceeded the file limit. Please find the attached zip file now. I hope I have given enough information now. Kind Regards, Vivek C __ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Is there any file generated with extension .xml in your directory after scf calculation? On Thu, Jul 16, 2020 at 3:59 PM Vivek Christhunathan wrote: > Hi Paolo, > > Did you receive my input and output files? > > Kind Regards, > > Vivek C > > > __ > > Vivek

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Did you receive my input and output files? Some, but still not enough to say anything. kind regards -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Hi Paolo, Did you receive my input and output files? Kind Regards, Vivek C __ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and Informatics Room 2053 Alice Perry Engineering Building National University of Ireland

Re: [QE-users] `make all` failed to generate pw_export.x.

On Wed, Jul 15, 2020 at 6:13 PM Paolo Giannozzi wrote: > > On Wed, Jul 15, 2020 at 11:39 AM Hongyi Zhao wrote: >> >> >> Why still the relative info still not thoroughly clean out from there? > > > feel free to make all the cleaning you deem appropriate and submit a merge > request It seems

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

On Thu, Jul 16, 2020 at 10:38 AM Vivek Christhunathan wrote: Herewith, I have attached > have you? -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

[QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

Hi Lorenzo, Sorry for the insufficient information. Herewith, I have attached all the input and output of the calculation for your kind perusal. Kind Regards, Vivek C __ Vivek Christhunathan PhD researcher Mechanical Engineering College of Engineering and

Re: [QE-users] Non-converging vc-relaxation calculation

However, I'm not sure on how to do either. Do i just increase the nbnd number and increase the degauss value? Hello, the value of smearing you are using is quite large, I would try to reduce it first. Also, as you have not done it already, reduce mixing_beta (maybe 0.3 or 0.1) and try a

[QE-users] Non-converging vc-relaxation calculation

Hi everyone, I've encountered the issue of my vc-relax calculation not converging. Here is my input, calculation = 'vc-relax' prefix = 'CoSnS' outdir = './outdir' pseudo_dir =

Re: [QE-users] error in routine pw_readschemafile (1): xml data file not found

Hello Vivek, there could be a number of possible causes, but it is impossible to tell because you provide no detail whatsoever. Please always provide full input and output of all the steps that led to the error, and the specific commands used to run the code. kind regards On 7/16/20 7:46

Re: [QE-users] error in routine pw_readschemafile (1): xml data file not found

Make sure your pseudo files are read properly, named correctly. Then repeat the calculation again. On Thu, Jul 16, 2020 at 11:37 AM Vivek Christhunathan wrote: > Hi Pooja, > > Thanks for the response. > > Yeah, to avoid this kind of issue I always put my pseudo files in the same > directory

Re: [QE-users] error in routine pw_readschemafile (1): xml data file not found

Hi Pooja, Thanks for the response. Yeah, to avoid this kind of issue I always put my pseudo files in the same directory ('./'). So what will be the solution to this problem? should I do this calculation again from the beginning? Kind Regards, Vivek C __ Vivek