Re: [QE-users] SCF convergence not achieved after 100 steps

Dear Pausali, Since you are performing a relax calculation, then do either of these, (a) increase "electron_maxstep" flag (in ) to 1000 from the default value (100) (b) you can restart from the end coordinates of the 100th SCF iteration with best regards

[QE-users] Error in occupation factor calculation using epsilon.x

wmin=0.0 nw=600 shift=0.0 / Please help me to overcome this error. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre

Re: [QE-users] Error in converting fhi2upf.x with QE-6.5 (blank output file)

Dear Sir, I do not think so, unexpected end of lies in the generated PP file (attached) with QE v6.6. Please find the error message below. How to rectify this? /home/soumyadeep/Downloads/QE/qe-6.6/upflib/upfconv.x -u 26-Fe.LDA.fhi UPF v.1 to UPF v.2 format conversion input file: 26

[QE-users] Error in converting fhi2upf.x with QE-6.5 (blank output file)

Dear All, I am getting blank output file after converting a fhi PP to UPF format. The output file after the completion of program is blank. Please help. /home/soumyadeep/Downloads/QE/qe-6.5/upftools/fhi2upf.x 26-Fe.LDA.fhi Program FHI2UPF v.6.5 starts on 19Dec2020 at 13:13:24

[QE-users] Error in VCA with QE v6.6 (virtual_v2.x)

(~qe-6.5/upftools/virtual_v2.x). Both the output files are attached for your reference. Kindly suggest the solution. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National

[QE-users] Error in Raman spectroscopy calculation

an.Ba22' !File where the dynamical matrix is written / 0.0 0.0 0.0 !list of q-points with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna

Re: [QE-users] Band unfolding code recommendations

Dear Pietro, Yes, that worked. Thank you very much. Eagerly waiting for the QE-6.3 or later compatible version of bandup. with best regards Soumyadeep On 23-10-2020 18:17, Pietro Delugas wrote: No the 2 formats are different. So yes you get the same error for any version from 6.3

Re: [QE-users] Band unfolding code recommendations

Dear All, Does bandup compatible with QE-6.3 xml data file. I am getting similar error in both QE-6.3 & 6.5 (I renamed data-file-schema.xml --> data-file.xml), ERROR (read_qe_evc_file): Problems opening the XML data-file "/home/soumyadeep/Downloads/bandup-mas

[QE-users] Phonon dispersion and phonon density of states using VCA

Dear All, Is it possible to calculate phonon dispersion and phonon density of states in QE using the pseudo-potential generated by virtual crystal approximation (using virtual_v2.x code)? Kindly help. with many thanks and best regards Soumyadeep

Re: [QE-users] Orbital ordering in orbital projected band structure with spin orbit coupling

This is just a gentle reminder of previous mail. with best regards Soumyadeep On 26-09-2020 11:09, Soumyadeep wrote: Dear All, In a orbital projected band structure calculation using spin-orbit coupling (SOC) I get following projections information (*projwfc_up file), 171 Fe 3D 7

[QE-users] Orbital ordering in orbital projected band structure with spin orbit coupling

y l, m quantum number as described in http://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm89. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), R

[QE-users] f-orbital order in projwfc.x

and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email

[QE-users] Error in electronic band structure calculation VCA vs substitution

. Kindly point out my mistakes? with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91

Re: [QE-users] How to recover structural parameters from QE 'vc-ralax' calculation

Dear Iurii, Thank you very much for the information. with best regards Soumya --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013

Re: [QE-users] How to recover structural parameters from QE 'vc-ralax' calculation

off positions are very straightforward from the atomic positions. It will not look like Rietveld fitted table specially where the cell is non-primitive. Then, how to make a .cif file with these converged lattice parameters? with many thanks and best regards Soumyadeep cheers    vc-relax output o

[QE-users] How to recover structural parameters from QE 'vc-ralax' calculation

c, angles and wykoff positions just like Rietveld fitting) after geometry optimization in Quantum espresso? vc-relax output only gives CELL_PARAMETERS and all ATOMIC_POSITIONS. with many thanks and best regards Soumyadeep --- Soumya

[QE-users] How to extract nearest neighbour information from hr.dat file of Wannier-90

Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyadeepghos...@gmail.com

[QE-users] XMCD in Quantum Espresso

Dear QE experts, Is it possible to calculate XMCD of any material in Quantum espresso code (using xspectra.x executable)? If yes, kindly share a example link. with many thanks and best regards Soumyadeep --- Soumyadeep

[QE-users] Electronic Raman spectroscopy calculation for metallic systems in QE

-conserving GGA-PBE/PAW/GIPAW PP (Ultrasoft GGA-PBE is very well suited for our system) with many thanks and best wishes --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced

Re: [QE-users] Error to create pseudo-potential using virtual_v2.x

Thank you very much. with best regards Soumyadeep On 18-03-2020 18:45, Lorenzo Paulatto wrote: The problem is that the La pseudopotential includes projector for the empty f orbitals, which are kept in the core for Eu. You can either use an Europium pseudopotential with f orbitals, or remove

[QE-users] Error to create pseudo-potential using virtual_v2.x

egards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: soumyade

Re: [QE-users] How to define multiplication in QE job script

Hi Isaiah, Yes it works! Thanks you very much. with best regards Soumyadeep On 14-03-2020 11:16, Isaiah Moses wrote: Hi Soumyadeep, This edited one should work, provided your script (without the ecutrho) was okay. My regards, Isaiah On Sat, Mar 14, 2020 at 12:51 AM Soumyadeep wrote

[QE-users] How to define multiplication in QE job script

ly ecutrho = 8*$alat gives an error. Kindly help. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Ind

Re: [QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation

can be solved by manually putting all the stuffs in single input file. upf2plotcore.sh is not working in QE-6.5 cheers   please help. With many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow

[QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation

will be enough for metallic systems? (iii) Now upf2plotcore.sh is obsolete. Instead of that extract_core.x is advised to use. But How to make .wfc like output file using it? No examples are given. please help. With many thanks and best regards Soumyadeep

Re: [QE-users] Number of kpoints for wannier90 calculation

Dear Hardik, Use nosym = .true. during nscf then re-run the post processing step, pw2wannier90 and wannier90. I think this solved the problem. Check the no. of k-points in the scf/nscf output files, are they equal to 294 after using this flag? with best regards Soumyadeep

[QE-users] Reg. convergence of calculation using hp.x

iteration. I have tried by changing the parameter alpha_mix(1), but not succeeded. Kindly help, waiting eagerly for your reply. with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha

Re: [QE-users] hp.x code overestimates Hubbard U value

Dear Iurii, On 12-09-2019 17:33, Timrov Iurii wrote: Dear Soumyadeep, Unfortunately I cannot open the input file "LiFeAs-0GPa.scf". Could you please share it via Google Drive or Dropbox? Is you system magnetic, metallic? Sorry for this I will upload it again (if problem continues pl

Re: [QE-users] hp.x code overestimates Hubbard U value

Input files are attached (NCPP) for your consideration, that may help you to find out my mistakes. I am just a beginner of such calculation and don't think without my mistake such large difference can occur though U is not an universal parameter. with many thanks and best regards Soumya

[QE-users] hp.x code overestimates Hubbard U value

t possible mistakes? with many thanks and best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)942466455

[QE-users] Error in running bands.x of QE-6.4.1: Error in routine smallgk (1) Not a group

%% stopping ... Please tell me the possible solutions of the problem? with best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre

[QE-users] Wrong niter_max error ! in running hp.x of QE-6.4.1

r_max.LT.1 .OR. niter_max.GT.maxter) & CALL errore ('hp_readin', ' Wrong niter_max ', 1) What is the value of "maxter" flag and how to change it? Is "maxter" has some connection with "electron_maxstep" of PWSCF? Is there any other way to solve this problem?

Re: [QE-users] Projected Bands

Dear Anuja, Yes it is implemented in Quantum Espresso. Try with projwfc.x executable. with regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced

Re: [QE-users] Projected Bands

Dear Anuja, Yes it is implemented in Quantum Espresso. Try with projwfc.x executable. with regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced

Re: [QE-users] Pressure dependent geometry optimization in QE

s and best regards Soumyadeep On 18-06-2019 22:26, Paolo Giannozzi wrote: On Tue, Jun 18, 2019 at 7:18 AM Soumyadeep wrote: Please note, "press" flag in "vc-relax" calculation not worked for me. Relaxed and unrelaxed structure gave same band structure. Hence

[QE-users] Pressure dependent geometry optimization in QE

lculation not worked for me. Relaxed and unrelaxed structure gave same band structure. Hence there is no effect of pressure. with best regards Soumyadeep --- Soumyadeep Ghosh, Senior Research Fellow, Indus Synchrotrons Utiliz

[QE-users] Regarding GIPAW reconstruction of Ultrasoft PP's of Psilibrary

ntial contains additional information for GIPAW reconstruction", so I hope there must be some well defined way to do that. with best regards Soumyadep --- Soumyadeep Ghosh, Senior Research Fellow, Indus Synchrotrons Utilization Divi