Dear Mohammad,
1.In the SCF input for the supercell you have: conv_thr = 1.0d-20 This is extremely low! Try some value in-between 1.0d-10 and 1.d-15. 2.In the HP input for the supercell you have: ethr_nscf = 1.D-14 This is also extremely low! Try the default value of 1.0d-11. If you still have a problem when using e.g. conv_thr=1.d-10 and ethr_nscf=1.d-11 then please put input and output files on Google Drive or Dropbox and send a link to us (do not forget to check the permissions of the shared folder). HTH Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Mohammad Moaddeli <mohammad.moadd...@gmail.com> Sent: Sunday, September 13, 2020 6:12:27 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Dear Lorenzo, Thank you for your prompt reply. Using qe_6.6 (in which calculating force and stress is implemented) the 221 supercell relaxed with the U obtained from the output of hp.x for the primitive cell, but the same error appeared. What do you recommend? Best, Mohammad, ShirazU On Mon, Sep 7, 2020 at 12:07 PM Lorenzo Paulatto <paul...@gmail.com<mailto:paul...@gmail.com>> wrote: > I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x > (qe_6.5) runs without any error for the primitive cell, however the > "problems computing cholesky" error occurs for running a 2×2×1 supercell The most likely cause is that you did a mistake in the atomic position or cell size. kind regards -- Lorenzo Paulatto - Paris _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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