Re: [Pw_forum] HSE calculation stops progressing after convergence

Sorry! 3) play a bit with ecutfock (ecutfock=2*ecutwfc <--- is generally safe, even less sometimes) which saves a lot of memory Giuseppe Quoting Shoaib : > Dear Members, > > > > I am trying a simple HSE calculation but it stop progressing after some time > where

Re: [Pw_forum] HSE calculation stops progressing after convergence

Dear Shoaib Muhammad First of all EXX calculations are *far more stable* when you use norm conserving pseudopotentials. ultrasoft pseudopotentials such as yours do not even guarantee particular speedup: the bottleneck is on density cutoff rather than on wavefunction cutoff. Moreover, EXX

[Pw_forum] HSE calculation stops progressing after convergence

Dear Members, I am trying a simple HSE calculation but it stop progressing after some time where output file says "convergence has been achieved in 10 iterations" without showing any further error. CPU usage still remains high but nothing is further printed in the output file even if I wait

Re: [Pw_forum] HSE calculation failed with pwscf v.5.4.0

Dear Paolo, I got it. Thank you so much! Best regards, Hongsheng 2017-02-03 12:13 GMT+01:00 Lorenzo Paulatto : > You can also try with less q-points (see nqx1, nqx2, nqx3) as HSE should > not need an 8x8x8 grid. But I mostly recommend that you start with a >

Re: [Pw_forum] HSE calculation failed with pwscf v.5.4.0

You can also try with less q-points (see nqx1, nqx2, nqx3) as HSE should not need an 8x8x8 grid. But I mostly recommend that you start with a smaller system to get familiarized. hth On 3 February 2017 at 09:37, Hongsheng Liu wrote: > Dear Paolo, > Thank you very

Re: [Pw_forum] HSE calculation failed with pwscf v.5.4.0

Dear Paolo, Thank you very much. I learn a lot from your reply. So is there any way I can solve this problem? Or I can only change to another computer with bigger memory? Thanks a lot! Best regards, Hongsheng 2017-02-03 9:29 GMT+01:00 Paolo Giannozzi : > SCF convergency

Re: [Pw_forum] HSE calculation failed with pwscf v.5.4.0

SCF convergency is first reached without the exact-exchange part; then further SCF cycles are performed with the exact-exchange contribution. In the latter step, ALL Kohn-Sham orbitals for ALL k-points (not just those in the Irreducible Brillouin Zone) are stored on the real-space grid. It's a lot

Re: [Pw_forum] HSE calculation failed with pwscf v.5.4.0

Dear Paolo, Thank you very much for your reply. I check for the memory. You are right. During the calculation, only few memory is need. But at the end of the calculation (just after the convergence of scf), the demand of memory suddenly increased greatly and the job stopped then. Only 14 atoms

Re: [Pw_forum] HSE calculation failed with pwscf v.5.4.0

Very likely reason: too much memory required Paolo Il 02/feb/2017 05:35 PM, "Hongsheng Liu" ha scritto: > Dear all, > I'm trying to do a HSE scf calculation for bulk magnetite with PWSCF > v.5.4.0. However, the calculation failed just after the convergence of scf >

[Pw_forum] HSE calculation failed with pwscf v.5.4.0

Dear all, I'm trying to do a HSE scf calculation for bulk magnetite with PWSCF v.5.4.0. However, the calculation failed just after the convergence of scf with the error message as below, 'convergence has been achieved in 14 iterations APPLICATION TERMINATED WITH THE EXIT STRING: Killed

Re: [Pw_forum] HSE calculation

Dear Giuseppe, Very thanks for your advice! For the points b) and e), actually I am mainly focused on the wavefunctions in SCF calculations, is there any change in your recommended values? Best wishes! Jiqiang 在 2017-01-05 21:30:51，"Giuseppe Mattioli"

Re: [Pw_forum] HSE calculation

On Thu, Jan 5, 2017 at 2:30 PM, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > i) disk_io = 'none'. Dangerous. It could hinder a proper restart of > your calculation. > it used to, but it should no longer have any adverse effect on restart (as long as the running code is stopped

Re: [Pw_forum] HSE calculation

Sorry, in my previous post: b) ecutfock is a very useful handle that reduces the ecutrho fft grid in the case of exact exchange calculations. You should play around to find convergence, but in my experience (-->) ecutfock=ecutwfc yields satisfactory geometry optimizations, and (-->)

Re: [Pw_forum] HSE calculation

Dear Jiqiang Li EXX calculations *are* expensive. First of all read this file: your-path-to-QE/Examples/PW/EXX_example/README This said, you can use a couple of speedup tricks: a) The Adaptively Compressed Exchange (ACE) algorithm is implemented in QE 6.0. EXX is computed with ACE if you add

[Pw_forum] HSE calculation

Dear Quantum Espresso users, When I did a HSE calculation, I found it was very expensive. I am not sure whether I did it in the right way, and could anyone give me some advice on the speeding up the calculation? The following is my input file. Thank you for your consideration! Best