Re: [Pw_forum] CPMD

2017-01-05 Thread Axel Kohlmeyer
On Thu, Jan 5, 2017 at 11:39 PM, ashkan shekaari wrote: > Dear experts, > > > Once a CPMD simulation at zero pressure, constant volume, and at a finite > temperature (say, T=70 K) is performed (temperature is kept constant by > rescaling the nuclear degrees of freedom), what

[Pw_forum] CPMD

2017-01-05 Thread ashkan shekaari
Dear experts, Once a CPMD simulation at zero pressure, constant volume, and at a finite temperature (say, T=70 K) is performed (temperature is kept constant by rescaling the nuclear degrees of freedom), what kind of MD (NVE, or, NPT) is going to be used? Regards, Ashkan *Ashkan Shekaari*

Re: [Pw_forum] optimization problems of vanadium oxide

2017-01-05 Thread Manu Hegde
I am not expert in this but i can suggest few things try conv_thr=10^-8 and use ion/cell_dynamics=bfgs. Also which direction you want to move the atoms?. I mean cell_dofree?. all the xyz direction? Hope it helps you. Manu On Thu, Jan 5, 2017 at 12:35 PM, ＷＡＮＧ ＹＵＡＮＱＩＮＧ

[Pw_forum] optimization problems of vanadium oxide

2017-01-05 Thread ＷＡＮＧ ＹＵＡＮＱＩＮＧ
Dear QE users, I am trying to optimize the crystal structure of K2V8O21. The input file is given below. I tried many different sets (vc-realx and relax. constrained or not), or optimization algorithm (BFGS or damp). However, I cannot get converged result. Can someone give me some suggestions?

Re: [Pw_forum] STM images after CP calculation in QE v.6.0

2017-01-05 Thread Paolo Giannozzi
I cannot reproduce your problem. Paolo Il 04/gen/2017 10:53 PM, "Eduardo Cisternas" ha scritto: > Dear QE community: > > After suceesfull Car-Parrinello calculations in QE v.6.0 for thiols/Au111 > surface I wanted to obtain STM images for this system. > > My

Re: [Pw_forum] aligning eigenvalues for isolated molecules/atoms

2017-01-05 Thread Giuseppe Mattioli
Dear Davide Yes, the procedure is correct, and you can easily compare the results with those obtained in a GTO framework. If you neglect/minimize basis sets issues, pseudopotentials issues, numerical noise, etc., you generally obtain close eigenvalues in PW/GTO frameworks, using the same

[Pw_forum] aligning eigenvalues for isolated molecules/atoms

2017-01-05 Thread Tiana Davide
Dear all I would like to check I am doing the correct things. I need to compare the eigenvalues of some atoms and molecules. I am following this procedure: 1) pw in a cube cell bigger enough to exclude any interaction with its neighbours. 2) adding the "assume_isolated='makov-payne'"

Re: [Pw_forum] HSE calculation

2017-01-05 Thread jqli14
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] STM images after CP calculation in QE v.6.0

2017-01-05 Thread Eduardo Cisternas
Dear QE users: When I run pp.x I get the error %%% error opening d2tiofeno_f_74.wc1 %%% and not ..._72.wc1 as I stated in my question. Sorry for this mistake. Cheers, Eduardo Cisternas 2017-01-04 18:52 GMT-03:00 Eduardo

Re: [Pw_forum] Memory usage estimate of the calculation

2017-01-05 Thread Paolo Giannozzi
Yes, those are "Megabytes", not "Megabits" Paolo On Thu, Jan 5, 2017 at 12:25 AM, Jun Jiang wrote: > Dear All, > > I was running the qe6.0 (pw.x) > I find the memory usage estimate in the output files like below > " > > Estimated max dynamical RAM per process > 3207.98Mb

Re: [Pw_forum] HSE calculation

2017-01-05 Thread Paolo Giannozzi
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

2017-01-05 Thread Giuseppe Mattioli
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

2017-01-05 Thread Giuseppe Mattioli
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

2017-01-05 Thread jql...@fudan.edu.cn
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