Re: [Pw_forum] ecutrho <= ecutwfc?!?

Dear Paolo, Thanks for the suggestion! I have just run the job on 1 processor, and it apparently have passed the initial stage of cutoff self-consistency checking. (see attached). Since the smallest computation unit (node) has 16 processors on Stampede, I ran the job on a different cluster with

Re: [Pw_forum] vc-relax doesn't seem to converged.

Thank you Ari for your reply. Yes you were right about the number of atoms. It should be 72. I figured that out too right after I sent out the email. However, I wanted to ask about what you said at the end of your reply. So do you think 3 2 2 or even 4 2 2 would be good enough to do the

Re: [Pw_forum] Problem in installing cp package

Which problem? On Mon, May 23, 2016 at 4:05 PM, Supriyo Roy wrote: > Dear Sir, > I am trying to install QE-5.4.0. > I am trying to install the cp package. > But finally I am getting error message like > > gfortran -O3 -g -fopenmp -x f95-cpp-input -fopenmp -D__OPENMP

[Pw_forum] Problem in installing cp package

Dear Sir, I am trying to install QE-5.4.0. I am trying to install the cp package. But finally I am getting error message like gfortran -O3 -g -fopenmp -x f95-cpp-input -fopenmp -D__OPENMP -D__GFORTRAN -D__STD_F95 -D__FFTW -I../../iotk/src -I../../FFTXlib -I../../LAXlib -I../../Modules -I. -c

Re: [Pw_forum] Error in routine read_namelists (5010):

Anybody with system privileges can create a user-writable "/scratch" directory if so desired. The code will anyway complain that "/scratch" if not writable if it is not. Paolo On Mon, May 23, 2016 at 3:54 PM, Yue-Wen Fang wrote: > Dr. Stefano, yes, I agree with you on

Re: [Pw_forum] Error in routine read_namelists (5010):

Dr. Stefano, yes, I agree with you on the point of tmp_dir. There is no tag for this. However, I don't think the outdir "must" be right, generally in the linux system, we don't have /scratch/ and most of the users cannot write data in root directory "/". I think what he really need is "./scratch"

Re: [Pw_forum] H-L Pseudopotential generation:Reg

Dear A Suresh, You could easily take an existing input file for the atomic code ('ld1.x') for the elements that you want - for example from the PSLibrary - and just change the exchange-correlation functional to the one you want; seen in /Modules/funct.f90: ! "hl"

Re: [Pw_forum] (no subject)

Intel compiler v.13 should work for the latest version of QE as well. It's not that the latest version of QE needs the latest version of the compiler. Your problem might also be related to MPI. Try first of all to run on one processor, with EXACTLY the same job that crashes on 128 processors. Does

Re: [Pw_forum] vc-relax doesn't seem to converged.

Dear Amir, Did you check your geometry, for example visually (XCrysDen, VESTA, ...)? To me it looks as if there are some Si atoms missing in the structure, and thus there are dangling bonds on oxygens. Was this your purpose? In principle you can later change your k point sampling in

[Pw_forum] (no subject)

Dear Lorenzo, Paolo and others, Thank you all for your very helpful suggestions! I have tried adding .d0 after the values for ecutwfc and ecutrho, but the same error persists. The compilers for QE 5.4.0 on Stampede are ifort and icc 15.0.2. I compiled QE 5.1.2 using the same compilers, but the

Re: [Pw_forum] ecutrho <= ecutwfc?!?

I agree with Lorenzo. The check on cutoff consistency is done at the very beginning. Cutoffs may be read from pseudopotential files if not present, but this is not your case. I run your example and it passed the read phase with no problems. Paolo On Mon, May 23, 2016 at 10:03 AM, Lorenzo

Re: [Pw_forum] ecutrho <= ecutwfc?!?

On Sunday, 22 May 2016 18:00:49 CEST Jingyang Wang wrote: > Dear QE users, > > Recently I have run a "relax" job on Stampede using QE v 5.4.0, and got > this very brief error message: > > Error in routine set_cutoff (1): > ecutrho <= ecutwfc?!? > > By checking the source code, I

Re: [Pw_forum] ecutrho <= ecutwfc?!?

I do not think this is the problem: all non-conflicting combinations of ibrav, celldm, A B C COSAB COSBC COSAC, CELL_PARAMETERS should work. In case of ambiguous or conflicting settings, the code complains. Paolo On Mon, May 23, 2016 at 8:38 AM, Carlo Nervi wrote: > I

[Pw_forum] H-L Pseudopotential generation:Reg

Respectected Sir/Friends, I would like to do band structure calculation for tio2 with Hedin-Lundquist exchange-correlational pseudopotential. Can one get from other sources or produce via ATOM package? Thank You With Regards, A.Suresh,

Re: [Pw_forum] ecutrho <= ecutwfc?!?

I think that with ibrav=0 you should not use celldm(), but set appropriately the CELL_PARAMETERS. Please check this option... HTH, Carlo 2016-05-23 0:00 GMT+02:00 Jingyang Wang : > Dear QE users, > > Recently I have run a "relax" job on Stampede using QE v 5.4.0, and got >