[Pw_forum] Convergence issue

I have been trying to study defects in oxypnictides using QE. Whilst it is easy to relax the pristine oxypnictide structure, the defective structure does not converge, i.e. convergence accuracy never falls under 1e-5 I have been trying: - different smearing methods and degauss values -

Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2

Dear All, I have tried the following changes to the system (see latest input file below), all of which still converge to the non-magnetic state regardless of starting magnetization: 1. Breaking the symmetry by treating the two O atoms as different species (the unit cell contains 1 Mn and

[Pw_forum] Optimizing structure problem (symmetry )

Dear users  i am trying to Optimize chalcopyrite structure of CuGaTe2 material  when i run the calculation i found : No symmetry found and the atomic position has changes like  Cu  -0.010870370   0.510130497   0.260998772 Cu  -0.016364138   0.016687430   0.014963233 Cu   0.483630499 

Re: [Pw_forum] Applying vdW to only part of a system

Hi Ian, It is possible with dispersion corrections based on the asymptotic formula (like XDM or D2, as described by Evren). Why would you want to do that, though? In general, dispersion improves the description of metals and ionic solids and, one would guess, surfaces. There was a recent paper

Re: [Pw_forum] Can't open module file 'ldau.mod'

Quite possible. I don't know if there is anybody who uses parallel make (I don't) and knows how to fix the makefiles in case of trouble. Paolo On Mon, Sep 11, 2017 at 7:13 PM, Mahmood wrote: > It seems that the issue is related to parallel compilation with -j switch. >

Re: [Pw_forum] Looking for fft headers

I don't think 'make depend' is needed: dependencies are updated before each new release. Unfortunately it is close to impossible to write a 'configure' that works in all cases. Recent versions locate fftw3 from mkl libraries, with all needed files, as long as environment variables are properly set

Re: [Pw_forum] Issues running epsilon.x

were you ale to get the transition corresponding to your band gap?. On Sun, Sep 10, 2017 at 1:59 AM, Alexandru Georgescu wrote: > Hello, > > I am currently running into issues with the epsilon.x postprocessing code, > qe version: PWSCF v.6.1 (svn rev. 13369). Namely,

Re: [Pw_forum] Can't open module file 'ldau.mod'

It seems that the issue is related to parallel compilation with -j switch. So, maybe one make process needs something that is not available yet. If I drop -j, I don't see such error. Regards, Mahmood On Monday, September 11, 2017, 12:33:19 PM GMT+4:30, Mahmood

Re: [Pw_forum] Looking for fft headers

I have to manually modify "make.inc" and append that path to IFLAGS. Then I have to run "make depend" and then "make all". Is there any better solution for that? Regards, Mahmood On Monday, September 11, 2017, 4:34:43 PM GMT+4:30, Mahmood wrote: That

Re: [Pw_forum] Applying vdW to only part of a system

I think, the only thing you need to do is to set the name for the atoms of the benzene as, say C1, and set the C6 parameters for these C1 atoms to of C and set the rest of the atoms' C6 parameters to zero. See london_c6(i), i=1,ntyp in the Input File Description at

[Pw_forum] Applying vdW to only part of a system

Is it possible to apply vdW forces to only a part of system? I am thinking of examples where, for example, a vdW adlayer (e.g. benzene) sits on a surface, and surface doesn't need vdW corrections. If I add the vdw_corr toggle (or if I set an appropriate value to 'input_dft') I've understood that

Re: [Pw_forum] Looking for fft headers

That doesn't work unfortunately. I still get the same error Regards, Mahmood On Monday, September 11, 2017, 3:54:56 PM GMT+4:30, Paolo Giannozzi wrote: On Mon, Sep 11, 2017 at 9:18 AM, Mahmood wrote: > ./configure

[Pw_forum] Convergence with and without U parameter

Hi QE community, I am working on improving properties of doped metal oxides. Currently doing relaxation calculations for CeO2. I am facing a problem when relaxation calculation with HUBBARD parameter for 'Ce' (took from literature *U=5eV*), calculation stopped *without any ERROR or CRASH

Re: [Pw_forum] Looking for fft headers

On Mon, Sep 11, 2017 at 9:18 AM, Mahmood wrote: ./configure CPPFLAGS=-I/share/apps/computer/fftw-3.3.6-pl2/include > I think the proper place for this is IFLAGS Paolo > the make command complains that fft header files are not found. > > > fft_scalar.FFTW3.f90:27: error:

Re: [Pw_forum] Can't open module file 'ldau.mod'

Excuse me... the problem still exists as I checked the output of the make. Since I used 'make -j', I didn't notice the errors in the middle of the make output. I have to say that I use the latest version qe-6.1 Regards, Mahmood On Monday, September 11, 2017, 11:06:45 AM GMT+4:30,

[Pw_forum] Convergence with and without U parameter

Hi QE community, I am working on improving properties of doped metal oxides. Currently doing relaxation calculations for CeO2. I am facing a problem when relaxation calculation with HUBBARD parameter for 'Ce' (took from literature *U=5eV*), calculation stopped *without any ERROR or CRASH

[Pw_forum] Looking for fft headers

Hi,Although I use the following commands export FFT_LIBS="-L/share/apps/computer/fftw-3.3.6-pl2/lib -lfftw3" export BLAS_LIBS="-L/share/apps/computer/OpenBLAS-0.2.18 -lopenblas" export SCALAPACK_LIBS="-L/share/apps/computer/scalapack -lscalapack" ./configure

Re: [Pw_forum] Error forrtl: severe (24): end-of-file during read, unit 27, file /h/f/Q/pwscf.update

On Sun, Sep 10, 2017 at 4:05 PM, Madhurya Chandel wrote: > From where did you get this (*your input has Fe-O distance 0.17 A, O-O > distance 0.28 A*)? > from auxiliary code "dist.x", distributed with QE > How this is creating the problem in my calculation? > it

Re: [Pw_forum] Can't open module file 'ldau.mod'

It must be an old version: there is no such dependency in recent versions Paolo On Mon, Sep 11, 2017 at 7:48 AM, Mahmood wrote: > So the solution was to run 'make depends' and then 'make'. > > > Regards, > Mahmood > > > On Sunday, September 10, 2017, 1:19:08 PM GMT+4:30,