[QE-users] Mismatching in Absorption coefficient value

Dear Experts I am calculating optical properties of organic perovskite material by using quantum espresso 6.1. The calculated optical constants are not exactly matched with available literatures. Because in my case, the band gap energy is 3.2 eV but my absorption co-efficient graph shows peaks

Re: [QE-users] DFPT of thin metal layer: convergence has not been achieved

Dear all, after reading your comments I have tried the following: - three different Pseudos ("just to make sure..") that all work in the bulk - increasing the layer numbers 6,7,8,9 ML - test if the vacuum distance has any difference (but apparently it does not in the range of 10-20A). but for

Re: [QE-users] Error in reading wfc files in ph.x and projwfc.x

On Thu, Nov 8, 2018 at 4:27 PM Changpeng Lin wrote: DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK -D__FFTW > I am surprised it works: -D__DFTI and -D__FFTW are mutually exclusive Paolo > > LDFLAGS= -shared-intel > > FFT_LIBS = >

Re: [QE-users] Fwd: [Pw_forum] how to collect dvscf files?

This was meant as a reply to this thread: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33771.html Sorry about that. __

[QE-users] Fwd: [Pw_forum] how to collect dvscf files?

Hello I had the same problem i.e. combining the dvscf files of calculations that were split into calculations of irreducible representations. Since there was no conclusion, I just wanted to say that the solution as suggested by Lorenzo Paulatto works. I have attached a small script below

Re: [QE-users] Error in reading wfc files in ph.x and projwfc.x

Hi Prof. Giannozzi,Thanks for your help. I have fixed this problem by changing the some lines in make.inc file as followingDFLAGS         =  -D__DFTI -D__MPI -D__SCALAPACK -D__FFTWLDFLAGS        = -shared-intelFFT_LIBS       =

Re: [QE-users] 答复: 答复: DFT-D3 in QE6.3

On Thu, Nov 8, 2018 at 2:16 PM LEUNG Clarence wrote: > BTW, what is the difference between Version 4 and Version 6, both is > DFT-D3 with BJ damping. > one is "D3" and one is "D3M", the M standing for "Modified". Please see here:

[QE-users] 答复: 答复: DFT-D3 in QE6.3

Dear Paolo, Thanks you very much for your reply. BTW, what is the difference between Version 4 and Version 6, both is DFT-D3 with BJ damping. LIANG Xiongyi 发件人: users 代表 Paolo Giannozzi 发送时间: 2018年11月8日 20:57 收件人: Quantum Espresso users Forum 主题: Re:

Re: [QE-users] 答复: DFT-D3 in QE6.3

Should be like this: Version=2 is the original Grimme-D2 parametrization Version=3 is Grimme-D3 (zero damping) Version=4 is Grimme-D3 (BJ damping) Version=5 is Grimme-D3M (zero damping) Version=6 is

Re: [QE-users] 答复: DFT-D3 in QE6.3

At a quick glance, dftd3_version=6 should do the job. No warranty. Paolo On Tue, Nov 6, 2018 at 2:52 PM LEUNG Clarence wrote: > Dear Paolo, > > Can the BJ-damping be used in QE6.3? if yes, what is the command in the > input file? > > LIANG Xiongyi > -- > *发件人:*

Re: [QE-users] Error in routine cdiaghg (7040): S matrix not positive definite

Dear Fujun, try to run your inout with the dist.x tool: dist.x -in filename.in this will creatte a file called dist.out with the distances between the atoms. You'll notice that some of your atoms are very close, in particular atoms 15 and 16 and 17-18, are only 0.22A apart. This probably

Re: [QE-users] Error in reading wfc files in ph.x and projwfc.x

If you have access to Intel support, try the latest update, v.16.0.4. If you do not have access, or if it doesn't solve the problem, you have to figure out what is wrong in your data and where the error happens: typically there is a single routine that fails. Try to compile the problematic