[QE-users] - - help

Dear QE users/experts, I have been trying to calculate band structure of cubic CsGeCl3 material, but while running bands calculations my calculations stops after computing kpt 998 -- Computing kpt #: 998 total cpu time spent up to now is66460.1 secs Computing kpt #: 999

Re: [QE-users] QE-6.5 with hdf5 library

H5fc or h5cc should be in the hdf5/bin directory. The fact that it isn’t usually means that you have compiled hdf5 without the fortran support. You should recompile it with it. Sent from Mail for Windows 10 From: rekha sharma Sent: Wednesday, November 18, 2020 7:37 PM To: Quantum ESPRESSO

Re: [QE-users] QE-6.5 with hdf5 library

Dear Sir I do not see any -D__HDF5 in my make.inc Yes, I have the directory /home/rekha/soft/hdf5/bin and in the bin dir I have gif2h5 h52gif h5cc h5clear h5copy h5debug h5diff h5dump h5format_convert h5import h5jam h5ls h5mkgrp h5perf_serial h5redeploy h5repack h5repart h5stat

Re: [QE-users] QE-6.5 with hdf5 library

There should actually be the -D__HDF5 flag defined in the make.inc Is there a directory called /home/rekha/soft/hdf5/bin ? And inside the directory an executable called h5fc or h5pfc. I yes what is the output of h5fc –show ? Sent from Mail for Windows 10 From: rekha sharma Sent: Wednesday,

Re: [QE-users] QE-6.5 with hdf5 library

Dear Sir Thank you very much. Still I do not see any changes in my make.inc file. I see below only DFLAGS = -D__DFTI -D__MPI How can I know that the QE has been compiled with hdf5 or not? Thank you On Wed, Nov 18, 2020 at 10:12 PM rekha sharma wrote: > Dear Expert Quantum Espresso

Re: [QE-users] QE-6.5 with hdf5 library

Hi try just with –with-hdf5=/home/Rekha/hdf5 It should work. The other options you were using might have been added after the release of 6.5 . Pietro Sent from Mail for Windows 10 From: rekha sharma Sent: Wednesday, November 18, 2020 5:43 PM To: Quantum ESPRESSO users Forum Subject:

[QE-users] QE-6.5 with hdf5 library

Dear Expert Quantum Espresso Users I wanted to compile QE version 6.5 with hdf5 but I do not see any hdf option make.inc after ./configure option with below options --with-hdf5-libs=-L/home/rekha/soft/hdf5/lib --with-hdf5-include=/home/rekha/soft/hdf5/include Can you please tell me how to

Re: [QE-users] error compile gipaw

Do you mean that installing QE v.6.5 will help to resolve this issue? Regards, Sangho > On 18 Nov 2020, at 18:59, Paolo Giannozzi wrote: > > That's a different story: there is no GIPAW version aligned to QE v.6.6 anyway > > On Wed, Nov 18, 2020 at 4:57 PM Sangho Chung

Re: [QE-users] error compile gipaw

That's a different story: there is no GIPAW version aligned to QE v.6.6 anyway On Wed, Nov 18, 2020 at 4:57 PM Sangho Chung wrote: > Yes Paolo. I had the same issue with make pw, pp and all, so I redefined > cpp and it worked. > > But for gipaw, it is not working unfortunately. > > Regards, >

Re: [QE-users] error compile gipaw

Yes Paolo. I had the same issue with make pw, pp and all, so I redefined cpp and it worked. But for gipaw, it is not working unfortunately. Regards, Sangho > On 18 Nov 2020, at 18:54, Paolo Giannozzi wrote: > > Looks quite the same as this one: > >

Re: [QE-users] error compile gipaw

Looks quite the same as this one: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38781.html Paolo On Tue, Nov 17, 2020 at 7:25 PM Sangho Chung wrote: > Hello QE user, > > I am new to QE, and started compiling today. > > There was an error when I was trying to compile gipaw.

Re: [QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option

Dear Dr. Tamas I tried to use ASE base on your earlier suggestion. I want to calculate the vibration frequencies for slab with SO2 adsorbate , i want to vibrate only the adsorbate, while fixing the surface using finite difference method. I used the following script, similar to the examples