Re: [Pw_forum] installation error: linking to Fortran libraries from C fails

Thank you for writing. Yes the OS is very old that is why I am trying an old version of QE. Also because it is the version I started my project with in another computer, then I had to continue in this one. Kind regards, Amel On 20 Jan 2017 07:42, "Phanikumar Pentyala"

Re: [Pw_forum] Error in K resolved DOS, with SOC.

Is the problem present in v.6.0? Paolo On Fri, Jan 20, 2017 at 4:58 AM, Mohammed Ghadiyali wrote: > Dear All, > > > I 'm trying to do the K resolved DOS calculation with the Spin orbit > coupling and it is giving me the following error: > > (I am also attaching the output

[Pw_forum] (no subject)

Dear All, During pdos calculation, the kohn-sham orbital is projected on-to the atomic orbital and the square of the overlap co-efficient give us the lowdin charge. Can I get these co-efficients with proper phase factor from pdos calculation? Or is there any way to calculate these co-efficients

[Pw_forum] Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

Dear All, I am a new user of QE and interested to calculate the optical absorption spectra in atomic level using TDDFT code. I have checked the ecut & ecutfock convergence and also relaxed the structure. I can understand so far what is going on. But when I am running turbo_lanczos.x

Re: [Pw_forum] installation error: linking to Fortran libraries from C fails

First of all, why you want to install QE-4.2? I think it's already version 6 available in online. Also, OS (ubuntu) very old version. Now many updates and software also not available in 12 version On Thu, Jan 19, 2017 at 7:37 PM, Amel Alhassan wrote: > Dear All, > >

[Pw_forum] Error in K resolved DOS, with SOC.

Dear All, I 'm trying to do the K resolved DOS calculation with the Spin orbit coupling and it is giving me the following error: (I am also attaching the output file) projwfc.x:30748 terminated with signal 11 at PC=41e746 SP=7709e6e0. Backtrace: projwfc.x[0x41e746] projwfc.x[0x40aef8]

[Pw_forum] Problem with plotbands.x and orbital weights

Dear QE community, I am attempting to calculate band structures of CrN including the orbital weights. I am using a unit cell of 64 atoms. I performed SCF and NSCF calculation, as well as the bands.x and the projwfc.x. But when I run the plotbands.x, the code detects the .proj file and ask me

[Pw_forum] installation error: linking to Fortran libraries from C fails

Dear All, I am trying to install quantum espresso 4.2.1 in my Ubuntu 12.04 64 bits devise. when trying $./configure I get the following error configure: error: in `/home/amel/espresso-4.2.1': > configure: error: linking to Fortran libraries from C fails > See `config.log' for more details. I

Re: [Pw_forum] The format of the xsf file

On Thu, 2017-01-19 at 22:00 +0800, 毛飞 wrote: > Hello, everyone >   > I output the potential through iflag = 3, output_format = 5. However, > there are six column data in the datagrid part of the xsf file, what > are the meanings of the six columns representing for. See:

[Pw_forum] The format of the xsf file

Hello, everyone I output the potential through iflag = 3, output_format = 5. However, there are six column data in the datagrid part of the xsf file, what are the meanings of the six columns representing for. Thank you in advance. Fei Mao USC, China