[Pw_forum] Emax and Emin for DOS and PDOS calculation

Dear All I have a doubt that during calculation of DOS and PDOS of any system do we have to specify the Emax and Emin. Like in VASAP we don't have to specify the range of Emax and Emin. If it is required how to fix it? What are points we have to consider? Second thing The band structure calculati

[Pw_forum] pdos of MoS2

Dear Experts, I have calculated the pdos of MoS2 sheet... Where, I have observed two s orbitals and two p orbital pdos files for Mo. The no. of pdos files for d orbital is only one, though. The electron configuration of Mo is [Kr] 5s1 4d5. Then, How am I getting two s and two p pdos files ??? The

Re: [Pw_forum] Crash with Environ-0.2

Hi, I found that if I comment the line !vdw_corr = Grimme-D2, ! DFT-D2 dispersion correction it works! There may be some issues between DFT-D2 and environ-0.2 Best regards, Dr. Huu Chuong Nguyën (Bob) Postdoc Researcher - Group of Prof. Núria López Institute of Chemic

Re: [Pw_forum] Emax and Emin for DOS and PDOS calculation

On 08/02/18 12:39, Madhurya Chandel wrote: > I have a doubt that during calculation of DOS and PDOS of any system do > we have to specify the Emax and Emin. > Like in VASAP we don't have to specify the range of Emax and Emin. > If it is required how to fix it? > What are points we have to consider

Re: [Pw_forum] How to set variables when get symmetry operation # N not allowed?

Dear prof. Paolo Giannozzi Thank you for quick response. Please, clarify me: I set variable "use_all_frac=.true." and option "verbosity='high'" and get output showed below. Hoverwer, I am still unable to find the right values of frac. trans (n=1?) I have to calculate phonons, so i need to set righ

Re: [Pw_forum] pdos of MoS2

Dear B. S. Bushan, the pDOS is created via projection of the eigenfunctions on the atomic orbitals given in the pseudopotential as those states are included in the calculation. You're using pseudos with semicore states. Thus, for, e.g., Mo there are the 4s 4p 4d 5s 5p states. If you look at

Re: [Pw_forum] How to set variables when get symmetry operation # N not allowed?

There are no symmetries with fractional translations. Problem solved. Paolo On Thu, Feb 8, 2018 at 5:30 PM, Arena Konta wrote: > Dear prof. Paolo Giannozzi > > Thank you for quick response. Please, clarify me: I set variable > "use_all_frac=.true." and option "verbosity='high'" and get output s

Re: [Pw_forum] Crash with Environ-0.2

Dear Dr. Huu Chuong Nguyën (Bob), Thank you very much for investigating the problem further and reporting the bug. I will look at the problem and if the incompatibility is easy to fix, I will let you know and will forward the patches as soon as possible. Thank you again. Best, Oliviero Andreu

[Pw_forum] Memory problems with a job using PWSCF from qe-gpu

Dear folks, I've managed to compile the gpu-enabled version of PWSCF from the sources provided by Filippo Spiga using Portland compilers and MKL libraries. The node has CentOS 6.6 and 16 GB of RAM. I ran some small tests and results were the same than those obtained with a non-gpu version of q