Re: [Pw_forum] Finite electric field (smearing , DFT+U, and total energy)

Thank you very much for addressing my questions, Prof. Giannozzi ! I will keep the mailing list updated if I succeed in reasonably getting smearing work with finite electric fields. Mostafa Youssef MIT ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] Silicon HSE Problem

In my knowledge HSE06 is with 0.2 screening parameter and if you convert 0.106 to A^-1 then its 0.106/0.529=0.2. There is HSE03 also, I don't remember the screening parameter there. On Fri, May 22, 2015 at 5:04 PM, Khara, Galvin wrote: > Hey, > > > Are you sure

Re: [Pw_forum] single atom calculations In

Thanks very much, I just presumed they were the energies for the ground state. Is there any guide on what the correct ground state energies for the pseudopotentials should be? Apart from converging the total energy in plane-wave and charge-density cutoffs in the correct magnetic state (and

Re: [Pw_forum] single atom calculations In

The energy written in the pseudopotential file is the total energy of the pseudo atom in the configuration used to generate the pseudopotential not the ground state energy of the pseudo atom and pseudopotentials are generated using nonmagnetic configurations. HTH, Andrea On Thu, 2015-05-21 at

Re: [Pw_forum] Finite electric field (smearing , DFT+U, and total energy)

On Fri, May 22, 2015 at 9:51 AM, Mostafa Youssef wrote: Is there a fundamental reason for why smearing should not be used with > Berry phase calculations, or is it possible to modify PWscf to accept > smearing? > the latter you said. Unfortunately there are many pieces of

Re: [Pw_forum] Silicon HSE Problem

Hey, Are you sure about this conversion factor? Because the default value that espresso will take for the screening parameter is 0.106, and Heyd recommends using a value less than 0.15 to get a correct band gap (and most literature taking a value between 0.1 and 0.15). So this conversion

Re: [Pw_forum] [qe-gpu]

Dear Anubhav Kumar, this is a problem of your system, please check GCC/GFORTRAN are installed and Ubuntu 14.04 does not use weird default names for C compiler. Moreover try to compile the CUDA SDK example to see if CUDA is installed properly in the system. FYI, QE-GPU 14.xx is not tested (yet)

Re: [Pw_forum] Calculation on carriers density

Dear PL Gong, you have to integrate the density of states from the bottom of your bands to a chosen chemical potential with respect to Fermi-energy at zero zero temperature and charge. Of course one has to include the weighting of holes and electrons (via the Fermi-Dirac-distribution function

[Pw_forum] [qe-gpu]

Dear Sir I was configuring qe-gpu 14.10.0 with espresso-5.1.2 and cuda 7.0 on ubuntu 14.04 .Serial Configuration was successful, but on giving the command 'make -f Makefile.gpu pw-gpu' i am getting the following error ccbin gcc -O3 --compiler-options '-c -fPIC -fopenmp'

[Pw_forum] Finite electric field (smearing , DFT+U, and total energy)

Dear PWscf users and developers, I have 2 questions and a comment on finite electric field calculations in PWscf and your help and thoughts are very appreciated. Questions: (1) PWscf refuses smearing in Berry phase calculations (lelfield=.true.). However, smearing could help in

Re: [Pw_forum] Silicon HSE Problem

Hi Galvin, Checkout the units of screening parameter. I think HSE06 screening parameter is 0.2 Angstroms^-1. And I think PWSCF accepts screening parameter in Bohr^-1. So 0.0916 would correspond to ~0.173A^-1. On Fri, May 22, 2015 at 11:41 AM, Khara, Galvin wrote: >

Re: [Pw_forum] Silicon HSE Problem

Hey, Thanks for your reply. Using an ecut of 60 Ry, a 8x8x8 kpoint grid (and also an 8x8x8 nqx grid), and a screening parameter of 0.0916, I got a value of 1.19 eV using the method you outlined. Is that a bit too good to be true? Heyd's original thesis quotes a value of 1.31 eV for silicon,