Re: [Pw_forum] compile attempt with external BLAS and intel MKL (espresso-5.2.1)

Hi Andrew, This has happened before to me also, and it seems to happen because the login nodes for the XC40 have a slightly different environment than the compute nodes. The configure script is a little smarter on the MOM nodes it seems. I usually do the compilation in an interactive job on

[Pw_forum] GIPAW Problem (Cholesky)

Hello, I'm trying to use GIPAW for the first time and encountering a problem that isn't discussed at the users' forum. I'm using GIPAW vers. v.5.0.2 (svn rev. 9392), and I get this error message soon after execution starts: Error in routine cdiaghg (2785):

Re: [Pw_forum] Dielectric constant

Dear Sohail Ahmad The error message is quite clear: epsilon.x works only with norm-conserving pseudopotentials (NCPP), while you are using Vanderbilt's ultrasoft pseudopotentials (USPP). HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting Sohail Ahmad : > Dear QE

Re: [Pw_forum] Band gap hybrid functionals

Dear Phil > But I mentioned a problem with using a very dense k - point grid and an 8 > atom Si cell, the program exits before it can output the forces, stresses, > and the individual contributions to the total energy Sorry, but this was not mentioned in the current thread in which you asked

Re: [Pw_forum] Band gap hybrid functionals

Dear Giuseppe, dear all, I think that it should be possible to -1) run an scf hybrid calculation with a number of empty bands -2) use wannier90 to extract the MLWF (meaning the shortest-ranged TB hamiltonian that gives those eigenvalues). Some dependence on the disentanglement of the

[Pw_forum] Dielectric constant

Dear QE users, I wish to calculate dielectric constants and some other related properties. I am getting following errors. My input file (scf and eps) are attached. I am using QE-5.0.1 Fermi energy

Re: [Pw_forum] Band gap hybrid functionals

Dear Phil and all, Note that for a functional with exact exchange, the difference between ionization potential and electron affinity (I-A) is not the same as the Kohn-Sham single particle states gap. The consensus, as far as I know, is that I-A is more physical and relevant to comparison

Re: [Pw_forum] Band gap hybrid functionals

But I mentioned a problem with using a very dense k - point grid and an 8 atom Si cell, the program exits before it can output the forces, stresses, and the individual contributions to the total energy (hence why regardless of what screening parameter I used I got the same band gap, as the fock).

Re: [Pw_forum] compile attempt with external BLAS and intel MKL (espresso-5.2.1)

Kane,   Thank you, your suggestions worked, although I think I had to go a step further and get into make.sys and comment out the line where it found the intel BLAS libraries and point it to the internal BLAS. Something about the intel MKL trips up compilation for us, my other researcher isn't

Re: [Pw_forum] Band gap hybrid functionals

Dear all > So if I use an 8 atom Si cell, and use fixed > occupations with 32 bands, the difference between the highest occupied and > lowest unoccupied is my actual band gap? This is true for direct band gap semiconductors, where both VBM and CBM can be found at Gamma, which must be included

Re: [Pw_forum] Band gap hybrid functionals

Hey, Thanks for the reply. So if I use an 8 atom Si cell, and use fixed occupations with 32 bands, the difference between the highest occupied and lowest unoccupied is my actual band gap? (i.e the one I can compare to PBE and experiment) Phil On 11 November 2015 at 10:13, Ref Fymz

Re: [Pw_forum] Band gap hybrid functionals

vasp like method was giving some n+q error. DOn't know if that has been fixed in 5.2.1. But to calculate bandgap you can add enough conduction bands and use occupations='fixed' that gives you highest occupied and lowest unoccupied level in the out file. On Wed, Nov 11, 2015 at 4:43 PM, plgong

Re: [Pw_forum] Band gap hybrid functionals

you can obtained band structure using hse method, but first you must modify your K_points in your inputfile like the method using vasp! 在2015-11-11 18:13:41，plgongplg...@theory.issp.ac.cn写道： Hey, I've tried searching the forum, and I haven't come across a way to calculate the band gap in a

[Pw_forum] Band gap hybrid functionals

Hey, I've tried searching the forum, and I haven't come across a way to calculate the band gap in a material using the hybrid functionals. I know you can't do nscf calculations, but is there any simple way to calculate the band gap for a material using scf simulations? Thanks, Phil

[Pw_forum] need help about incorporation energy calculation

Dear pwscf experts, I am doing some calculations about incorporation of arsenate ions into lattice of gypsum. But I am not clear how to calculate the overall reaction energy. For example, I calculated the total energy of gypsum supercell (2*1*2) and arsenate incorporated gypsum supercell. But

[Pw_forum] pp.x input

Dear QE users,When I try to visualize spin polarization and choose iflag = 0 ( 1D plot of the spherical average), and output_format = 0 (format suitable for gnuplot), then I've got an output with three columns. but I do not know what does each column represent?Also when I use iflag=1 and

[Pw_forum] magnetization in versions 5.2.0&5.0.2

Hi all,when I run a vc-relax with spin true using version 5.2.0, it shows the magnetization of each atom as well as the total and absolute magnetization during relaxation run. But using 5.0.2 version, it shows only total and absolute magnetization. My concern is how to get the magnetization of