[Pw_forum] a literature of the linear response theory

Dear, In Quantum ESPRESSO (QE) project, the codes of PHonon are based on linear response theory. Who can give me a literature of the linear response theory for reference? Thanks very much! Best regards W.Wang Huaibei normal university ___

Re: [Pw_forum] Band Despression

May I accept any reply please thanks and kind regards iquantware On 31-Aug-2016 10:12 pm, "Santosh Chiniwar" wrote: > Dear Pw_forum, > I am trying to simulate silicon from tutorial. But I couldn't line > plot get on Bands.ps. But instead I got point spread. > >

Re: [Pw_forum] ZGEMM or MATMUL for MPI environment

On Aug 31, 2016, at 9:33 PM, Ilya Ryabinkin wrote: > So, the bottom line: ZGEMM and MATMUL should give the same, right? assuming you get all paramaters right, yes. However, as best practice, use always ZGEMM instead of MATMUL. -- Filippo SPIGA ~ Quantum ESPRESSO

[Pw_forum] Potential alignment in charged defect supercell

Dear all, I am studying the charged defects in semiconductor with the help of Q.E. codes. It is known that, when study the formation energy of the charged defects with supercell method, the finite-size effects should be carefully considered. When I calculate the total energy of the charged

[Pw_forum] How to set the parameters to generater the fake H?

Dear all, I want to saturate dangling bonds with fake H with Zval=1.4, so I generated the H pseudopotential with ld1.x, however, I don't know the input file is right or not, the input file is as bellowing: title='H', zed=1.4, rel=0, config='1s1 2p-2', iswitch=3, dft='PBE' / lpaw=.false.,