[Pw_forum] Regarding error while running el-ph coupling with PAW potentials

Dear PW Forum, I am running a el-ph coupling calculation with PAW potentials. After few q-points calculations, I am getting the following error. Please help me out how to get rid of this error.

[Pw_forum] Hybrid DFT calculations in QE v 6.2 and PAW datasets

Hello, I have recently been attempting to perform calculations within Quantum ESPRESSO v 6.2 using hybrid PBE0 DFT on a couple of test systems. However, I am encountering the following problem. For the following test case, a diamond crystal structure (input can be found below), I have had the

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

"uniqueb" (no underscore) On Thu, Jan 25, 2018 at 8:17 PM, José C. Conesa wrote: > Hi, > > This did not work. By including: > > > > > ibrav=-13 > space_group=12 > unique_b=.true. > A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644 > . > > this error

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

Hi, Indeed, that's what works. It is a nuisance that ibrav=-13 option is not included in the html manual - but is mentioned in uniqueb! Thanks, JC Conesa El 25/01/2018 a las 20:26, Vahid Askarpour escribió: Hi, Shouldn’t this be uniqueb instead of unique_b? Vahid Vahid Askarpour

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

Hi, This did not work. By including:     ibrav=-13     space_group=12     unique_b=.true.     A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644 . this error appeared:  %% Error in routine  read_namelists

[Pw_forum] Viedo for calculating hubbard term

Dears, would you please share Thursday 23: LSDA, collinear and noncollinear magnetism; spin-orbit coupling; DFT+U (Video) . I need this video to calculate hubbard term. Sincerely yours, AmirHossein -- This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed

Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

Is PW/example/example12 working? On Thu, Jan 25, 2018 at 12:01 PM, Christoph Wolf wrote: > Dear all, > > I am trying to perform a calculation with SOC/Noncolin and hubbard_u, > however the calculation fails after the first iteration of the SCF cycle > with an i/o

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

On Thu, Jan 25, 2018 at 5:34 PM, José Carlos Conesa wrote: > > Input ibrav not compatible with space group number You may need to specify "unique_b=.true." -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208,

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

Hi, Based on this answer I tried to run pw.x (from qe-6.2.1) with these lines in input: ...     ibrav=-13     space_group=12     A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644 I find the following error in stdout:

Re: [Pw_forum] custum-definitions in Xcrysden: complete list of key words

Sorry I made a mistake; what you are looking for so that the cell isn't displayed is set myParam(FRAMERODF) 0.0 and not: set myParam(FRAMELINEWIDTH) 0 The rest should be OK, Best, Matic -- Matic Poberznik J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia

Re: [Pw_forum] custum-definitions in Xcrysden: complete list of key words

Dear Antoine, Perhaps a better way to have the same viewing parameters for each structure is by using the "Save Current State and Structure option", and it doesn't mess with the defaults (you just replace the "STRUCTURE" part of the saved file with an alternative xsf and open the script again, if

[Pw_forum] custum-definitions in Xcrysden: complete list of key words

Dear community, Xcrysden users, I'am trying to impose my drawing style through the file: ~/.xcrysden/custom-definitions but the only key words I have found in the examples are: set atmRad(14) 1.255 set atmCol(9) {1.0 0.0 0.0} Does anyone have a complete example with all the possible key words?

[Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

Dear all, I am trying to perform a calculation with SOC/Noncolin and hubbard_u, however the calculation fails after the first iteration of the SCF cycle with an i/o error and complains about the missing prefix.hub1 file, which is, indeed, empty; The calculation works without hubbard_U or without