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 wr

Re: [Pw_forum] Silicon HSE - Valence band level

T approximation levels seem a bit > confused... > You may want to read these enlightening articles: > > Cohen, A. J.; Mori-Sànchez, P.; Yang, W. Science 2008, 321, 792. > Mori-Sànchez, P.; Cohen, A. J.; Yang, W. Phys. Rev. Lett. 2008, 100, > 146401. > > HTH > Giuseppe > >

[Pw_forum] Silicon HSE - Valence band level

Hi, I am doing Silicon bulk calculations to determine the valence band level w.r.t average electrostatic potential. When HSE is used I am getting valence band maximum closer to the average electrostatic potential by 0.3eV which is significant. HSE06 should improve conduction band levels, why is it

Re: [Pw_forum] Nickel Silicide

The ecutwfc required for NiSi2 is >80Ry which more that 1000eV. Isn't it bit higher? From the literature 400eV-600eV is suggestive. On Sat, Oct 3, 2015 at 5:05 PM, Paolo Giannozzi wrote: > > > On Sat, Oct 3, 2015 at 11:13 AM, DHIRENDRA VAIDYA < > dhirendra22121...@gmail.

Re: [Pw_forum] Nickel Silicide

QE version, I cannot reproduce your > problem (that error message should NEVER appear). Note however that > - 40 Ry for Ni HGH is way too low, and > - There are no atomic wavefunctions in the HGH pseudopotential files, so > you cannot compute the PDOS > > Paolo > > On Wed, Sep 30,

[Pw_forum] Nickel Silicide

Hi, I am trying to plot density of state for Nickel Silicide. I am getting this error Error in routine descla_init (2): wrong value for computed nrcx What is it? My script is belo fname=NiSi2_Si OutDir=NiSi2_Si PREFIX=NiSi2_Si cat > $fname.scf.in < $fname.scf.out mkdir pdos ca

[Pw_forum] Bandstructure plot with HSE

Hi, As HSE doesn't allow nscf calculations, its not possible to plot a bandstructure along high symmetry lines. I am wondering if I can use wannier90 post processing after HSE-scf calculations? Can anyone please provide an expert comment? Thanks, Dhirendra

[Pw_forum] PAW+HSE in QE 5.2

Is PAW+HSE now available in QE 5.2? -- -- Dhirendra ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Silicon HSE Problem

ld quite different results no? > > > > Thanks, > > > Galvin > -- > *From:* DHIRENDRA VAIDYA > *Sent:* 22 May 2015 08:45 > > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] Silicon HSE Problem > > Hi Galvin, > > Checkout the units

Re: [Pw_forum] Silicon HSE Problem

rry for the novice questions), > and thanks again for your reply. > > > >Galvin, > University College London >-- > *From:* DHIRENDRA VAIDYA > *Sent:* 20 May 2015 20:40 > > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] Si

Re: [Pw_forum] Silicon HSE Problem

Hi Galvin, I am also looking at HSE bandstructure calculaitons, mainly for Group IV elements from semiconductore point of view. I get from PWSCF forum that its difficult to obtain the bandstructure using HSE, but bandgap might be easy to obtain. Try this, In scf calculations add, nbnd (=8 if using

[Pw_forum] GGA+U for Germanium, Tin and Silicon

Hi all I am trying to use GGA+U in PWSCF. A similar approach as mentioned in http://dx.doi.org/10.1063/1.3625939 Ge, Sn and Si are not listed in flib/set_hubbard_l.f90 and src/tabd.f90. Can anyone suggest the 'hubbard_l' value to be set in set_hubbard_l.f90 and 'hubbard_occ' in tabd.f90 for Ge, S

Re: [Pw_forum] Si Bandstructure in HSE: Wannier90

endorff-Platz 1, Room 1.07 > D-06120 Halle/Saale, Germany > Tel.: ++49 345 5525460 > > > Am 17.05.2015 um 12:00 schrieb pw_forum-requ...@pwscf.org: > > Date: Sun, 17 May 2015 05:29:29 +0530 > From: DHIRENDRA VAIDYA > Subject: [Pw_forum] Si B

[Pw_forum] Si Bandstructure in HSE: Wannier90

Hi, So far PWSCF provides little help in Silicon bandstructure using HSE. But from PWSCF forum it is clear to me now that in HSE nscf calculations cannot be performed. The VASP method of zero weights on KPOINTS doesn't work due to an error ' k+q is not an s*k'. I had some success in using Wannier9

[Pw_forum] runtime error : [btl_tcp_endpoint.c:655:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.5.164 failed: Connection refused (111)

ing to > enter a password? > > On Jul 2, 2013, at 2:52 PM, DHIRENDRA VAIDYA > wrote: > > Dear PW_forum community, > > I am new to Quantum Espresso and I am trying to instal QE on our institute > cluster. Compilers are installed in some non-standard directory and care

[Pw_forum] runtime error : [btl_tcp_endpoint.c:655:mca_btl_tcp_endpoint_complete_connect] connect() to 192.168.5.164 failed: Connection refused (111)

for me. -- Thanks a lot, Dhirendra Vaidya, IIT Bombay -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130703/df9df993/attachment.html