Re: [Pw_forum] total energy for charged defects in semiconductors

Dear Mostafa Youssef, Thanks a lot! Best Regards, Manhong -原始邮件- 发件人: "Mostafa Youssef" 发送时间: 2015-10-23 04:18:56 (星期五) 收件人: "pw_forum@pwscf.org" 抄送: 主题: Re: [Pw_forum] total energy for charged defects in semiconductors

Re: [Pw_forum] total energy for charged defects in semiconductors

Dear Manhong, As far I know the incosistency of treating charged defects within PAW formalism discussed in PHYSICAL REVIEW B 89, 045116 (2014) has not been resolved in any pseudopotential code. I wish I can devote more time to study this paper more carefully. Regarding the second paper,

Re: [Pw_forum] Geometry (Structural) Optimization

On Thu, Oct 22, 2015 at 8:19 PM, Bahadır salmankurt wrote: > in relax calculations, you must add ** > no, it is needed only for variable-cell ("vc-relax" and "vc-md") calculations Paolo -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100

Re: [Pw_forum] Geometry (Structural) Optimization

Hi --- calculation='relax', restart_mode='from_scratch', prefix='si', pseudo_dir = '../pseudo', outdir='out', * tstress = .true.tprnfor = .true.* / ibrav= 2, celldm(1) =10.14, nat= 2, ntyp= 1, ecutwfc =16, /

Re: [Pw_forum] Na3Bi calculation failure

The bug was just fixed. If you have time, please try the latest svn version and report if it doesn't work as expected Paolo On Wed, Oct 21, 2015 at 3:09 PM, Kane O'Donnell wrote: > > Works with 5.2.0 (Cray PrgEnv-gnu, fortran 4.9, Cray libsci) with -ndiag > > 1, -ntg >

[Pw_forum] IR_RAMAN Spectra

Dear all, I would like to get the IR and Raman spectra of silicon using Quantum Espresso. So far I have realized that the prerequisites for such a purpose is to do scf calculation, phonon calculation, and diagonalization. However, I am not sure if I have followed the procedure properly. I

Re: [Pw_forum] Cohesive energy Potassium

Dear Giovanni, Thanks for detailed explanation. I am following your instruction. I am not sure how to calculated isolated atom energy. Thanks again, Sahida ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Geometry (Structural) Optimization

Hi Sridhar, Thank you for your reply. I followed your instructions on only changing the task to both 'relax' and 'vc-relax' in my input file. However, I got the following error for both of them: task # 0 from read_namelists : error # 1 reading namelist ions

Re: [Pw_forum] Nickel Silicide

400-600 eV is fine (maybe) for ultrasoft/PAW. For norm-conserving PP you need much more than that Paolo On Thu, Oct 22, 2015 at 5:02 PM, DHIRENDRA VAIDYA < dhirendra22121...@gmail.com> wrote: > The ecutwfc required for NiSi2 is >80Ry which more that 1000eV. Isn't it > bit higher? From the

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 < >

Re: [Pw_forum] total energy for charged defects in semiconductors

Dear all, I want to calculate total energy and do some structure optimization for charged defects in semiconductors. Is QE able to do such computations? A paper by Dr. Fabien Bruneval et al points out that in QE's paw code, the averaged smooth electrostatic potential V_H [~(n_Zc)] =sum_a

[Pw_forum] Phonon calculation with soc

Dear all, I want to calculate phonon with SOC. I just only add Two parameter in the scf calculation for this: noncolin and lspinorb. My calculation are good for pw.x and ph.x, but when I start to calculate q2r.x and matdyn.x the program gives me this error: reading grid info from file

Re: [Pw_forum] Charge accumulation and depletion

Dear mahmoudASU First of all sign always your posts to this Forum with name and affiliation, please. There are many ways to calculate charge displacements (Deltarho plots, atomic charge calculations, ...), but their best usage depends on the kind of charge displacement occurring in your

Re: [Pw_forum] Fw: visualizing structures in xcrysden

On Wed, 2015-10-21 at 08:34 +, Jaret Qi wrote: > > > On Wednesday, October 21, 2015 2:27 AM, Jaret Qi > wrote: > > > Hello Quantum Espresso users, > I've got a question about visualizing a structure using xcrysden. > From xcrysden I choose Display >>unit of