Re: [QE-users] Query about high symmetry path.

dian Institute of Technology Bombay >> Mumbai - 400076 >> India. >> >> ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mail

[QE-users] Stability issue in vc-relax for two different pseudo-potentials

and again I got two different outcomes (which I attached below). Am I doing something wrong? or am I missing something? If not then which one I should believe out of the twos. Your help will be much appreciated. Thanks in advance, Regards, -- Manoar Hossain Research Scholar School of Physical

[QE-users] Error while running bands.x

, -- Manoar Hossain Research Scholar School of Physical Sciences National Institute of Science Education and Research (NISER) Bhubaneswar, Jatni, Khurda, Odisha, 752050, INDIA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users

[QE-users] Nano-diamondoids

. Thanks in advance, Regards, -- Manoar Hossain Research Scholar School of Physical Sciences National Institute of Science Education and Research (NISER) Bhubaneswar, Jatni, Khurda, Odisha, 752050, INDIA ___ Quantum ESPRESSO is supported by MaX (www.max

Re: [QE-users] Relaxation issue

ndian Institute of Technology Bombay >>> Mumbai - 400076 >>> India. >>> >>> >>> ___________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> ) >>> users mailing li

Re: [QE-users] Not geeting enough bands

e of Technology Bombay > Mumbai - 400076 > India. > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Manoar Hossain Research Scholar Sc

Re: [QE-users] different file for plot_num=1 in old(6.3) and new(6.4.1 )versions

eason? > > Regards > Fariba > IASBS > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/us

Re: [QE-users] plot_num = 1 in qe-6.4.1

Hi, Sorry for the late response. Here are input files attached. Thanks and Regards, On Mon, Jul 1, 2019 at 11:58 AM Paolo Giannozzi wrote: > On Thu, Jun 27, 2019 at 8:08 AM Manoar Hossain > wrote: > > I am trying to get total potential using the flag plot_num=1 but what I am &

[QE-users] plot_num = 1 in qe-6.4.1

a problem with the qe version 6.4.1 itself? Any help will be appreciated. Thanks in advance. Regards, -- Manoar Hossain Research Scholar School of Physical Sciences National Institute of Science Education and Research (NISER) Bhubaneswar, Jatni, Khurda, Odisha, 752050, INDIA

[QE-users] Need real space Kohn-Sham orbitals

readable and plot-able file. Your help will be appreciated. Thanks in advanced. Regards, -- Manoar Hossain Research Scholar School of Physical Sciences National Institute of Science Education and Research (NISER) Bhubaneswar, Jatni, Khurda, Odisha, 752050, INDIA

Re: [QE-users] possible little bug in post-processing + electric field ?

s in advance, > > Giovanni > > -- > > Giovanni Cantele, PhD > CNR-SPIN > c/o Dipartimento di Fisica > Universita' di Napoli "Federico II" > Complesso Universitario M. S. Angelo - Ed. 6 > Via Cintia, I-80126, Napoli, Italy > e-mail: giovanni.cant...@spin

Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone vector

ec 1, 2017 at 10:03 PM, Paolo Giannozzi wrote: > On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain > wrote: > > can anybody please tell me why this is happening ? >> > > the code recognizes hexagonal symmetry in your data. In order to > symmetrize the charge density, the

[Pw_forum] Error in routine sym_rho_init_shell (4): lone vector

x.out*) but for *hBN2_relax.in* in which I just reduced the lattice parameter and got no error at all. I don't have any idea, can anybody please tell me why this is happening ? And without reducing (or changing) the lattice parameter then how one can get rid of this error ? Thanks in advance.

[Pw_forum] V_xc correction

Dear QE users, I need xc contribution for each Kohn-Sham states, could anyone please tell me how I can get the same. Thanks and Regards, -- Manoar Hossain Research Scholar School of Physical Sciences NISER, Bhubaneswar ___ Pw_forum mailing list

[Pw_forum] Background correction for charged calculations

et *assume_isolated="esm"* and *esm_bc="bc1"*. Does this serve the purpose ? If not then what should I do ? Even for above case I'm getting an error which is *Error in routine esm_cft_1z_init (1):* * no scalar fft driver specified* Any suggestion will be apprec

[Pw_forum] How to check GWW convergence

gards, -- Manoar Hossain Research Scholar School of Physical Sciences NISER, Bhubaneswar ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] GWW issue

s/espresso-5.3.0/bin/pw4gww.x[0x40ff69] I'm unable to resolve it. Can anybody help me out in this regard. Thanks, -- Manoar Hossain Research Scholar School of Physical Sciences NISER, Bhubaneswar ___ Pw_forum mailing list Pw_forum@pwscf.org h