[QE-users] qwindow

Dear all How can i use qwindow to reduce the required number of q-points to be calculated thank you best regards jean ___ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https

Re: [Pw_forum] Run using a relaxed structure as initial one NOT converge in fir st few ionic steps.

e gironcoli To:pw_forum@pwscf.org Date:Tue, 20 Dec 2016 17:34:17 Subject:Re: [Pw_forum] Run using a relaxed structure as initial one NOT converge in fir st few ionic steps. dear Tsung-Lung Li, Your expectations are correct. If this is what you experience you probably are not doin

[Pw_forum] Run using a relaxed structure as initial one NOT converge in fir st few ionic steps.

AX: 886-5-2717909. E-mail:quan...@mail.ncyu.edu.tw URL:http://web.ncyu.edu.tw/~quantum ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] atomic positions by space_group (subroutine ccord in wyckoff.f90 )

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[Pw_forum] QE output about stress and pressure

Tsung-Lung Li Tsung-Lung Li, Ph. D. Professor Department of Applied Physics National Chia-Yi University 300 Hsueh-Fu Road, Chiayi 60004, Taiwan Phone: 886-5-2717904. FAX: 886-5-2717909. E-mail:quan...@mail.ncyu.edu.tw URL:http://web.ncyu.edu.t

[Pw_forum] Simulation ends at forces greater than forc_conv_thr

.83535471815098 0.00 0.00 0.00 28.65391722678003 0.00 -4.39283675093634 0.00 9.75628273508813 Tsung-Lung Li, Ph. D. Professor Department of Applied Physics National Chia

[Pw_forum] mode symmetry

dear all I have calculated gamma phonon frequencies of bilayer graphene. the mode symmetry in the ph.out is "C3_v", however that should be "D3d". i hope you would like to give me some help, thanks in advance !! input files are below. scf.in &control calculation='scf', prefix='graphene',

[Pw_forum] Mode symmetry at Gamma

dear all I have calculated gamma phonon frequencies of bilayer graphene. the mode symmetry in the ph.out is "C3_v", however that should be "D3d". i hope you would like to give me some help, thanks in advance !! input files are below. scf.in &control calculation='scf', prefix='graphene',

[Pw_forum] help

help ?2008-01-27?pw_forum-request at pwscf.org ??? Send Pw_forum mailing list submissions to pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit http://www.democritos.it/mailman/listinfo/pw_forum or, via email, send a message with subject or body