Re: [QE-users] SCF convergence not achieved after 100 steps

Dear Pausali, It seems that you are study the layer structured TMD crystal, not the monolayer. How about changing cell_dofree from '2Dxy' to 'all' or 'ibrave'? Cheers, Yun Dr Yun Wang | Senior Lecturer PhD Deputy Head of Discipline, Chemical Science Centre for Catalysis and Clean Energy

Re: [QE-users] Help: How to optimise lattice c parameter in scf calculation

Dear Edmund, The (1x1x1) k-point mesh is not good enough to get the reliable data for your system. You may also need to consider the van der Waals correction due to the existence of the large atoms. Best regards, Yun Dr Yun Wang | Senior Lecturer PhD Centre for Clean Environment

Re: [QE-users] difference between parallel system and single laptop

Dear Reza, It seems that you chose the different energy ranges. In the first one, the energy is from 5 to 20 eV. And in the second one, the energy is from 0.5 to 2.0 eV. Best, Yun Dr Yun Wang | Senior Lecturer PhD Centre for Clean Environment and Energy | School of Environment & Sci

[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

nd solve the issue in fluctuation energy > is appreciated. > > > > > Regards > > David Foster > > Ph.D. Student of Chemistry > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_f

[Pw_forum] Transformation from xtl to ATOMIC_POSITIONS (alat/crystal)

alat/crystal). > Regards. > Mulwa Winfred. > D Phil Student, Computational Material Science Group, > University of Eldoret, > Eldoret, Kenya. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailma

[Pw_forum] DOS calculation

ist > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD 4222, Australia Tel:(61-7) 5552 8456 Fax:(61-7) 5552 8067

[Pw_forum] Au (111) Surface Energy

um mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD 4222, Australia Tel:(61-7) 5552 8456 Fax:(61-7) 5552 8

[Pw_forum] help

> SAMAD ZARE, phD Student UTM university > Nanotechnology Research Alliance > APSI, UTM 81310, Skudai,Johor Bahru, Malaysia > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >

[Pw_forum] Inquires

e last step before it stopped and which are the files should be > there? > > > Regards, > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang R

[Pw_forum] Is the results of structural relaxiation by pwscf accurate?

reliable? And can you provide some suggestions? > > > ?? <http://shouji.163.com> > > > > > _______ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow

[Pw_forum] problems of the K points of the unit cell and supercell

d I change the k points in the supercell? > > > Thank you for the attention. > > Chengyang Li > > Western Michigan University, > > > _______ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/li

[Pw_forum] Test

mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD 4222, Australia Tel:(61-7) 5552 8456

[Pw_forum] PAW or USPP

gt; Thanks and regards, > Suza > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD

[Pw_forum] Electronic band structures for primitive and conventional unit cells

s what we are doing wrong in the second calculation? > > Thank you for your response. > > Best regards, > Pascal > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >

[Pw_forum] rVV10

Hi Yue-wen, Many thanks for your response. Look forward to it. Cheers, Yun On Fri, Mar 15, 2013 at 10:23 PM, Yue-Wen Fang wrote: > Hi, Yun > > SISSA has not implemented these codes in official version of pwscf. > > Regards > Yue-Wen FANG > > > 2013/3/8 Yun Wang

[Pw_forum] rVV10

Dear all, Does anyone know whether rVV10 method (PHYSICAL REVIEW B 87, 041108(R) (2013)) is available in the latest version? And which kind of ultrasoft pseudopotentials can we use (the ones for LDA or PW86)? Many thanks for your help in advance. Cheers, Yun -- Dr. Yun Wang Research Fellow