Re: [Pw_forum] Negative frequencies in proximity to the Gamma point problem

matic > 15 15 1 0 0 0 > *** > > Thanks in advance. > > Mohammad Alidoosti > -- > Institute for Research in Fundamental Sciences (IPM) > School of Nano-Science > Shahid Farbin Alley > Shahid Lavasani st &g

Re: [Pw_forum] view vibrational mode with j-ice

> Regards > > Alberto > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Bahadır SALMANKURT Ph.D. Candidate Department of Physics, Sakarya University, TURKEY _

Re: [Pw_forum] q-point list in matdyn.in

used by the fact that for > the same structure, the high symmetry points mentioned on the band > structure plots are different in different papers. > > It will be a great help if you or anyone from this forum can clear my > doubts. > > Best regards > Subhodip > > On Fri,

Re: [Pw_forum] q-point list in matdyn.in

_ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Bahadır SALMANKURT Ph.D. Candidate Department of Physics, Sakarya University, TURKEY ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] SCF do not converge

SITIONS {angstrom} > Pt 0.0 -0.0 -13.856406461 > Pt 0.0 -0.0 -6.928203230 > Pt 0.0 0.0 0.0 > Pt 1.414213562 0.816496581 -16.165807537 > Pt 1.414213562 0.816496581 -9.237604307 > Pt 1.414213562 0.816496581 -2.309401077 > Pt -0.00

Re: [Pw_forum] Point group changes when I modify ecutrho

the latter is incompatible with > hybrid functionals and with phonon calculations. > > On Fri, Jun 10, 2016 at 1:58 PM, Bahadır SALMANKURT > <bsalmank...@gmail.com> wrote: > > Dear All, > > > > I have been calculating structure parameter of ZrBeSi type crystal, whose >

[Pw_forum] Point group changes when I modify ecutrho

in advance -- Bahadır SALMANKURT Ph.D. Candidate Department of Physics, Sakarya University, TURKEY ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Regarding ph.x

; nq3 = 4, > tr2_ph = 1.0d-12, > / > > > > Thanks and Regards, > Manu > University of Waterloo > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Bahadır SALMANKURT Ph.D. Candidate Department of Physics, Sakarya University, TURKEY ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] B3LYP+D

sm.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Bahadır SALMANKURT Ph.D. Candidate Sakarya University, TURKEY ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Applying a perpendicular Electric Field

're using an ultrasoft pseudopotential. In such cases ecutrho > needs to > be larger than just 4 times ecutwfc. More like 10 times... Which is also > stated in > the documentation... > > > On 11/20/2015 03:27 PM, Bahadır salmankurt wrote: > > De

Re: [Pw_forum] Applying a perpendicular Electric Field

maximum of the saw needs to be in the vacuum region, but > in your > input it is within the layer. Change emaxpos to something close to 0, or > shift your > coordinates to the origin with respect to z. > > Regards > > Thomas > > > On 11/20/2015 12:54 PM, Bahadır salm

[Pw_forum] Applying a perpendicular Electric Field

{crystal} As 0.33326 0.0 0.558616161 As 0.66674 0.66670 0.481383839 K_POINTS {automatic} 31 31 1 0 0 0 -- Bahadır SALMANKURT PhD student Sakarya University, TURKEY ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] Parallel Execution

advance. > > > > > Amir M. Mofrad > > University of Missouri > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Bahadır SALMANKURT PhD student Sakarya University, TURKEY __

Re: [Pw_forum] Geometry (Structural) Optimization

cf calculation or should >> I define a thoroughly different input file for this calculation? What is >> the command to do so? Is it the same as pw.x or something else? Any help >> would be appreciated. >> >> >> Thank you, >> >> >> Amir >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Bahadır SALMANKURT PhD student Sakarya University, TURKEY ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] vc-relax (not orthogonal operation)

S1.58016 0.912213416 1.47480 > S1.58016 0.912213416 4.67020 > K_POINTS {AUTOMATIC} > 8 8 1 0 0 0 > > > Thanks > Sohail Ahmad > King Khalid University > Abha, Saudi Arabia > > > ___ > Pw_forum m

Re: [Pw_forum] Error while configuring for parallel operating

:24 GMT+03:00 Paolo Giannozzi <p.gianno...@gmail.com>: > If I remember correctly it is a compiler bug that shows up only in some > versions of the Intel compiler > > Paolo > > On Sat, Sep 26, 2015 at 12:31 PM, Bahadır salmankurt < > bsalmank...@gmail.com> wrote: &g

[Pw_forum] Error while configuring for parallel operating

Dear All, I successfully installed v 5.1.1, v 5.1.2 v 5.2.0 for parallel operating. But I have faced a error in v 5.2.1 IN DIFFERENT COMPUTER as the following. force_lc.f90(20): error #6580: Name in only-list does not exist. [ESM_FORCE_LC] USE esm,

Re: [Pw_forum] Is there any way to perform phonon calculation depending on temperature?

QHA means assuming that the phonon dispersion > depends on the temperature only via the lattice expansion, if this > approximation is acceptable for you, you can use QHA. > > kind regards > > On Sunday, September 20, 2015 01:35:10 PM Bahadır salmankurt wrote: > > Dear All > > &g

[Pw_forum] Is there any way to perform phonon calculation depending on temperature?

Dear All Is there any way to perform phonon calculation (Phonon dispersion and DOS) depending on temperature? Is it possible to make it with QHA? If so, How Can I calculate ? Thanks Best Regards -- Bahadır SALMANKURT Sakarya University, TURKEY Ph.D. student of Physics

Re: [Pw_forum] problem in optimizing nanotubes in QE

zation is not giving > any way to optimized geometry. Please suggest a solution for this. > > -- > > Naiwrit Karmodak > Research Scholar, > C/o Prof E. D. Jemmis. > Inorganic and Physical Chemistry, > Indian Institute of Science, Bangalore-560012 > > > > _

Re: [Pw_forum] sh: 1: Error in running of ElaStic code

s sh: 1: sgroup: not found." > > How to solve it? > > Thanks > > Mojtaba Mirseraji > Ph.D. Candidate > Department of Physics > Arak Univ. > IRAN > > > On 8/25/15, Bahadır salmankurt <bsalmank...@gmail.com> wrote: > > Dear Mojtaba Mirs

Re: [Pw_forum] sh: 1: Error in running of ElaStic code

Dear Mojtaba Mirseraji please add these line to .bashrc export PATH=$PATH:$Elas-tic:. export BERRYPI_PATH=$Elas-tic/SRC_BerryPI/BerryPI export BERRYPI_PYTHON=/usr/bin/python3.2 ===> change version according to yours. alias berrypi="${BERRYPI_PYTHON} ${BERRYPI_PATH}/berrypi" if you overcome

Re: [Pw_forum] segmentation fault

Dear Vishal Gupta what is QE version? the same error occured when I was computing band structure in qe 5.2.0 not 5.1.1. maybe a older version can solve the problem. bests 2015-08-21 20:43 GMT+03:00 Vishal Gupta : > I've been running an SCF calculation for a fee Ni

Re: [Pw_forum] Computer cluster Parallel run:-Reg

Dear Suresh I faced the same problem. to deal with this, please uninstall mpi(if you use it) and install older version. then configure and makeall espresso again for this. 2015-08-11 16:58 GMT+03:00 Axel Kohlmeyer : > On Tue, Aug 11, 2015 at 7:01 AM, Suresh A

Re: [Pw_forum] Input_keyword_Explanation[Basic]

Dear Abir Shadman Please read input file description => http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html ​Best Regards​ 2015-08-10 19:55 GMT+03:00 Abir Shadman : > Dear all, > > I am a new user. I have gathered enough information from this forum to >

Re: [Pw_forum] Dielectric constant of Monolyer MoS2 in .ph

Dear Kanak Datta if the system is considered metalic, it gives a error like "no elec. field with metals". Please do calculation in non-metalic condition. regards 2015-08-08 23:48 GMT+03:00 Kanak Datta : > Dear researchers > > Is it possible to calculate static dielectric

Re: [Pw_forum] Convergence of relax of slab calculation

Dear Ari P Seitsonen, I didnt know that mixing_mode='local-TF' effect initial magnetic moments. thanks for this. By the way, Do you know about e field configuration? for example, for slab + molecule systems whose atomic positions are in 0.5 and 0.65 along z direction , respectively, what must

Re: [Pw_forum] Convergence of relax of slab calculation

Dear ben, for slab calculation, please use mixing_mode='local-TF' in and reduce mixing_beta=0.3 or less. Also adding extra band effect the converging. Bests Bahadir 2015-08-05 6:12 GMT+03:00 ben liew : > Dear PWSCF users, > > Hi, I am a new user of Pwscf. I am working

Re: [Pw_forum] (no subject)

Hi mohammed please recheck input file whether there is a missing command or not. also you can attach input file here to understand problem. bests Bahadir 2015-08-04 17:56 GMT+03:00 mohammed shambakey : > Hi > > I trying to run the following command > > mpirun -np 8 pw.x <

Re: [Pw_forum] ESM and ESM_w

d regards > N. Malaza > > On Thu, Jul 30, 2015 at 9:38 AM, Bahadır salmankurt <bsalmank...@gmail.com > > wrote: > >> Dear Nkosinathi, >> >> It seems the problem occured in iterations. Can you give us input file? >> >> pls reduce mixing_beta to 0.3 or

Re: [Pw_forum] ESM and ESM_w

Dear Nkosinathi, It seems the problem occured in iterations. Can you give us input file? pls reduce mixing_beta to 0.3 or lower. also change mixing_mode to local_TF and add a few extra bands. *bests* Bahadir 2015-07-30 9:48 GMT+03:00 Nkosinathi Malaza : > Dear family, >

Re: [Pw_forum] How to apply e field for slab?

also * tefield = .true.* in control. Best wishes Bahadir 2015-07-23 17:37 GMT+03:00 Bahadır salmankurt <bsalmank...@gmail.com>: > Dear all, > > I want to apply e-field this structure. grap + mol. graphene stands at > 0.48 and molecule stands at 0.70 at z direction. in th

[Pw_forum] How to apply e field for slab?

Dear all, I want to apply e-field this structure. grap + mol. graphene stands at 0.48 and molecule stands at 0.70 at z direction. in this case, what must the values of emaxpos and eopreg be? or Is it correct way to apply e field? I have read the input file descriptions but it didnt give me a

Re: [Pw_forum] Convergence issue in MoS2 super cell

Dear Mahendra Jalkhediya I have reached converged end(espresso-5.2.0 , in 38 iterations) in your input file by changing these parameter: starting_magnetization = 0.1D0 *to* starting_magnetization(2) = 0.1D0, smearing='gaussian'* to* smearing='mp', mixing_beta = 0.5D0 *to* mixing_beta = 0.3D0 and

Re: [Pw_forum] Convergence issue in MoS2 super cell

. 2015-07-21 23:28 GMT+03:00 Mahendra Jalkhediya < jalkhediya.mahen...@gmail.com>: > Dear Giovanni Cantele and Bahadır salmankurt > *I will modify my input file as you suggested and will update you > what happens.* > > *Regards* > *Mahendra Jalkhediya* > *IIT Kanpur* >

Re: [Pw_forum] Convergence issue in MoS2 super cell

Dear Mahendra Jalkhediya, Please try to reduce mixing beta , degaouss or change pseudopotantial if possible. Hope this work Regards Bahadir 2015-07-21 19:21 GMT+03:00 Mahendra Jalkhediya < jalkhediya.mahen...@gmail.com>: > I am relaxing the MoS2 super cell with adatom containing 28 atoms (1 K

Re: [Pw_forum] How to calculate charged system binding energy?

Dear Mostafa Y. thanks for the useful informations 2015-07-19 5:29 GMT+03:00 Mostafa Youssef : > Dear Bahadir > > First, charged slabs are problematic because their total energy does not > converge with respect to vacuum thickness. You can test on a simple model. > However,

Re: [Pw_forum] error in running pw.x command

Dear Mohaddeseh et co, installing one of the old version of mpi could solve the problem. 2015-07-20 10:06 GMT+03:00 Ari P Seitsonen : > > Dear Mohaddeseh et co, > > Just a note: I used to have such problems when I had compiled with > MKL-ScaLAPACK of old version,

[Pw_forum] How to calculate charged system binding energy?

Dear pwscf users, I want to calculate charged system binding energy. I have been trying to calculate slab + molecule binding energy. For non vdw(van der waals) and vdw interaction(input_dft='vdw-df2'), I got good results. The binding energy with vdw is about 0.62 ev . But When I gave one