2.528922921 1.430926894 -0.090219298
> C2.544546281 0.011979550 -0.080086702
> K_POINTS automatic
> 15 15 1 0 0 0
> ***
>
> Thanks in advance.
>
> Mohammad Alidoosti
> --
> Institute fo
egards
>
> Alberto
>
>
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Bahadır SALMANKURT
Ph.D. Candidate
Department of Physics, Sakarya University, TURKEY
___
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, Aug 5, 2016 at 9:26 AM, Baha
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Bahadır SALMANKURT
Ph.D. Candidate
Department of Physics, Sakarya University, TURKEY
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OMIC_SPECIES
> Pt 195.084 Pt.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS {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 -0.0 1.632993162 -18.475208614
> Pt -0.0 1.632993162 -11.547005384
> Pt -0.0 1.632993162 -4.618802154
>
>
>
> Thanks in advance,
> regards
>
> R. Lelis-Sousa.
> UFT/TO/Brazil.
>
>
>
> --
> Tenha uma ótima semana,
>
> Atenciosamente,
>
>
> Dra. Regina Lélis de Sousa
> Professor Adjunto -- Universidade Federal do Tocantins
> Campus de Araguaína
> Rua Paraguai SN -- Esquina com a Urixamas
> Telefone: +55(63)2112-2283
> Caixa Postal 132
> CEP: 77.838-824
> Tocantins.
> "Success is knowing that you have done your best and have exploited your
> God-given or gene-given abilities to the next maximum extent. More than
> this, no
> one can do...". Prof. Alan Graham MacDiarmid
>
>
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Bahadır SALMANKURT
Ph.D. Candidate
Department of Physics, Sakarya University, TURKEY
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ible with
> hybrid functionals and with phonon calculations.
>
> On Fri, Jun 10, 2016 at 1:58 PM, Bahadır SALMANKURT
> wrote:
> > Dear All,
> >
> > I have been calculating structure parameter of ZrBeSi type crystal, whose
> > point group is D6_h. When I take ecutrh
advance
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Bahadır SALMANKURT
Ph.D. Candidate
Department of Physics, Sakarya University, TURKEY
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,
> amass(2) = 47.867,
> amass(3) = 15.9994
> outdir = '/home/user/espresso-5.3.0/PBTIO/'
> nq1 = 4,
> nq2 = 4,
> nq3 = 4,
> tr2_ph = 1.0d-12,
> /
>
>
>
> Thanks and Regards,
> Manu
> University of Waterloo
>
> __
***
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail:
> http://www.ism.cnr.it/en/staff/giuseppe-matt
potential. 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:
>
> Dear Dr. Thomas Brumme,
>
> Thank you for
/prb/abstract/10.1103/PhysRevB.63.205426
>
> Furthermore, the 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.
>
> Reg
000 0.0
1.799099198 3.116138270 0.0
0.0 0.0 18.
ATOMIC_SPECIES
As 74.921595 As.pbe-n-van.UPF
ATOMIC_POSITIONS {crystal}
As 0.33326 0.0 0.558616161
As 0.66674 0.66670 0.481383839
K_POINTS {automatic}
31 31 1 0 0 0
--
Baha
u in advance.
>
>
>
>
> Amir M. Mofrad
>
> University of Missouri
>
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Bahadır SALMANKURT
PhD student
Sakarya University, TURKEY
_
ctural (geometry) optimization next. The documentation for this
>> purpose was not that helpful and I have a couple of questions, for
>> instance should I use the data generated from the scf calculation or should
>> I define a thoroughly different input file for this calculation? What is
>> the c
95.96 Mo.pw91-n-van.UPF
> S 32.06 S.pw91-van_ak.UPF
> ATOMIC_POSITIONS {Angstrom}
> Mo -0.00016 1.824426860 3.07250
> S1.58016 0.912213416 1.474800000
> S1.58016 0.912213416 4.67020
> K_POINTS {AUTOMATIC}
> 8 8 1 0 0 0
>
>
> Thanks
&
:24 GMT+03:00 Paolo Giannozzi :
> 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:
>
>> Dear All,
>&
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,
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
> >
> > Is there any way to perform
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
1 1 10 1 1 1
>
> This is a 3,3 nanotube. I have also tried with 6,6 nanotube and the
> problem is same. Both david and cg option for diagonalization is not giving
> any way to optimized geometry. Please suggest a solution for this.
>
> --
>
> Naiwrit Karmodak
> Research Scho
ot found."
>
> How to solve it?
>
> Thanks
>
> Mojtaba Mirseraji
> Ph.D. Candidate
> Department of Physics
> Arak Univ.
> IRAN
>
>
> On 8/25/15, Bahadır salmankurt wrote:
> > Dear Mojtaba Mirseraji
> >
> > please add these line to .ba
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
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 system on High
> performance
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
> wrote:
> > Respected Sir/Friends,
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
> write some codes. Howev
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 constant of mono/bi la
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 valu
Dear ben,
for slab calculation, please use mixing_mode='local-TF' in&electrons 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 on slab calcula
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 < ./6x6-6+6H+F.scf.in >
laza :
> Hi Bahadir,
>
> Thank you for assistance, I have attached the input file.
>
> Kind regards
> N. Malaza
>
> On Thu, Jul 30, 2015 at 9:38 AM, Bahadır salmankurt > wrote:
>
>> Dear Nkosinathi,
>>
>> It seems the problem occured in iterations. Can
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,
>
> I want to introduce t
also * tefield = .true.* in control.
Best wishes
Bahadir
2015-07-23 17:37 GMT+03:00 Bahadır salmankurt :
> 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
>
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 cl
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
.
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*
>
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
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, there is a trick to
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, indeed around 11.1, when I ran
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 addition
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