[Pw_forum] "epsil" for GaN and ZnO (0001) surface

as ** *from phq+readin : error #1* *no elec. field with metals %%%* * * *Can anybody please help me out.* * * *Thanks in advance,* *MOHNISH -- * Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300

[Pw_forum] negative phonon frequency in GaN bulk

ome frequencies to be negative. Can anybody please tell me where I am going wrong.* Thanks in advance, Sincerely, mohnish -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300 -- next part -- An HTML attachment was scrubbe

[Pw_forum] how to plot phonon phonon modes after calculation

Thank you so much Dr. Eyvaz for your help Regards, MOHNISH On Wed, Apr 7, 2010 at 3:44 PM, Eyvaz Isaev wrote: > Dear Mohnish and QE users, > > --- On Wed, 4/7/10, mohnish pandey wrote: > Is there any plotting module for phonon modes especially? > >

[Pw_forum] how to plot phonon phonon modes after calculation

the phonon modes. Can anybody please tell me how to integrate all those informations and plot it.(Is there any plotting module for phonon modes especially?) Thanks alot in advance, Sincerely, MOHNISH -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR

[Pw_forum] phonon calculation for silicon

Thanks Dear Amandeep...It woked.. MOHNISH On Tue, Mar 30, 2010 at 10:27 AM, Amandeep Kaur wrote: > You need to give the title (a line header ) at the beginning of phonon > input file. > > On Mon, Mar 29, 2010 at 9:47 PM, mohnish pandey gmail.com>wrote: >

[Pw_forum] phonon calculation for silicon

namelist %% stopping ... p0_16851: p4_error: : 0 -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300 -- next part -- An HTML

[Pw_forum] SURFACE RECONSTRUCTION USING RELAX CALCULATION

ofilm" On Wed, Mar 10, 2010 at 3:40 PM, Giovanni Cantele < giovanni.cantele at na.infn.it> wrote: > > On Mar 10, 2010, at 10:35 AM, mohnish pandey wrote: > > > Dear users, > >I want to get the results for surface reconstructions > computationall

[Pw_forum] SURFACE RECONSTRUCTION USING RELAX CALCULATION

y to model reconstructions . Thanks in advance, MOHNISH -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/a

[Pw_forum] calculating the cell parameters in crystals

gt; now<http://clk.atdmt.com/UKM/go/195013117/direct/01/> > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721

[Pw_forum] calculation which will result in the change of the supercell symmetry

re thanks in advance. MOHNISH PANDEY My input file is calculation = 'relax' prefix='gold' outdir='/home/rajpala/Desktop/gold_3layers' pseudo_dir="/home/rajpala/Desktop/gold_3layers" / ibrav= 6, a = 4.23203772,c=20,nat= 6, ntyp= 1, ecutwfc = 35,ecutrho=280,occupa

[Pw_forum] Error: bfgs history already reset at previous step

Xinmofan Road 5#, > Nanjing, Jiangsu, China > ** > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100107/7d67608c/attachment.htm

[Pw_forum] Band structure calculation from geometry optimization output files.

in advance, MOHNISH PANDEY calculation = 'relax' prefix='silver' restart_mode='restart' nstep=200, outdir='/home/rajpala/Desktop/silver3hcp_7' pseudo_dir="/home/rajpala/Desktop/silver3hcp_7" / ibrav= 4, celldm(1) =9,celldm(3)=5.25099769,nat= 9, ntyp= 1,

[Pw_forum] Band structure calculation from geometry optimization output files.

for silver. Sincere Thanks in advance, MOHNISH PANDEY calculation = 'relax' prefix='silver' restart_mode='restart' nstep=200, outdir='/home/rajpala/Desktop/silver3hcp_7' pseudo_dir="/home/rajpala/Desktop/silver3hcp_7" / ibrav= 4, celldm(1) =9,celldm(3)=

[Pw_forum] problem in making monoclinic supercell

shi-yokohama > > > > > > *From:* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] > *On > Behalf Of *mohnish pandey > *Sent:* Sunday, December 27, 2009 10:58 PM > *To:* PWSCF Forum > *Subject:* [Pw_forum] problem in making monoclinic supercell >

[Pw_forum] problem in making monoclinic supercell

PECIES Ba 137.327 Ba.pbe-nsp-van.UPF Ti 47.867 Ti.pbe-sp-van_ak.UPF O 15.999 O.pbe-van_ak.UPF ATOMIC_POSITIONS (crystal) Ba 0.5 0.5 0.070375 Ti 0.25 0.0 0.070375 O 0.0 0.0 0.0 O 0.5 0.0 0.0 O 0.0 0.5 0.070375 K_POINTS (automatic) 5 5 1 0 0 0 -- Mohnish Pandey Y6262,4th Year Und

[Pw_forum] greetings

e MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listin

[Pw_forum] program for converting pwscf output file to crystal maker format

in advance. MOHNISH -- Mohnish Pandey Y6262,4th Year Undergraduate, Department of Chemical Engineering, IIT KANPUR -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091221/cf646088/attachment.htm

[Pw_forum] Is there a large difference between vc-relax calculation using "damp", "damp-w" and "bfgs", "bfgs" algorithm

ime (6-7 minutes) to get equilbrium bulk structure. Can anybody please explain me what is the thing which is making so much differnce? Sincere thanks in advance, Mohnish -- Mohnish Pandey Y6262,4th Year Undergraduate, Department of Chemical Engineering, IIT KANPUR -- next part --

[Pw_forum] confusion regarding parameter "press" and "press_conv_thr" in vc-relax calculation

onverging so finally I am not achieving convergence with respect to ion dynamics. So pressure is creating a problem for me. Can anybody please help me out.? Thanks in advance. MOHNISH -- Mohnish Pandey Y6262,4th Year Undergraduate, Department of Chemical Engineering, IIT KANPUR

[Pw_forum] surface energy convergence for thin films

0. 0.2130 N 0.0 0.0 0.2708 N 0. 0. 0.3279 N 0.0 0.0 0.3873 N 0. 0. 0.4443 N 0.0 0.0 0.5035 K_POINTS (automatic) 6 6 1 0 0 0 -- Mohnish Pandey Y6262,4th Year Undergraduate, Department of Chemical Engineering, IIT KANPUR -- next part

[Pw_forum] geometry optimization

Thank you so much dear Lorenzo... On Tue, Oct 27, 2009 at 9:32 PM, Lorenzo Paulatto wrote: > In data 27 ottobre 2009 alle ore 15:00:25, mohnish pandey > ha scritto: > > I can fix this problem by preserving the symmetry and > > getting eqb. lattice constan.? > >

[Pw_forum] calculating equilibrium lattice constant

rep ! $file | tail -1 | awk '{print $5}'` >echo E >> energies-file >done > > This is just a snippet you can place in your script as required. Please do > be careful about the way the quotation marks are pointing. > > Best wishes, > Hande > > On Mon, 26

[Pw_forum] geometry optimization

. Can anybody please help me how I can fix this problem by preserving the symmetry and getting eqb. lattice constan.? PS: I have gone through many tutorials availble for pwscf, but unluckily i didnt found it. Heartly thanks in advance, Mohnish -- Mohnish Pandey Y6262,4th Year Undergraduate

[Pw_forum] calculating equilibrium lattice constant

a shortcut for this I mean after running a loop I get a minimum energy file instead of doing it manually and then deciding which lattice parammeters fits to minimum energy.. Thanks in advance. Mohnish Pandey -- Mohnish Pandey Y6262,4th Year Undergraduate, Department of Chemical Engineering, IIT KANPUR

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