[Pw_forum] partial phonon density of states

be very helpful for me if someone give idea about these calculation. Thanks in advance. Surender IIT KANPUR ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] about ploting of phonon dispersion

calculation with matdyn.x for phonon-dispersion. Is it fine to take above high symmetry points for phonon-dispersion calculation or I have to take different q-points. Thanks in advance Regards Surender IIT Kanpur INDIA ___ Pw_forum mailing list Pw_forum

[Pw_forum] about Tc calculation

Dear all, I have calculated Tc for my binary systems for that I performed lambda.x and I got 10 values in lambda.out file. Now my question is which value of Tc I should take out of 10 values. Thank you in advance. Regards Surender IIT Kanpur INDIA

[Pw_forum] about Tc calculation

Dear all, I have calculated Tc for my binary systems for that I performed lambda.x and I got 10 values in lambda.out file. Now my question is which value of Tc I should take out of 10 values. Thank you in advance. Regards Surender IIT Kanpur INDIA

Re: [Pw_forum] Pw_forum Digest, Vol 120, Issue 27

> Send Pw_forum mailing list submissions to > pw_forum@pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-requ...@pwscf.org > > You can

[Pw_forum] Phonon-calculation

-MgB2.dyn', elph=.true., trans=.true., ldisp=.true., nq1=4, nq2=4, nq3=4 / could anybody please help me to rectify this error. thank you in advance. Surender IIT Kanpur ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman

Re: [Pw_forum] nscf calculation

Hi, Did you change the ecutwfc/ecutrho? If you did then you may get this error message, solution is to keep the value of ecutwfc/ecutrho same both in scf and nscf calculations. Regards, Surender Kumar > Dear all, > > I am trying to calculate the nscf of MoS2 sheet. I have suc

[Pw_forum] (no subject)

Dear users why the Transmission in ZGNR is proportional to number of layers of unit cells,is there any physical meaning here. Please respond reagrds Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)... Mob-7891949445 *Birla Institute

Re: [Pw_forum] Regarding the installation problem in running configure.

Hi, The message is quite clear, it appears to me that you don't have read/write permission. Since its not really related to QE installation, let's carry on this discussion elsewhere. I have already sent you an email via my GMail account. Surender > hi surender, > > on running the

Re: [Pw_forum] Regarding the installation problem in running configure.

ng "ls -a" command) export LD_LIBRARY_PATH="/home/vipin/fftw":${LD_LIBRARY_PATH} And run the following command . ~/.bashrc (5) Now go to your QE directory and follow the steps outlined in my last email. Surender > hi surender, > actually FFTXLib is already there b

Re: [Pw_forum] Regarding the installation problem in running configure.

Hi, I will suggest you to first ask the system administrator whether he had already installed the FFTW library somewhere? If he hadn't then you can ask him to do the same or you can install it in your home directory (I can help with the installation). Surender > Thank you so much suren

Re: [Pw_forum] Regarding the installation problem in running configure.

and paste the fftw3.f file in FFTXlib folder in espresso-5.3.0. If you can't locate fftw3.f then you will have to ask your sysadmin either to locate or install the same. Surender Kumar PS : Both options worked for me (Cluster with CentOS release 5.4) > Hi surender > my OS is centOS. >

Re: [Pw_forum] Regarding the installation problem in running configure.

/pw_forum%40pwscf.org/msg27600.html HTH Surender Kumar > Dear all, > > I am a novice to this field of computational studies and i am trying to > install quantum espresso version 5.3.0 in linux so as I run the > configuration file I am getting an error which says unable to find a &g

Re: [Pw_forum] Error in routine read_rho_xml (1): dimensions do not match

Hi, May be because, you have changed ecutrho from 320 Ry (in scf) to 160 Ry (in nscf). Surender Kumar > Dear all, > > I am now calculating the DOS of CsPbI3 using espresso-5.2.0 and would like > to know the contribution of each atom. I succeeded in the calculation of > Pb2+

Re: [Pw_forum] Segmentation Fault in Subroutine divide_class.f90

Thank you very much. > Sorry it is the 0.866025 in cell parameters that has too few digits. It > should be \sqrt{3}/2. 0.8660254 is sufficient in my PC to find the > correct classes. > > Andrea > > On Tue, 2015-12-15 at 17:19 +0530, Surender wrote: >> Dear Andrea,

Re: [Pw_forum] Segmentation Fault in Subroutine divide_class.f90

got the same error (for all the atomic positions), did I miss something? > Please add more digits to 1/3 and 2/3. > > HTH, > > Andrea > > On Tue, 2015-12-15 at 16:34 +0530, Surender wrote: >> Dear All, >> >> I am trying to run the following input file us

[Pw_forum] Segmentation Fault in Subroutine divide_class.f90

. I tried the same input file with QE-5.2.0 and QE-5.2.1 as well but received the same error. To me, it appears to be related to symmetry because if I use the flag nosym=true , pw.x works fine but takes too long to complete. Please help. Regards, Surender Kumar IIT Bombay, India scf.out Description

Re: [Pw_forum] PWscf_ERROR_5010 PLEASE_HELP

Hi, >> ntype=2 it's ntyp Regards, Surender ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] (no subject)

I want to compare my results with QE results can any body share with me input file of GNR's results of EK ,DOS and conductance curves.I shall be highly thankful . regards Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)... Mob-7891949445

[Pw_forum] regarding Graphene nano ribbon

Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)... Mob-7891949445 *Birla Institute of Technology & Science,* Pilani Pilani 333031, Rajasthan, India ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] regarding supercells in graphene nanoribbons

interval =3.5,while lower energy interval is -3.5.Now my Hamiltonian is becoming 24 *24 order in terms of blocks matrices.this is the geometry of the Graphene nano ribbon sir regards Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)... Mob-7891949445

Re: [Pw_forum] regarding supercells in graphene nanoribbons

Thanks sir,but i have written it in matlab code,and i am getting the LDOS ,conductance as well as EK diagram,there is hoppings inside supercells also sir,I can share the matlab script here if you want. regards Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus

Re: [Pw_forum] regarding supercells in graphene nanoribbons

Thanks a lot sir,i have taken width of the ribbon is 4,but now in my calculation it is becoming two times ,that means 8 sir,which i am not able to understand sir,why it is happening like this sir.Please help me in this matter sir. regards Surender Pratap Research Scholar Physics Department BITS

[Pw_forum] regarding supercells in graphene nanoribbons

Dear all users Can any body tell me please how many atoms are taken into supercells of Hamiltonian,in my calculation of graphene nanoribbons ,i am taking 8,is it right to take 8 ,how 8 are coming i am not able to understand. regards Surender Pratap Research Scholar Physics Department BITS

Re: [Pw_forum] Basis sets (plane wave)

Dear sir I am new at QE want to solve my Graphene problem with QE,Is it possible to solve with this software sir,or not. with regards Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)... Mob-7891949445 *Birla Institute of Technology & Sci

Re: [Pw_forum] Regarding Quantum Espresso

Thanks sir for your mail,i need to install gfortran for this also or not sir? please i am new user ,i dont know this sir. with regards Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)... Mob-7891949445 *Birla Institute of Technology & Sci

[Pw_forum] Regarding Quantum Espresso

Dear sir I want to use Quantum -Espresso in my research work,can you please tell me how to use it sir? whether i need to download more software along with this or what sir. with regards Surender Pratap Research Scholar Physics Department BITS Pilani,Pilani Campus Rajsthan-333031(INDIA)... Mob

Re: [Pw_forum] about GGA+U calculation

e For Zn hubbard_l = 2 -> it's applied to d manifold For O hubbard_l = 1 -> it's applied to p manifold Regards, Surender IIT Bombay ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Input file shows diffrent structure in xcrysden.

3.00 He.blyp-hgh.UPF ATOMIC_POSITIONS (angstrom) He0.000.000.00 K_POINTS (automatic) 4 4 4 1 1 1 Regards, Surender IIT Bombay, India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] problem in installation of quantum espresso version 5.1

nning configure). Regards, Surender IIT Bombay, India

[Pw_forum] Xcrysden display incorrect structure (when using angstrom units)

wing: [ref] A. Kokalj, Comp. Mater. Sci., Vol. 28, p. 155, 2003. Code available from http://www.xcrysden.org/. TCL_LIBRARY=/home/surender/src/xcrysden-1.5.53-bin-semishared/external/lib/tcl8.5 XCRYSDEN_TOPDIR=/home/surender/src/xcrysden-1.5.53-bin-semishared XCRYSDEN_SCRATCH=

[Pw_forum] Xcrysden display incorrect structure (when using angstrom units)

the file menu to load the file. It's not a very big issue but sometime it's annoying especially when you need to visualize the structures quite frequently. Regards, Surender > > On 1 Jun 2014, at 17:41, Paolo Giannozzi wrote: > >> I am not sure that xcrysden can understand the >

[Pw_forum] Xcrysden display incorrect structure (when using angstrom units)

miss something. I am using XCrysDen Version: 1.5.53 on Ubuntu-12.04 LTS. Any help would be appreciated. Thanks, Surender IIT Bombay, India

[Pw_forum] error in running band structure calculation in example01 under PW folder (QE version 5.0.2)

your binary and pseudo files are properly set (see environment_variables) Surender

[Pw_forum] regarding input file of QE code

Hi, I can't reproduce your error, but I am using xcrysden-1.5.53-bin-semishared. Surender > hello QE and xcrysden user > i am opening my input file with xcrysden but xcrysden not open my input > file . but output file is open with it. when i open my input file this > error infor

[Pw_forum] parallel compilation

elated to some unrecognized/misspell variable in your input file ..with out a look at the input file no one can really point out the mistake. Surender

[Pw_forum] Installation problem

gcc.4.7.0/ Now you can add the following two lines to your .bashrc file *** CORRECTED *** export PATH='/opt/gcc-4.7.0/bin':$PATH export LD_LIBRARY_PATH='/opt/gcc-4.7.0/lib':$LD_LIBRARY_PATH to check (if path is correct) which gfortran which gcc should point to above path. Surender

[Pw_forum] Installation problem

.4.7.0/ Now you can add the following two lines to your .bashrc file export PATH='/opt/gcc-4.7.0':$PATH export LD_LIBRARY_PATH='/opt/gcc-4.7.0':$LD_LIBRARY_PATH to check (if path is correct) which gfortran which gcc should point to above path. Surender

[Pw_forum] Installation problem

may be you can find a better answer. http://www.democritos.it/cgi-bin/htsearch?words= Surender IIT Bombay > Hi all, > > When I ran example01 in PW, the following er

[Pw_forum] Installation problem

Hi Yantao Wu May be you need to put a space between ENDIF and & then do make clean and recompile the code Surender IIT Bombay, India > Dear QE users, > > Recently I reinstalled QE-5.0.2 on my computer, but the following error > message resulted: > > " > gf

[Pw_forum] Correct patches for Quantum Espresso v5.0.2

I had downloaded and installed QE-5.0.2 from http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse_package_id=18 and then applied the patch "missing.diff" will it be ok or do I have to apply any other patches?? Surender IIT Bombay, India > On Wed, 2013-05-08 at 17:24

[Pw_forum] gamma_only problem with bands.x

Hi Hi, thanks Prasenjit & Lorenzo Paulatto for the info. > Thank you for reporting. > It is a known bug of v5.0.2 see here for a fix: > > > bests > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone:

[Pw_forum] gamma_only problem with bands.x

only) CALL errore('bands','gamma_only case not implemented',1) So, I want to know whether the above trick has some unintended effect on results. Thanks Surender IIT Bombay, India -- next part -- A non-text attachment was scrubbed... Name: si.scf.in Type: application/octe

[Pw_forum] qe does not read input file

n of libraries? i have attached my input file and output file. please help. surender iit bombay

[Pw_forum] problem with plotband.x

which might be helpful in diagnosing the problem. Thanks & regards, Surender IIT Bombay, India PS : "siband.ps" is the calculated band structure while "siband.actual.pdf" is from hands on tutorials -- next part -- A non-text attachment was scrubbed