[Pw_forum] Phonon freqencies

Dear QE users I am computing phonon frequencies for BeS. I am attaching here the output file part q = (0.0 0.0 0.0 ) ** freq (1) = 0.105756 [THz] = 3.527650 [cm-1]

[Pw_forum] Operating system error: Cannot allocate memory

hi when i run 2*2*2 supercell coantining 64 atom with Ecut=30 ryd Ecutrho=240.0 then it run smoothly but when i take Ecut=40 ryd Ecutrho=320.0then get following message and program terminated. Operating system error: Cannot allocate memory Allocation would exceed memory limit

[Pw_forum] Supercell for fcc lattice (ibrav=2)

Hi How to construct and imply a 2x2x2 supercell for ibrav=2 i.e. cubic fcc lattice of rock-salt NaCl type structure having space group 225. also suggest how to get atomic position for it. My single unit cell input file is as &CONTROL calculation = 'scf' , restart_m

Re: [Pw_forum] bands

this is the ploatband.in file i have run sibands.dat -7.0 20 sibands.xmgr sibands.ps 6.255 1.0 6.255 what does 6.255 and fifth line 1.0 6.255 means ? On Tue, Jul 11, 2017 at 6:41 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > > On 11 Jul 2017, at 13:23, Uttam Pa

Re: [Pw_forum] bands

Thanks i got it. Now i have small queries 1. Is there any dependency between k points used in scf calculation and bands calculation. Or we can give k points in bands calculation independent of k points used in scf calculations. 2. Description about plotband.x input. 2. Can bands.dat.gnu obtained

Re: [Pw_forum] bands

kindly suggest that after pw run in 'bands' calculations what to do to compute and plot the band structure. On Tue, Jul 11, 2017 at 2:06 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > > On 11 Jul 2017, at 09:06, Uttam Paliwal wrote: > > Respected memb

[Pw_forum] bands

Respected members I want to compute band structure for silicon. Is it necessary to run "nscf" calculation or i can directly do by running "bands" after scf run -- ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] atomic position with crystal_sg

hi I am running the Si example given in PWgui-6.1. When I give space group 227 and atomic position 0 0 0 then Xcrysden is showing Simple FCC structure of Si while withoutspace group number the original file is showing diamond structure in xcrysden. Also the calculated energy is different. I am giv

Re: [Pw_forum] Problem with PWgui-6.0

now i get this error PWgui: using the system default "tclsh" interpreter PWGUI : /cygdrive/d/qe60/qe-6.0/pwgui-6.0 GUIB engine : /cygdrive/d/qe60/qe-6.0/pwgui-6.0/lib/Guib-0.5.1 couldn't load file "/usr/bin/tk85.dll": No such file or directory while executing "load /usr/bin/tk85.dll

[Pw_forum] Problem with PWgui-6.0

*I have all required packages including Itcl, Itk, Tcl, Tk, Iwidget etc* *kindly solve tis* *-- * Uttam Paliwal *Assistant Professor* Department of Physics J.N.V. University Jodhpur (India) Phone- 7597908441 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] example of cnt

e example I sent you), but > it is enough > to generate two unit cells to guess it. > > Giovanni > > > On 27 Jan 2017, at 16:03, Uttam Paliwal wrote: > > thanks > > Please suggest any tool to generate the atomic position of C atoms > described in exam

Re: [Pw_forum] example of cnt

470765814 > C .3593423861 -3.4189144339 1.2470765814 > C 2.7811955592 -2.0206568533 1.2470765814 > C 3.3626237552 -.7147477443 1.2470765814 > K_POINTS { automatic } > 1 1 21 1 1 > > On 27

[Pw_forum] example of cnt

hi is there any example to compute scf and nscf calculations of any kind of simple Carbon nanotube in QE. If there is any archive then please suggest how to construct a simple CNT in QE. -- Uttam Paliwal *Assistant Professor* Department of Physics J.N.V. University Jodhpur (India) Phone

Re: [Pw_forum] floating-point exceptions are signalling: IEEE_DENORMAL

Thanks So it is not to worry about. On Jan 9, 2017 5:35 PM, "Matic Poberznik" wrote: > Dear Uttam, > > > > > running the scf calculation...Note: The following floating-point > > exceptions are signalling: IEEE_DENORMAL > > I think the question was already answered here: > > http://qe-forge.org/

[Pw_forum] floating-point exceptions are signalling: IEEE_DENORMAL

Hi when i run run_example script form PP example then it runs successfully. But I find a warning messege . The termial windows show following $ ./run_example /cygdrive/d/qe60/qe-6.0/examples/pp/example01 : starting This example shows how to use pw.x and postprocessing codes to make a contour pl

[Pw_forum] Pwgui for gw

Hi Can pwgui6.0 be used for general calculations. If yes then please guide. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Crystal space group

Hi how to provide crustal space group number (eg 216 for zinc blende type) instead of *ibrav* lebel. -- ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Xcrysden

MANY MANY THANKS NOW IT IS WORKING On Fri, Nov 18, 2016 at 12:37 PM, Uttam Paliwal wrote: > the error message is > > couldn't execute "xcrysden": no such file or directory > couldn't execute "xcrysden": no such file or directory > wh

Re: [Pw_forum] Xcrysden

]" (procedure "tk::MenuInvoke" line 50) invoked from within "tk::MenuInvoke .gui0.shellchildsite.menubar.menubar.view.menu 1" (command bound to event) KINDLY HELP On Thu, Nov 17, 2016 at 5:21 PM, Tone Kokalj wrote: > On Thu, 2016-11-17 at 15:47 +0530, Uttam Paliwal wrote: >

Re: [Pw_forum] Xcrysden

Kindly forget previous mail Now it is active but when i click " structure with xcrysden" then following error message displayed Exec couldn't find xcrysden : no such file or directory Please help On Nov 17, 2016 12:44 PM, "Uttam Paliwal" wrote: > sorry it didn

Re: [Pw_forum] Xcrysden

es. If it works you should be able > > to run xcrysden by simply typing: > > > > xcrysden > > > > in any directory and PWgui should be able to find it. > > I hope this helps, > > > > Best regards, > > > > Matic > > > > > &g

Re: [Pw_forum] Xcrysden

Yes it is running by terminal using ./xcrysden commond. On Nov 16, 2016 3:39 PM, "Matic Poberznik" wrote: > Dear Uttam, > > > Hi > > I have installed espresso 6.0 on cygwin (windows8.1). PWGUI6.0 is > > working fine but not unable to launch xcrysden through pwgui. This > > option is inactive i.

[Pw_forum] Xcrysden

Hi I have installed espresso 6.0 on cygwin (windows8.1). PWGUI6.0 is working fine but not unable to launch xcrysden through pwgui. This option is inactive i.e. faded. Kindly help ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listi

Re: [Pw_forum] compilation error

kindly tell how to fix it if you have any idea On Thu, Sep 22, 2016 at 2:31 PM, Paolo Giannozzi wrote: > This is again related not to QE but to your software configuration > Paolo > > Il 22/set/2016 10:34 AM, "Uttam Paliwal" ha scritto: > >> thanks i get rid of

Re: [Pw_forum] compilation error

" line 62) kindly help On Wed, Sep 21, 2016 at 11:58 AM, Paolo Giannozzi wrote: > It looks like a problem of your mpif90 compiler, not of QE > > Paolo > > On Wed, Sep 21, 2016 at 8:21 AM, Uttam Paliwal wrote: > >> >> i i am trying to compile espresso -6

[Pw_forum] compilation error

resso-6.0-beta/S3DE/iotk/src'make[1]: *** [extlibs_makefile:56: libiotk] Error 2make[1]: Leaving directory '/cygdrive/f/espresso-6.0-beta/install'make: *** [Makefile:182: libiotk] Error 2* *kindly suggest solution* -- Uttam Paliwal *Assistant Professor* Department of Physics J