Ciao Tutti,
Pls how does one plot the Kohn-Sham wavefunctions in real space? Is
there a program/way to extract information from the PWSCF files and
write the wavefunction in *.xsf format (for xcrysden) or cube format?
Thank you for any help.
Omololu Akin-Ojo
Postdoctoral Fellow,
International
re of the KS eigenfunctions..you can plot it for each band and
> each k-point. For details have a look in the INPUT_PP.txt file in the
> Doc directory of QE distribution.
>
> Prasenjit
>
> On 27 June 2011 18:17, Omololu Akin-Ojo wrote:
>> Ciao Tutti,
>>
>> Pls how d
ord!
Best,
Omololu Akin-Ojo,
Theoretical Physics Department,
African University of Science and Technology (AUST),
Km 10 Airport Rd, Galadimawa,
Abuja NIGERIA
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Ciao Tutti,
I am trying to do a calculation with the PBE0 functional. I compiled
pw.x using -DEXX. However, I got the following message when I tried to
run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have
this error but this is obviously not what I want.
Thanks in advance for any
still running.
Grazie.
o.
On Thu, Aug 4, 2011 at 5:50 AM, Omololu Akin-Ojo
wrote:
> Ciao Tutti,
>
> I am trying to do a calculation with the PBE0 functional. I compiled
> pw.x using -DEXX. However, I got the following message when I tried to
> run. (If I replace input_dft='
1. Error (gulzar ahmed)
>> ? 2. problem in K_point selection. (Mahdi Faqieh nasiri)
>> ? 3. problem in K_Point selection. (Mahdi Faqieh nasiri)
>> ? 4. anyone meets the problem like this? (Robin H)
>> ? 5. About abbrevations of thermo.f (zafar rasheed)
>> ? 6. pw.x seg. fa
outdir = './SCRATCH/',
fildos='mydos.dat'
Emin=-25.0,
Emax=5.0,
DeltaE=0.00350
degauss=0.0036764705882352945
/
Grazie!
o.
Omololu AKIN-OJO
Postdoctoral Fellow,
International Centre for Theoretical Physics (ICTP)
Trieste, Italy.
--
* Seek GOD! *
ear Omololu Akin-Ojo,
> It is a known bug and fixed. You can update the version of the code
> you are using.
> It is not supposed to appear if consistent versions of pw is used for
> reading(post processing) and writing(tha actual calculation) the data..
> Thanks for reporting.
>
Try to see if specifying the full paths help.
E.g., try something like:
mpiexec /home/MyDir/bin/pw.x -in /scratch/MyDir/graph.inp >
/scratch/MyDir/graph.out
(where /home/MyDir/bin is the full path to your pw.x and
/scratch/MyDir/graph.inp is the full path to your output )
( I see you use "-
Hi,
I was aiming to run QE in parallel but I see the following message in
my output file; what am i doing wrong?
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Why is QE using a serial algorithm? I am using openmpi and QE
recog
ly to the subspace diagonalization, the rest of the run is parallel
>
> stefano
>
> On 04/11/2011 08:52 AM, Omololu Akin-Ojo wrote:
>> Hi,
>>
>> I was aiming to run QE in parallel but I see the following message in
>> my output file; what am i doing wrong?
>>
>
Ciao tutti,
I am trying to re-start a phonon calculation job on an sp6 machine
(CINECA) but I got the following error:
cannot open xml_recover file for writing
This error was reported in the past (see following link). Does anyone know
how to quickly fix this problem?
Alternatively, does anyone k
Thank you, Paolo. I will try it (ver. 4.0.5) anyway. If it's ph..x gives the
same results as ver. 4.2/1, I will hope it is bug-free.
La ringrazio.
o.
On Mon, Nov 8, 2010 at 3:03 AM, Paolo Giannozzi wrote:
> Omololu Akin-Ojo wrote:
>
> > Alternatively, does anyone know where
Ciao tutti,
Pls does anyone know a simple way to fix this error which I got from running
cp.x with 4 processors:
ERROR: 0032-117 User pack or receive buffer is too small (32) in MPI_Bcast,
task 1
ERROR: 0032-117 User pack or receive buffer is too small (16) in MPI_Bcast,
task 2
ERROR: 0032-117 U
r than my
maximum number of steps, nstep. It is still running so I don't know what it
will do at the end.
Grazie ancora.
o.
On Tue, Nov 16, 2010 at 7:19 AM, Paolo Giannozzi wrote:
> Omololu Akin-Ojo wrote:
>
> > I actually don't have a clue in which part of the program
>
On Tue, Nov 16, 2010 at 4:38 PM, Paolo Giannozzi
wrote:
>
> Omololu Akin-Ojo wrote:
>
> > It turns out that if one is NOT using orthogonalization='ortho' in
> > optimizing the electrons, the eigenvalues should not be computed
>
> this is completely irrelevant
Thank you very much, Paolo. I appreciate this.
I will write to the sys admins on CINECA and ask for an upgrade to 4.2.
Grazie ancora.
o.
On Thu, Nov 18, 2010 at 5:30 PM, Paolo Giannozzi
wrote:
> Omololu Akin-Ojo wrote:
>
>> The attachment is a test case -- running it on 4 process
Check Emin & Emax in your dos input; maybe they are outside the range
of the energy levels of the cluster.
o.
On Mon, Feb 14, 2011 at 12:33 PM, Paul Jennings wrote:
> Dear PWSCF Users!
>
> Is it possible to do a Gamma-point DOS and/or pDOS calculation? I have
> performed DOS and pDOS calculation
fildyn='inalsb.dyn',
electron_phonon='interpolated',
el_ph_sigma=0.005,
el_ph_nsigma=10,
trans=.true.,
ldisp=.true.,
nq1=4, nq2=4, nq3=4
/
Any help will be appreciated.
Thank you.
Omololu Akin-Ojo
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